Entering Link 1 = C:\G09W\l1.exe PID= 4712. 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 21-Oct-2011 ****************************************** %chk=C:\G09W\MBAQD\cMBAQD.chk ------------------------------------- # opt b3lyp/lanl2dz direct optcyc=100 ------------------------------------- 1/6=100,14=-1,18=20,19=15,26=3,38=1/1,3; 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; 1/6=100,14=-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; 1/6=100,14=-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; --------- MBAQD OPT --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Cd 0.35192 -0.39199 2.17966 C -0.29774 0.0064 -3.17418 Te 0.71925 0.0652 5.03759 C 0.93311 -0.23148 -4.06766 Cd 3.54345 0.19921 5.42466 C 1.71242 -1.4198 -3.47588 Cd -0.603 2.55539 5.49636 C 2.22361 -0.99557 -2.08663 Cd -0.62019 -2.09797 6.33612 C 0.99467 -0.75338 -1.18978 Te 3.10675 -0.25042 1.56974 C 0.21113 0.43228 -1.78453 Te -1.10194 1.97083 1.60536 S 0.48783 -1.75999 0.18803 Te -1.28813 -2.65818 2.54985 C 1.35841 0.62328 -5.27591 Te 4.89144 2.53317 4.92873 O 0.96788 0.31639 -6.43216 Te 4.90966 -2.15504 5.55304 O 2.19698 1.76561 -5.08411 Cd 3.84656 -2.54959 3.03164 H -1.31824 -0.16248 -3.44794 Cd 3.86552 2.32255 2.37462 H 1.81859 -2.38804 -3.91875 H 3.24506 -0.83052 -1.81417 Te -3.30606 2.70773 5.75841 Te 0.65965 4.90487 5.0028 H 0.10077 1.40029 -1.3422 Te 0.67798 -4.48954 6.48496 Te -3.33689 -2.02254 6.72535 H 2.0026 2.42186 -5.75729 Cd 0.74846 3.96234 2.40101 Cd -3.40495 1.60174 3.21613 Cd -3.50976 -1.772 3.98528 Cd 0.68958 -4.29011 3.72807 Cd 3.24454 4.52708 5.73028 Cd 3.28954 -3.86446 6.91256 Te 3.00562 4.51957 0.87966 Te 2.93893 -5.08216 2.27657 Cd -3.98001 0.55009 7.25186 Te -5.40999 -0.23964 2.63786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.9175 estimate D2E/DX2 ! ! R2 R(1,11) 2.8251 estimate D2E/DX2 ! ! R3 R(1,13) 2.8331 estimate D2E/DX2 ! ! R4 R(1,14) 2.42 estimate D2E/DX2 ! ! R5 R(1,15) 2.8218 estimate D2E/DX2 ! ! R6 R(2,4) 1.5394 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(2,22) 1.07 estimate D2E/DX2 ! ! R9 R(3,5) 2.8537 estimate D2E/DX2 ! ! R10 R(3,7) 2.8566 estimate D2E/DX2 ! ! R11 R(3,9) 2.8565 estimate D2E/DX2 ! ! R12 R(4,6) 1.5394 estimate D2E/DX2 ! ! R13 R(4,16) 1.5399 estimate D2E/DX2 ! ! R14 R(5,17) 2.7405 estimate D2E/DX2 ! ! R15 R(5,19) 2.725 estimate D2E/DX2 ! ! R16 R(6,8) 1.5399 estimate D2E/DX2 ! ! R17 R(6,24) 1.07 estimate D2E/DX2 ! ! R18 R(7,26) 2.72 estimate D2E/DX2 ! ! R19 R(7,27) 2.7125 estimate D2E/DX2 ! ! R20 R(8,10) 1.5406 estimate D2E/DX2 ! ! R21 R(8,25) 1.07 estimate D2E/DX2 ! ! R22 R(9,29) 2.7253 estimate D2E/DX2 ! ! R23 R(9,30) 2.7455 estimate D2E/DX2 ! ! R24 R(10,12) 1.5406 estimate D2E/DX2 ! ! R25 R(10,14) 1.78 estimate D2E/DX2 ! ! R26 R(11,21) 2.8232 estimate D2E/DX2 ! ! R27 R(11,23) 2.8007 estimate D2E/DX2 ! ! R28 R(12,28) 1.07 estimate D2E/DX2 ! ! R29 R(13,32) 2.8325 estimate D2E/DX2 ! ! R30 R(13,33) 2.8345 estimate D2E/DX2 ! ! R31 R(15,34) 2.7895 estimate D2E/DX2 ! ! R32 R(15,35) 2.8218 estimate D2E/DX2 ! ! R33 R(16,18) 1.2584 estimate D2E/DX2 ! ! R34 R(16,20) 1.43 estimate D2E/DX2 ! ! R35 R(17,23) 2.7605 estimate D2E/DX2 ! ! R36 R(17,36) 2.7075 estimate D2E/DX2 ! ! R37 R(19,21) 2.7647 estimate D2E/DX2 ! ! R38 R(19,37) 2.7194 estimate D2E/DX2 ! ! R39 R(20,31) 0.96 estimate D2E/DX2 ! ! R40 R(21,39) 2.7943 estimate D2E/DX2 ! ! R41 R(23,32) 3.5222 estimate D2E/DX2 ! ! R42 R(23,38) 2.7931 estimate D2E/DX2 ! ! R43 R(26,33) 2.7742 estimate D2E/DX2 ! ! R44 R(26,40) 2.7092 estimate D2E/DX2 ! ! R45 R(27,32) 2.7687 estimate D2E/DX2 ! ! R46 R(27,36) 2.7118 estimate D2E/DX2 ! ! R47 R(29,35) 2.7641 estimate D2E/DX2 ! ! R48 R(29,37) 2.7192 estimate D2E/DX2 ! ! R49 R(30,34) 2.7569 estimate D2E/DX2 ! ! R50 R(30,40) 2.7036 estimate D2E/DX2 ! ! R51 R(32,38) 2.7785 estimate D2E/DX2 ! ! R52 R(33,34) 3.4619 estimate D2E/DX2 ! ! R53 R(33,41) 2.783 estimate D2E/DX2 ! ! R54 R(34,41) 2.7883 estimate D2E/DX2 ! ! R55 R(35,39) 2.7917 estimate D2E/DX2 ! ! A1 A(3,1,11) 94.6379 estimate D2E/DX2 ! ! A2 A(3,1,13) 97.6133 estimate D2E/DX2 ! ! A3 A(3,1,14) 152.5852 estimate D2E/DX2 ! ! A4 A(3,1,15) 94.0438 estimate D2E/DX2 ! ! A5 A(11,1,13) 114.5098 estimate D2E/DX2 ! ! A6 A(11,1,14) 78.2226 estimate D2E/DX2 ! ! A7 A(11,1,15) 129.4444 estimate D2E/DX2 ! ! A8 A(13,1,14) 109.478 estimate D2E/DX2 ! ! A9 A(13,1,15) 113.4612 estimate D2E/DX2 ! ! A10 A(14,1,15) 71.7372 estimate D2E/DX2 ! ! A11 A(4,2,12) 107.594 estimate D2E/DX2 ! ! A12 A(4,2,22) 126.134 estimate D2E/DX2 ! ! A13 A(12,2,22) 126.1353 estimate D2E/DX2 ! ! A14 A(1,3,5) 105.3567 estimate D2E/DX2 ! ! A15 A(1,3,7) 103.6302 estimate D2E/DX2 ! ! A16 A(1,3,9) 105.5213 estimate D2E/DX2 ! ! A17 A(5,3,7) 113.2892 estimate D2E/DX2 ! ! A18 A(5,3,9) 115.9737 estimate D2E/DX2 ! ! A19 A(7,3,9) 111.7217 estimate D2E/DX2 ! ! A20 A(2,4,6) 107.5142 estimate D2E/DX2 ! ! A21 A(2,4,16) 126.1877 estimate D2E/DX2 ! ! A22 A(6,4,16) 126.1782 estimate D2E/DX2 ! ! A23 A(3,5,17) 120.1476 estimate D2E/DX2 ! ! A24 A(3,5,19) 117.5158 estimate D2E/DX2 ! ! A25 A(17,5,19) 119.8482 estimate D2E/DX2 ! ! A26 A(4,6,8) 107.5905 estimate D2E/DX2 ! ! A27 A(4,6,24) 126.1336 estimate D2E/DX2 ! ! A28 A(8,6,24) 126.1392 estimate D2E/DX2 ! ! A29 A(3,7,26) 121.6211 estimate D2E/DX2 ! ! A30 A(3,7,27) 120.6888 estimate D2E/DX2 ! ! A31 A(26,7,27) 115.5695 estimate D2E/DX2 ! ! A32 A(6,8,10) 107.68 estimate D2E/DX2 ! ! A33 A(6,8,25) 126.0961 estimate D2E/DX2 ! ! A34 A(10,8,25) 126.0899 estimate D2E/DX2 ! ! A35 A(3,9,29) 117.7764 estimate D2E/DX2 ! ! A36 A(3,9,30) 120.5067 estimate D2E/DX2 ! ! A37 A(29,9,30) 119.1909 estimate D2E/DX2 ! ! A38 A(8,10,12) 107.5759 estimate D2E/DX2 ! ! A39 A(8,10,14) 126.0756 estimate D2E/DX2 ! ! A40 A(12,10,14) 126.1015 estimate D2E/DX2 ! ! A41 A(1,11,21) 95.9077 estimate D2E/DX2 ! ! A42 A(1,11,23) 104.37 estimate D2E/DX2 ! ! A43 A(21,11,23) 121.8946 estimate D2E/DX2 ! ! A44 A(2,12,10) 107.6736 estimate D2E/DX2 ! ! A45 A(2,12,28) 126.0975 estimate D2E/DX2 ! ! A46 A(10,12,28) 126.0949 estimate D2E/DX2 ! ! A47 A(1,13,32) 101.1981 estimate D2E/DX2 ! ! A48 A(1,13,33) 101.1368 estimate D2E/DX2 ! ! A49 A(32,13,33) 117.5613 estimate D2E/DX2 ! ! A50 A(1,14,10) 109.4715 estimate D2E/DX2 ! ! A51 A(1,15,34) 105.9778 estimate D2E/DX2 ! ! A52 A(1,15,35) 96.424 estimate D2E/DX2 ! ! A53 A(34,15,35) 121.806 estimate D2E/DX2 ! ! A54 A(4,16,18) 119.9901 estimate D2E/DX2 ! ! A55 A(4,16,20) 120.0078 estimate D2E/DX2 ! ! A56 A(18,16,20) 120.0021 estimate D2E/DX2 ! ! A57 A(5,17,23) 85.3914 estimate D2E/DX2 ! ! A58 A(5,17,36) 105.9277 estimate D2E/DX2 ! ! A59 A(23,17,36) 95.9722 estimate D2E/DX2 ! ! A60 A(5,19,21) 83.5428 estimate D2E/DX2 ! ! A61 A(5,19,37) 105.5415 estimate D2E/DX2 ! ! A62 A(21,19,37) 97.8829 estimate D2E/DX2 ! ! A63 A(16,20,31) 109.4688 estimate D2E/DX2 ! ! A64 A(11,21,19) 117.1804 estimate D2E/DX2 ! ! A65 A(11,21,39) 120.8684 estimate D2E/DX2 ! ! A66 A(19,21,39) 120.046 estimate D2E/DX2 ! ! A67 A(11,23,17) 115.8926 estimate D2E/DX2 ! ! A68 A(11,23,32) 100.9587 estimate D2E/DX2 ! ! A69 A(11,23,38) 119.0397 estimate D2E/DX2 ! ! A70 A(17,23,32) 106.6452 estimate D2E/DX2 ! ! A71 A(17,23,38) 123.3411 estimate D2E/DX2 ! ! A72 A(7,26,33) 85.6877 estimate D2E/DX2 ! ! A73 A(7,26,40) 104.8158 estimate D2E/DX2 ! ! A74 A(33,26,40) 100.2994 estimate D2E/DX2 ! ! A75 A(7,27,32) 83.7457 estimate D2E/DX2 ! ! A76 A(7,27,36) 105.916 estimate D2E/DX2 ! ! A77 A(32,27,36) 100.0262 estimate D2E/DX2 ! ! A78 A(9,29,35) 83.3508 estimate D2E/DX2 ! ! A79 A(9,29,37) 105.3286 estimate D2E/DX2 ! ! A80 A(35,29,37) 97.8297 estimate D2E/DX2 ! ! A81 A(9,30,34) 85.6204 estimate D2E/DX2 ! ! A82 A(9,30,40) 106.8063 estimate D2E/DX2 ! ! A83 A(34,30,40) 95.2881 estimate D2E/DX2 ! ! A84 A(13,32,23) 104.4004 estimate D2E/DX2 ! ! A85 A(13,32,27) 118.8397 estimate D2E/DX2 ! ! A86 A(13,32,38) 121.192 estimate D2E/DX2 ! ! A87 A(23,32,27) 101.1814 estimate D2E/DX2 ! ! A88 A(27,32,38) 118.1858 estimate D2E/DX2 ! ! A89 A(13,33,26) 116.0964 estimate D2E/DX2 ! ! A90 A(13,33,34) 106.1258 estimate D2E/DX2 ! ! A91 A(13,33,41) 123.6027 estimate D2E/DX2 ! ! A92 A(26,33,34) 100.7191 estimate D2E/DX2 ! ! A93 A(26,33,41) 118.6771 estimate D2E/DX2 ! ! A94 A(15,34,30) 115.6343 estimate D2E/DX2 ! ! A95 A(15,34,33) 99.855 estimate D2E/DX2 ! ! A96 A(15,34,41) 117.9491 estimate D2E/DX2 ! ! A97 A(30,34,33) 107.9077 estimate D2E/DX2 ! ! A98 A(30,34,41) 124.9572 estimate D2E/DX2 ! ! A99 A(15,35,29) 117.0798 estimate D2E/DX2 ! ! A100 A(15,35,39) 120.7758 estimate D2E/DX2 ! ! A101 A(29,35,39) 120.0981 estimate D2E/DX2 ! ! A102 A(17,36,27) 127.0849 estimate D2E/DX2 ! ! A103 A(19,37,29) 129.6483 estimate D2E/DX2 ! ! A104 A(21,39,35) 82.188 estimate D2E/DX2 ! ! A105 A(26,40,30) 126.2495 estimate D2E/DX2 ! ! D1 D(11,1,3,5) -3.3284 estimate D2E/DX2 ! ! D2 D(11,1,3,7) 115.9128 estimate D2E/DX2 ! ! D3 D(11,1,3,9) -126.5334 estimate D2E/DX2 ! ! D4 D(13,1,3,5) -118.8439 estimate D2E/DX2 ! ! D5 D(13,1,3,7) 0.3973 estimate D2E/DX2 ! ! D6 D(13,1,3,9) 117.951 estimate D2E/DX2 ! ! D7 D(14,1,3,5) 69.9121 estimate D2E/DX2 ! ! D8 D(14,1,3,7) -170.8467 estimate D2E/DX2 ! ! D9 D(14,1,3,9) -53.2929 estimate D2E/DX2 ! ! D10 D(15,1,3,5) 126.8179 estimate D2E/DX2 ! ! D11 D(15,1,3,7) -113.9409 estimate D2E/DX2 ! ! D12 D(15,1,3,9) 3.6129 estimate D2E/DX2 ! ! D13 D(3,1,11,21) 64.8764 estimate D2E/DX2 ! ! D14 D(3,1,11,23) -60.2124 estimate D2E/DX2 ! ! D15 D(13,1,11,21) 165.4251 estimate D2E/DX2 ! ! D16 D(13,1,11,23) 40.3363 estimate D2E/DX2 ! ! D17 D(14,1,11,21) -88.3573 estimate D2E/DX2 ! ! D18 D(14,1,11,23) 146.5539 estimate D2E/DX2 ! ! D19 D(15,1,11,21) -34.2351 estimate D2E/DX2 ! ! D20 D(15,1,11,23) -159.3239 estimate D2E/DX2 ! ! D21 D(3,1,13,32) 59.5112 estimate D2E/DX2 ! ! D22 D(3,1,13,33) -61.8011 estimate D2E/DX2 ! ! D23 D(11,1,13,32) -39.1503 estimate D2E/DX2 ! ! D24 D(11,1,13,33) -160.4626 estimate D2E/DX2 ! ! D25 D(14,1,13,32) -124.7524 estimate D2E/DX2 ! ! D26 D(14,1,13,33) 113.9354 estimate D2E/DX2 ! ! D27 D(15,1,13,32) 157.3027 estimate D2E/DX2 ! ! D28 D(15,1,13,33) 35.9904 estimate D2E/DX2 ! ! D29 D(3,1,14,10) -141.1065 estimate D2E/DX2 ! ! D30 D(11,1,14,10) -63.9677 estimate D2E/DX2 ! ! D31 D(13,1,14,10) 48.103 estimate D2E/DX2 ! ! D32 D(15,1,14,10) 157.2493 estimate D2E/DX2 ! ! D33 D(3,1,15,34) 60.4469 estimate D2E/DX2 ! ! D34 D(3,1,15,35) -65.2803 estimate D2E/DX2 ! ! D35 D(11,1,15,34) 159.8353 estimate D2E/DX2 ! ! D36 D(11,1,15,35) 34.1082 estimate D2E/DX2 ! ! D37 D(13,1,15,34) -39.659 estimate D2E/DX2 ! ! D38 D(13,1,15,35) -165.3862 estimate D2E/DX2 ! ! D39 D(14,1,15,34) -143.5192 estimate D2E/DX2 ! ! D40 D(14,1,15,35) 90.7536 estimate D2E/DX2 ! ! D41 D(12,2,4,6) 64.4773 estimate D2E/DX2 ! ! D42 D(12,2,4,16) -111.7275 estimate D2E/DX2 ! ! D43 D(22,2,4,6) -111.4693 estimate D2E/DX2 ! ! D44 D(22,2,4,16) 72.3258 estimate D2E/DX2 ! ! D45 D(4,2,12,10) -64.3411 estimate D2E/DX2 ! ! D46 D(4,2,12,28) 111.6458 estimate D2E/DX2 ! ! D47 D(22,2,12,10) 111.6055 estimate D2E/DX2 ! ! D48 D(22,2,12,28) -72.4077 estimate D2E/DX2 ! ! D49 D(1,3,5,17) 82.081 estimate D2E/DX2 ! ! D50 D(1,3,5,19) -80.0031 estimate D2E/DX2 ! ! D51 D(7,3,5,17) -30.5175 estimate D2E/DX2 ! ! D52 D(7,3,5,19) 167.3984 estimate D2E/DX2 ! ! D53 D(9,3,5,17) -161.6571 estimate D2E/DX2 ! ! D54 D(9,3,5,19) 36.2588 estimate D2E/DX2 ! ! D55 D(1,3,7,26) 79.872 estimate D2E/DX2 ! ! D56 D(1,3,7,27) -82.8395 estimate D2E/DX2 ! ! D57 D(5,3,7,26) -166.4841 estimate D2E/DX2 ! ! D58 D(5,3,7,27) 30.8043 estimate D2E/DX2 ! ! D59 D(9,3,7,26) -33.2692 estimate D2E/DX2 ! ! D60 D(9,3,7,27) 164.0192 estimate D2E/DX2 ! ! D61 D(1,3,9,29) 79.9514 estimate D2E/DX2 ! ! D62 D(1,3,9,30) -81.8808 estimate D2E/DX2 ! ! D63 D(5,3,9,29) -36.2182 estimate D2E/DX2 ! ! D64 D(5,3,9,30) 161.9497 estimate D2E/DX2 ! ! D65 D(7,3,9,29) -168.0917 estimate D2E/DX2 ! ! D66 D(7,3,9,30) 30.0761 estimate D2E/DX2 ! ! D67 D(2,4,6,8) -64.4757 estimate D2E/DX2 ! ! D68 D(2,4,6,24) 111.4718 estimate D2E/DX2 ! ! D69 D(16,4,6,8) 111.7296 estimate D2E/DX2 ! ! D70 D(16,4,6,24) -72.3229 estimate D2E/DX2 ! ! D71 D(2,4,16,18) -92.2706 estimate D2E/DX2 ! ! D72 D(2,4,16,20) 87.7278 estimate D2E/DX2 ! ! D73 D(6,4,16,18) 92.2144 estimate D2E/DX2 ! ! D74 D(6,4,16,20) -87.7872 estimate D2E/DX2 ! ! D75 D(3,5,17,23) -58.0187 estimate D2E/DX2 ! ! D76 D(3,5,17,36) 36.8887 estimate D2E/DX2 ! ! D77 D(19,5,17,23) 103.6476 estimate D2E/DX2 ! ! D78 D(19,5,17,36) -161.4449 estimate D2E/DX2 ! ! D79 D(3,5,19,21) 58.6112 estimate D2E/DX2 ! ! D80 D(3,5,19,37) -37.8071 estimate D2E/DX2 ! ! D81 D(17,5,19,21) -103.5286 estimate D2E/DX2 ! ! D82 D(17,5,19,37) 160.053 estimate D2E/DX2 ! ! D83 D(4,6,8,10) 64.346 estimate D2E/DX2 ! ! D84 D(4,6,8,25) -111.6414 estimate D2E/DX2 ! ! D85 D(24,6,8,10) -111.6012 estimate D2E/DX2 ! ! D86 D(24,6,8,25) 72.4114 estimate D2E/DX2 ! ! D87 D(3,7,26,33) -58.8849 estimate D2E/DX2 ! ! D88 D(3,7,26,40) 40.6426 estimate D2E/DX2 ! ! D89 D(27,7,26,33) 104.6573 estimate D2E/DX2 ! ! D90 D(27,7,26,40) -155.8152 estimate D2E/DX2 ! ! D91 D(3,7,27,32) 61.573 estimate D2E/DX2 ! ! D92 D(3,7,27,36) -37.1044 estimate D2E/DX2 ! ! D93 D(26,7,27,32) -102.1348 estimate D2E/DX2 ! ! D94 D(26,7,27,36) 159.1878 estimate D2E/DX2 ! ! D95 D(6,8,10,12) -64.0955 estimate D2E/DX2 ! ! D96 D(6,8,10,14) 110.4587 estimate D2E/DX2 ! ! D97 D(25,8,10,12) 111.8922 estimate D2E/DX2 ! ! D98 D(25,8,10,14) -73.5535 estimate D2E/DX2 ! ! D99 D(3,9,29,35) -58.74 estimate D2E/DX2 ! ! D100 D(3,9,29,37) 37.5901 estimate D2E/DX2 ! ! D101 D(30,9,29,35) 103.3382 estimate D2E/DX2 ! ! D102 D(30,9,29,37) -160.3317 estimate D2E/DX2 ! ! D103 D(3,9,30,34) 58.2175 estimate D2E/DX2 ! ! D104 D(3,9,30,40) -35.9933 estimate D2E/DX2 ! ! D105 D(29,9,30,34) -103.3609 estimate D2E/DX2 ! ! D106 D(29,9,30,40) 162.4283 estimate D2E/DX2 ! ! D107 D(8,10,12,2) 64.0906 estimate D2E/DX2 ! ! D108 D(8,10,12,28) -111.8964 estimate D2E/DX2 ! ! D109 D(14,10,12,2) -110.4619 estimate D2E/DX2 ! ! D110 D(14,10,12,28) 73.5511 estimate D2E/DX2 ! ! D111 D(8,10,14,1) 123.1319 estimate D2E/DX2 ! ! D112 D(12,10,14,1) -63.2973 estimate D2E/DX2 ! ! D113 D(1,11,21,19) -98.986 estimate D2E/DX2 ! ! D114 D(1,11,21,39) 65.3102 estimate D2E/DX2 ! ! D115 D(23,11,21,19) 12.0081 estimate D2E/DX2 ! ! D116 D(23,11,21,39) 176.3042 estimate D2E/DX2 ! ! D117 D(1,11,23,17) 93.8223 estimate D2E/DX2 ! ! D118 D(1,11,23,32) -20.9058 estimate D2E/DX2 ! ! D119 D(1,11,23,38) -71.7157 estimate D2E/DX2 ! ! D120 D(21,11,23,17) -12.7114 estimate D2E/DX2 ! ! D121 D(21,11,23,32) -127.4395 estimate D2E/DX2 ! ! D122 D(21,11,23,38) -178.2495 estimate D2E/DX2 ! ! D123 D(1,13,32,23) 20.631 estimate D2E/DX2 ! ! D124 D(1,13,32,27) -91.0811 estimate D2E/DX2 ! ! D125 D(1,13,32,38) 73.4375 estimate D2E/DX2 ! ! D126 D(33,13,32,23) 129.6228 estimate D2E/DX2 ! ! D127 D(33,13,32,27) 17.9108 estimate D2E/DX2 ! ! D128 D(33,13,32,38) -177.5707 estimate D2E/DX2 ! ! D129 D(1,13,33,26) 92.8281 estimate D2E/DX2 ! ! D130 D(1,13,33,34) -18.1007 estimate D2E/DX2 ! ! D131 D(1,13,33,41) -72.4161 estimate D2E/DX2 ! ! D132 D(32,13,33,26) -16.1989 estimate D2E/DX2 ! ! D133 D(32,13,33,34) -127.1277 estimate D2E/DX2 ! ! D134 D(32,13,33,41) 178.5569 estimate D2E/DX2 ! ! D135 D(1,15,34,30) -93.1644 estimate D2E/DX2 ! ! D136 D(1,15,34,33) 22.2728 estimate D2E/DX2 ! ! D137 D(1,15,34,41) 73.7477 estimate D2E/DX2 ! ! D138 D(35,15,34,30) 15.1673 estimate D2E/DX2 ! ! D139 D(35,15,34,33) 130.6044 estimate D2E/DX2 ! ! D140 D(35,15,34,41) -177.9207 estimate D2E/DX2 ! ! D141 D(1,15,35,29) 99.1236 estimate D2E/DX2 ! ! D142 D(1,15,35,39) -64.6232 estimate D2E/DX2 ! ! D143 D(34,15,35,29) -14.1908 estimate D2E/DX2 ! ! D144 D(34,15,35,39) -177.9377 estimate D2E/DX2 ! ! D145 D(4,16,20,31) -149.9948 estimate D2E/DX2 ! ! D146 D(18,16,20,31) 30.0036 estimate D2E/DX2 ! ! D147 D(5,17,23,11) -22.478 estimate D2E/DX2 ! ! D148 D(5,17,23,32) 88.9714 estimate D2E/DX2 ! ! D149 D(5,17,23,38) 142.3714 estimate D2E/DX2 ! ! D150 D(36,17,23,11) -128.0462 estimate D2E/DX2 ! ! D151 D(36,17,23,32) -16.5967 estimate D2E/DX2 ! ! D152 D(36,17,23,38) 36.8032 estimate D2E/DX2 ! ! D153 D(5,17,36,27) -52.4855 estimate D2E/DX2 ! ! D154 D(23,17,36,27) 34.41 estimate D2E/DX2 ! ! D155 D(5,19,21,11) 23.9242 estimate D2E/DX2 ! ! D156 D(5,19,21,39) -140.5073 estimate D2E/DX2 ! ! D157 D(37,19,21,11) 128.7896 estimate D2E/DX2 ! ! D158 D(37,19,21,39) -35.6419 estimate D2E/DX2 ! ! D159 D(5,19,37,29) 51.5497 estimate D2E/DX2 ! ! D160 D(21,19,37,29) -33.8998 estimate D2E/DX2 ! ! D161 D(11,21,39,35) -83.0283 estimate D2E/DX2 ! ! D162 D(19,21,39,35) 80.8217 estimate D2E/DX2 ! ! D163 D(11,23,32,13) -0.0393 estimate D2E/DX2 ! ! D164 D(11,23,32,27) 123.9057 estimate D2E/DX2 ! ! D165 D(17,23,32,13) -121.5152 estimate D2E/DX2 ! ! D166 D(17,23,32,27) 2.4299 estimate D2E/DX2 ! ! D167 D(7,26,33,13) -23.4101 estimate D2E/DX2 ! ! D168 D(7,26,33,34) 90.6371 estimate D2E/DX2 ! ! D169 D(7,26,33,41) 142.5972 estimate D2E/DX2 ! ! D170 D(40,26,33,13) -127.7063 estimate D2E/DX2 ! ! D171 D(40,26,33,34) -13.6591 estimate D2E/DX2 ! ! D172 D(40,26,33,41) 38.301 estimate D2E/DX2 ! ! D173 D(7,26,40,30) -53.8729 estimate D2E/DX2 ! ! D174 D(33,26,40,30) 34.3514 estimate D2E/DX2 ! ! D175 D(7,27,32,13) 21.6361 estimate D2E/DX2 ! ! D176 D(7,27,32,23) -91.8328 estimate D2E/DX2 ! ! D177 D(7,27,32,38) -143.3498 estimate D2E/DX2 ! ! D178 D(36,27,32,13) 126.752 estimate D2E/DX2 ! ! D179 D(36,27,32,23) 13.2831 estimate D2E/DX2 ! ! D180 D(36,27,32,38) -38.2339 estimate D2E/DX2 ! ! D181 D(7,27,36,17) 52.5754 estimate D2E/DX2 ! ! D182 D(32,27,36,17) -33.7193 estimate D2E/DX2 ! ! D183 D(9,29,35,15) -23.4307 estimate D2E/DX2 ! ! D184 D(9,29,35,39) 140.4318 estimate D2E/DX2 ! ! D185 D(37,29,35,15) -128.0632 estimate D2E/DX2 ! ! D186 D(37,29,35,39) 35.7993 estimate D2E/DX2 ! ! D187 D(9,29,37,19) -51.3467 estimate D2E/DX2 ! ! D188 D(35,29,37,19) 33.8637 estimate D2E/DX2 ! ! D189 D(9,30,34,15) 21.4434 estimate D2E/DX2 ! ! D190 D(9,30,34,33) -89.3235 estimate D2E/DX2 ! ! D191 D(9,30,34,41) -144.4298 estimate D2E/DX2 ! ! D192 D(40,30,34,15) 127.9504 estimate D2E/DX2 ! ! D193 D(40,30,34,33) 17.1835 estimate D2E/DX2 ! ! D194 D(40,30,34,41) -37.9227 estimate D2E/DX2 ! ! D195 D(9,30,40,26) 52.179 estimate D2E/DX2 ! ! D196 D(34,30,40,26) -34.8312 estimate D2E/DX2 ! ! D197 D(13,33,34,15) -2.3787 estimate D2E/DX2 ! ! D198 D(13,33,34,30) 118.7925 estimate D2E/DX2 ! ! D199 D(26,33,34,15) -123.762 estimate D2E/DX2 ! ! D200 D(26,33,34,30) -2.5908 estimate D2E/DX2 ! ! D201 D(15,35,39,21) 82.2943 estimate D2E/DX2 ! ! D202 D(29,35,39,21) -80.9653 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 246. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.351924 -0.391993 2.179657 2 6 0 -0.297742 0.006402 -3.174181 3 52 0 0.719254 0.065200 5.037592 4 6 0 0.933112 -0.231480 -4.067655 5 48 0 3.543451 0.199208 5.424662 6 6 0 1.712418 -1.419800 -3.475883 7 48 0 -0.603002 2.555394 5.496363 8 6 0 2.223613 -0.995575 -2.086633 9 48 0 -0.620188 -2.097969 6.336116 10 6 0 0.994669 -0.753378 -1.189779 11 52 0 3.106747 -0.250417 1.569743 12 6 0 0.211129 0.432284 -1.784528 13 52 0 -1.101937 1.970833 1.605365 14 16 0 0.487830 -1.759990 0.188027 15 52 0 -1.288129 -2.658178 2.549848 16 6 0 1.358410 0.623278 -5.275914 17 52 0 4.891437 2.533169 4.928731 18 8 0 0.967876 0.316394 -6.432165 19 52 0 4.909658 -2.155043 5.553039 20 8 0 2.196976 1.765606 -5.084112 21 48 0 3.846562 -2.549587 3.031636 22 1 0 -1.318240 -0.162479 -3.447945 23 48 0 3.865518 2.322547 2.374621 24 1 0 1.818592 -2.388043 -3.918747 25 1 0 3.245064 -0.830523 -1.814167 26 52 0 -3.306065 2.707735 5.758413 27 52 0 0.659650 4.904866 5.002801 28 1 0 0.100767 1.400295 -1.342199 29 52 0 0.677982 -4.489540 6.484961 30 52 0 -3.336894 -2.022544 6.725351 31 1 0 2.002605 2.421864 -5.757294 32 48 0 0.748457 3.962339 2.401009 33 48 0 -3.404952 1.601744 3.216125 34 48 0 -3.509758 -1.771996 3.985276 35 48 0 0.689581 -4.290115 3.728074 36 48 0 3.244542 4.527075 5.730284 37 48 0 3.289535 -3.864460 6.912562 38 52 0 3.005619 4.519574 0.879657 39 52 0 2.938931 -5.082158 2.276567 40 48 0 -3.980013 0.550093 7.251865 41 52 0 -5.409989 -0.239636 2.637857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.407806 0.000000 3 Te 2.917491 8.274718 0.000000 4 C 6.276341 1.539443 9.112590 0.000000 5 Cd 4.589708 9.419768 2.853747 9.854108 0.000000 6 C 5.906984 2.483107 8.698900 1.539356 9.230036 7 Cd 4.538669 9.042615 2.856554 10.079522 4.769678 8 C 4.697739 2.923003 7.358187 2.484690 7.719393 9 Cd 4.596902 9.745671 2.856496 10.683397 4.841866 10 C 3.449177 2.487055 6.286977 2.925464 7.152240 11 Te 2.825082 5.844768 4.222051 6.041962 3.905544 12 C 4.051422 1.539955 6.850859 2.484857 7.945509 13 Te 2.833103 5.229701 4.327628 6.416757 6.269395 14 S 2.420016 3.878364 5.186826 4.543727 6.371627 15 Te 2.821774 6.391037 4.199434 7.390137 6.306613 16 C 7.591398 2.746025 10.348352 1.539928 10.929618 17 Te 6.059798 9.948332 4.848694 10.210122 2.740508 18 O 8.662833 3.508894 11.475201 2.427401 12.133905 19 Te 5.938096 10.390054 4.770184 10.586348 2.724977 20 O 7.798832 3.600868 10.369375 2.572720 10.709851 21 Cd 4.194469 7.887997 4.543240 8.016343 3.657092 22 H 5.874693 1.069993 8.729694 2.336105 10.123734 23 Cd 4.444331 7.313444 4.699575 7.524957 3.730287 24 H 6.582238 3.281252 9.351094 2.336025 9.847248 25 H 4.951080 3.886072 7.357217 3.283624 7.317788 26 Te 5.983034 9.805021 4.868856 11.097803 7.302052 27 Te 6.010121 9.579905 4.840158 10.427369 5.535114 28 H 3.959652 2.336216 6.547270 3.283839 7.686682 29 Te 5.952466 10.698812 4.779356 11.382174 5.596384 30 Te 6.076957 10.552431 4.864107 11.744354 7.346232 31 H 8.581242 4.218830 11.123418 3.322488 11.504370 32 Cd 4.377949 6.915686 4.705328 7.711409 5.578137 33 Cd 4.377599 7.282574 4.763169 8.673694 7.424624 34 Cd 4.480766 8.045966 4.729398 9.325341 7.463594 35 Cd 4.207964 8.189993 4.548020 8.792339 5.583638 36 Cd 6.720969 10.595931 5.173512 11.134908 4.348929 37 Cd 6.564143 11.383958 5.056094 11.803239 4.334942 38 Te 5.731980 6.907570 6.508252 7.165452 6.293798 39 Te 5.357205 8.128970 6.248642 8.234170 6.178088 40 Cd 6.736505 11.070553 5.217397 12.364513 7.750116 41 Te 5.782110 7.744378 6.589330 9.230324 9.387382 6 7 8 9 10 6 C 0.000000 7 Cd 10.082884 0.000000 8 C 1.539904 8.837475 0.000000 9 Cd 10.108229 4.728559 8.957967 0.000000 10 C 2.487077 7.629222 1.540554 7.813756 0.000000 11 Te 5.363763 6.087131 3.834615 6.326279 3.511240 12 C 2.923143 7.627698 2.485988 8.546235 1.540602 13 Te 6.725777 3.966172 5.787029 6.258373 4.430566 14 S 3.878090 6.927546 2.961646 6.256272 1.780030 15 Te 6.844436 6.027660 6.049259 3.885332 4.777472 16 C 2.745833 11.118551 3.679779 12.089635 4.327122 17 Te 9.816805 5.523727 8.293651 7.335269 7.963815 18 O 3.508320 12.238078 4.709754 13.091221 5.350489 19 Te 9.606475 7.251266 8.180696 5.585308 7.921957 20 O 3.601112 10.973153 4.075501 12.380841 4.791309 21 Cd 6.941094 7.206548 5.589776 5.574532 5.401852 22 H 3.281239 9.375449 3.884835 9.998062 3.286034 23 Cd 7.271134 5.455929 5.797289 7.440159 5.514348 24 H 1.069998 10.906236 2.336590 10.544856 3.286068 25 H 2.336140 8.928376 1.069973 9.108990 2.336683 26 Te 11.291322 2.720005 10.287691 5.535563 8.874288 27 Te 10.630043 2.712547 9.355279 7.242611 8.395000 28 H 3.886253 6.971045 3.286464 8.468420 2.336792 29 Te 10.474340 7.228371 9.384508 2.725255 8.541712 30 Te 11.398422 5.471937 10.470193 2.745484 9.111669 31 H 4.477435 11.552134 5.020108 13.174160 5.653343 32 Cd 8.027110 3.658846 6.848059 7.354290 5.932315 33 Cd 8.949871 3.736289 8.157576 5.583648 6.656971 34 Cd 9.113949 5.427607 8.387040 3.739295 6.936040 35 Cd 7.821887 7.187393 6.856972 3.650052 6.065218 36 Cd 11.066446 4.329646 9.625286 7.693788 8.990683 37 Cd 10.788116 7.640157 9.505377 4.328824 8.977370 38 Te 7.477918 6.180140 6.310886 9.311890 6.010866 39 Te 6.928772 9.013578 6.020744 6.168683 5.876568 40 Cd 12.303204 4.302002 11.317314 4.374843 9.884728 41 Te 9.460406 6.252230 9.009113 6.330301 7.478929 11 12 13 14 15 11 Te 0.000000 12 C 4.483505 0.000000 13 Te 4.759017 3.947486 0.000000 14 S 3.323654 2.962027 4.295958 0.000000 15 Te 5.106158 5.530420 4.728050 3.088522 0.000000 16 C 7.119202 3.680015 7.431098 6.024328 8.889019 17 Te 4.713413 8.449074 6.876156 7.765130 8.414047 18 O 8.302203 4.710268 8.463048 6.954764 9.726982 19 Te 4.769144 9.089022 8.291337 6.963619 6.905423 20 O 7.011834 4.075363 7.461504 6.568596 9.486472 21 Cd 2.823232 6.730777 6.852452 4.471091 5.158388 22 H 6.690697 2.336593 5.489421 4.362822 6.496379 23 Cd 2.800661 5.850314 5.038955 5.732109 7.169267 24 H 6.029287 3.884980 7.618734 4.362449 7.181045 25 H 3.436059 3.286384 6.199775 3.532000 6.552464 26 Te 8.210955 8.628111 4.759098 8.086001 6.569625 27 Te 6.659663 8.140823 4.822273 8.223861 8.185991 28 H 4.498907 1.069990 3.234214 3.532536 5.792086 29 Te 6.930255 9.634665 8.289451 6.865711 4.764934 30 Te 8.440452 9.541105 6.867048 7.578526 4.694283 31 H 7.876908 4.790687 8.003146 7.424910 10.278344 32 Cd 4.898963 5.501702 2.832509 6.140869 6.928281 33 Cd 6.967302 6.280940 2.834546 5.968617 4.803311 34 Cd 7.206119 7.210720 5.046815 5.513616 2.789518 35 Cd 5.178827 7.274528 6.849445 4.355935 2.821838 36 Cd 6.336680 9.079719 6.514692 8.822883 9.071281 37 Cd 6.452940 10.177326 9.027847 7.582725 6.437654 38 Te 4.820711 5.622544 4.888226 6.800776 8.529123 39 Te 4.886050 7.371735 8.156213 4.626737 4.880409 40 Cd 9.118634 9.961724 6.494981 8.671558 6.296682 41 Te 8.583459 7.183727 4.950911 6.564862 4.779835 16 17 18 19 20 16 C 0.000000 17 Te 10.966528 0.000000 18 O 1.258416 12.222044 0.000000 19 Te 11.730160 4.729632 12.856545 0.000000 20 O 1.429998 10.397418 2.329839 11.656719 0.000000 21 Cd 9.234357 5.524955 10.298747 2.764654 9.338489 22 H 3.335167 10.770111 3.789619 11.125409 4.330277 23 Cd 8.228231 2.760498 9.485803 5.589398 7.663348 24 H 3.334925 10.580102 3.788795 9.966128 4.330595 25 H 4.201987 7.713082 5.275122 7.668177 4.304755 26 Te 12.159715 8.241231 13.137552 9.549183 12.195549 27 Te 11.156713 4.851645 12.325077 8.258792 10.675399 28 H 4.202325 7.972357 5.275838 9.127440 4.304585 29 Te 12.842199 8.336276 13.785252 4.921935 13.239247 30 Te 13.155858 9.575374 14.040010 8.330516 13.580766 31 H 1.970185 11.070179 2.441131 12.542833 0.960015 32 Cd 8.393838 5.059267 9.558557 8.041967 7.934159 33 Cd 9.785793 8.522361 10.670672 9.418458 10.015108 34 Cd 10.733407 9.487077 11.529685 8.572700 11.284291 35 Cd 10.279132 8.102739 11.159203 5.069328 10.798084 36 Cd 11.829350 2.707474 13.070509 6.888739 11.210453 37 Cd 13.131183 6.887040 14.175731 2.719413 13.297049 38 Te 7.468968 4.888467 8.676512 8.367579 6.618518 39 Te 9.596354 8.296954 10.434147 4.815292 10.080772 40 Cd 13.617979 9.382546 14.552968 9.446164 13.849512 41 Te 10.449096 10.911275 11.101874 10.893217 11.023416 21 22 23 24 25 21 Cd 0.000000 22 H 8.623133 0.000000 23 Cd 4.916270 8.182235 0.000000 24 H 7.242001 3.874856 8.123179 0.000000 25 H 5.176754 4.892776 5.279465 2.981601 0.000000 26 Te 9.286271 9.846146 7.939145 12.077934 10.619817 27 Te 8.343307 10.050131 4.883984 11.581178 9.276320 28 H 6.983049 2.981612 5.370162 4.892957 3.884057 29 Te 5.072354 11.016850 8.570870 10.674944 9.426232 30 Te 8.094650 10.537113 9.470132 11.832558 10.847416 31 H 10.264540 4.799993 8.343161 5.152604 5.260226 32 Cd 7.238861 7.449538 3.522170 9.022851 6.853632 33 Cd 8.357753 7.202546 7.354415 9.701042 8.685762 34 Cd 7.458521 7.914926 8.588026 9.552194 8.952515 35 Cd 3.671648 8.518449 7.459605 7.960302 7.015390 36 Cd 7.597649 11.271680 4.062762 11.956420 9.253248 37 Cd 4.135306 11.927965 7.694395 11.029992 9.239185 38 Te 7.437152 7.703604 2.793076 8.494050 5.994795 39 Te 2.794251 8.665840 7.463098 6.848016 5.907979 40 Cd 9.416667 11.048923 9.406458 12.924358 11.674792 41 Te 9.548543 7.333849 9.626479 9.992851 9.750877 26 27 28 29 30 26 Te 0.000000 27 Te 4.596219 0.000000 28 H 7.983395 7.270034 0.000000 29 Te 8.258406 9.510626 9.812633 0.000000 30 Te 4.828194 8.180987 9.413750 4.718378 0.000000 31 H 12.683659 11.124229 4.914637 14.120728 14.285637 32 Cd 5.411594 2.768676 4.582049 9.387113 8.438533 33 Cd 2.774207 5.533879 5.754039 8.028660 5.045271 34 Cd 4.822188 7.937242 7.175048 5.583068 2.756931 35 Cd 8.310076 9.282968 7.644288 2.764115 5.507998 36 Cd 6.798620 2.711756 8.347460 9.405111 9.338253 37 Cd 9.382310 9.352249 10.296939 2.719150 6.880208 38 Te 8.180610 4.759447 4.806736 10.862848 10.825845 39 Te 10.573819 10.600383 7.948134 4.813904 8.278822 40 Cd 2.709248 6.748986 9.551625 6.905285 2.703567 41 Te 4.780310 8.300565 6.992757 8.362134 4.917732 31 32 33 34 35 31 H 0.000000 32 Cd 8.396657 0.000000 33 Cd 10.508878 4.846404 0.000000 34 Cd 11.953755 7.316071 3.461892 0.000000 35 Cd 11.693883 8.358682 7.193142 4.903216 0.000000 36 Cd 11.744733 4.199218 7.687283 9.399144 9.395718 37 Cd 14.202088 9.384559 9.399957 7.692711 4.133027 38 Te 7.032463 2.778453 7.420798 9.574908 9.544011 39 Te 11.033131 9.306803 9.262946 7.447312 2.791735 40 Cd 14.440687 7.585028 4.209971 4.035324 7.592747 41 Te 11.511241 7.459165 2.783028 2.788286 7.402682 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.474530 0.000000 38 Te 4.856513 10.332888 0.000000 39 Te 10.215621 4.806054 9.703044 0.000000 40 Cd 8.386047 8.511741 10.254798 10.215068 0.000000 41 Te 10.353045 10.348631 9.826689 9.658417 4.894647 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 0.303418 0.065513 1.628741 2 6 0 2.232806 -1.065035 6.552529 3 52 0 -0.371556 0.140362 -1.208610 4 6 0 3.413024 -0.224672 7.072875 5 48 0 1.670979 1.715156 -2.430061 6 6 0 3.154785 1.237698 6.667407 7 48 0 -0.299435 -2.606184 -1.990392 8 6 0 3.180491 1.305624 5.129217 9 48 0 -3.018381 1.206876 -1.336803 10 6 0 2.002503 0.463166 4.603939 11 52 0 2.710496 1.513735 1.329208 12 6 0 2.257429 -0.999773 5.014155 13 52 0 0.639612 -2.737988 1.860755 14 16 0 0.538305 1.089562 3.808794 15 52 0 -2.238159 0.964954 2.461688 16 6 0 4.668370 -0.762612 7.784286 17 52 0 4.078210 0.580101 -3.083721 18 8 0 4.696784 -0.835999 9.040238 19 52 0 1.457655 4.424735 -2.234666 20 8 0 5.801667 -1.178743 7.017885 21 48 0 1.498930 3.919315 0.483083 22 1 0 1.489204 -1.547577 7.151772 23 48 0 4.254342 -0.054641 -0.402970 24 1 0 2.927944 2.045805 7.331035 25 1 0 3.923411 1.791711 4.532030 26 52 0 -2.374294 -4.289230 -1.479759 27 52 0 2.050163 -3.803484 -2.625822 28 1 0 2.481207 -1.810185 4.352312 29 52 0 -3.310533 3.908420 -1.128663 30 52 0 -5.195234 -0.411879 -0.914158 31 1 0 6.266235 -1.876055 7.486459 32 48 0 2.717892 -3.199280 -0.007685 33 48 0 -1.955948 -3.658110 1.189117 34 48 0 -4.063462 -0.934769 1.544774 35 48 0 -2.058250 3.533341 1.306791 36 48 0 3.511381 -1.928304 -3.930494 37 48 0 -1.196712 4.965727 -2.473147 38 52 0 5.337074 -2.450670 0.539372 39 52 0 -0.157624 5.372009 2.201614 40 48 0 -4.595998 -2.822294 -1.981909 41 52 0 -4.165143 -3.391023 2.860455 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0110627 0.0106864 0.0088281 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 4087.1207418423 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 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. Warning! Te atom 17 may be hypervalent but has no d functions. Warning! Te atom 19 may be hypervalent but has no d functions. Warning! Te atom 26 may be hypervalent but has no d functions. Warning! Te atom 27 may be hypervalent but has no d functions. Warning! Te atom 29 may be hypervalent but has no d functions. Warning! Te atom 30 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 16381 LenP2D= 44487. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 10 forward-backward iterations EnCoef did 4 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -1160.29821783 A.U. after 32 cycles Convg = 0.6296D-08 -V/T = 2.1823 = 0.0000 = 0.0000 = 0.5000 = 2.1259 S= 1.0414 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.1259, after 2.0006 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.19558 -19.16932 -10.36917 -10.30309 -10.25943 Alpha occ. eigenvalues -- -10.25177 -10.25141 -10.25125 -10.24525 -1.11323 Alpha occ. eigenvalues -- -1.03501 -0.86965 -0.79719 -0.75170 -0.72668 Alpha occ. eigenvalues -- -0.71303 -0.71274 -0.71236 -0.71217 -0.71175 Alpha occ. eigenvalues -- -0.71122 -0.70221 -0.70165 -0.70126 -0.70125 Alpha occ. eigenvalues -- -0.70121 -0.70073 -0.70055 -0.70026 -0.70018 Alpha occ. eigenvalues -- -0.69293 -0.69202 -0.69125 -0.69077 -0.68974 Alpha occ. eigenvalues -- -0.68901 -0.68823 -0.68244 -0.68213 -0.68179 Alpha occ. eigenvalues -- -0.68134 -0.68123 -0.68023 -0.67983 -0.67956 Alpha occ. eigenvalues -- -0.66799 -0.66239 -0.66163 -0.66107 -0.65995 Alpha occ. eigenvalues -- -0.65910 -0.65889 -0.65839 -0.65807 -0.65770 Alpha occ. eigenvalues -- -0.65705 -0.65668 -0.65641 -0.65375 -0.65271 Alpha occ. eigenvalues -- -0.65155 -0.65124 -0.65086 -0.65049 -0.65039 Alpha occ. eigenvalues -- -0.65007 -0.64974 -0.64967 -0.64962 -0.64937 Alpha occ. eigenvalues -- -0.64895 -0.64872 -0.64862 -0.64842 -0.64805 Alpha occ. eigenvalues -- -0.64754 -0.64743 -0.64699 -0.64686 -0.64602 Alpha occ. eigenvalues -- -0.64591 -0.61787 -0.61728 -0.60672 -0.60644 Alpha occ. eigenvalues -- -0.59950 -0.59914 -0.59816 -0.59512 -0.58888 Alpha occ. eigenvalues -- -0.57452 -0.56914 -0.56528 -0.55032 -0.53755 Alpha occ. eigenvalues -- -0.53636 -0.53521 -0.52056 -0.48247 -0.46617 Alpha occ. eigenvalues -- -0.46474 -0.45832 -0.44126 -0.42425 -0.40978 Alpha occ. eigenvalues -- -0.38934 -0.36665 -0.36514 -0.36424 -0.34984 Alpha occ. eigenvalues -- -0.34380 -0.34253 -0.33322 -0.33293 -0.33227 Alpha occ. eigenvalues -- -0.33204 -0.32768 -0.32474 -0.31931 -0.31621 Alpha occ. eigenvalues -- -0.31164 -0.30462 -0.29358 -0.29251 -0.28777 Alpha occ. eigenvalues -- -0.28096 -0.27681 -0.27522 -0.27292 -0.26788 Alpha occ. eigenvalues -- -0.26460 -0.26082 -0.25365 -0.25322 -0.24973 Alpha occ. eigenvalues -- -0.24215 -0.23575 -0.23484 -0.23068 -0.22816 Alpha occ. eigenvalues -- -0.22504 -0.22399 -0.22071 -0.21672 -0.21505 Alpha occ. eigenvalues -- -0.21365 -0.21259 -0.20719 -0.20674 -0.18692 Alpha occ. eigenvalues -- -0.18242 -0.18075 Alpha virt. eigenvalues -- -0.14446 -0.13446 -0.13368 -0.11873 -0.08799 Alpha virt. eigenvalues -- -0.08744 -0.08282 -0.08100 -0.07259 -0.07195 Alpha virt. eigenvalues -- -0.06648 -0.06594 -0.05194 -0.04899 -0.04676 Alpha virt. eigenvalues -- -0.04455 -0.03974 -0.03428 -0.03243 -0.03137 Alpha virt. eigenvalues -- -0.02954 -0.02880 -0.02389 -0.01976 -0.01863 Alpha virt. eigenvalues -- -0.01683 -0.01251 -0.01082 0.00720 0.00924 Alpha virt. eigenvalues -- 0.01391 0.02307 0.02385 0.02524 0.02948 Alpha virt. eigenvalues -- 0.03240 0.03361 0.04317 0.04582 0.05535 Alpha virt. eigenvalues -- 0.06026 0.06158 0.06304 0.06476 0.06547 Alpha virt. eigenvalues -- 0.06728 0.06827 0.07086 0.07631 0.07921 Alpha virt. eigenvalues -- 0.08143 0.09131 0.09619 0.09759 0.10110 Alpha virt. eigenvalues -- 0.10157 0.10378 0.10718 0.11236 0.12041 Alpha virt. eigenvalues -- 0.12068 0.12341 0.12557 0.13008 0.13147 Alpha virt. eigenvalues -- 0.13937 0.14057 0.14634 0.14702 0.14848 Alpha virt. eigenvalues -- 0.15133 0.15673 0.16040 0.16159 0.16312 Alpha virt. eigenvalues -- 0.16493 0.17250 0.17527 0.17697 0.17830 Alpha virt. eigenvalues -- 0.18096 0.18254 0.18662 0.18962 0.19008 Alpha virt. eigenvalues -- 0.19394 0.19425 0.19717 0.20291 0.20521 Alpha virt. eigenvalues -- 0.20959 0.21001 0.21352 0.21412 0.21567 Alpha virt. eigenvalues -- 0.21735 0.22147 0.22345 0.23603 0.24085 Alpha virt. eigenvalues -- 0.25027 0.25413 0.26134 0.26652 0.27315 Alpha virt. eigenvalues -- 0.27544 0.29335 0.29545 0.30305 0.31046 Alpha virt. eigenvalues -- 0.31851 0.32774 0.33809 0.33882 0.34149 Alpha virt. eigenvalues -- 0.34336 0.34948 0.35952 0.36826 0.37165 Alpha virt. eigenvalues -- 0.37465 0.37724 0.38142 0.38329 0.38879 Alpha virt. eigenvalues -- 0.39802 0.40073 0.40362 0.40829 0.41020 Alpha virt. eigenvalues -- 0.41823 0.42225 0.42493 0.42687 0.43052 Alpha virt. eigenvalues -- 0.43935 0.44144 0.44392 0.44953 0.45113 Alpha virt. eigenvalues -- 0.45531 0.45682 0.45980 0.46126 0.46449 Alpha virt. eigenvalues -- 0.46942 0.47349 0.47712 0.48255 0.48477 Alpha virt. eigenvalues -- 0.48651 0.49033 0.49369 0.49499 0.49698 Alpha virt. eigenvalues -- 0.50114 0.50388 0.50727 0.51536 0.51701 Alpha virt. eigenvalues -- 0.52003 0.52515 0.52541 0.52936 0.53217 Alpha virt. eigenvalues -- 0.53439 0.53998 0.54122 0.54356 0.55258 Alpha virt. eigenvalues -- 0.55277 0.55661 0.55803 0.56105 0.56323 Alpha virt. eigenvalues -- 0.56936 0.57095 0.57601 0.57901 0.58503 Alpha virt. eigenvalues -- 0.58989 0.59233 0.59755 0.59935 0.60216 Alpha virt. eigenvalues -- 0.60982 0.61269 0.61511 0.61545 0.61708 Alpha virt. eigenvalues -- 0.62571 0.62757 0.63032 0.63566 0.63920 Alpha virt. eigenvalues -- 0.64222 0.64443 0.64815 0.64975 0.65703 Alpha virt. eigenvalues -- 0.66221 0.66566 0.66710 0.67131 0.67243 Alpha virt. eigenvalues -- 0.67880 0.68063 0.68213 0.68474 0.68632 Alpha virt. eigenvalues -- 0.69040 0.69229 0.69641 0.69928 0.70220 Alpha virt. eigenvalues -- 0.70343 0.70594 0.70876 0.71212 0.72028 Alpha virt. eigenvalues -- 0.72504 0.72582 0.72687 0.73179 0.73709 Alpha virt. eigenvalues -- 0.74589 0.74895 0.75029 0.75397 0.75838 Alpha virt. eigenvalues -- 0.76558 0.76973 0.78535 0.79196 0.79396 Alpha virt. eigenvalues -- 0.80163 0.81242 0.82504 0.83006 0.83929 Alpha virt. eigenvalues -- 0.84421 0.86346 0.87064 0.87966 0.90518 Alpha virt. eigenvalues -- 0.93844 0.99473 1.09878 1.14304 1.18196 Alpha virt. eigenvalues -- 1.22532 1.23811 1.27362 1.30541 1.31957 Alpha virt. eigenvalues -- 1.34099 1.72264 1.85557 4.64281 5.85286 Alpha virt. eigenvalues -- 5.89149 5.93782 6.29475 6.33895 6.42641 Alpha virt. eigenvalues -- 6.53402 6.58964 6.85205 6.87972 6.88736 Alpha virt. eigenvalues -- 7.06211 12.83684 14.91602 15.24286 15.32150 Alpha virt. eigenvalues -- 15.52782 15.64002 15.69249 15.88633 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eigenvalues -- 15.96441 16.03698 16.09325 16.15851 16.27055 Beta virt. eigenvalues -- 16.44820 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cd 11.172020 -0.003432 0.029438 -0.000176 -0.015745 -0.001050 2 C -0.003432 5.442661 0.000000 0.355541 0.000000 -0.069841 3 Te 0.029438 0.000000 6.047971 0.000000 0.222432 0.000000 4 C -0.000176 0.355541 0.000000 5.467918 0.000000 0.333832 5 Cd -0.015745 0.000000 0.222432 0.000000 11.197361 0.000000 6 C -0.001050 -0.069841 0.000000 0.333832 0.000000 5.447382 7 Cd -0.024407 -0.000003 0.226978 0.000000 -0.015456 0.000000 8 C 0.002688 0.000765 0.000007 -0.072906 0.000002 0.345765 9 Cd -0.019754 -0.000001 0.221959 0.000000 -0.014398 0.000000 10 C -0.051508 -0.081558 0.000203 -0.016835 0.000061 -0.080524 11 Te 0.237046 -0.000309 -0.055334 -0.000110 0.015353 0.000022 12 C -0.001922 0.351457 -0.000023 -0.121866 -0.000012 -0.003563 13 Te 0.228661 0.000533 -0.046142 0.000084 -0.000673 -0.000033 14 S 0.151085 -0.001164 0.001191 -0.001510 0.000379 -0.000182 15 Te 0.171957 0.000149 -0.059033 0.000008 -0.000163 0.000006 16 C -0.000043 -0.060902 0.000000 0.096965 0.000000 -0.057196 17 Te -0.005606 0.000000 -0.018253 0.000000 0.251968 0.000000 18 O 0.000000 0.000725 0.000000 -0.066679 0.000000 0.002540 19 Te -0.005142 0.000000 -0.021313 0.000000 0.255250 0.000000 20 O 0.000027 0.005088 0.000000 -0.068141 0.000000 0.004957 21 Cd -0.052743 -0.000028 -0.010834 0.000035 -0.057838 0.000100 22 H 0.000429 0.343414 0.000000 -0.024546 0.000000 0.006181 23 Cd -0.040746 0.000031 -0.010131 0.000032 -0.050214 0.000005 24 H 0.000163 0.003154 0.000000 -0.027662 0.000000 0.353565 25 H 0.000851 0.000068 0.000000 0.004443 0.000007 -0.025242 26 Te -0.007738 0.000000 -0.017547 0.000000 -0.000778 0.000000 27 Te -0.007047 0.000000 -0.018955 0.000000 -0.007750 0.000000 28 H 0.004271 -0.023219 0.000001 0.003066 0.000007 0.000344 29 Te -0.006487 0.000000 -0.020746 0.000000 -0.007785 0.000000 30 Te -0.005857 0.000000 -0.017484 0.000000 -0.000774 0.000000 31 H 0.000001 -0.000440 0.000000 0.004434 0.000000 -0.000382 32 Cd -0.044598 0.000022 -0.010978 -0.000005 -0.002950 -0.000007 33 Cd -0.048967 -0.000001 -0.009121 0.000007 -0.000218 -0.000001 34 Cd -0.040490 -0.000015 -0.008164 0.000000 -0.000051 -0.000002 35 Cd -0.047081 -0.000011 -0.012382 0.000003 -0.002811 0.000023 36 Cd 0.000544 0.000000 -0.005545 0.000000 -0.054732 0.000000 37 Cd 0.000532 0.000000 -0.005973 0.000000 -0.053933 0.000000 38 Te -0.011360 0.000003 0.000011 0.000000 -0.002205 -0.000001 39 Te -0.011687 0.000000 -0.000095 0.000001 -0.002553 0.000011 40 Cd 0.000943 0.000000 -0.005378 0.000000 -0.000135 0.000000 41 Te -0.010939 0.000000 0.000018 0.000000 -0.000008 0.000000 7 8 9 10 11 12 1 Cd -0.024407 0.002688 -0.019754 -0.051508 0.237046 -0.001922 2 C -0.000003 0.000765 -0.000001 -0.081558 -0.000309 0.351457 3 Te 0.226978 0.000007 0.221959 0.000203 -0.055334 -0.000023 4 C 0.000000 -0.072906 0.000000 -0.016835 -0.000110 -0.121866 5 Cd -0.015456 0.000002 -0.014398 0.000061 0.015353 -0.000012 6 C 0.000000 0.345765 0.000000 -0.080524 0.000022 -0.003563 7 Cd 11.209459 0.000003 -0.017382 -0.000071 -0.001068 0.000030 8 C 0.000003 5.452905 -0.000001 0.271745 -0.009516 -0.091290 9 Cd -0.017382 -0.000001 11.198064 -0.000116 0.000055 -0.000001 10 C -0.000071 0.271745 -0.000116 5.626779 -0.043309 0.272924 11 Te -0.001068 -0.009516 0.000055 -0.043309 5.911411 -0.002063 12 C 0.000030 -0.091290 -0.000001 0.272924 -0.002063 5.529357 13 Te 0.010596 -0.000325 -0.000825 -0.003748 -0.014949 -0.006461 14 S 0.000050 -0.082931 0.000391 0.292452 -0.088330 -0.106422 15 Te -0.001431 -0.000657 0.017808 0.014689 -0.003211 -0.000236 16 C 0.000000 0.000703 0.000000 -0.004195 -0.000004 -0.003035 17 Te -0.007397 0.000000 -0.000783 -0.000002 -0.027791 0.000000 18 O 0.000000 0.000072 0.000000 -0.000053 0.000000 -0.000037 19 Te -0.000969 -0.000001 -0.007906 0.000001 -0.024283 0.000000 20 O 0.000000 0.000694 0.000000 0.000024 0.000000 0.001160 21 Cd -0.000631 0.001497 -0.002962 0.000604 0.239804 0.000139 22 H 0.000000 0.000118 0.000000 0.000589 -0.000003 -0.023918 23 Cd -0.004129 -0.000093 -0.000507 0.001285 0.245921 0.000677 24 H 0.000000 -0.029303 0.000000 0.000207 -0.000013 -0.000313 25 H 0.000000 0.344949 0.000000 -0.021334 0.005165 0.002847 26 Te 0.259205 0.000000 -0.007815 0.000000 -0.000006 0.000000 27 Te 0.256133 0.000000 -0.000886 0.000000 0.000033 0.000000 28 H 0.000022 0.004807 0.000002 -0.019632 0.000526 0.341899 29 Te -0.001068 0.000000 0.254585 0.000001 0.000050 0.000000 30 Te -0.007718 0.000000 0.251921 0.000000 -0.000003 0.000000 31 H 0.000000 0.000022 0.000000 0.000003 0.000000 -0.000021 32 Cd -0.055278 -0.000024 -0.000485 -0.000507 -0.008634 0.000366 33 Cd -0.052272 -0.000016 -0.002295 0.000176 0.000166 0.000347 34 Cd -0.002544 -0.000008 -0.047131 -0.000451 -0.000352 0.000000 35 Cd -0.000486 -0.000190 -0.053468 0.000766 -0.008750 0.000013 36 Cd -0.055718 0.000000 -0.000091 -0.000005 -0.000314 -0.000002 37 Cd -0.000144 -0.000002 -0.054653 0.000012 -0.000053 0.000001 38 Te -0.003044 0.000016 -0.000012 -0.000211 -0.017547 0.000396 39 Te -0.000009 0.000158 -0.002530 -0.000257 -0.016133 -0.000009 40 Cd -0.057989 0.000000 -0.051714 0.000002 -0.000018 -0.000001 41 Te -0.002454 0.000000 -0.001980 0.000002 -0.000002 -0.000008 13 14 15 16 17 18 1 Cd 0.228661 0.151085 0.171957 -0.000043 -0.005606 0.000000 2 C 0.000533 -0.001164 0.000149 -0.060902 0.000000 0.000725 3 Te -0.046142 0.001191 -0.059033 0.000000 -0.018253 0.000000 4 C 0.000084 -0.001510 0.000008 0.096965 0.000000 -0.066679 5 Cd -0.000673 0.000379 -0.000163 0.000000 0.251968 0.000000 6 C -0.000033 -0.000182 0.000006 -0.057196 0.000000 0.002540 7 Cd 0.010596 0.000050 -0.001431 0.000000 -0.007397 0.000000 8 C -0.000325 -0.082931 -0.000657 0.000703 0.000000 0.000072 9 Cd -0.000825 0.000391 0.017808 0.000000 -0.000783 0.000000 10 C -0.003748 0.292452 0.014689 -0.004195 -0.000002 -0.000053 11 Te -0.014949 -0.088330 -0.003211 -0.000004 -0.027791 0.000000 12 C -0.006461 -0.106422 -0.000236 -0.003035 0.000000 -0.000037 13 Te 5.797270 -0.014048 -0.012843 0.000000 0.000035 0.000000 14 S -0.014048 5.906532 -0.102901 0.000006 -0.000003 0.000000 15 Te -0.012843 -0.102901 5.861051 0.000000 -0.000004 0.000000 16 C 0.000000 0.000006 0.000000 5.041795 0.000000 0.598742 17 Te 0.000035 -0.000003 -0.000004 0.000000 5.625201 0.000000 18 O 0.000000 0.000000 0.000000 0.598742 0.000000 7.782531 19 Te -0.000005 -0.000011 0.000040 0.000000 -0.014902 0.000000 20 O 0.000000 0.000000 0.000000 0.277374 0.000000 -0.081859 21 Cd -0.000021 -0.001045 -0.008112 0.000001 -0.001410 0.000000 22 H -0.000003 0.000134 -0.000004 0.003196 0.000000 0.000220 23 Cd -0.008466 0.003057 -0.000361 0.000021 0.149268 0.000000 24 H 0.000000 0.000183 -0.000001 0.002955 0.000000 0.000299 25 H 0.000003 0.000598 -0.000003 0.000588 0.000000 0.000001 26 Te -0.024099 0.000000 0.000024 0.000000 -0.000002 0.000000 27 Te -0.022109 0.000000 -0.000006 0.000000 -0.021186 0.000000 28 H 0.005809 0.001036 -0.000022 0.000486 0.000000 0.000001 29 Te -0.000005 0.000008 -0.024374 0.000000 -0.000002 0.000000 30 Te 0.000047 0.000002 -0.027974 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 -0.031309 0.000000 0.000196 32 Cd 0.250936 0.000135 0.000015 0.000006 -0.013083 0.000000 33 Cd 0.251309 -0.000506 -0.008370 0.000000 -0.000028 0.000000 34 Cd -0.009304 0.001277 0.249768 0.000000 -0.000013 0.000000 35 Cd 0.000034 0.001213 0.245937 0.000000 -0.000071 0.000000 36 Cd -0.000248 -0.000012 -0.000021 0.000000 0.309547 0.000000 37 Cd -0.000023 0.000010 -0.000166 0.000000 0.000369 0.000000 38 Te -0.016441 0.000020 -0.000002 0.000001 -0.021812 0.000000 39 Te -0.000003 -0.001563 -0.016078 0.000000 0.000000 0.000000 40 Cd -0.000169 -0.000015 -0.000480 0.000000 -0.000007 0.000000 41 Te -0.014668 0.000000 -0.019176 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 Cd -0.005142 0.000027 -0.052743 0.000429 -0.040746 0.000163 2 C 0.000000 0.005088 -0.000028 0.343414 0.000031 0.003154 3 Te -0.021313 0.000000 -0.010834 0.000000 -0.010131 0.000000 4 C 0.000000 -0.068141 0.000035 -0.024546 0.000032 -0.027662 5 Cd 0.255250 0.000000 -0.057838 0.000000 -0.050214 0.000000 6 C 0.000000 0.004957 0.000100 0.006181 0.000005 0.353565 7 Cd -0.000969 0.000000 -0.000631 0.000000 -0.004129 0.000000 8 C -0.000001 0.000694 0.001497 0.000118 -0.000093 -0.029303 9 Cd -0.007906 0.000000 -0.002962 0.000000 -0.000507 0.000000 10 C 0.000001 0.000024 0.000604 0.000589 0.001285 0.000207 11 Te -0.024283 0.000000 0.239804 -0.000003 0.245921 -0.000013 12 C 0.000000 0.001160 0.000139 -0.023918 0.000677 -0.000313 13 Te -0.000005 0.000000 -0.000021 -0.000003 -0.008466 0.000000 14 S -0.000011 0.000000 -0.001045 0.000134 0.003057 0.000183 15 Te 0.000040 0.000000 -0.008112 -0.000004 -0.000361 -0.000001 16 C 0.000000 0.277374 0.000001 0.003196 0.000021 0.002955 17 Te -0.014902 0.000000 -0.001410 0.000000 0.149268 0.000000 18 O 0.000000 -0.081859 0.000000 0.000220 0.000000 0.000299 19 Te 5.623289 0.000000 0.151363 0.000000 -0.002423 0.000000 20 O 0.000000 8.043847 0.000000 0.000059 0.000014 0.000027 21 Cd 0.151363 0.000000 11.289223 0.000000 -0.012693 -0.000014 22 H 0.000000 0.000059 0.000000 0.418185 0.000002 -0.000005 23 Cd -0.002423 0.000014 -0.012693 0.000002 11.301093 0.000003 24 H 0.000000 0.000027 -0.000014 -0.000005 0.000003 0.426551 25 H 0.000000 -0.000040 0.000246 0.000005 0.000213 0.000195 26 Te 0.000000 0.000000 -0.000016 0.000000 -0.000086 0.000000 27 Te -0.000002 0.000000 -0.000053 0.000000 -0.014371 0.000000 28 H 0.000000 -0.000052 -0.000035 0.000075 -0.000014 0.000004 29 Te -0.018500 0.000000 -0.012051 0.000000 -0.000041 0.000000 30 Te -0.000002 0.000000 -0.000047 0.000000 -0.000014 0.000000 31 H 0.000000 0.253210 0.000000 0.000005 0.000000 0.000001 32 Cd -0.000078 0.000003 -0.000155 0.000000 -0.046394 0.000000 33 Cd -0.000013 0.000000 -0.000493 -0.000003 -0.000313 0.000000 34 Cd -0.000044 0.000000 -0.000670 0.000000 -0.000263 0.000000 35 Cd -0.012075 0.000000 -0.038842 0.000000 -0.000587 -0.000002 36 Cd 0.000389 0.000000 -0.000855 0.000000 -0.040221 0.000000 37 Cd 0.306810 0.000000 -0.035903 0.000000 -0.000675 0.000000 38 Te 0.000000 0.000000 -0.000162 0.000000 0.357088 0.000000 39 Te -0.025873 0.000000 0.360677 0.000000 -0.000287 0.000000 40 Cd -0.000008 0.000000 -0.000028 0.000000 -0.000038 0.000000 41 Te 0.000000 0.000000 -0.000022 0.000000 -0.000018 0.000000 25 26 27 28 29 30 1 Cd 0.000851 -0.007738 -0.007047 0.004271 -0.006487 -0.005857 2 C 0.000068 0.000000 0.000000 -0.023219 0.000000 0.000000 3 Te 0.000000 -0.017547 -0.018955 0.000001 -0.020746 -0.017484 4 C 0.004443 0.000000 0.000000 0.003066 0.000000 0.000000 5 Cd 0.000007 -0.000778 -0.007750 0.000007 -0.007785 -0.000774 6 C -0.025242 0.000000 0.000000 0.000344 0.000000 0.000000 7 Cd 0.000000 0.259205 0.256133 0.000022 -0.001068 -0.007718 8 C 0.344949 0.000000 0.000000 0.004807 0.000000 0.000000 9 Cd 0.000000 -0.007815 -0.000886 0.000002 0.254585 0.251921 10 C -0.021334 0.000000 0.000000 -0.019632 0.000001 0.000000 11 Te 0.005165 -0.000006 0.000033 0.000526 0.000050 -0.000003 12 C 0.002847 0.000000 0.000000 0.341899 0.000000 0.000000 13 Te 0.000003 -0.024099 -0.022109 0.005809 -0.000005 0.000047 14 S 0.000598 0.000000 0.000000 0.001036 0.000008 0.000002 15 Te -0.000003 0.000024 -0.000006 -0.000022 -0.024374 -0.027974 16 C 0.000588 0.000000 0.000000 0.000486 0.000000 0.000000 17 Te 0.000000 -0.000002 -0.021186 0.000000 -0.000002 0.000000 18 O 0.000001 0.000000 0.000000 0.000001 0.000000 0.000000 19 Te 0.000000 0.000000 -0.000002 0.000000 -0.018500 -0.000002 20 O -0.000040 0.000000 0.000000 -0.000052 0.000000 0.000000 21 Cd 0.000246 -0.000016 -0.000053 -0.000035 -0.012051 -0.000047 22 H 0.000005 0.000000 0.000000 0.000075 0.000000 0.000000 23 Cd 0.000213 -0.000086 -0.014371 -0.000014 -0.000041 -0.000014 24 H 0.000195 0.000000 0.000000 0.000004 0.000000 0.000000 25 H 0.406348 0.000000 0.000000 -0.000048 0.000000 0.000000 26 Te 0.000000 5.626575 -0.019843 0.000000 -0.000002 -0.021910 27 Te 0.000000 -0.019843 5.624012 0.000000 0.000000 -0.000002 28 H -0.000048 0.000000 0.000000 0.395050 0.000000 0.000000 29 Te 0.000000 -0.000002 0.000000 0.000000 5.624458 -0.015039 30 Te 0.000000 -0.021910 -0.000002 0.000000 -0.015039 5.624109 31 H 0.000001 0.000000 0.000000 0.000002 0.000000 0.000000 32 Cd -0.000001 -0.002443 0.149783 0.000873 -0.000016 -0.000038 33 Cd 0.000000 0.148440 -0.002074 0.000024 -0.000064 -0.013460 34 Cd 0.000000 -0.015377 -0.000089 0.000007 -0.002350 0.149279 35 Cd -0.000003 -0.000059 -0.000017 -0.000001 0.144775 -0.002248 36 Cd 0.000000 0.000553 0.311577 0.000002 -0.000009 -0.000006 37 Cd 0.000000 -0.000008 -0.000009 0.000000 0.308824 0.000391 38 Te -0.000003 0.000001 -0.028095 0.000050 0.000000 0.000000 39 Te -0.000019 0.000000 0.000000 0.000000 -0.025651 0.000000 40 Cd 0.000000 0.310054 0.000520 0.000000 0.000453 0.308310 41 Te 0.000000 -0.027014 0.000000 0.000001 0.000000 -0.020605 31 32 33 34 35 36 1 Cd 0.000001 -0.044598 -0.048967 -0.040490 -0.047081 0.000544 2 C -0.000440 0.000022 -0.000001 -0.000015 -0.000011 0.000000 3 Te 0.000000 -0.010978 -0.009121 -0.008164 -0.012382 -0.005545 4 C 0.004434 -0.000005 0.000007 0.000000 0.000003 0.000000 5 Cd 0.000000 -0.002950 -0.000218 -0.000051 -0.002811 -0.054732 6 C -0.000382 -0.000007 -0.000001 -0.000002 0.000023 0.000000 7 Cd 0.000000 -0.055278 -0.052272 -0.002544 -0.000486 -0.055718 8 C 0.000022 -0.000024 -0.000016 -0.000008 -0.000190 0.000000 9 Cd 0.000000 -0.000485 -0.002295 -0.047131 -0.053468 -0.000091 10 C 0.000003 -0.000507 0.000176 -0.000451 0.000766 -0.000005 11 Te 0.000000 -0.008634 0.000166 -0.000352 -0.008750 -0.000314 12 C -0.000021 0.000366 0.000347 0.000000 0.000013 -0.000002 13 Te 0.000000 0.250936 0.251309 -0.009304 0.000034 -0.000248 14 S 0.000000 0.000135 -0.000506 0.001277 0.001213 -0.000012 15 Te 0.000000 0.000015 -0.008370 0.249768 0.245937 -0.000021 16 C -0.031309 0.000006 0.000000 0.000000 0.000000 0.000000 17 Te 0.000000 -0.013083 -0.000028 -0.000013 -0.000071 0.309547 18 O 0.000196 0.000000 0.000000 0.000000 0.000000 0.000000 19 Te 0.000000 -0.000078 -0.000013 -0.000044 -0.012075 0.000389 20 O 0.253210 0.000003 0.000000 0.000000 0.000000 0.000000 21 Cd 0.000000 -0.000155 -0.000493 -0.000670 -0.038842 -0.000855 22 H 0.000005 0.000000 -0.000003 0.000000 0.000000 0.000000 23 Cd 0.000000 -0.046394 -0.000313 -0.000263 -0.000587 -0.040221 24 H 0.000001 0.000000 0.000000 0.000000 -0.000002 0.000000 25 H 0.000001 -0.000001 0.000000 0.000000 -0.000003 0.000000 26 Te 0.000000 -0.002443 0.148440 -0.015377 -0.000059 0.000553 27 Te 0.000000 0.149783 -0.002074 -0.000089 -0.000017 0.311577 28 H 0.000002 0.000873 0.000024 0.000007 -0.000001 0.000002 29 Te 0.000000 -0.000016 -0.000064 -0.002350 0.144775 -0.000009 30 Te 0.000000 -0.000038 -0.013460 0.149279 -0.002248 -0.000006 31 H 0.382512 0.000000 0.000000 0.000000 0.000000 0.000000 32 Cd 0.000000 11.299805 -0.011696 -0.000293 -0.000442 -0.032109 33 Cd 0.000000 -0.011696 11.286512 -0.046322 -0.000169 -0.000792 34 Cd 0.000000 -0.000293 -0.046322 11.302223 -0.010649 -0.000039 35 Cd 0.000000 -0.000442 -0.000169 -0.010649 11.296311 -0.000031 36 Cd 0.000000 -0.032109 -0.000792 -0.000039 -0.000031 11.293351 37 Cd 0.000000 -0.000035 -0.000034 -0.000771 -0.034674 -0.000225 38 Te 0.000000 0.361444 -0.000412 -0.000019 -0.000022 -0.000646 39 Te 0.000000 -0.000026 -0.000029 -0.000336 0.354983 -0.000001 40 Cd 0.000000 -0.000834 -0.031048 -0.041321 -0.000811 -0.000229 41 Te 0.000000 -0.000404 0.358597 0.354762 -0.000207 -0.000001 37 38 39 40 41 1 Cd 0.000532 -0.011360 -0.011687 0.000943 -0.010939 2 C 0.000000 0.000003 0.000000 0.000000 0.000000 3 Te -0.005973 0.000011 -0.000095 -0.005378 0.000018 4 C 0.000000 0.000000 0.000001 0.000000 0.000000 5 Cd -0.053933 -0.002205 -0.002553 -0.000135 -0.000008 6 C 0.000000 -0.000001 0.000011 0.000000 0.000000 7 Cd -0.000144 -0.003044 -0.000009 -0.057989 -0.002454 8 C -0.000002 0.000016 0.000158 0.000000 0.000000 9 Cd -0.054653 -0.000012 -0.002530 -0.051714 -0.001980 10 C 0.000012 -0.000211 -0.000257 0.000002 0.000002 11 Te -0.000053 -0.017547 -0.016133 -0.000018 -0.000002 12 C 0.000001 0.000396 -0.000009 -0.000001 -0.000008 13 Te -0.000023 -0.016441 -0.000003 -0.000169 -0.014668 14 S 0.000010 0.000020 -0.001563 -0.000015 0.000000 15 Te -0.000166 -0.000002 -0.016078 -0.000480 -0.019176 16 C 0.000000 0.000001 0.000000 0.000000 0.000000 17 Te 0.000369 -0.021812 0.000000 -0.000007 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 Te 0.306810 0.000000 -0.025873 -0.000008 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 21 Cd -0.035903 -0.000162 0.360677 -0.000028 -0.000022 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 23 Cd -0.000675 0.357088 -0.000287 -0.000038 -0.000018 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 -0.000003 -0.000019 0.000000 0.000000 26 Te -0.000008 0.000001 0.000000 0.310054 -0.027014 27 Te -0.000009 -0.028095 0.000000 0.000520 0.000000 28 H 0.000000 0.000050 0.000000 0.000000 0.000001 29 Te 0.308824 0.000000 -0.025651 0.000453 0.000000 30 Te 0.000391 0.000000 0.000000 0.308310 -0.020605 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 32 Cd -0.000035 0.361444 -0.000026 -0.000834 -0.000404 33 Cd -0.000034 -0.000412 -0.000029 -0.031048 0.358597 34 Cd -0.000771 -0.000019 -0.000336 -0.041321 0.354762 35 Cd -0.034674 -0.000022 0.354983 -0.000811 -0.000207 36 Cd -0.000225 -0.000646 -0.000001 -0.000229 -0.000001 37 Cd 11.289163 -0.000001 0.002382 -0.000208 -0.000001 38 Te -0.000001 5.728960 0.000000 -0.000001 0.000000 39 Te 0.002382 0.000000 5.726918 -0.000001 0.000000 40 Cd -0.000208 -0.000001 -0.000001 11.298381 -0.000158 41 Te -0.000001 0.000000 0.000000 -0.000158 5.716459 Mulliken atomic charges: 1 1 Cd 0.463869 2 C -0.262686 3 Te -0.396776 4 C 0.134065 5 Cd 0.348363 6 C -0.256711 7 Cd 0.349191 8 C -0.139653 9 Cd 0.342911 10 C -0.158210 11 Te -0.333446 12 C -0.140408 13 Te -0.349705 14 S 0.040883 15 Te -0.275824 16 C 0.133845 17 Te -0.204033 18 O -0.236700 19 Te -0.203593 20 O -0.436391 21 Cd 0.193977 22 H 0.275873 23 Cd 0.174375 24 H 0.270005 25 H 0.280165 26 Te -0.200107 27 Te -0.199564 28 H 0.284658 29 Te -0.198965 30 Te -0.200878 31 H 0.391765 32 Cd 0.168124 33 Cd 0.183143 34 Cd 0.169750 35 Cd 0.182032 36 Cd 0.275886 37 Cd 0.278996 38 Te -0.345992 39 Te -0.341988 40 Cd 0.271928 41 Te -0.332174 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cd 0.463869 2 C 0.013187 3 Te -0.396776 4 C 0.134065 5 Cd 0.348363 6 C 0.013294 7 Cd 0.349191 8 C 0.140512 9 Cd 0.342911 10 C -0.158210 11 Te -0.333446 12 C 0.144250 13 Te -0.349705 14 S 0.040883 15 Te -0.275824 16 C 0.133845 17 Te -0.204033 18 O -0.236700 19 Te -0.203593 20 O -0.044626 21 Cd 0.193977 23 Cd 0.174375 26 Te -0.200107 27 Te -0.199564 29 Te -0.198965 30 Te -0.200878 32 Cd 0.168124 33 Cd 0.183143 34 Cd 0.169750 35 Cd 0.182032 36 Cd 0.275886 37 Cd 0.278996 38 Te -0.345992 39 Te -0.341988 40 Cd 0.271928 41 Te -0.332174 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cd -0.003084 -0.000281 -0.000522 0.000522 -0.000086 0.000498 2 C -0.000281 -1.086857 0.000000 0.033694 0.000000 0.000056 3 Te -0.000522 0.000000 -0.000565 0.000000 0.000167 0.000000 4 C 0.000522 0.033694 0.000000 1.187297 0.000001 -0.083504 5 Cd -0.000086 0.000000 0.000167 0.000001 0.000320 0.000001 6 C 0.000498 0.000056 0.000000 -0.083504 0.000001 0.984919 7 Cd -0.000346 0.000001 0.000069 0.000000 0.000038 0.000000 8 C -0.000481 0.007704 0.000000 -0.021303 -0.000003 0.018071 9 Cd -0.000158 0.000000 0.000054 0.000000 0.000021 0.000000 10 C 0.001310 0.033419 0.000013 -0.009219 -0.000009 -0.026754 11 Te 0.000633 0.000070 0.000331 -0.000065 -0.000166 -0.000091 12 C -0.000225 0.018033 0.000003 -0.080845 0.000002 -0.006518 13 Te 0.000916 -0.000136 0.000171 -0.000022 -0.000034 -0.000005 14 S -0.008007 -0.005359 -0.000049 -0.001120 0.000029 0.004854 15 Te 0.003745 -0.000076 0.000293 -0.000002 -0.000003 0.000028 16 C 0.000029 -0.006248 0.000000 -0.028549 0.000000 -0.006543 17 Te -0.000012 0.000000 0.000005 0.000000 0.000058 0.000000 18 O 0.000002 -0.000869 0.000000 -0.028448 0.000000 -0.000547 19 Te -0.000050 0.000000 -0.000017 0.000000 -0.000114 0.000000 20 O -0.000005 -0.000208 0.000000 -0.006498 0.000000 0.001501 21 Cd 0.000155 0.000030 0.000082 0.000014 -0.000098 0.000026 22 H 0.000147 0.007820 0.000000 -0.011205 0.000000 0.004496 23 Cd 0.000031 -0.000007 0.000021 0.000027 0.000073 0.000006 24 H 0.000011 -0.004226 0.000000 -0.003780 0.000000 -0.005678 25 H 0.000421 -0.000293 0.000000 0.004106 0.000005 -0.009546 26 Te 0.000006 0.000000 0.000017 0.000000 0.000006 0.000000 27 Te 0.000024 0.000000 0.000010 0.000000 0.000038 0.000000 28 H -0.000772 0.009053 0.000000 0.002893 -0.000001 0.000482 29 Te 0.000065 0.000000 0.000024 0.000000 0.000001 0.000000 30 Te 0.000057 0.000000 0.000030 0.000000 -0.000004 0.000000 31 H 0.000001 0.000201 0.000000 0.000101 0.000000 -0.000192 32 Cd -0.000074 0.000018 0.000026 -0.000020 -0.000046 0.000000 33 Cd -0.000107 0.000002 0.000053 0.000005 -0.000018 0.000002 34 Cd -0.000179 0.000003 -0.000035 0.000000 0.000013 0.000001 35 Cd -0.000164 -0.000004 -0.000192 0.000001 -0.000033 0.000007 36 Cd 0.000015 0.000000 -0.000003 0.000000 -0.000091 0.000000 37 Cd 0.000007 0.000000 -0.000002 0.000000 -0.000029 0.000000 38 Te 0.000027 -0.000002 0.000001 0.000000 0.000007 0.000000 39 Te -0.000055 0.000000 -0.000002 0.000000 -0.000004 -0.000001 40 Cd 0.000010 0.000000 0.000014 0.000000 0.000002 0.000000 41 Te -0.000004 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 Cd -0.000346 -0.000481 -0.000158 0.001310 0.000633 -0.000225 2 C 0.000001 0.007704 0.000000 0.033419 0.000070 0.018033 3 Te 0.000069 0.000000 0.000054 0.000013 0.000331 0.000003 4 C 0.000000 -0.021303 0.000000 -0.009219 -0.000065 -0.080845 5 Cd 0.000038 -0.000003 0.000021 -0.000009 -0.000166 0.000002 6 C 0.000000 0.018071 0.000000 -0.026754 -0.000091 -0.006518 7 Cd 0.000791 0.000002 0.000008 0.000003 -0.000005 0.000031 8 C 0.000002 -0.849002 0.000001 0.051238 0.000242 0.001706 9 Cd 0.000008 0.000001 0.000565 -0.000001 -0.000001 0.000000 10 C 0.000003 0.051238 -0.000001 -0.078254 0.004147 -0.034178 11 Te -0.000005 0.000242 -0.000001 0.004147 0.002317 0.000397 12 C 0.000031 0.001706 0.000000 -0.034178 0.000397 1.101050 13 Te 0.000217 -0.000040 -0.000036 -0.000467 -0.000264 -0.002625 14 S 0.000007 0.006406 0.000041 -0.002261 -0.004763 -0.016713 15 Te -0.000054 0.000113 0.000398 0.000114 -0.000382 -0.000393 16 C 0.000000 -0.009580 0.000000 -0.000002 -0.000002 -0.000936 17 Te 0.000021 0.000000 0.000001 0.000000 0.000021 0.000000 18 O 0.000000 -0.000093 0.000000 -0.000007 0.000000 -0.000290 19 Te 0.000001 0.000000 -0.000005 0.000000 0.000041 0.000000 20 O 0.000000 0.000517 0.000000 0.000018 0.000000 0.000419 21 Cd -0.000015 -0.000584 -0.000052 -0.000017 -0.000226 -0.000036 22 H 0.000000 -0.000458 0.000000 -0.000028 0.000000 -0.012843 23 Cd 0.000017 -0.000131 0.000006 -0.000232 0.000267 0.000092 24 H 0.000000 -0.003085 0.000000 -0.000113 -0.000004 -0.000464 25 H 0.000000 0.000413 0.000000 -0.005917 -0.001395 0.002032 26 Te -0.000305 0.000000 0.000041 0.000000 0.000000 0.000000 27 Te -0.000186 0.000000 0.000006 0.000000 0.000001 0.000000 28 H -0.000005 -0.002533 0.000000 0.004361 -0.000010 -0.015589 29 Te -0.000002 0.000000 -0.000386 0.000000 -0.000003 0.000000 30 Te -0.000013 0.000000 -0.000263 0.000000 0.000000 0.000000 31 H 0.000000 -0.000080 0.000000 0.000001 0.000000 -0.000018 32 Cd 0.000405 -0.000081 -0.000012 0.000012 -0.000071 0.000306 33 Cd 0.000350 0.000003 -0.000041 0.000004 -0.000049 0.000199 34 Cd 0.000032 -0.000002 0.000351 -0.000011 0.000015 -0.000016 35 Cd 0.000005 0.000069 0.000110 -0.000023 0.000061 0.000003 36 Cd -0.000143 -0.000001 0.000001 0.000001 0.000009 0.000000 37 Cd 0.000003 0.000000 0.000063 0.000000 0.000004 0.000000 38 Te -0.000001 -0.000007 0.000000 0.000001 0.000027 -0.000001 39 Te 0.000000 0.000013 -0.000001 0.000005 0.000023 -0.000001 40 Cd -0.000024 0.000000 -0.000057 0.000000 0.000000 -0.000001 41 Te -0.000012 0.000000 -0.000003 0.000000 0.000000 -0.000003 13 14 15 16 17 18 1 Cd 0.000916 -0.008007 0.003745 0.000029 -0.000012 0.000002 2 C -0.000136 -0.005359 -0.000076 -0.006248 0.000000 -0.000869 3 Te 0.000171 -0.000049 0.000293 0.000000 0.000005 0.000000 4 C -0.000022 -0.001120 -0.000002 -0.028549 0.000000 -0.028448 5 Cd -0.000034 0.000029 -0.000003 0.000000 0.000058 0.000000 6 C -0.000005 0.004854 0.000028 -0.006543 0.000000 -0.000547 7 Cd 0.000217 0.000007 -0.000054 0.000000 0.000021 0.000000 8 C -0.000040 0.006406 0.000113 -0.009580 0.000000 -0.000093 9 Cd -0.000036 0.000041 0.000398 0.000000 0.000001 0.000000 10 C -0.000467 -0.002261 0.000114 -0.000002 0.000000 -0.000007 11 Te -0.000264 -0.004763 -0.000382 -0.000002 0.000021 0.000000 12 C -0.002625 -0.016713 -0.000393 -0.000936 0.000000 -0.000290 13 Te -0.001198 0.000932 -0.000318 0.000000 -0.000001 0.000000 14 S 0.000932 0.087552 -0.000792 -0.000018 0.000000 0.000000 15 Te -0.000318 -0.000792 -0.008555 0.000000 0.000000 0.000000 16 C 0.000000 -0.000018 0.000000 -0.034110 0.000000 0.009619 17 Te -0.000001 0.000000 0.000000 0.000000 0.000379 0.000000 18 O 0.000000 0.000000 0.000000 0.009619 0.000000 0.064912 19 Te 0.000000 -0.000001 0.000002 0.000000 -0.000001 0.000000 20 O 0.000000 0.000000 0.000000 0.000644 0.000000 0.000173 21 Cd -0.000011 -0.000231 0.000073 0.000002 0.000005 0.000000 22 H 0.000010 0.000282 0.000002 0.003416 0.000000 0.000103 23 Cd 0.000051 0.000259 -0.000021 0.000003 -0.000279 0.000000 24 H 0.000000 -0.000420 0.000000 0.000978 0.000000 0.000232 25 H 0.000001 0.001718 0.000003 0.000567 0.000000 0.000000 26 Te 0.000030 0.000000 0.000001 0.000000 0.000000 0.000000 27 Te -0.000018 0.000000 0.000000 0.000000 0.000031 0.000000 28 H 0.000796 -0.001760 -0.000008 -0.000123 0.000000 0.000001 29 Te 0.000000 0.000002 -0.000100 0.000000 0.000000 0.000000 30 Te 0.000000 0.000000 -0.000035 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 -0.001410 0.000000 -0.000756 32 Cd 0.000176 0.000011 -0.000059 -0.000002 -0.000029 0.000000 33 Cd -0.000369 0.000026 -0.000209 0.000000 -0.000001 0.000000 34 Cd -0.000007 -0.000008 -0.000185 0.000000 0.000000 0.000000 35 Cd -0.000006 -0.000046 0.000078 0.000000 0.000000 0.000000 36 Cd -0.000009 0.000000 0.000000 0.000000 -0.000220 0.000000 37 Cd 0.000000 0.000002 0.000000 0.000000 -0.000001 0.000000 38 Te -0.000007 -0.000001 0.000000 0.000000 0.000034 0.000000 39 Te 0.000000 -0.000031 0.000021 0.000000 0.000000 0.000000 40 Cd -0.000001 -0.000001 -0.000009 0.000000 0.000000 0.000000 41 Te 0.000007 0.000000 0.000016 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 Cd -0.000050 -0.000005 0.000155 0.000147 0.000031 0.000011 2 C 0.000000 -0.000208 0.000030 0.007820 -0.000007 -0.004226 3 Te -0.000017 0.000000 0.000082 0.000000 0.000021 0.000000 4 C 0.000000 -0.006498 0.000014 -0.011205 0.000027 -0.003780 5 Cd -0.000114 0.000000 -0.000098 0.000000 0.000073 0.000000 6 C 0.000000 0.001501 0.000026 0.004496 0.000006 -0.005678 7 Cd 0.000001 0.000000 -0.000015 0.000000 0.000017 0.000000 8 C 0.000000 0.000517 -0.000584 -0.000458 -0.000131 -0.003085 9 Cd -0.000005 0.000000 -0.000052 0.000000 0.000006 0.000000 10 C 0.000000 0.000018 -0.000017 -0.000028 -0.000232 -0.000113 11 Te 0.000041 0.000000 -0.000226 0.000000 0.000267 -0.000004 12 C 0.000000 0.000419 -0.000036 -0.012843 0.000092 -0.000464 13 Te 0.000000 0.000000 -0.000011 0.000010 0.000051 0.000000 14 S -0.000001 0.000000 -0.000231 0.000282 0.000259 -0.000420 15 Te 0.000002 0.000000 0.000073 0.000002 -0.000021 0.000000 16 C 0.000000 0.000644 0.000002 0.003416 0.000003 0.000978 17 Te -0.000001 0.000000 0.000005 0.000000 -0.000279 0.000000 18 O 0.000000 0.000173 0.000000 0.000103 0.000000 0.000232 19 Te -0.000287 0.000000 0.000264 0.000000 -0.000048 0.000000 20 O 0.000000 0.014470 0.000000 -0.000043 -0.000001 -0.000012 21 Cd 0.000264 0.000000 -0.000362 0.000000 -0.000094 0.000022 22 H 0.000000 -0.000043 0.000000 0.093292 0.000002 0.000103 23 Cd -0.000048 -0.000001 -0.000094 0.000002 0.002736 -0.000001 24 H 0.000000 -0.000012 0.000022 0.000103 -0.000001 -0.032663 25 H 0.000000 -0.000012 0.000063 0.000008 0.000177 0.000651 26 Te 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 Te 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 28 H 0.000000 -0.000004 0.000007 0.000393 -0.000054 -0.000001 29 Te 0.000008 0.000000 -0.000096 0.000000 0.000001 0.000000 30 Te 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 31 H 0.000000 -0.002148 0.000000 0.000007 0.000000 0.000001 32 Cd 0.000001 0.000001 -0.000008 0.000002 -0.000022 0.000000 33 Cd 0.000000 0.000000 -0.000008 0.000002 0.000012 0.000000 34 Cd 0.000000 0.000000 0.000019 0.000001 -0.000004 0.000000 35 Cd 0.000020 0.000000 0.000108 0.000000 -0.000007 -0.000001 36 Cd -0.000002 0.000000 0.000004 0.000000 -0.000026 0.000000 37 Cd 0.000038 0.000000 0.000105 0.000000 0.000001 0.000000 38 Te 0.000000 0.000000 0.000001 0.000000 -0.000232 0.000000 39 Te 0.000001 0.000000 0.000146 0.000000 0.000001 0.000000 40 Cd 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 41 Te 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 Cd 0.000421 0.000006 0.000024 -0.000772 0.000065 0.000057 2 C -0.000293 0.000000 0.000000 0.009053 0.000000 0.000000 3 Te 0.000000 0.000017 0.000010 0.000000 0.000024 0.000030 4 C 0.004106 0.000000 0.000000 0.002893 0.000000 0.000000 5 Cd 0.000005 0.000006 0.000038 -0.000001 0.000001 -0.000004 6 C -0.009546 0.000000 0.000000 0.000482 0.000000 0.000000 7 Cd 0.000000 -0.000305 -0.000186 -0.000005 -0.000002 -0.000013 8 C 0.000413 0.000000 0.000000 -0.002533 0.000000 0.000000 9 Cd 0.000000 0.000041 0.000006 0.000000 -0.000386 -0.000263 10 C -0.005917 0.000000 0.000000 0.004361 0.000000 0.000000 11 Te -0.001395 0.000000 0.000001 -0.000010 -0.000003 0.000000 12 C 0.002032 0.000000 0.000000 -0.015589 0.000000 0.000000 13 Te 0.000001 0.000030 -0.000018 0.000796 0.000000 0.000000 14 S 0.001718 0.000000 0.000000 -0.001760 0.000002 0.000000 15 Te 0.000003 0.000001 0.000000 -0.000008 -0.000100 -0.000035 16 C 0.000567 0.000000 0.000000 -0.000123 0.000000 0.000000 17 Te 0.000000 0.000000 0.000031 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 19 Te 0.000000 0.000000 0.000000 0.000000 0.000008 0.000000 20 O -0.000012 0.000000 0.000000 -0.000004 0.000000 0.000000 21 Cd 0.000063 0.000000 0.000002 0.000007 -0.000096 -0.000002 22 H 0.000008 0.000000 0.000000 0.000393 0.000000 0.000000 23 Cd 0.000177 0.000000 0.000000 -0.000054 0.000001 0.000000 24 H 0.000651 0.000000 0.000000 -0.000001 0.000000 0.000000 25 H 0.074417 0.000000 0.000000 0.000032 0.000000 0.000000 26 Te 0.000000 0.000686 0.000003 0.000000 0.000000 0.000080 27 Te 0.000000 0.000003 0.001189 0.000000 0.000000 0.000000 28 H 0.000032 0.000000 0.000000 -0.068426 0.000000 0.000000 29 Te 0.000000 0.000000 0.000000 0.000000 0.001103 0.000024 30 Te 0.000000 0.000080 0.000000 0.000000 0.000024 0.001075 31 H 0.000001 0.000000 0.000000 -0.000001 0.000000 0.000000 32 Cd 0.000005 -0.000120 -0.000779 -0.000148 0.000000 -0.000003 33 Cd 0.000000 -0.000332 -0.000048 -0.000004 0.000000 -0.000033 34 Cd 0.000000 -0.000017 0.000001 0.000001 -0.000037 -0.000222 35 Cd 0.000006 0.000001 0.000000 -0.000002 -0.000168 -0.000055 36 Cd 0.000000 0.000002 -0.000095 0.000000 0.000000 0.000000 37 Cd 0.000000 0.000000 0.000000 0.000000 0.000084 0.000000 38 Te -0.000002 0.000000 0.000025 0.000022 0.000000 0.000000 39 Te -0.000002 0.000000 0.000000 0.000000 0.000026 0.000000 40 Cd 0.000000 -0.000301 0.000002 0.000000 0.000000 -0.000323 41 Te 0.000000 0.000011 0.000000 0.000000 0.000000 0.000005 31 32 33 34 35 36 1 Cd 0.000001 -0.000074 -0.000107 -0.000179 -0.000164 0.000015 2 C 0.000201 0.000018 0.000002 0.000003 -0.000004 0.000000 3 Te 0.000000 0.000026 0.000053 -0.000035 -0.000192 -0.000003 4 C 0.000101 -0.000020 0.000005 0.000000 0.000001 0.000000 5 Cd 0.000000 -0.000046 -0.000018 0.000013 -0.000033 -0.000091 6 C -0.000192 0.000000 0.000002 0.000001 0.000007 0.000000 7 Cd 0.000000 0.000405 0.000350 0.000032 0.000005 -0.000143 8 C -0.000080 -0.000081 0.000003 -0.000002 0.000069 -0.000001 9 Cd 0.000000 -0.000012 -0.000041 0.000351 0.000110 0.000001 10 C 0.000001 0.000012 0.000004 -0.000011 -0.000023 0.000001 11 Te 0.000000 -0.000071 -0.000049 0.000015 0.000061 0.000009 12 C -0.000018 0.000306 0.000199 -0.000016 0.000003 0.000000 13 Te 0.000000 0.000176 -0.000369 -0.000007 -0.000006 -0.000009 14 S 0.000000 0.000011 0.000026 -0.000008 -0.000046 0.000000 15 Te 0.000000 -0.000059 -0.000209 -0.000185 0.000078 0.000000 16 C -0.001410 -0.000002 0.000000 0.000000 0.000000 0.000000 17 Te 0.000000 -0.000029 -0.000001 0.000000 0.000000 -0.000220 18 O -0.000756 0.000000 0.000000 0.000000 0.000000 0.000000 19 Te 0.000000 0.000001 0.000000 0.000000 0.000020 -0.000002 20 O -0.002148 0.000001 0.000000 0.000000 0.000000 0.000000 21 Cd 0.000000 -0.000008 -0.000008 0.000019 0.000108 0.000004 22 H 0.000007 0.000002 0.000002 0.000001 0.000000 0.000000 23 Cd 0.000000 -0.000022 0.000012 -0.000004 -0.000007 -0.000026 24 H 0.000001 0.000000 0.000000 0.000000 -0.000001 0.000000 25 H 0.000001 0.000005 0.000000 0.000000 0.000006 0.000000 26 Te 0.000000 -0.000120 -0.000332 -0.000017 0.000001 0.000002 27 Te 0.000000 -0.000779 -0.000048 0.000001 0.000000 -0.000095 28 H -0.000001 -0.000148 -0.000004 0.000001 -0.000002 0.000000 29 Te 0.000000 0.000000 0.000000 -0.000037 -0.000168 0.000000 30 Te 0.000000 -0.000003 -0.000033 -0.000222 -0.000055 0.000000 31 H 0.006454 0.000000 0.000000 0.000000 0.000000 0.000000 32 Cd 0.000000 0.001909 0.000426 0.000001 0.000000 0.000068 33 Cd 0.000000 0.000426 0.000840 0.000067 -0.000016 -0.000004 34 Cd 0.000000 0.000001 0.000067 0.000160 0.000053 0.000000 35 Cd 0.000000 0.000000 -0.000016 0.000053 0.000461 0.000000 36 Cd 0.000000 0.000068 -0.000004 0.000000 0.000000 0.002951 37 Cd 0.000000 0.000000 0.000000 -0.000003 -0.000065 -0.000001 38 Te 0.000000 -0.000097 -0.000001 0.000000 0.000000 -0.000009 39 Te 0.000000 0.000000 0.000000 -0.000001 -0.000005 0.000000 40 Cd 0.000000 0.000001 0.000038 0.000042 -0.000005 -0.000001 41 Te 0.000000 -0.000004 -0.000106 -0.000057 0.000002 0.000000 37 38 39 40 41 1 Cd 0.000007 0.000027 -0.000055 0.000010 -0.000004 2 C 0.000000 -0.000002 0.000000 0.000000 0.000000 3 Te -0.000002 0.000001 -0.000002 0.000014 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 Cd -0.000029 0.000007 -0.000004 0.000002 0.000000 6 C 0.000000 0.000000 -0.000001 0.000000 0.000000 7 Cd 0.000003 -0.000001 0.000000 -0.000024 -0.000012 8 C 0.000000 -0.000007 0.000013 0.000000 0.000000 9 Cd 0.000063 0.000000 -0.000001 -0.000057 -0.000003 10 C 0.000000 0.000001 0.000005 0.000000 0.000000 11 Te 0.000004 0.000027 0.000023 0.000000 0.000000 12 C 0.000000 -0.000001 -0.000001 -0.000001 -0.000003 13 Te 0.000000 -0.000007 0.000000 -0.000001 0.000007 14 S 0.000002 -0.000001 -0.000031 -0.000001 0.000000 15 Te 0.000000 0.000000 0.000021 -0.000009 0.000016 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 Te -0.000001 0.000034 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 Te 0.000038 0.000000 0.000001 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 21 Cd 0.000105 0.000001 0.000146 0.000001 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 23 Cd 0.000001 -0.000232 0.000001 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 -0.000002 -0.000002 0.000000 0.000000 26 Te 0.000000 0.000000 0.000000 -0.000301 0.000011 27 Te 0.000000 0.000025 0.000000 0.000002 0.000000 28 H 0.000000 0.000022 0.000000 0.000000 0.000000 29 Te 0.000084 0.000000 0.000026 0.000000 0.000000 30 Te 0.000000 0.000000 0.000000 -0.000323 0.000005 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 32 Cd 0.000000 -0.000097 0.000000 0.000001 -0.000004 33 Cd 0.000000 -0.000001 0.000000 0.000038 -0.000106 34 Cd -0.000003 0.000000 -0.000001 0.000042 -0.000057 35 Cd -0.000065 0.000000 -0.000005 -0.000005 0.000002 36 Cd -0.000001 -0.000009 0.000000 -0.000001 0.000000 37 Cd -0.000075 0.000000 0.000009 -0.000001 0.000000 38 Te 0.000000 0.001257 0.000000 0.000000 0.000000 39 Te 0.000009 0.000000 -0.000692 0.000000 0.000000 40 Cd -0.000001 0.000000 0.000000 0.004222 0.000063 41 Te 0.000000 0.000000 0.000000 0.000063 -0.000442 Mulliken atomic spin densities: 1 1 Cd -0.005981 2 C -0.994464 3 Te -0.000004 4 C 0.954081 5 Cd 0.000039 6 C 0.875568 7 Cd 0.000890 8 C -0.800967 9 Cd 0.000650 10 C -0.062844 11 Te 0.001109 12 C 0.952580 13 Te -0.002267 14 S 0.060541 15 Te -0.006312 16 C -0.072263 17 Te 0.000014 18 O 0.044031 19 Te -0.000146 20 O 0.008812 21 Cd -0.000711 22 H 0.085508 23 Cd 0.002624 24 H -0.048453 25 H 0.067460 26 Te -0.000190 27 Te 0.000207 28 H -0.071400 29 Te 0.000546 30 Te 0.000316 31 H 0.002163 32 Cd 0.001790 33 Cd 0.000683 34 Cd -0.000026 35 Cd 0.000193 36 Cd 0.002446 37 Cd 0.000138 38 Te 0.001042 39 Te -0.000548 40 Cd 0.003671 41 Te -0.000527 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 32366.3052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5740 Y= 0.1770 Z= -17.1318 Tot= 17.3250 Quadrupole moment (field-independent basis, Debye-Ang): XX= -570.4866 YY= -569.3977 ZZ= -537.1526 XY= -3.2662 XZ= 19.8450 YZ= -4.9174 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4743 YY= -10.3854 ZZ= 21.8597 XY= -3.2662 XZ= 19.8450 YZ= -4.9174 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -415.0390 YYY= 15.5605 ZZZ= -1147.3823 XYY= -114.7851 XXY= -1.9247 XXZ= -387.9925 XZZ= -100.6854 YZZ= -38.5427 YYZ= -387.7257 XYZ= -41.5494 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31373.5177 YYYY= -27484.4959 ZZZZ= -29449.3124 XXXY= 560.5039 XXXZ= -1517.6125 YYYX= -299.0908 YYYZ= -1109.0646 ZZZX= -3156.9670 ZZZY= 239.2013 XXYY= -9581.2343 XXZZ= -9416.3971 YYZZ= -8598.0732 XXYZ= 695.8683 YYXZ= 99.1252 ZZXY= -664.9591 N-N= 4.087120741842D+03 E-N=-1.649280297413D+04 KE= 1.471304723094D+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 C(13) -0.17304 -194.53220 -69.41393 -64.88896 3 Te(125 0.00000 0.00001 0.00000 0.00000 4 C(13) 0.16354 183.85413 65.60372 61.32714 5 Cd(111 0.00000 0.00000 0.00000 0.00000 6 C(13) 0.10504 118.07986 42.13383 39.38720 7 Cd(111 0.00000 0.00000 0.00000 0.00000 8 C(13) -0.10511 -118.16288 -42.16345 -39.41489 9 Cd(111 0.00000 0.00000 0.00000 0.00000 10 C(13) -0.01666 -18.73203 -6.68405 -6.24833 11 Te(125 0.00000 -0.00009 -0.00003 -0.00003 12 C(13) 0.17707 199.05823 71.02892 66.39868 13 Te(125 0.00000 -0.00010 -0.00004 -0.00003 14 S(33) 0.00000 0.00003 0.00001 0.00001 15 Te(125 0.00000 0.00002 0.00001 0.00001 16 C(13) -0.03448 -38.76165 -13.83112 -12.92950 17 Te(125 0.00000 -0.00001 0.00000 0.00000 18 O(17) 0.02668 -16.17293 -5.77090 -5.39471 19 Te(125 0.00000 0.00000 0.00000 0.00000 20 O(17) 0.02166 -13.12723 -4.68412 -4.37877 21 Cd(111 0.00000 0.00000 0.00000 0.00000 22 H(1) 0.03182 142.23208 50.75194 47.44352 23 Cd(111 0.00000 0.00000 0.00000 0.00000 24 H(1) -0.01437 -64.24852 -22.92547 -21.43100 25 H(1) 0.02451 109.54745 39.08925 36.54110 26 Te(125 0.00000 -0.00001 0.00000 0.00000 27 Te(125 0.00000 -0.00001 0.00000 0.00000 28 H(1) -0.02579 -115.26820 -41.13056 -38.44933 29 Te(125 0.00000 0.00000 0.00000 0.00000 30 Te(125 0.00000 -0.00001 0.00000 0.00000 31 H(1) 0.00127 5.69380 2.03169 1.89925 32 Cd(111 0.00000 0.00000 0.00000 0.00000 33 Cd(111 0.00000 0.00000 0.00000 0.00000 34 Cd(111 0.00000 0.00000 0.00000 0.00000 35 Cd(111 0.00000 0.00000 0.00000 0.00000 36 Cd(111 0.00000 0.00000 0.00000 0.00000 37 Cd(111 0.00000 0.00000 0.00000 0.00000 38 Te(125 0.00000 -0.00001 0.00000 0.00000 39 Te(125 0.00000 0.00000 0.00000 0.00000 40 Cd(111 0.00000 0.00000 0.00000 0.00000 41 Te(125 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001220 0.000387 0.000834 2 Atom 0.089104 -0.570554 0.481450 3 Atom -0.000155 -0.000232 0.000387 4 Atom -0.332252 -0.562994 0.895246 5 Atom -0.000150 -0.000108 0.000258 6 Atom 0.928973 -0.438247 -0.490726 7 Atom -0.000086 -0.000238 0.000324 8 Atom 0.032877 -0.507136 0.474260 9 Atom -0.000053 -0.000091 0.000144 10 Atom 0.039544 0.008572 -0.048115 11 Atom 0.000052 0.000341 -0.000393 12 Atom 0.893976 -0.466177 -0.427800 13 Atom -0.000823 -0.000679 0.001502 14 Atom 0.000116 0.001729 -0.001845 15 Atom -0.000470 -0.000460 0.000930 16 Atom 0.001903 -0.007727 0.005824 17 Atom -0.000145 -0.000131 0.000276 18 Atom 0.116737 -0.055958 -0.060778 19 Atom -0.000083 -0.000022 0.000104 20 Atom 0.064692 -0.030402 -0.034291 21 Atom -0.000150 0.000122 0.000028 22 Atom -0.016805 -0.004839 0.021644 23 Atom -0.000326 -0.000334 0.000660 24 Atom -0.004754 0.032473 -0.027719 25 Atom -0.027468 -0.003051 0.030519 26 Atom -0.000036 -0.000008 0.000044 27 Atom -0.000157 -0.000091 0.000248 28 Atom -0.000845 0.017557 -0.016712 29 Atom -0.000029 -0.000028 0.000057 30 Atom 0.000125 -0.000087 -0.000038 31 Atom 0.001835 0.000694 -0.002530 32 Atom -0.000453 -0.000370 0.000823 33 Atom 0.000087 -0.000182 0.000094 34 Atom 0.000276 -0.000343 0.000067 35 Atom -0.000111 -0.000013 0.000124 36 Atom -0.000130 -0.000136 0.000266 37 Atom -0.000061 -0.000011 0.000071 38 Atom -0.000200 -0.000433 0.000634 39 Atom -0.000244 0.000178 0.000066 40 Atom 0.000040 -0.000085 0.000045 41 Atom 0.000312 -0.000163 -0.000150 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000402 0.001005 -0.000994 2 Atom 0.692162 0.006731 0.024696 3 Atom -0.000067 0.000230 -0.000104 4 Atom -0.052926 -0.566942 0.218173 5 Atom -0.000022 0.000051 -0.000157 6 Atom 0.351542 0.073819 0.041314 7 Atom 0.000025 0.000182 0.000096 8 Atom 0.608311 0.011016 0.023997 9 Atom -0.000047 0.000223 -0.000071 10 Atom 0.009971 0.052635 0.044482 11 Atom 0.000193 -0.000856 -0.001383 12 Atom 0.326792 0.193946 0.047385 13 Atom 0.000611 0.001213 0.001563 14 Atom 0.002522 -0.014616 -0.025857 15 Atom -0.000020 0.001073 -0.000416 16 Atom -0.024046 0.001330 -0.008548 17 Atom 0.000046 -0.000041 -0.000109 18 Atom -0.054885 0.113346 -0.047100 19 Atom -0.000007 0.000040 -0.000134 20 Atom -0.004918 0.016607 -0.007643 21 Atom 0.000016 -0.000042 -0.000308 22 Atom -0.003681 0.048705 0.030739 23 Atom 0.000072 -0.000219 -0.000292 24 Atom -0.012893 -0.011239 0.057804 25 Atom -0.009195 0.038860 0.018334 26 Atom 0.000039 0.000121 0.000157 27 Atom 0.000019 0.000025 0.000190 28 Atom -0.013289 -0.011179 0.062782 29 Atom -0.000119 0.000148 -0.000123 30 Atom -0.000076 0.000162 -0.000009 31 Atom -0.005242 0.001409 -0.001919 32 Atom -0.000029 -0.000045 0.000532 33 Atom 0.000281 0.000477 0.000286 34 Atom 0.000030 0.000332 -0.000024 35 Atom -0.000265 0.000326 -0.000224 36 Atom -0.000001 -0.000042 0.000044 37 Atom -0.000048 0.000069 -0.000111 38 Atom -0.000167 -0.000466 0.000294 39 Atom -0.000037 0.000092 -0.000226 40 Atom 0.000044 0.000172 0.000065 41 Atom 0.000263 0.000141 0.000031 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0016 0.185 0.066 0.062 0.9257 -0.0018 -0.3782 1 Cd(111 Bbb -0.0003 0.039 0.014 0.013 0.2135 0.8280 0.5185 Bcc 0.0020 -0.224 -0.080 -0.075 0.3122 -0.5608 0.7669 Baa -1.0077 -135.218 -48.249 -45.104 -0.5336 0.8456 -0.0116 2 C(13) Bbb 0.4747 63.701 22.730 21.248 -0.2978 -0.1750 0.9384 Bcc 0.5329 71.517 25.519 23.855 0.7916 0.5042 0.3452 Baa -0.0003 0.046 0.017 0.015 0.6271 0.7729 -0.0967 3 Te(125 Bbb -0.0002 0.037 0.013 0.012 0.6982 -0.6127 -0.3704 Bcc 0.0005 -0.083 -0.030 -0.028 0.3455 -0.1647 0.9238 Baa -0.6084 -81.646 -29.133 -27.234 -0.4083 0.8689 -0.2800 4 C(13) Bbb -0.5376 -72.136 -25.740 -24.062 0.8392 0.4779 0.2593 Bcc 1.1460 153.782 54.873 51.296 -0.3591 0.1291 0.9243 Baa -0.0002 0.019 0.007 0.006 0.2767 0.9117 0.3037 5 Cd(111 Bbb -0.0002 0.018 0.006 0.006 0.9539 -0.2223 -0.2016 Bcc 0.0003 -0.037 -0.013 -0.012 0.1163 -0.3454 0.9312 Baa -0.5360 -71.927 -25.665 -23.992 -0.1808 0.8553 -0.4857 6 C(13) Bbb -0.4825 -64.741 -23.101 -21.595 -0.1606 0.4615 0.8725 Bcc 1.0185 136.668 48.767 45.588 0.9703 0.2357 0.0539 Baa -0.0003 0.029 0.010 0.010 0.0464 0.9828 -0.1786 7 Cd(111 Bbb -0.0002 0.017 0.006 0.006 0.9363 -0.1051 -0.3350 Bcc 0.0004 -0.046 -0.017 -0.015 0.3480 0.1517 0.9251 Baa -0.9028 -121.149 -43.229 -40.411 -0.5449 0.8384 -0.0103 8 C(13) Bbb 0.4194 56.275 20.080 18.771 0.7791 0.5018 -0.3757 Bcc 0.4835 64.875 23.149 21.640 0.3099 0.2127 0.9267 Baa -0.0002 0.023 0.008 0.008 0.8380 0.0062 -0.5457 9 Cd(111 Bbb -0.0001 0.012 0.004 0.004 0.1083 0.9781 0.1775 Bcc 0.0003 -0.035 -0.012 -0.012 0.5348 -0.2078 0.8190 Baa -0.0871 -11.692 -4.172 -3.900 -0.3317 -0.3690 0.8682 10 C(13) Bbb 0.0099 1.333 0.476 0.445 -0.5394 0.8292 0.1463 Bcc 0.0772 10.359 3.696 3.455 0.7740 0.4198 0.4741 Baa -0.0017 0.281 0.100 0.094 0.3369 0.5133 0.7893 11 Te(125 Bbb 0.0000 0.007 0.003 0.002 0.8529 -0.5215 -0.0250 Bcc 0.0017 -0.288 -0.103 -0.096 0.3988 0.6816 -0.6135 Baa -0.5407 -72.561 -25.892 -24.204 -0.2173 0.9754 -0.0361 12 C(13) Bbb -0.4557 -61.146 -21.819 -20.396 -0.1434 0.0047 0.9897 Bcc 0.9964 133.707 47.710 44.600 0.9655 0.2202 0.1388 Baa -0.0015 0.254 0.091 0.085 0.1013 0.8648 -0.4918 13 Te(125 Bbb -0.0013 0.225 0.080 0.075 0.9316 -0.2559 -0.2581 Bcc 0.0028 -0.479 -0.171 -0.160 0.3490 0.4320 0.8316 Baa -0.0290 -1.189 -0.424 -0.397 0.3189 0.5947 0.7379 14 S(33) Bbb -0.0017 -0.068 -0.024 -0.023 0.8703 -0.4921 0.0205 Bcc 0.0307 1.257 0.448 0.419 -0.3753 -0.6357 0.6746 Baa -0.0011 0.188 0.067 0.063 0.8205 -0.2911 -0.4919 15 Te(125 Bbb -0.0005 0.080 0.029 0.027 0.3429 0.9392 0.0162 Bcc 0.0016 -0.268 -0.096 -0.089 0.4573 -0.1820 0.8705 Baa -0.0284 -3.815 -1.361 -1.273 0.6076 0.7759 0.1700 16 C(13) Bbb 0.0044 0.597 0.213 0.199 -0.3740 0.0906 0.9230 Bcc 0.0240 3.218 1.148 1.074 0.7007 -0.6244 0.3452 Baa -0.0002 0.032 0.011 0.011 -0.6670 0.7364 0.1133 17 Te(125 Bbb -0.0001 0.020 0.007 0.007 0.7366 0.6290 0.2484 Bcc 0.0003 -0.052 -0.019 -0.017 -0.1116 -0.2492 0.9620 Baa -0.1227 8.877 3.167 2.961 -0.3369 0.3421 0.8772 18 O(17) Bbb -0.0691 5.001 1.784 1.668 0.3885 0.8992 -0.2015 Bcc 0.1918 -13.878 -4.952 -4.629 0.8577 -0.2729 0.4358 Baa -0.0001 0.020 0.007 0.007 -0.4896 0.7027 0.5163 19 Te(125 Bbb -0.0001 0.013 0.005 0.004 0.8616 0.4808 0.1627 Bcc 0.0002 -0.033 -0.012 -0.011 0.1339 -0.5245 0.8408 Baa -0.0413 2.989 1.067 0.997 -0.1061 0.5380 0.8363 20 O(17) Bbb -0.0265 1.915 0.683 0.639 0.1406 0.8407 -0.5230 Bcc 0.0678 -4.905 -1.750 -1.636 0.9844 -0.0621 0.1648 Baa -0.0002 0.027 0.010 0.009 0.2316 0.6232 0.7470 21 Cd(111 Bbb -0.0001 0.017 0.006 0.006 0.9701 -0.2054 -0.1294 Bcc 0.0004 -0.044 -0.016 -0.015 0.0728 0.7546 -0.6521 Baa -0.0584 -31.171 -11.122 -10.397 0.7162 0.3836 -0.5830 22 H(1) Bbb -0.0048 -2.571 -0.917 -0.858 -0.5091 0.8586 -0.0604 Bcc 0.0632 33.742 12.040 11.255 0.4774 0.3400 0.8102 Baa -0.0004 0.047 0.017 0.016 -0.2523 0.9456 0.2055 23 Cd(111 Bbb -0.0004 0.042 0.015 0.014 0.9461 0.1966 0.2573 Bcc 0.0008 -0.089 -0.032 -0.030 -0.2029 -0.2593 0.9442 Baa -0.0629 -33.584 -11.984 -11.203 0.0521 -0.5123 0.8572 24 H(1) Bbb -0.0083 -4.450 -1.588 -1.484 0.9749 0.2122 0.0676 Bcc 0.0713 38.034 13.572 12.687 -0.2165 0.8322 0.5105 Baa -0.0526 -28.055 -10.011 -9.358 0.8278 0.3234 -0.4584 25 H(1) Bbb -0.0003 -0.137 -0.049 -0.046 -0.3898 0.9192 -0.0554 Bcc 0.0528 28.192 10.060 9.404 0.4035 0.2246 0.8870 Baa -0.0002 0.028 0.010 0.009 -0.4680 -0.5602 0.6835 26 Te(125 Bbb -0.0001 0.011 0.004 0.004 0.7821 -0.6227 0.0252 Bcc 0.0002 -0.039 -0.014 -0.013 0.4115 0.5463 0.7295 Baa -0.0002 0.030 0.011 0.010 -0.3316 0.8686 -0.3682 27 Te(125 Bbb -0.0002 0.027 0.009 0.009 0.9414 0.2793 -0.1890 Bcc 0.0003 -0.057 -0.020 -0.019 0.0613 0.4093 0.9104 Baa -0.0647 -34.503 -12.312 -11.509 0.0133 -0.6055 0.7958 28 H(1) Bbb -0.0051 -2.719 -0.970 -0.907 0.9710 0.1977 0.1342 Bcc 0.0698 37.222 13.282 12.416 -0.2386 0.7709 0.5905 Baa -0.0002 0.026 0.009 0.009 0.8185 0.4985 -0.2855 29 Te(125 Bbb -0.0001 0.019 0.007 0.006 -0.1943 0.7079 0.6790 Bcc 0.0003 -0.045 -0.016 -0.015 0.5406 -0.5003 0.6763 Baa -0.0002 0.026 0.009 0.009 -0.5304 -0.4953 0.6880 30 Te(125 Bbb -0.0001 0.014 0.005 0.005 -0.1035 0.8433 0.5273 Bcc 0.0002 -0.041 -0.015 -0.014 0.8414 -0.2085 0.4986 Baa -0.0042 -2.247 -0.802 -0.749 0.5530 0.7405 0.3819 31 H(1) Bbb -0.0029 -1.543 -0.551 -0.515 -0.4252 -0.1433 0.8937 Bcc 0.0071 3.790 1.352 1.264 0.7165 -0.6566 0.2356 Baa -0.0006 0.065 0.023 0.022 0.0938 0.9314 -0.3516 32 Cd(111 Bbb -0.0005 0.052 0.018 0.017 0.9950 -0.0752 0.0664 Bcc 0.0010 -0.117 -0.042 -0.039 -0.0355 0.3560 0.9338 Baa -0.0004 0.044 0.016 0.015 -0.6921 -0.0550 0.7197 33 Cd(111 Bbb -0.0004 0.040 0.014 0.013 -0.3226 0.9155 -0.2403 Bcc 0.0007 -0.084 -0.030 -0.028 0.6457 0.3985 0.6514 Baa -0.0004 0.040 0.014 0.013 -0.1323 0.9782 0.1603 34 Cd(111 Bbb -0.0002 0.019 0.007 0.006 -0.5759 -0.2074 0.7907 Bcc 0.0005 -0.059 -0.021 -0.020 0.8067 0.0123 0.5908 Baa -0.0004 0.043 0.015 0.014 0.8436 0.3806 -0.3787 35 Cd(111 Bbb -0.0002 0.020 0.007 0.007 -0.0607 0.7684 0.6370 Bcc 0.0006 -0.063 -0.022 -0.021 0.5335 -0.5145 0.6714 Baa -0.0001 0.016 0.006 0.005 -0.3842 0.9130 -0.1372 36 Cd(111 Bbb -0.0001 0.015 0.005 0.005 0.9174 0.3942 0.0540 Bcc 0.0003 -0.031 -0.011 -0.010 -0.1034 0.1051 0.9891 Baa -0.0001 0.010 0.004 0.003 0.9360 0.0877 -0.3410 37 Cd(111 Bbb -0.0001 0.010 0.004 0.003 0.1157 0.8380 0.5333 Bcc 0.0002 -0.020 -0.007 -0.007 0.3325 -0.5386 0.7741 Baa -0.0005 0.089 0.032 0.030 0.3290 0.9384 -0.1059 38 Te(125 Bbb -0.0004 0.068 0.024 0.023 0.8547 -0.2482 0.4560 Bcc 0.0009 -0.157 -0.056 -0.052 -0.4016 0.2405 0.8837 Baa -0.0003 0.046 0.016 0.015 0.9478 -0.0769 -0.3096 39 Te(125 Bbb -0.0001 0.016 0.006 0.005 0.2864 0.6324 0.7197 Bcc 0.0004 -0.062 -0.022 -0.021 -0.1404 0.7708 -0.6214 Baa -0.0001 0.015 0.005 0.005 -0.5874 -0.4002 0.7034 40 Cd(111 Bbb -0.0001 0.011 0.004 0.004 -0.4449 0.8858 0.1324 Bcc 0.0002 -0.026 -0.009 -0.009 0.6760 0.2352 0.6983 Baa -0.0003 0.049 0.017 0.016 -0.4381 0.8611 0.2579 41 Te(125 Bbb -0.0002 0.030 0.011 0.010 -0.0942 -0.3293 0.9395 Bcc 0.0005 -0.078 -0.028 -0.026 0.8940 0.3873 0.2254 --------------------------------------------------------------------------------- 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 16381 LenP2D= 44487. 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 -0.007472827 0.027520795 0.025983969 2 6 0.067396943 0.024160200 0.006779134 3 52 0.002408082 0.005325774 0.025205190 4 6 -0.011964405 -0.019474108 0.006094765 5 48 -0.013390043 0.002577694 0.002722287 6 6 0.010407208 0.059058306 0.025380612 7 48 0.007728656 -0.015106498 0.003335660 8 6 -0.063039982 -0.019604132 -0.024043229 9 48 0.004774899 0.012896324 -0.002043051 10 6 0.016378216 0.024941688 -0.012285048 11 52 0.027635454 0.004512698 0.001888238 12 6 -0.003783499 -0.066222966 -0.016356538 13 52 -0.008004503 0.012733684 -0.004678778 14 16 0.016032280 -0.003552304 -0.084222497 15 52 -0.017131156 -0.024507729 0.013139673 16 6 -0.008107106 -0.011817917 -0.013773969 17 52 0.031814260 0.007396344 0.019821654 18 8 0.005353526 0.010654760 0.019498711 19 52 0.032285543 -0.003883343 0.020511838 20 8 -0.018654568 -0.036722543 0.030705378 21 48 -0.006463610 -0.012713635 -0.020165001 22 1 -0.013766240 0.008907591 -0.005013194 23 48 -0.004244657 0.006668267 -0.021358758 24 1 0.004999009 -0.010157778 -0.006322031 25 1 0.010997612 -0.008617367 0.011017793 26 52 -0.016216807 0.027383182 0.019807337 27 52 -0.007187043 0.033108214 0.019682480 28 1 -0.011681252 0.006654285 0.011816147 29 52 -0.005118040 -0.024737668 0.029464378 30 52 -0.013671634 -0.018894914 0.029968721 31 1 0.001752798 0.014204953 -0.022201769 32 48 0.004360492 -0.002022258 -0.022153054 33 48 -0.008007200 -0.008783472 -0.019698569 34 48 -0.011522524 0.001854500 -0.020189824 35 48 0.005654849 -0.004813160 -0.023036961 36 48 -0.000557315 -0.000070964 -0.002816235 37 48 -0.001110627 -0.000220428 -0.004092466 38 52 0.002804103 0.002620956 -0.000314807 39 52 0.002243698 -0.002117532 0.002093002 40 48 -0.000967563 0.000422507 -0.001884701 41 52 -0.002965029 0.000437990 0.001733513 ------------------------------------------------------------------- Cartesian Forces: Max 0.084222497 RMS 0.020258428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075709729 RMS 0.009497917 Search for a local minimum. Step number 1 out of a maximum of 100 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 0.00238 0.00240 0.00240 0.00248 Eigenvalues --- 0.00249 0.00251 0.00313 0.00590 0.00634 Eigenvalues --- 0.01295 0.01349 0.01503 0.01555 0.01596 Eigenvalues --- 0.01695 0.01863 0.01904 0.02043 0.02206 Eigenvalues --- 0.02272 0.02571 0.02622 0.02689 0.02710 Eigenvalues --- 0.03053 0.03197 0.03268 0.03310 0.03559 Eigenvalues --- 0.04396 0.04478 0.04539 0.04698 0.05085 Eigenvalues --- 0.05569 0.05628 0.06259 0.06411 0.06436 Eigenvalues --- 0.06625 0.06677 0.06725 0.06804 0.06849 Eigenvalues --- 0.06921 0.06969 0.07018 0.07098 0.07161 Eigenvalues --- 0.07294 0.07330 0.07385 0.07451 0.07516 Eigenvalues --- 0.07643 0.07684 0.07787 0.07879 0.08087 Eigenvalues --- 0.08123 0.08143 0.08228 0.08249 0.08397 Eigenvalues --- 0.08634 0.08815 0.08901 0.09165 0.09278 Eigenvalues --- 0.10048 0.10273 0.10711 0.11079 0.11230 Eigenvalues --- 0.11694 0.11708 0.12432 0.12575 0.12728 Eigenvalues --- 0.13034 0.13517 0.14357 0.14871 0.14991 Eigenvalues --- 0.15244 0.15894 0.15959 0.15972 0.16000 Eigenvalues --- 0.16002 0.16025 0.16712 0.17984 0.22936 Eigenvalues --- 0.23902 0.23969 0.24703 0.24919 0.25000 Eigenvalues --- 0.25000 0.25000 0.25887 0.27395 0.27755 Eigenvalues --- 0.27790 0.28521 0.28524 0.28525 0.28525 Eigenvalues --- 0.37230 0.37231 0.37231 0.37234 0.40990 Eigenvalues --- 0.55470 0.80203 RFO step: Lambda=-1.26509907D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.05155384 RMS(Int)= 0.00043488 Iteration 2 RMS(Cart)= 0.00086751 RMS(Int)= 0.00006773 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00006773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.51326 0.02639 0.00000 0.07062 0.07065 5.58391 R2 5.33863 0.02479 0.00000 0.05791 0.05796 5.39659 R3 5.35379 0.01415 0.00000 0.03169 0.03171 5.38550 R4 4.57317 0.07571 0.00000 0.14050 0.14050 4.71367 R5 5.33238 0.02902 0.00000 0.06767 0.06772 5.40010 R6 2.90913 -0.03320 0.00000 -0.03610 -0.03615 2.87298 R7 2.91009 -0.02820 0.00000 -0.02980 -0.02985 2.88025 R8 2.02199 0.01301 0.00000 0.01178 0.01178 2.03377 R9 5.39280 0.00985 0.00000 0.02407 0.02402 5.41682 R10 5.39810 0.00766 0.00000 0.02093 0.02092 5.41902 R11 5.39799 0.01025 0.00000 0.02476 0.02472 5.42271 R12 2.90896 -0.02699 0.00000 -0.02999 -0.02993 2.87903 R13 2.91004 -0.02973 0.00000 -0.03262 -0.03262 2.87742 R14 5.17881 0.01722 0.00000 0.03854 0.03854 5.21735 R15 5.14946 0.01771 0.00000 0.04001 0.04002 5.18948 R16 2.91000 -0.03204 0.00000 -0.03630 -0.03625 2.87374 R17 2.02200 0.01230 0.00000 0.01114 0.01114 2.03315 R18 5.14006 0.01663 0.00000 0.03768 0.03770 5.17776 R19 5.12597 0.01794 0.00000 0.04042 0.04043 5.16640 R20 2.91123 -0.03313 0.00000 -0.03669 -0.03665 2.87458 R21 2.02196 0.01197 0.00000 0.01084 0.01084 2.03280 R22 5.14999 0.01796 0.00000 0.04044 0.04045 5.19043 R23 5.18821 0.01695 0.00000 0.03790 0.03790 5.22612 R24 2.91132 -0.03675 0.00000 -0.03997 -0.04003 2.87129 R25 3.36377 -0.02621 0.00000 -0.02931 -0.02931 3.33446 R26 5.33514 0.01167 0.00000 0.02546 0.02544 5.36058 R27 5.29248 0.00933 0.00000 0.02100 0.02099 5.31347 R28 2.02199 0.01211 0.00000 0.01097 0.01097 2.03296 R29 5.35267 0.01270 0.00000 0.02747 0.02744 5.38011 R30 5.35652 0.01314 0.00000 0.02842 0.02839 5.38490 R31 5.27142 0.00983 0.00000 0.02240 0.02240 5.29382 R32 5.33250 0.01078 0.00000 0.02343 0.02341 5.35591 R33 2.37806 -0.02218 0.00000 -0.01079 -0.01079 2.36727 R34 2.70231 -0.02675 0.00000 -0.02253 -0.02253 2.67978 R35 5.21659 0.02351 0.00000 0.05262 0.05261 5.26919 R36 5.11638 0.00867 0.00000 0.01959 0.01963 5.13601 R37 5.22444 0.02481 0.00000 0.05378 0.05377 5.27821 R38 5.13895 0.00851 0.00000 0.01993 0.01997 5.15891 R39 1.81417 0.02493 0.00000 0.01653 0.01653 1.83070 R40 5.28037 0.00445 0.00000 0.00970 0.00967 5.29004 R41 6.65594 0.00862 0.00000 0.02353 0.02348 6.67941 R42 5.27815 0.00122 0.00000 0.00310 0.00310 5.28124 R43 5.24249 0.02448 0.00000 0.05363 0.05362 5.29611 R44 5.11974 0.00880 0.00000 0.01974 0.01978 5.13951 R45 5.23204 0.02474 0.00000 0.05439 0.05437 5.28641 R46 5.12448 0.00846 0.00000 0.01893 0.01897 5.14345 R47 5.22342 0.02480 0.00000 0.05394 0.05393 5.27735 R48 5.13845 0.00818 0.00000 0.01926 0.01929 5.15774 R49 5.20984 0.02361 0.00000 0.05269 0.05268 5.26253 R50 5.10900 0.00944 0.00000 0.02129 0.02132 5.13032 R51 5.25052 0.00328 0.00000 0.00756 0.00756 5.25807 R52 6.54203 0.00958 0.00000 0.02668 0.02663 6.56866 R53 5.25916 0.00232 0.00000 0.00509 0.00509 5.26425 R54 5.26910 0.00130 0.00000 0.00341 0.00341 5.27251 R55 5.27561 0.00492 0.00000 0.01086 0.01084 5.28645 A1 1.65174 -0.00229 0.00000 -0.00694 -0.00693 1.64482 A2 1.70367 -0.00095 0.00000 -0.00362 -0.00363 1.70005 A3 2.66311 0.01053 0.00000 0.02053 0.02059 2.68371 A4 1.64137 -0.00236 0.00000 -0.00716 -0.00713 1.63425 A5 1.99857 -0.00058 0.00000 0.00069 0.00066 1.99923 A6 1.36524 0.00517 0.00000 0.01210 0.01216 1.37740 A7 2.25923 0.00310 0.00000 0.00443 0.00430 2.26353 A8 1.91075 -0.00950 0.00000 -0.01679 -0.01684 1.89391 A9 1.98027 -0.00067 0.00000 0.00071 0.00069 1.98096 A10 1.25205 0.00743 0.00000 0.01598 0.01609 1.26814 A11 1.87787 0.00888 0.00000 0.02228 0.02186 1.89972 A12 2.20145 -0.00293 0.00000 -0.00899 -0.00885 2.19260 A13 2.20148 -0.00642 0.00000 -0.01442 -0.01427 2.18721 A14 1.83882 -0.00035 0.00000 -0.00038 -0.00036 1.83846 A15 1.80869 -0.00067 0.00000 -0.00173 -0.00172 1.80697 A16 1.84169 -0.00031 0.00000 -0.00032 -0.00032 1.84137 A17 1.97727 -0.00034 0.00000 -0.00047 -0.00047 1.97679 A18 2.02412 0.00169 0.00000 0.00258 0.00256 2.02668 A19 1.94991 -0.00032 0.00000 -0.00024 -0.00024 1.94967 A20 1.87648 0.00275 0.00000 0.00991 0.00951 1.88599 A21 2.20239 -0.00315 0.00000 -0.00738 -0.00724 2.19515 A22 2.20223 0.00002 0.00000 -0.00353 -0.00340 2.19882 A23 2.09697 0.00275 0.00000 0.00417 0.00414 2.10111 A24 2.05104 0.00096 0.00000 0.00167 0.00165 2.05269 A25 2.09175 -0.00363 0.00000 -0.00546 -0.00542 2.08633 A26 1.87781 0.00413 0.00000 0.01166 0.01141 1.88922 A27 2.20145 -0.00157 0.00000 -0.00523 -0.00516 2.19629 A28 2.20154 -0.00296 0.00000 -0.00736 -0.00728 2.19426 A29 2.12269 0.00243 0.00000 0.00385 0.00383 2.12652 A30 2.10642 0.00244 0.00000 0.00393 0.00391 2.11033 A31 2.01707 -0.00503 0.00000 -0.00804 -0.00800 2.00907 A32 1.87937 0.00597 0.00000 0.01519 0.01501 1.89439 A33 2.20079 0.00157 0.00000 -0.00029 -0.00020 2.20059 A34 2.20068 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D185 -2.23512 0.00202 0.00000 0.00174 0.00178 -2.23334 D186 0.62482 0.00061 0.00000 -0.00219 -0.00214 0.62267 D187 -0.89617 0.00183 0.00000 0.00540 0.00539 -0.89078 D188 0.59103 -0.00007 0.00000 0.00200 0.00205 0.59308 D189 0.37426 0.00385 0.00000 0.00725 0.00720 0.38145 D190 -1.55899 0.00300 0.00000 0.00473 0.00471 -1.55428 D191 -2.52078 0.00257 0.00000 0.00613 0.00612 -2.51466 D192 2.23316 -0.00060 0.00000 0.00061 0.00056 2.23372 D193 0.29991 -0.00145 0.00000 -0.00191 -0.00192 0.29798 D194 -0.66188 -0.00188 0.00000 -0.00050 -0.00052 -0.66239 D195 0.91070 -0.00271 0.00000 -0.00622 -0.00620 0.90450 D196 -0.60792 -0.00032 0.00000 -0.00174 -0.00178 -0.60970 D197 -0.04152 -0.00099 0.00000 -0.00173 -0.00171 -0.04323 D198 2.07332 -0.00292 0.00000 -0.00463 -0.00462 2.06870 D199 -2.16005 0.00071 0.00000 0.00029 0.00031 -2.15974 D200 -0.04522 -0.00122 0.00000 -0.00260 -0.00260 -0.04781 D201 1.43631 -0.00267 0.00000 -0.00368 -0.00372 1.43258 D202 -1.41311 0.00014 0.00000 0.00257 0.00256 -1.41055 Item Value Threshold Converged? Maximum Force 0.075710 0.000450 NO RMS Force 0.009498 0.000300 NO Maximum Displacement 0.199530 0.001800 NO RMS Displacement 0.051420 0.001200 NO Predicted change in Energy=-5.140185D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.368036 -0.367544 2.194946 2 6 0 -0.280952 0.045226 -3.243204 3 52 0 0.721444 0.070459 5.095734 4 6 0 0.907885 -0.252717 -4.142790 5 48 0 3.555483 0.213560 5.501116 6 6 0 1.660273 -1.439289 -3.553668 7 48 0 -0.617143 2.562500 5.566026 8 6 0 2.185470 -1.037624 -2.184208 9 48 0 -0.628443 -2.116784 6.371759 10 6 0 0.999310 -0.742240 -1.278834 11 52 0 3.159498 -0.203951 1.615031 12 6 0 0.232199 0.432853 -1.861362 13 52 0 -1.097984 2.012512 1.640005 14 16 0 0.503281 -1.720219 0.103573 15 52 0 -1.288477 -2.667334 2.559447 16 6 0 1.335558 0.566230 -5.353137 17 52 0 4.915712 2.570352 5.034318 18 8 0 0.929887 0.281516 -6.503633 19 52 0 4.945677 -2.151896 5.616656 20 8 0 2.207827 1.665381 -5.148313 21 48 0 3.889152 -2.533786 3.059437 22 1 0 -1.315964 -0.081582 -3.509535 23 48 0 3.895425 2.379317 2.446397 24 1 0 1.734272 -2.418937 -3.992259 25 1 0 3.219159 -0.914058 -1.913329 26 52 0 -3.341730 2.715948 5.811854 27 52 0 0.641229 4.943507 5.095117 28 1 0 0.141871 1.404519 -1.408546 29 52 0 0.679637 -4.527901 6.511700 30 52 0 -3.366763 -2.058605 6.754432 31 1 0 2.053345 2.335591 -5.830556 32 48 0 0.758718 4.008488 2.461174 33 48 0 -3.423020 1.610626 3.237732 34 48 0 -3.529457 -1.781707 3.988202 35 48 0 0.707176 -4.305816 3.728029 36 48 0 3.233284 4.552082 5.827381 37 48 0 3.296319 -3.879652 6.938497 38 52 0 3.033374 4.588246 0.967233 39 52 0 2.981755 -5.067312 2.288499 40 48 0 -4.013016 0.525732 7.277858 41 52 0 -5.424307 -0.234693 2.646226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.492270 0.000000 3 Te 2.954879 8.399006 0.000000 4 C 6.361723 1.520315 9.246054 0.000000 5 Cd 4.629067 9.550377 2.866459 10.011599 0.000000 6 C 5.988746 2.463438 8.830226 1.523518 9.397491 7 Cd 4.573829 9.167999 2.867623 10.223124 4.788793 8 C 4.788430 2.894352 7.507914 2.466647 7.906112 9 Cd 4.636656 9.861163 2.869576 10.788456 4.867624 10 C 3.550500 2.473443 6.432169 2.906929 7.308577 11 Te 2.855753 5.958291 4.258486 6.182608 3.928457 12 C 4.136752 1.524160 6.983686 2.476181 8.080742 13 Te 2.849884 5.327615 4.361645 6.526522 6.308657 14 S 2.494366 3.864289 5.308087 4.510972 6.495299 15 Te 2.857610 6.484122 4.238873 7.454822 6.357430 16 C 7.666915 2.708573 10.478636 1.522668 11.084550 17 Te 6.113478 10.094500 4.883146 10.404408 2.760904 18 O 8.740836 3.486024 11.603159 2.420633 12.288709 19 Te 5.987220 10.518655 4.801496 10.731143 2.746156 20 O 7.838435 3.528224 10.473472 2.525871 10.832096 21 Cd 4.223530 7.985258 4.578533 8.121780 3.690670 22 H 5.954724 1.076226 8.844478 2.318578 10.247436 23 Cd 4.477828 7.433818 4.735395 7.698726 3.759970 24 H 6.660054 3.270215 9.477052 2.323378 10.018534 25 H 5.030457 3.865174 7.505652 3.278697 7.507238 26 Te 6.029287 9.924474 4.901104 11.223508 7.343708 27 Te 6.057465 9.714482 4.873708 10.602394 5.570467 28 H 4.022004 2.322159 6.664929 3.287750 7.798369 29 Te 6.003335 10.816393 4.811613 11.482484 5.636774 30 Te 6.131666 10.672443 4.898737 11.844125 7.392633 31 H 8.634575 4.170025 11.237820 3.295447 11.626101 32 Cd 4.401496 7.023410 4.738182 7.860818 5.609333 33 Cd 4.401439 7.370590 4.795922 8.757904 7.468213 34 Cd 4.517310 8.135337 4.767317 9.388336 7.514412 35 Cd 4.239735 8.276838 4.585041 8.855377 5.628628 36 Cd 6.753292 10.720873 5.189373 11.309195 4.362687 37 Cd 6.588704 11.483404 5.062522 11.901857 4.345989 38 Te 5.759441 7.025067 6.542166 7.352888 6.321912 39 Te 5.378485 8.208717 6.275848 8.297153 6.207873 40 Cd 6.769605 11.173716 5.232978 12.460034 7.780517 41 Te 5.811415 7.824183 6.622950 9.283734 9.433343 6 7 8 9 10 6 C 0.000000 7 Cd 10.216151 0.000000 8 C 1.520720 8.993423 0.000000 9 Cd 10.208394 4.748161 9.071233 0.000000 10 C 2.469336 7.770864 1.521161 7.941695 0.000000 11 Te 5.521701 6.125898 4.009733 6.374472 3.651113 12 C 2.899691 7.773214 2.466131 8.661733 1.519421 13 Te 6.818881 3.993411 5.891435 6.297702 4.528456 14 S 3.846162 7.031033 2.920555 6.381866 1.764522 15 Te 6.897347 6.069710 6.101355 3.908001 4.865425 16 C 2.713970 11.270592 3.651960 12.187249 4.292446 17 Te 10.021407 5.558350 8.519320 7.382116 8.134332 18 O 3.492410 12.380341 4.687648 13.189236 5.324605 19 Te 9.767114 7.291986 8.349480 5.625142 8.068998 20 O 3.532943 11.116759 4.011565 12.452360 4.714872 21 Cd 7.063921 7.249953 5.712867 5.617297 5.511934 22 H 3.271590 9.478677 3.864007 10.112107 3.282223 23 Cd 7.455094 5.488981 6.003493 7.489244 5.657645 24 H 1.075894 11.031984 2.319624 10.634217 3.273248 25 H 2.323081 9.096396 1.075712 9.213754 2.315132 26 Te 11.401711 2.739955 10.419993 5.570522 9.004529 27 Te 10.797222 2.733943 9.547103 7.286260 8.548870 28 H 3.872252 7.110673 3.277501 8.574737 2.315297 29 Te 10.574157 7.269781 9.490436 2.746660 8.667516 30 Te 11.485275 5.507026 10.572085 2.765541 9.237357 31 H 4.425884 11.707480 4.969094 13.263187 5.594838 32 Cd 8.165133 3.691067 7.005601 7.398368 6.051030 33 Cd 9.014708 3.768284 8.238071 5.614746 6.744801 34 Cd 9.161351 5.462897 8.444686 3.769549 7.023667 35 Cd 7.883431 7.232276 6.915272 3.683076 6.152487 36 Cd 11.241662 4.341950 9.824881 7.725482 9.138861 37 Cd 10.895758 7.661604 9.619504 4.339660 9.090882 38 Te 7.658664 6.211185 6.503917 9.358164 6.131583 39 Te 7.002841 9.050320 6.072690 6.197755 5.946613 40 Cd 12.384243 4.314018 11.419107 4.388535 9.997407 41 Te 9.491101 6.281588 9.049116 6.357844 7.544969 11 12 13 14 15 11 Te 0.000000 12 C 4.589108 0.000000 13 Te 4.799946 4.065006 0.000000 14 S 3.411607 2.927485 4.342574 0.000000 15 Te 5.171525 5.609560 4.773114 3.184139 0.000000 16 C 7.243984 3.664380 7.544394 5.974631 8.941503 17 Te 4.740523 8.605498 6.927993 7.886113 8.488245 18 O 8.433240 4.696845 8.568981 6.916943 9.785513 19 Te 4.795615 9.209699 8.347567 7.093328 6.962534 20 O 7.081166 4.028186 7.558449 6.476888 9.508214 21 Cd 2.836694 6.810911 6.896023 4.567619 5.203428 22 H 6.804845 2.319035 5.563318 4.364554 6.596925 23 Cd 2.811766 5.980362 5.071385 5.813919 7.235628 24 H 6.195089 3.863891 7.705959 4.333519 7.219665 25 H 3.599602 3.277011 6.310999 3.477612 6.587753 26 Te 8.270737 8.767196 4.788898 8.188293 6.616171 27 Te 6.704401 8.300958 4.853184 8.327051 8.250957 28 H 4.564567 1.075796 3.346723 3.490144 5.862666 29 Te 6.987390 9.742558 8.346876 6.998448 4.791188 30 Te 8.511478 9.663942 6.919444 7.702315 4.720987 31 H 7.944156 4.763559 8.114465 7.352971 10.324204 32 Cd 4.921824 5.634421 2.847030 6.200130 6.983357 33 Cd 7.018219 6.383457 2.849568 6.027712 4.828798 34 Cd 7.270721 7.298749 5.081554 5.599742 2.801369 35 Cd 5.225318 7.343152 6.894905 4.456856 2.834226 36 Cd 6.353675 9.224496 6.537845 8.919454 9.123908 37 Cd 6.470610 10.267621 9.060988 7.692880 6.454932 38 Te 4.837427 5.754548 4.914789 6.851570 8.594009 39 Te 4.912986 7.418438 8.196873 4.703166 4.905934 40 Cd 9.167607 10.077490 6.518690 8.769926 6.315234 41 Te 8.645579 7.263609 4.977899 6.618774 4.798996 16 17 18 19 20 16 C 0.000000 17 Te 11.168403 0.000000 18 O 1.252706 12.419737 0.000000 19 Te 11.864127 4.758113 12.998056 0.000000 20 O 1.418076 10.575329 2.320583 11.745296 0.000000 21 Cd 9.322142 5.568321 10.398821 2.793108 9.371607 22 H 3.293796 10.902475 3.760360 11.259738 4.260819 23 Cd 8.406719 2.788336 9.659100 5.628984 7.812638 24 H 3.304873 10.793222 3.774451 10.134874 4.271109 25 H 4.191836 7.955451 5.266978 7.823923 4.259275 26 Te 12.294524 8.295246 13.260632 9.613278 12.329904 27 Te 11.349389 4.889454 12.503938 8.315348 10.868679 28 H 4.205640 8.103038 5.276553 9.223779 4.280430 29 Te 12.928834 8.397153 13.877752 4.964433 13.290900 30 Te 13.251218 9.642895 14.132007 8.390464 13.660873 31 H 1.968194 11.238049 2.436065 12.630985 0.968763 32 Cd 8.558349 5.096068 9.710169 8.089377 8.092859 33 Cd 9.876125 8.583894 10.752140 9.478974 10.101247 34 Cd 10.790820 9.558015 11.585389 8.638102 11.325846 35 Cd 10.324692 8.166998 11.215174 5.115777 10.802620 36 Cd 12.020497 2.717861 13.251312 6.922429 11.395195 37 Cd 13.217213 6.917433 14.269063 2.729980 13.342533 38 Te 7.681553 4.914903 8.876171 8.408541 6.828218 39 Te 9.635422 8.343478 10.493889 4.840792 10.061526 40 Cd 13.716811 9.430595 14.643135 9.496708 13.943006 41 Te 10.503668 10.976669 11.151778 10.956080 11.073147 21 22 23 24 25 21 Cd 0.000000 22 H 8.732579 0.000000 23 Cd 4.951206 8.287805 0.000000 24 H 7.374490 3.873008 8.315654 0.000000 25 H 5.272647 4.879368 5.505530 2.965047 0.000000 26 Te 9.349928 9.940734 7.988494 12.175937 10.765716 27 Te 8.402553 10.154908 4.917375 11.746519 9.490790 28 H 7.036706 2.957690 5.468088 4.881611 3.885912 29 Te 5.118163 11.143488 8.635834 10.765367 9.512630 30 Te 8.156413 10.651921 9.539061 11.901334 10.945977 31 H 10.301116 4.752064 8.479571 5.107513 5.221495 32 Cd 7.277286 7.528768 3.534594 9.160256 7.030043 33 Cd 8.406890 7.268347 7.401131 9.752323 8.776446 34 Cd 7.514253 8.000378 8.649865 9.581266 9.006926 35 Cd 3.702982 8.620881 7.516549 8.013618 7.045495 36 Cd 7.635523 11.372972 4.073131 12.135381 9.476153 37 Cd 4.148483 12.035774 7.727392 11.138003 9.335712 38 Te 7.472150 7.795222 2.794714 8.682444 6.213494 39 Te 2.799369 8.771835 7.504133 6.929503 5.912803 40 Cd 9.465727 11.136013 9.451044 12.989146 11.783687 41 Te 9.601932 7.402386 9.681446 10.004281 9.795947 26 27 28 29 30 26 Te 0.000000 27 Te 4.619490 0.000000 28 H 8.123392 7.421012 0.000000 29 Te 8.314717 9.576833 9.910252 0.000000 30 Te 4.866769 8.236922 9.536139 4.746545 0.000000 31 H 12.837337 11.321026 4.906608 14.188935 14.389873 32 Cd 5.450815 2.797448 4.704879 9.448965 8.500663 33 Cd 2.802579 5.574593 5.859934 8.076644 5.082677 34 Cd 4.856938 7.990519 7.263304 5.623708 2.784810 35 Cd 8.369058 9.350040 7.701422 2.792652 5.550319 36 Cd 6.826598 2.721796 8.474823 9.457034 9.387291 37 Cd 9.425229 9.396578 10.370445 2.729360 6.909902 38 Te 8.223005 4.784140 4.913373 10.926359 10.891926 39 Te 10.629188 10.657000 7.976070 4.840056 8.324695 40 Cd 2.719713 6.778133 9.668970 6.938818 2.714851 41 Te 4.802563 8.342754 7.078879 8.404265 4.943430 31 32 33 34 35 31 H 0.000000 32 Cd 8.557303 0.000000 33 Cd 10.618380 4.882593 0.000000 34 Cd 12.021974 7.365231 3.475984 0.000000 35 Cd 11.716954 8.410424 7.232095 4.938408 0.000000 36 Cd 11.925292 4.213113 7.724302 9.446383 9.447268 37 Cd 14.255629 9.418524 9.433362 7.726372 4.146370 38 Te 7.228060 2.782452 7.463673 9.631891 9.598830 39 Te 11.026512 9.345687 9.301454 7.488664 2.797469 40 Cd 14.557021 7.622302 4.224655 4.047214 7.630554 41 Te 11.592130 7.501242 2.785719 2.790092 7.439048 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.504863 0.000000 38 Te 4.864392 10.364866 0.000000 39 Te 10.252790 4.809571 9.745677 0.000000 40 Cd 8.415715 8.541015 10.294641 10.251959 0.000000 41 Te 10.391672 10.380686 9.879885 9.702787 4.901225 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 0.310349 0.067451 1.644423 2 6 0 2.206437 -1.069828 6.671995 3 52 0 -0.367429 0.140659 -1.230741 4 6 0 3.332803 -0.217974 7.235024 5 48 0 1.716815 1.675646 -2.462135 6 6 0 3.081958 1.227695 6.824876 7 48 0 -0.342344 -2.622689 -1.996601 8 6 0 3.134276 1.307913 5.307175 9 48 0 -3.007711 1.256224 -1.368197 10 6 0 2.006360 0.460135 4.738837 11 52 0 2.768661 1.483601 1.318012 12 6 0 2.237524 -0.984054 5.150568 13 52 0 0.594385 -2.758187 1.883027 14 16 0 0.581647 1.084482 3.905818 15 52 0 -2.254616 1.027736 2.459742 16 6 0 4.556512 -0.737924 7.977120 17 52 0 4.123866 0.491382 -3.114987 18 8 0 4.566140 -0.828059 9.226542 19 52 0 1.558677 4.411340 -2.282295 20 8 0 5.691712 -1.120915 7.218451 21 48 0 1.586274 3.917533 0.466677 22 1 0 1.455702 -1.578867 7.251253 23 48 0 4.286777 -0.140014 -0.403970 24 1 0 2.826983 2.035498 7.488194 25 1 0 3.880549 1.819202 4.725095 26 52 0 -2.456820 -4.285923 -1.476990 27 52 0 2.000222 -3.885273 -2.623267 28 1 0 2.470258 -1.793548 4.481321 29 52 0 -3.261479 3.984202 -1.173579 30 52 0 -5.235293 -0.326249 -0.941729 31 1 0 6.181743 -1.810449 7.690589 32 48 0 2.684434 -3.262332 0.016717 33 48 0 -2.034201 -3.632784 1.215454 34 48 0 -4.108889 -0.863721 1.547749 35 48 0 -2.009310 3.598856 1.292690 36 48 0 3.500669 -2.026229 -3.927409 37 48 0 -1.100954 4.984067 -2.508423 38 52 0 5.321228 -2.553616 0.552517 39 52 0 -0.063028 5.407284 2.168710 40 48 0 -4.653991 -2.765064 -1.983213 41 52 0 -4.252602 -3.316203 2.870356 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0108929 0.0105229 0.0087369 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 4059.7878744078 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 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. Warning! Te atom 17 may be hypervalent but has no d functions. Warning! Te atom 19 may be hypervalent but has no d functions. Warning! Te atom 26 may be hypervalent but has no d functions. Warning! Te atom 27 may be hypervalent but has no d functions. Warning! Te atom 29 may be hypervalent but has no d functions. Warning! Te atom 30 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 16324 LenP2D= 44195. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 2.1202 S= 1.0396 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) = -1160.35011817 A.U. after 18 cycles Convg = 0.9822D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 2.0817 S= 1.0270 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0817, after 1.8714 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 16324 LenP2D= 44195. 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 -0.006133485 0.018184172 0.016882747 2 6 0.054081936 0.020468604 0.004476057 3 52 0.001951789 0.004674698 0.022868458 4 6 -0.015543428 -0.019850641 0.006492711 5 48 -0.011910712 0.001969455 0.001789123 6 6 0.016124119 0.046674908 0.020298929 7 48 0.006891019 -0.013363524 0.002482125 8 6 -0.048875550 -0.016961381 -0.019093228 9 48 0.004192475 0.011210019 -0.002424204 10 6 0.015229808 0.022533660 -0.008241642 11 52 0.021404446 0.002188766 0.001242379 12 6 -0.006699748 -0.053738093 -0.013614003 13 52 -0.006840066 0.011546597 -0.003353345 14 16 0.015164265 0.001685651 -0.064190554 15 52 -0.011782531 -0.019619481 0.010287349 16 6 -0.007294662 -0.010384133 -0.011287664 17 52 0.027886336 0.005987226 0.017852480 18 8 0.003322267 0.008490171 0.012475697 19 52 0.028097012 -0.002944618 0.018327947 20 8 -0.017870932 -0.023750101 0.022756423 21 48 -0.006185246 -0.011162247 -0.017927463 22 1 -0.009507427 0.012699289 -0.004445767 23 48 -0.003729572 0.006062406 -0.018659521 24 1 0.005347905 -0.006048194 -0.005232492 25 1 0.007225920 -0.011189512 0.010292297 26 52 -0.014039583 0.024192634 0.017622960 27 52 -0.006997736 0.028711720 0.017659755 28 1 -0.013259970 0.002653633 0.010802686 29 52 -0.004842645 -0.021508541 0.025887542 30 52 -0.011787332 -0.016937183 0.026374035 31 1 0.004542746 0.008042320 -0.015610581 32 48 0.003775459 -0.001948083 -0.019489533 33 48 -0.006525008 -0.007589164 -0.017601344 34 48 -0.009808354 0.001688508 -0.017739746 35 48 0.005373485 -0.003601492 -0.020567311 36 48 -0.001225334 -0.001174456 -0.003826418 37 48 -0.001685765 0.000575864 -0.005198414 38 52 0.002396239 0.002225590 0.000308764 39 52 0.001865792 -0.001278220 0.002627258 40 48 0.000076337 0.000027955 -0.003322128 41 52 -0.002404273 0.000555221 0.002017637 ------------------------------------------------------------------- Cartesian Forces: Max 0.064190554 RMS 0.016605799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.055589240 RMS 0.007626099 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.19D-02 DEPred=-5.14D-02 R= 1.01D+00 SS= 1.41D+00 RLast= 3.36D-01 DXNew= 5.0454D-01 1.0086D+00 Trust test= 1.01D+00 RLast= 3.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09289658 RMS(Int)= 0.00431162 Iteration 2 RMS(Cart)= 0.01123125 RMS(Int)= 0.00039546 Iteration 3 RMS(Cart)= 0.00002735 RMS(Int)= 0.00039534 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.58391 0.02192 0.14131 0.00000 0.14152 5.72543 R2 5.39659 0.01952 0.11592 0.00000 0.11624 5.51283 R3 5.38550 0.01226 0.06342 0.00000 0.06353 5.44903 R4 4.71367 0.05559 0.28100 0.00000 0.28100 4.99467 R5 5.40010 0.02265 0.13544 0.00000 0.13574 5.53584 R6 2.87298 -0.02501 -0.07229 0.00000 -0.07255 2.80043 R7 2.88025 -0.02274 -0.05969 0.00000 -0.06000 2.82024 R8 2.03377 0.00875 0.02356 0.00000 0.02356 2.05733 R9 5.41682 0.00799 0.04805 0.00000 0.04778 5.46460 R10 5.41902 0.00624 0.04183 0.00000 0.04176 5.46078 R11 5.42271 0.00808 0.04944 0.00000 0.04920 5.47191 R12 2.87903 -0.01661 -0.05986 0.00000 -0.05950 2.81953 R13 2.87742 -0.02094 -0.06523 0.00000 -0.06523 2.81219 R14 5.21735 0.01406 0.07709 0.00000 0.07710 5.29445 R15 5.18948 0.01460 0.08004 0.00000 0.08009 5.26958 R16 2.87374 -0.02499 -0.07251 0.00000 -0.07222 2.80153 R17 2.03315 0.00801 0.02228 0.00000 0.02228 2.05543 R18 5.17776 0.01378 0.07540 0.00000 0.07553 5.25329 R19 5.16640 0.01503 0.08087 0.00000 0.08097 5.24737 R20 2.87458 -0.02404 -0.07330 0.00000 -0.07303 2.80155 R21 2.03280 0.00825 0.02169 0.00000 0.02169 2.05449 R22 5.19043 0.01482 0.08090 0.00000 0.08095 5.27138 R23 5.22612 0.01378 0.07580 0.00000 0.07581 5.30192 R24 2.87129 -0.02687 -0.08005 0.00000 -0.08040 2.79089 R25 3.33446 -0.02285 -0.05861 0.00000 -0.05861 3.27585 R26 5.36058 0.00949 0.05088 0.00000 0.05078 5.41135 R27 5.31347 0.00847 0.04197 0.00000 0.04190 5.35537 R28 2.03296 0.00806 0.02194 0.00000 0.02194 2.05490 R29 5.38011 0.00998 0.05488 0.00000 0.05473 5.43484 R30 5.38490 0.01058 0.05677 0.00000 0.05658 5.44148 R31 5.29382 0.00879 0.04479 0.00000 0.04478 5.33860 R32 5.35591 0.00860 0.04682 0.00000 0.04668 5.40260 R33 2.36727 -0.01446 -0.02158 0.00000 -0.02158 2.34569 R34 2.67978 -0.01933 -0.04506 0.00000 -0.04506 2.63472 R35 5.26919 0.02026 0.10521 0.00000 0.10514 5.37433 R36 5.13601 0.00725 0.03926 0.00000 0.03950 5.17552 R37 5.27821 0.02125 0.10754 0.00000 0.10751 5.38572 R38 5.15891 0.00691 0.03994 0.00000 0.04014 5.19905 R39 1.83070 0.01583 0.03306 0.00000 0.03306 1.86376 R40 5.29004 0.00280 0.01934 0.00000 0.01920 5.30924 R41 6.67941 0.00756 0.04695 0.00000 0.04666 6.72608 R42 5.28124 0.00082 0.00619 0.00000 0.00619 5.28744 R43 5.29611 0.02095 0.10723 0.00000 0.10717 5.40327 R44 5.13951 0.00725 0.03955 0.00000 0.03976 5.17928 R45 5.28641 0.02111 0.10874 0.00000 0.10865 5.39506 R46 5.14345 0.00693 0.03795 0.00000 0.03820 5.18165 R47 5.27735 0.02120 0.10785 0.00000 0.10777 5.38512 R48 5.15774 0.00662 0.03859 0.00000 0.03878 5.19652 R49 5.26253 0.02034 0.10537 0.00000 0.10535 5.36788 R50 5.13032 0.00783 0.04265 0.00000 0.04285 5.17318 R51 5.25807 0.00247 0.01511 0.00000 0.01510 5.27318 R52 6.56866 0.00848 0.05326 0.00000 0.05299 6.62164 R53 5.26425 0.00157 0.01017 0.00000 0.01017 5.27441 R54 5.27251 0.00099 0.00682 0.00000 0.00685 5.27936 R55 5.28645 0.00338 0.02167 0.00000 0.02155 5.30800 A1 1.64482 -0.00136 -0.01385 0.00000 -0.01379 1.63102 A2 1.70005 -0.00078 -0.00725 0.00000 -0.00731 1.69273 A3 2.68371 0.00870 0.04119 0.00000 0.04157 2.72528 A4 1.63425 -0.00180 -0.01426 0.00000 -0.01408 1.62017 A5 1.99923 -0.00033 0.00132 0.00000 0.00112 2.00035 A6 1.37740 0.00354 0.02431 0.00000 0.02462 1.40202 A7 2.26353 0.00179 0.00859 0.00000 0.00776 2.27128 A8 1.89391 -0.00782 -0.03369 0.00000 -0.03398 1.85992 A9 1.98096 -0.00025 0.00137 0.00000 0.00125 1.98221 A10 1.26814 0.00609 0.03218 0.00000 0.03281 1.30095 A11 1.89972 0.00721 0.04371 0.00000 0.04122 1.94095 A12 2.19260 -0.00194 -0.01771 0.00000 -0.01695 2.17565 A13 2.18721 -0.00583 -0.02853 0.00000 -0.02766 2.15954 A14 1.83846 -0.00067 -0.00072 0.00000 -0.00061 1.83785 A15 1.80697 -0.00060 -0.00343 0.00000 -0.00338 1.80359 A16 1.84137 -0.00038 -0.00064 0.00000 -0.00062 1.84075 A17 1.97679 -0.00012 -0.00095 0.00000 -0.00097 1.97582 A18 2.02668 0.00142 0.00512 0.00000 0.00499 2.03168 A19 1.94967 0.00001 -0.00048 0.00000 -0.00050 1.94917 A20 1.88599 0.00440 0.01902 0.00000 0.01668 1.90267 A21 2.19515 -0.00384 -0.01448 0.00000 -0.01369 2.18146 A22 2.19882 -0.00103 -0.00680 0.00000 -0.00602 2.19281 A23 2.10111 0.00262 0.00829 0.00000 0.00815 2.10926 A24 2.05269 0.00124 0.00330 0.00000 0.00316 2.05584 A25 2.08633 -0.00380 -0.01084 0.00000 -0.01055 2.07577 A26 1.88922 0.00402 0.02282 0.00000 0.02134 1.91055 A27 2.19629 -0.00180 -0.01031 0.00000 -0.00987 2.18642 A28 2.19426 -0.00272 -0.01457 0.00000 -0.01412 2.18014 A29 2.12652 0.00223 0.00766 0.00000 0.00754 2.13406 A30 2.11033 0.00227 0.00783 0.00000 0.00774 2.11807 A31 2.00907 -0.00465 -0.01600 0.00000 -0.01577 1.99330 A32 1.89439 0.00479 0.03003 0.00000 0.02899 1.92338 A33 2.20059 0.00186 -0.00041 0.00000 0.00007 2.20066 A34 2.18601 -0.00677 -0.02936 0.00000 -0.02886 2.15715 A35 2.05751 0.00130 0.00386 0.00000 0.00373 2.06124 A36 2.10747 0.00250 0.00846 0.00000 0.00834 2.11581 A37 2.07484 -0.00364 -0.01086 0.00000 -0.01063 2.06421 A38 1.89196 0.00743 0.02882 0.00000 0.02622 1.91819 A39 2.18692 -0.00802 -0.02703 0.00000 -0.02611 2.16081 A40 2.19825 -0.00001 -0.00528 0.00000 -0.00454 2.19370 A41 1.67195 -0.00109 -0.00391 0.00000 -0.00400 1.66795 A42 1.82185 0.00009 0.00050 0.00000 0.00042 1.82227 A43 2.13732 0.00420 0.01971 0.00000 0.01967 2.15699 A44 1.89745 0.00691 0.03639 0.00000 0.03349 1.93094 A45 2.19327 -0.00284 -0.01510 0.00000 -0.01397 2.17930 A46 2.18896 -0.00460 -0.02362 0.00000 -0.02259 2.16638 A47 1.76589 -0.00022 -0.00071 0.00000 -0.00076 1.76513 A48 1.76477 -0.00027 -0.00080 0.00000 -0.00088 1.76389 A49 2.05925 0.00323 0.01484 0.00000 0.01479 2.07404 A50 1.95147 0.02088 0.08167 0.00000 0.08167 2.03315 A51 1.84871 -0.00018 -0.00190 0.00000 -0.00204 1.84667 A52 1.68069 -0.00106 -0.00444 0.00000 -0.00447 1.67622 A53 2.13619 0.00440 0.02055 0.00000 0.02054 2.15673 A54 2.11395 0.01443 0.03945 0.00000 0.03945 2.15339 A55 2.06557 -0.02039 -0.05792 0.00000 -0.05793 2.00764 A56 2.10367 0.00596 0.01848 0.00000 0.01848 2.12215 A57 1.48887 -0.00051 -0.00299 0.00000 -0.00305 1.48582 A58 1.84223 -0.00464 -0.01312 0.00000 -0.01329 1.82894 A59 1.66521 -0.00580 -0.01965 0.00000 -0.01971 1.64550 A60 1.45832 0.00050 0.00045 0.00000 0.00038 1.45870 A61 1.83348 -0.00558 -0.01714 0.00000 -0.01714 1.81633 A62 1.69939 -0.00578 -0.01798 0.00000 -0.01805 1.68134 A63 1.91391 0.00282 0.00664 0.00000 0.00664 1.92056 A64 2.03889 -0.00351 -0.01259 0.00000 -0.01255 2.02634 A65 2.11732 0.00413 0.01553 0.00000 0.01531 2.13263 A66 2.09265 -0.00099 -0.00509 0.00000 -0.00498 2.08768 A67 2.01877 -0.00222 -0.00788 0.00000 -0.00789 2.01088 A68 1.76444 0.00066 0.00475 0.00000 0.00465 1.76909 A69 2.08167 0.00337 0.00807 0.00000 0.00803 2.08970 A70 1.86425 0.00198 0.00589 0.00000 0.00584 1.87009 A71 2.15310 -0.00089 0.00078 0.00000 0.00076 2.15386 A72 1.49507 -0.00009 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0.62267 0.00124 -0.00428 0.00000 -0.00402 0.61866 D187 -0.89078 0.00175 0.01077 0.00000 0.01069 -0.88009 D188 0.59308 0.00002 0.00410 0.00000 0.00439 0.59747 D189 0.38145 0.00344 0.01439 0.00000 0.01407 0.39552 D190 -1.55428 0.00260 0.00942 0.00000 0.00930 -1.54498 D191 -2.51466 0.00221 0.01224 0.00000 0.01214 -2.50252 D192 2.23372 -0.00095 0.00112 0.00000 0.00080 2.23452 D193 0.29798 -0.00179 -0.00385 0.00000 -0.00396 0.29403 D194 -0.66239 -0.00218 -0.00104 0.00000 -0.00112 -0.66351 D195 0.90450 -0.00262 -0.01240 0.00000 -0.01228 0.89222 D196 -0.60970 -0.00020 -0.00355 0.00000 -0.00379 -0.61349 D197 -0.04323 -0.00070 -0.00343 0.00000 -0.00330 -0.04653 D198 2.06870 -0.00232 -0.00924 0.00000 -0.00921 2.05949 D199 -2.15974 0.00073 0.00063 0.00000 0.00074 -2.15900 D200 -0.04781 -0.00088 -0.00519 0.00000 -0.00517 -0.05298 D201 1.43258 -0.00288 -0.00744 0.00000 -0.00768 1.42490 D202 -1.41055 -0.00058 0.00512 0.00000 0.00507 -1.40548 Item Value Threshold Converged? Maximum Force 0.055589 0.000450 NO RMS Force 0.007626 0.000300 NO Maximum Displacement 0.398394 0.001800 NO RMS Displacement 0.101099 0.001200 NO Predicted change in Energy=-7.282387D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.403420 -0.323012 2.224923 2 6 0 -0.242255 0.119368 -3.380901 3 52 0 0.726220 0.078959 5.210506 4 6 0 0.855090 -0.290215 -4.288738 5 48 0 3.579100 0.239724 5.654820 6 6 0 1.555842 -1.470028 -3.702955 7 48 0 -0.644743 2.575394 5.699144 8 6 0 2.105403 -1.108742 -2.374319 9 48 0 -0.645251 -2.153644 6.443031 10 6 0 1.009588 -0.713837 -1.457207 11 52 0 3.267414 -0.117515 1.709413 12 6 0 0.275297 0.438360 -2.017938 13 52 0 -1.086526 2.090384 1.705158 14 16 0 0.537349 -1.634113 -0.066119 15 52 0 -1.286358 -2.689552 2.579532 16 6 0 1.281690 0.456817 -5.503043 17 52 0 4.963950 2.640534 5.245139 18 8 0 0.849249 0.214433 -6.641039 19 52 0 5.016781 -2.147761 5.749374 20 8 0 2.214873 1.467579 -5.276296 21 48 0 3.975767 -2.506376 3.120648 22 1 0 -1.301001 0.076793 -3.630895 23 48 0 3.957321 2.486378 2.589744 24 1 0 1.564521 -2.470747 -4.129039 25 1 0 3.158270 -1.067636 -2.106433 26 52 0 -3.412190 2.732463 5.910177 27 52 0 0.605040 5.017935 5.271836 28 1 0 0.225649 1.417533 -1.547610 29 52 0 0.682360 -4.603716 6.569049 30 52 0 -3.426720 -2.128995 6.809830 31 1 0 2.143351 2.157159 -5.977773 32 48 0 0.782493 4.095352 2.575905 33 48 0 -3.455904 1.625706 3.274137 34 48 0 -3.566675 -1.802291 3.991592 35 48 0 0.744248 -4.339137 3.732353 36 48 0 3.210986 4.598962 6.014887 37 48 0 3.308496 -3.908204 6.995090 38 52 0 3.092072 4.716523 1.138347 39 52 0 3.068563 -5.042190 2.320598 40 48 0 -4.078109 0.480008 7.322530 41 52 0 -5.449671 -0.227652 2.657541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.660199 0.000000 3 Te 3.029766 8.645914 0.000000 4 C 6.529384 1.481922 9.507288 0.000000 5 Cd 4.708057 9.811293 2.891744 10.323536 0.000000 6 C 6.146825 2.421373 9.085010 1.492029 9.725470 7 Cd 4.644310 9.414950 2.889722 10.498524 4.826817 8 C 4.966602 2.834247 7.800150 2.428635 8.273887 9 Cd 4.716287 10.091512 2.895612 10.995192 4.918804 10 C 3.752102 2.441708 6.720656 2.867209 7.621850 11 Te 2.917266 6.187501 4.330579 6.467375 3.973790 12 C 4.312537 1.492408 7.251407 2.454285 8.356182 13 Te 2.883501 5.519574 4.429372 6.735274 6.386926 14 S 2.643065 3.830177 5.550950 4.442694 6.744824 15 Te 2.929439 6.671352 4.317076 7.583914 6.458385 16 C 7.816710 2.634344 10.734592 1.488148 11.393995 17 Te 6.221153 10.386020 4.951891 10.787345 2.801702 18 O 8.893419 3.439320 11.852957 2.405832 12.595271 19 Te 6.085603 10.777720 4.863905 11.024238 2.788540 20 O 7.921860 3.383441 10.682573 2.431897 11.084134 21 Cd 4.281478 8.182687 4.648764 8.339604 3.757716 22 H 6.111914 1.088693 9.070832 2.283896 10.491254 23 Cd 4.544885 7.673837 4.806670 8.040324 3.819057 24 H 6.806890 3.245435 9.717553 2.298590 10.350317 25 H 5.186936 3.820578 7.795328 3.266722 7.881836 26 Te 6.121757 10.158783 4.965587 11.461419 7.426781 27 Te 6.152240 9.979165 4.940844 10.938170 5.641189 28 H 4.158498 2.294585 6.907567 3.290346 8.031678 29 Te 6.105216 11.052779 4.875962 11.684505 5.717153 30 Te 6.241227 10.910863 4.967877 12.037159 7.485078 31 H 8.744303 4.072770 11.467552 3.240694 11.876664 32 Cd 4.448463 7.234783 4.803718 8.146274 5.671560 33 Cd 4.448902 7.542289 4.861287 8.913613 7.555122 34 Cd 4.590320 8.312532 4.842912 9.508009 7.615658 35 Cd 4.303227 8.452800 4.658844 8.985763 5.718236 36 Cd 6.817044 10.966880 5.220299 11.645556 4.389546 37 Cd 6.636833 11.682908 5.074481 12.100984 4.367477 38 Te 5.814329 7.257766 6.609594 7.715229 6.377888 39 Te 5.420588 8.373188 6.329637 8.435878 6.267080 40 Cd 6.834804 11.375731 5.263370 12.639273 7.840398 41 Te 5.869832 7.981252 6.689788 9.381083 9.524747 6 7 8 9 10 6 C 0.000000 7 Cd 10.469359 0.000000 8 C 1.482505 9.290692 0.000000 9 Cd 10.404479 4.787188 9.295352 0.000000 10 C 2.431789 8.047933 1.482516 8.199104 0.000000 11 Te 5.835452 6.202796 4.360007 6.470078 3.934572 12 C 2.849741 8.060195 2.422771 8.896847 1.476876 13 Te 6.993306 4.047509 6.088099 6.376044 4.717829 14 S 3.780322 7.235713 2.839471 6.636075 1.733506 15 Te 7.002499 6.153317 6.208353 3.952827 5.046790 16 C 2.651077 11.562375 3.594217 12.378865 4.220576 17 Te 10.420187 5.627415 8.960161 7.475442 8.474092 18 O 3.459627 12.652520 4.640433 13.380367 5.268729 19 Te 10.088803 7.373165 8.691954 5.704367 8.369501 20 O 3.396948 11.395830 3.882124 12.595086 4.560343 21 Cd 7.313797 7.336357 5.970453 5.702320 5.741792 22 H 3.249522 9.681080 3.819432 10.338706 3.269378 23 Cd 7.811422 5.554753 6.402844 7.586916 5.942081 24 H 1.087686 11.266658 2.286188 10.805198 3.245515 25 H 2.297516 9.416030 1.087190 9.420166 2.272334 26 Te 11.608384 2.779922 10.669187 5.640383 9.257832 27 Te 11.115061 2.776789 9.912162 7.373362 8.848554 28 H 3.840955 7.390107 3.255609 8.795574 2.272768 29 Te 10.774833 7.352385 9.706890 2.789496 8.925190 30 Te 11.652416 5.577122 10.770046 2.805658 9.488277 31 H 4.321626 12.012443 4.863377 13.440078 5.473898 32 Cd 8.425888 3.755250 7.303245 7.486192 6.280594 33 Cd 9.131318 3.832127 8.385129 5.676719 6.913733 34 Cd 9.249683 5.533313 8.554432 3.829846 7.198356 35 Cd 8.010884 7.321769 7.041280 3.748982 6.335987 36 Cd 11.576208 4.365909 10.206810 7.787912 9.428902 37 Cd 11.111466 7.703545 9.852423 4.360661 9.323641 38 Te 8.004475 6.272886 6.873576 9.450209 6.368866 39 Te 7.164626 9.123092 6.200156 6.255443 6.102936 40 Cd 12.534168 4.337514 11.609859 4.415218 10.217324 41 Te 9.543407 6.340012 9.120037 6.412630 7.673953 11 12 13 14 15 11 Te 0.000000 12 C 4.811954 0.000000 13 Te 4.881764 4.294787 0.000000 14 S 3.592469 2.858918 4.432411 0.000000 15 Te 5.301823 5.775754 4.863358 3.382208 0.000000 16 C 7.502831 3.627551 7.761131 5.872494 9.045581 17 Te 4.794416 8.921060 7.031528 8.128767 8.636066 18 O 8.699871 4.663971 8.770714 6.836957 9.900145 19 Te 4.848038 9.460488 8.459782 7.358607 7.076086 20 O 7.240200 3.929140 7.747763 6.291306 9.552717 21 Cd 2.863565 6.983553 6.982880 4.768547 5.293044 22 H 7.030437 2.284092 5.707365 4.360545 6.798697 23 Cd 2.833940 6.243590 5.136117 5.977312 7.367940 24 H 6.521124 3.818606 7.865737 4.273448 7.292484 25 H 3.933869 3.253827 6.520707 3.369422 6.659099 26 Te 8.389630 9.039661 4.848006 8.389395 6.708994 27 Te 6.793522 8.615222 4.914585 8.529249 8.380409 28 H 4.713481 1.087406 3.571419 3.406540 6.015615 29 Te 7.101026 9.966172 8.461522 7.270833 4.843152 30 Te 8.652845 9.910889 7.024054 7.952196 4.773970 31 H 8.095090 4.703636 8.334507 7.204210 10.415421 32 Cd 4.967281 5.893575 2.875992 6.314044 7.093313 33 Cd 7.119703 6.583138 2.879509 6.142458 4.879637 34 Cd 7.399431 7.476344 5.150906 5.773761 2.825065 35 Cd 5.317964 7.490676 6.985698 4.667799 2.858931 36 Cd 6.386349 9.510792 6.582958 9.109237 9.227688 37 Cd 6.504567 10.455983 9.125933 7.919054 6.488062 38 Te 4.870809 6.016563 4.967753 6.950390 8.723395 39 Te 4.966439 7.527394 8.277508 4.870159 4.956540 40 Cd 9.263953 10.305252 6.564887 8.964602 6.351064 41 Te 8.769187 7.421518 5.031635 6.726132 4.837376 16 17 18 19 20 16 C 0.000000 17 Te 11.569403 0.000000 18 O 1.241286 12.810072 0.000000 19 Te 12.138848 4.815061 13.284224 0.000000 20 O 1.394232 10.937726 2.301701 11.936782 0.000000 21 Cd 9.508239 5.655143 10.605115 2.850002 9.455249 22 H 3.212421 11.162721 3.701822 11.526163 4.123469 23 Cd 8.761925 2.843974 10.001460 5.707974 8.120878 24 H 3.246307 11.205200 3.745925 10.469262 4.153260 25 H 4.169229 8.429509 5.247660 8.144596 4.167175 26 Te 12.548812 8.403002 13.491974 9.741149 12.585744 27 Te 11.720055 4.965164 12.847174 8.428446 11.245430 28 H 4.205193 8.371897 5.270611 9.429329 4.226419 29 Te 13.103572 8.518446 14.062320 5.048841 13.398560 30 Te 13.433629 9.777525 14.307391 8.509855 13.814389 31 H 1.964431 11.582020 2.426686 12.818538 0.986259 32 Cd 8.874544 5.169709 10.000902 8.183921 8.403211 33 Cd 10.042410 8.706817 10.901227 9.599595 10.261219 34 Cd 10.897629 9.699569 11.688473 8.768401 11.402285 35 Cd 10.420295 8.295192 11.329310 5.208170 10.818338 36 Cd 12.391217 2.738766 13.600528 6.989254 11.759618 37 Cd 13.392710 6.977738 14.456419 2.751219 13.441799 38 Te 8.095100 4.967836 9.263796 8.490257 7.243808 39 Te 9.728379 8.436212 10.623953 4.891807 10.040850 40 Cd 13.900479 9.525873 14.809816 9.596719 14.117625 41 Te 10.600701 11.107009 11.239903 11.081194 11.160860 21 22 23 24 25 21 Cd 0.000000 22 H 8.949881 0.000000 23 Cd 5.020935 8.494256 0.000000 24 H 7.640245 3.866435 8.685656 0.000000 25 H 5.482760 4.849618 5.943364 2.932523 0.000000 26 Te 9.476750 10.126290 8.086749 12.354226 11.039825 27 Te 8.520837 10.358885 4.983993 12.057256 9.899092 28 H 7.159126 2.910037 5.673227 4.855417 3.884407 29 Te 5.209302 11.396479 8.765254 10.944261 9.690097 30 Te 8.279449 10.880850 9.676510 12.028638 11.135004 31 H 10.386895 4.658253 8.763631 5.017009 5.139712 32 Cd 7.353675 7.682065 3.559286 9.417085 7.363766 33 Cd 8.504550 7.397446 7.494334 9.838323 8.941584 34 Cd 7.625136 8.171080 8.773162 9.629157 9.107718 35 Cd 3.765090 8.826148 7.630009 8.121897 7.114888 36 Cd 7.710210 11.569319 4.092876 12.473607 9.902977 37 Cd 4.173927 12.249049 7.792222 11.351386 9.535676 38 Te 7.541930 7.973196 2.797991 9.040775 6.632456 39 Te 2.809529 8.984283 7.585622 7.104384 5.950103 40 Cd 9.562385 11.307185 9.539021 13.102849 11.986064 41 Te 9.708033 7.539799 9.790916 10.014391 9.874091 26 27 28 29 30 26 Te 0.000000 27 Te 4.665725 0.000000 28 H 8.401280 7.720860 0.000000 29 Te 8.427275 9.709012 10.116530 0.000000 30 Te 4.944022 8.348600 9.785932 4.802786 0.000000 31 H 13.134625 11.709148 4.883746 14.327131 14.591764 32 Cd 5.529033 2.854943 4.948147 9.572304 8.624737 33 Cd 2.859288 5.655907 6.070124 8.172354 5.157495 34 Cd 4.926340 8.096772 7.445250 5.704872 2.840561 35 Cd 8.486838 9.483891 7.828550 2.849680 5.634942 36 Cd 6.881950 2.742010 8.730698 9.559830 9.484539 37 Cd 9.510158 9.484421 10.528302 2.749880 6.968718 38 Te 8.307363 4.833417 5.129726 11.052878 11.023678 39 Te 10.739202 10.769627 8.048181 4.892398 8.415974 40 Cd 2.740756 6.835935 9.903569 7.005287 2.737529 41 Te 4.846983 8.426757 7.252529 8.488323 4.994891 31 32 33 34 35 31 H 0.000000 32 Cd 8.875467 0.000000 33 Cd 10.827370 4.954865 0.000000 34 Cd 12.151950 7.463352 3.504023 0.000000 35 Cd 11.766303 8.513485 7.309623 5.008678 0.000000 36 Cd 12.285200 4.240024 7.797396 9.539730 9.549051 37 Cd 14.368068 9.485083 9.498776 7.792550 4.172112 38 Te 7.621652 2.790445 7.549221 9.745505 9.708044 39 Te 11.024954 9.422630 9.377566 7.570704 2.808874 40 Cd 14.778953 7.695883 4.253146 4.070086 7.705106 41 Te 11.743507 7.585176 2.791099 2.793716 7.511601 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.564005 0.000000 38 Te 4.879406 10.427569 0.000000 39 Te 10.325690 4.816053 9.830094 0.000000 40 Cd 8.473879 8.597997 10.373220 10.324191 0.000000 41 Te 10.467805 10.443479 9.985699 9.790486 4.913663 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 0.319920 0.072568 1.677307 2 6 0 2.142520 -1.071253 6.912539 3 52 0 -0.356604 0.140066 -1.275191 4 6 0 3.149533 -0.194643 7.555635 5 48 0 1.800504 1.610496 -2.518936 6 6 0 2.905213 1.216021 7.135533 7 48 0 -0.403721 -2.653650 -2.012368 8 6 0 3.012674 1.317898 5.660442 9 48 0 -2.989831 1.333595 -1.436970 10 6 0 1.996212 0.455031 5.012278 11 52 0 2.869779 1.439925 1.304486 12 6 0 2.191209 -0.949262 5.425922 13 52 0 0.519166 -2.793266 1.926048 14 16 0 0.650870 1.064492 4.104723 15 52 0 -2.297943 1.136340 2.449831 16 6 0 4.307787 -0.671938 8.358892 17 52 0 4.215746 0.346212 -3.165255 18 8 0 4.278563 -0.793884 9.593827 19 52 0 1.733189 4.394114 -2.367626 20 8 0 5.449688 -0.981477 7.621240 21 48 0 1.730647 3.921900 0.442983 22 1 0 1.382428 -1.637542 7.448103 23 48 0 4.350000 -0.279058 -0.394118 24 1 0 2.585069 2.020834 7.793442 25 1 0 3.760670 1.883514 5.110385 26 52 0 -2.585941 -4.292128 -1.482013 27 52 0 1.932158 -4.028319 -2.616115 28 1 0 2.451896 -1.755400 4.744279 29 52 0 -3.186196 4.111005 -1.267493 30 52 0 -5.306413 -0.190825 -1.011171 31 1 0 5.994188 -1.646795 8.104538 32 48 0 2.639536 -3.365817 0.069291 33 48 0 -2.165083 -3.593784 1.258557 34 48 0 -4.193896 -0.750916 1.541747 35 48 0 -1.938058 3.712311 1.263095 36 48 0 3.499523 -2.189442 -3.912463 37 48 0 -0.940092 5.010634 -2.574215 38 52 0 5.303384 -2.718473 0.590294 39 52 0 0.082211 5.470664 2.109548 40 48 0 -4.741137 -2.680135 -2.000038 41 52 0 -4.405690 -3.196900 2.874848 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0105670 0.0102089 0.0085591 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 4008.0889375548 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 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. Warning! Te atom 17 may be hypervalent but has no d functions. Warning! Te atom 19 may be hypervalent but has no d functions. Warning! Te atom 26 may be hypervalent but has no d functions. Warning! Te atom 27 may be hypervalent but has no d functions. Warning! Te atom 29 may be hypervalent but has no d functions. Warning! Te atom 30 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 16216 LenP2D= 43664. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 2.0689 S= 1.0228 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) = -1160.42504918 A.U. after 18 cycles Convg = 0.8238D-08 -V/T = 2.1820 = 0.0000 = 0.0000 = 0.5000 = 1.9535 S= 0.9844 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.9535, after 1.5748 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 16216 LenP2D= 43664. 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 -0.004134488 0.006618704 0.004995006 2 6 0.025487086 0.017677739 0.001058254 3 52 0.001179800 0.003645317 0.018932642 4 6 -0.025103434 -0.022394311 0.008254343 5 48 -0.009106487 0.001032216 0.000097192 6 6 0.026671570 0.021357571 0.010517234 7 48 0.005301398 -0.010124654 0.000976728 8 6 -0.016649159 -0.016453917 -0.011393565 9 48 0.003121409 0.008161673 -0.003097635 10 6 0.013932519 0.018993199 0.000072380 11 52 0.011705439 -0.001147945 0.001232586 12 6 -0.013532726 -0.026793114 -0.008115432 13 52 -0.004895982 0.009220585 -0.000656905 14 16 0.012167681 0.003786115 -0.030128327 15 52 -0.003527772 -0.011654601 0.006154611 16 6 -0.006024974 -0.008253811 -0.009004938 17 52 0.020584466 0.003643223 0.014305733 18 8 -0.001647379 0.004730109 -0.002430595 19 52 0.020412805 -0.001369277 0.014553389 20 8 -0.010796677 0.002278282 0.007962305 21 48 -0.005737961 -0.008441164 -0.014005587 22 1 -0.000714180 0.019591167 -0.004096626 23 48 -0.002816135 0.004682988 -0.013948068 24 1 0.007265283 0.001693189 -0.003943010 25 1 -0.000752654 -0.016035074 0.008533019 26 52 -0.009997231 0.018292851 0.013841462 27 52 -0.006284127 0.020763194 0.014020763 28 1 -0.016461117 -0.004566264 0.008243151 29 52 -0.004095268 -0.015448500 0.019710700 30 52 -0.008313986 -0.012996880 0.020053958 31 1 0.007531350 -0.003566747 -0.003412640 32 48 0.002630699 -0.001990616 -0.014930549 33 48 -0.003843167 -0.005473782 -0.013921048 34 48 -0.006813937 0.001279836 -0.013444048 35 48 0.004837500 -0.001518445 -0.016211757 36 48 -0.002254747 -0.003067849 -0.005560956 37 48 -0.002640549 0.001992884 -0.007067407 38 52 0.001582218 0.001410663 0.001444692 39 52 0.001073354 0.000277240 0.003610764 40 48 0.001958892 -0.000566935 -0.005750784 41 52 -0.001299329 0.000735141 0.002548964 ------------------------------------------------------------------- Cartesian Forces: Max 0.030128327 RMS 0.011075871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028184015 RMS 0.005039918 Search for a local minimum. Step number 3 out of a maximum of 100 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 1.195 exceeds DXMaxT= 0.505 scaled by 0.844 Quartic linear search produced a step of 1.68439. Iteration 1 RMS(Cart)= 0.13761622 RMS(Int)= 0.01447514 Iteration 2 RMS(Cart)= 0.03096751 RMS(Int)= 0.00325580 Iteration 3 RMS(Cart)= 0.00900765 RMS(Int)= 0.00112347 Iteration 4 RMS(Cart)= 0.00000671 RMS(Int)= 0.00112347 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.72543 0.01462 0.23837 0.00000 0.23897 5.96440 R2 5.51283 0.01100 0.19580 0.00000 0.19676 5.70959 R3 5.44903 0.00868 0.10700 0.00000 0.10729 5.55632 R4 4.99467 0.02818 0.47331 0.00000 0.47331 5.46798 R5 5.53584 0.01222 0.22863 0.00000 0.22949 5.76533 R6 2.80043 -0.00648 -0.12221 0.00000 -0.12291 2.67752 R7 2.82024 -0.01044 -0.10107 0.00000 -0.10198 2.71827 R8 2.05733 0.00087 0.03968 0.00000 0.03968 2.09701 R9 5.46460 0.00461 0.08048 0.00000 0.07967 5.54427 R10 5.46078 0.00363 0.07034 0.00000 0.07010 5.53089 R11 5.47191 0.00439 0.08287 0.00000 0.08216 5.55407 R12 2.81953 0.00616 -0.10023 0.00000 -0.09923 2.72029 R13 2.81219 0.00007 -0.10988 0.00000 -0.10988 2.70231 R14 5.29445 0.00845 0.12986 0.00000 0.12989 5.42434 R15 5.26958 0.00901 0.13491 0.00000 0.13506 5.40463 R16 2.80153 -0.00958 -0.12164 0.00000 -0.12083 2.68069 R17 2.05543 0.00004 0.03753 0.00000 0.03753 2.09296 R18 5.25329 0.00866 0.12722 0.00000 0.12759 5.38088 R19 5.24737 0.00963 0.13638 0.00000 0.13667 5.38404 R20 2.80155 -0.00112 -0.12301 0.00000 -0.12228 2.67927 R21 2.05449 0.00077 0.03653 0.00000 0.03653 2.09103 R22 5.27138 0.00919 0.13635 0.00000 0.13649 5.40787 R23 5.30192 0.00821 0.12769 0.00000 0.12771 5.42963 R24 2.79089 -0.00239 -0.13542 0.00000 -0.13635 2.65454 R25 3.27585 -0.01097 -0.09872 0.00000 -0.09872 3.17713 R26 5.41135 0.00553 0.08553 0.00000 0.08522 5.49657 R27 5.35537 0.00647 0.07058 0.00000 0.07038 5.42575 R28 2.05490 0.00021 0.03696 0.00000 0.03696 2.09186 R29 5.43484 0.00536 0.09218 0.00000 0.09172 5.52656 R30 5.44148 0.00597 0.09530 0.00000 0.09473 5.53621 R31 5.33860 0.00667 0.07542 0.00000 0.07537 5.41397 R32 5.40260 0.00482 0.07864 0.00000 0.07823 5.48083 R33 2.34569 0.00188 -0.03635 0.00000 -0.03635 2.30934 R34 2.63472 -0.00238 -0.07590 0.00000 -0.07590 2.55882 R35 5.37433 0.01443 0.17710 0.00000 0.17688 5.55121 R36 5.17552 0.00451 0.06654 0.00000 0.06731 5.24283 R37 5.38572 0.01500 0.18109 0.00000 0.18101 5.56674 R38 5.19905 0.00383 0.06761 0.00000 0.06824 5.26729 R39 1.86376 -0.00061 0.05569 0.00000 0.05569 1.91945 R40 5.30924 0.00004 0.03234 0.00000 0.03189 5.34113 R41 6.72608 0.00570 0.07860 0.00000 0.07773 6.80380 R42 5.28744 0.00008 0.01043 0.00000 0.01043 5.29787 R43 5.40327 0.01476 0.18051 0.00000 0.18032 5.58359 R44 5.17928 0.00431 0.06698 0.00000 0.06763 5.24691 R45 5.39506 0.01482 0.18301 0.00000 0.18272 5.57778 R46 5.18165 0.00407 0.06434 0.00000 0.06513 5.24678 R47 5.38512 0.01498 0.18152 0.00000 0.18128 5.56640 R48 5.19652 0.00365 0.06532 0.00000 0.06592 5.26244 R49 5.36788 0.01451 0.17746 0.00000 0.17740 5.54528 R50 5.17318 0.00478 0.07218 0.00000 0.07283 5.24601 R51 5.27318 0.00099 0.02544 0.00000 0.02540 5.29858 R52 6.62164 0.00654 0.08925 0.00000 0.08843 6.71007 R53 5.27441 0.00029 0.01712 0.00000 0.01711 5.29153 R54 5.27936 0.00035 0.01154 0.00000 0.01161 5.29097 R55 5.30800 0.00065 0.03630 0.00000 0.03591 5.34392 A1 1.63102 -0.00031 -0.02323 0.00000 -0.02308 1.60795 A2 1.69273 -0.00056 -0.01232 0.00000 -0.01249 1.68024 A3 2.72528 0.00572 0.07002 0.00000 0.07100 2.79628 A4 1.62017 -0.00085 -0.02371 0.00000 -0.02320 1.59697 A5 2.00035 0.00008 0.00189 0.00000 0.00128 2.00164 A6 1.40202 0.00152 0.04147 0.00000 0.04215 1.44417 A7 2.27128 -0.00003 0.01307 0.00000 0.01059 2.28187 A8 1.85992 -0.00507 -0.05724 0.00000 -0.05796 1.80197 A9 1.98221 0.00040 0.00211 0.00000 0.00176 1.98397 A10 1.30095 0.00368 0.05527 0.00000 0.05701 1.35797 A11 1.94095 0.00380 0.06943 0.00000 0.06230 2.00325 A12 2.17565 -0.00014 -0.02856 0.00000 -0.02656 2.14909 A13 2.15954 -0.00436 -0.04660 0.00000 -0.04413 2.11541 A14 1.83785 -0.00093 -0.00103 0.00000 -0.00069 1.83716 A15 1.80359 -0.00049 -0.00569 0.00000 -0.00552 1.79807 A16 1.84075 -0.00058 -0.00105 0.00000 -0.00100 1.83975 A17 1.97582 0.00019 -0.00164 0.00000 -0.00170 1.97412 A18 2.03168 0.00099 0.00841 0.00000 0.00803 2.03971 A19 1.94917 0.00042 -0.00084 0.00000 -0.00091 1.94827 A20 1.90267 0.00830 0.02810 0.00000 0.02129 1.92396 A21 2.18146 -0.00508 -0.02306 0.00000 -0.02082 2.16063 A22 2.19281 -0.00385 -0.01014 0.00000 -0.00795 2.18486 A23 2.10926 0.00233 0.01372 0.00000 0.01328 2.12254 A24 2.05584 0.00159 0.00532 0.00000 0.00486 2.06071 A25 2.07577 -0.00387 -0.01778 0.00000 -0.01688 2.05889 A26 1.91055 0.00473 0.03594 0.00000 0.03169 1.94225 A27 2.18642 -0.00299 -0.01662 0.00000 -0.01545 2.17097 A28 2.18014 -0.00250 -0.02378 0.00000 -0.02253 2.15762 A29 2.13406 0.00191 0.01270 0.00000 0.01230 2.14636 A30 2.11807 0.00201 0.01303 0.00000 0.01272 2.13079 A31 1.99330 -0.00403 -0.02656 0.00000 -0.02583 1.96747 A32 1.92338 0.00152 0.04884 0.00000 0.04600 1.96938 A33 2.20066 0.00225 0.00013 0.00000 0.00146 2.20213 A34 2.15715 -0.00400 -0.04861 0.00000 -0.04724 2.10991 A35 2.06124 0.00154 0.00628 0.00000 0.00589 2.06714 A36 2.11581 0.00213 0.01405 0.00000 0.01368 2.12949 A37 2.06421 -0.00352 -0.01790 0.00000 -0.01718 2.04703 A38 1.91819 0.00842 0.04417 0.00000 0.03663 1.95481 A39 2.16081 -0.00696 -0.04398 0.00000 -0.04126 2.11955 A40 2.19370 -0.00196 -0.00765 0.00000 -0.00568 2.18802 A41 1.66795 -0.00017 -0.00674 0.00000 -0.00698 1.66096 A42 1.82227 -0.00036 0.00070 0.00000 0.00045 1.82271 A43 2.15699 0.00264 0.03314 0.00000 0.03305 2.19004 A44 1.93094 0.00750 0.05640 0.00000 0.04807 1.97901 A45 2.17930 -0.00415 -0.02353 0.00000 -0.02029 2.15901 A46 2.16638 -0.00392 -0.03804 0.00000 -0.03524 2.13114 A47 1.76513 -0.00007 -0.00127 0.00000 -0.00141 1.76372 A48 1.76389 -0.00029 -0.00149 0.00000 -0.00175 1.76213 A49 2.07404 0.00240 0.02491 0.00000 0.02473 2.09877 A50 2.03315 0.00487 0.13757 0.00000 0.13757 2.17072 A51 1.84667 -0.00047 -0.00344 0.00000 -0.00385 1.84282 A52 1.67622 -0.00001 -0.00753 0.00000 -0.00761 1.66861 A53 2.15673 0.00283 0.03459 0.00000 0.03457 2.19129 A54 2.15339 0.00995 0.06644 0.00000 0.06644 2.21983 A55 2.00764 -0.01187 -0.09757 0.00000 -0.09757 1.91007 A56 2.12215 0.00192 0.03112 0.00000 0.03112 2.15327 A57 1.48582 -0.00048 -0.00513 0.00000 -0.00530 1.48052 A58 1.82894 -0.00470 -0.02238 0.00000 -0.02287 1.80607 A59 1.64550 -0.00560 -0.03320 0.00000 -0.03333 1.61217 A60 1.45870 0.00057 0.00063 0.00000 0.00042 1.45912 A61 1.81633 -0.00530 -0.02888 0.00000 -0.02888 1.78746 A62 1.68134 -0.00590 -0.03041 0.00000 -0.03056 1.65077 A63 1.92056 0.00419 0.01119 0.00000 0.01119 1.93175 A64 2.02634 -0.00281 -0.02114 0.00000 -0.02103 2.00531 A65 2.13263 0.00322 0.02579 0.00000 0.02513 2.15776 A66 2.08768 -0.00061 -0.00838 0.00000 -0.00805 2.07962 A67 2.01088 -0.00175 -0.01329 0.00000 -0.01329 1.99758 A68 1.76909 0.00058 0.00784 0.00000 0.00754 1.77663 A69 2.08970 0.00359 0.01353 0.00000 0.01341 2.10311 A70 1.87009 0.00160 0.00983 0.00000 0.00967 1.87976 A71 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0.00000 0.00844 -1.39704 Item Value Threshold Converged? Maximum Force 0.028184 0.000450 NO RMS Force 0.005040 0.000300 NO Maximum Displacement 0.661739 0.001800 NO RMS Displacement 0.164536 0.001200 NO Predicted change in Energy=-4.480382D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.471411 -0.261469 2.272074 2 6 0 -0.165506 0.232194 -3.612018 3 52 0 0.735342 0.087762 5.397796 4 6 0 0.760822 -0.338811 -4.519447 5 48 0 3.617429 0.276969 5.913114 6 6 0 1.381724 -1.497917 -3.933644 7 48 0 -0.689046 2.593991 5.903965 8 6 0 1.962473 -1.190857 -2.676361 9 48 0 -0.673929 -2.213461 6.562514 10 6 0 1.029166 -0.649303 -1.756669 11 52 0 3.454619 0.008570 1.876695 12 6 0 0.349142 0.459032 -2.288083 13 52 0 -1.057946 2.205246 1.801316 14 16 0 0.603072 -1.471093 -0.353189 15 52 0 -1.275403 -2.739045 2.615767 16 6 0 1.169832 0.287677 -5.738106 17 52 0 5.043704 2.747627 5.595316 18 8 0 0.702682 0.109527 -6.853203 19 52 0 5.133492 -2.147054 5.986023 20 8 0 2.185487 1.146533 -5.484503 21 48 0 4.124894 -2.473182 3.237560 22 1 0 -1.248633 0.330468 -3.832459 23 48 0 4.066463 2.647990 2.826850 24 1 0 1.278878 -2.528364 -4.326412 25 1 0 3.032504 -1.285059 -2.410743 26 52 0 -3.527810 2.761002 6.050421 27 52 0 0.546053 5.136074 5.543725 28 1 0 0.369246 1.451701 -1.798622 29 52 0 0.685756 -4.728957 6.676514 30 52 0 -3.527618 -2.242349 6.895862 31 1 0 2.260442 1.841154 -6.221787 32 48 0 0.831165 4.225970 2.750415 33 48 0 -3.502076 1.642961 3.315531 34 48 0 -3.623037 -1.841002 3.990568 35 48 0 0.811804 -4.401821 3.751841 36 48 0 3.174297 4.669847 6.307779 37 48 0 3.325589 -3.951161 7.102213 38 52 0 3.198516 4.906684 1.410992 39 52 0 3.216989 -5.014225 2.396500 40 48 0 -4.183650 0.411800 7.377196 41 52 0 -5.483340 -0.224648 2.661699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.939016 0.000000 3 Te 3.156226 9.055890 0.000000 4 C 6.798124 1.416883 9.926446 0.000000 5 Cd 4.841954 10.248939 2.933901 10.834100 0.000000 6 C 6.392841 2.343214 9.487253 1.439517 10.252183 7 Cd 4.763502 9.818662 2.926820 10.924787 4.890236 8 C 5.251098 2.725587 8.266362 2.359431 8.869750 9 Cd 4.850769 10.476681 2.939089 11.330608 5.003971 10 C 4.085618 2.376258 7.198331 2.793090 8.147555 11 Te 3.021386 6.578851 4.449595 6.948946 4.048608 12 C 4.618344 1.438445 7.704527 2.405207 8.830316 13 Te 2.940277 5.830400 4.542499 7.052105 6.517996 14 S 2.893532 3.756576 5.959980 4.320260 7.169981 15 Te 3.050879 6.988951 4.446754 7.798628 6.626360 16 C 8.059301 2.511266 11.146169 1.430003 11.905536 17 Te 6.403473 10.873743 5.067137 11.409540 2.870436 18 O 9.135743 3.357689 12.251062 2.377142 13.095901 19 Te 6.251708 11.218851 4.968313 11.521931 2.860009 20 O 8.067528 3.141558 11.029432 2.273160 11.520081 21 Cd 4.378558 8.523105 4.765933 8.720303 3.870328 22 H 6.369793 1.109692 9.444188 2.226610 10.893008 23 Cd 4.658018 8.074940 4.925535 8.591643 3.917703 24 H 7.023590 3.196449 10.084630 2.258270 10.871366 25 H 5.434676 3.737966 8.254385 3.240765 8.489326 26 Te 6.277341 10.538628 5.074111 11.820461 7.565958 27 Te 6.312111 10.410666 5.053966 11.458094 5.760268 28 H 4.417687 2.249792 7.333675 3.280572 8.449945 29 Te 6.277220 11.453889 4.983810 12.026161 5.851221 30 Te 6.426160 11.306755 5.083940 12.341938 7.639664 31 H 8.931256 3.909587 11.849685 3.146279 12.310317 32 Cd 4.527179 7.577873 4.913509 8.584467 5.775858 33 Cd 4.528163 7.817538 4.970934 9.137100 7.700696 34 Cd 4.713029 8.605345 4.969496 9.689950 7.785007 35 Cd 4.409998 8.755321 4.782402 9.215467 5.868024 36 Cd 6.921733 11.368792 5.269921 12.171292 4.432775 37 Cd 6.714939 12.020107 5.091887 12.437447 4.401842 38 Te 5.906638 7.641867 6.721893 8.284182 6.471387 39 Te 5.490206 8.664206 6.418460 8.701871 6.365820 40 Cd 6.941553 11.702161 5.312204 12.905089 7.938423 41 Te 5.967597 8.236965 6.801164 9.516903 9.677154 6 7 8 9 10 6 C 0.000000 7 Cd 10.854048 0.000000 8 C 1.418562 9.745647 0.000000 9 Cd 10.719471 4.852372 9.661944 0.000000 10 C 2.362978 8.494500 1.417807 8.634578 0.000000 11 Te 6.350310 6.330345 4.939174 6.628668 4.417799 12 C 2.757489 8.529100 2.340028 9.301719 1.404721 13 Te 7.249495 4.137505 6.380128 6.507031 5.016348 14 S 3.664243 7.572745 2.706221 7.071690 1.681265 15 Te 7.176037 6.292641 6.394321 4.026763 5.366214 16 C 2.547416 12.013007 3.491221 12.687017 4.092623 17 Te 11.056031 5.743109 9.665727 7.631461 9.039211 18 O 3.401293 13.071144 4.552370 13.684765 5.163048 19 Te 10.625298 7.509074 9.273973 5.836343 8.890334 20 O 3.169277 11.834496 3.660435 12.829515 4.296377 21 Cd 7.739658 7.480640 6.426110 5.843926 6.152430 22 H 3.204997 10.011725 3.736602 10.717152 3.233763 23 Cd 8.372614 5.664488 7.031988 7.749853 6.411394 24 H 1.107548 11.609128 2.231344 11.067128 3.193243 25 H 2.256017 9.901078 1.106523 9.752893 2.201218 26 Te 11.913164 2.847442 11.041609 5.757791 9.661618 27 Te 11.598651 2.849110 10.469293 7.519438 9.327365 28 H 3.779375 7.858414 3.208101 9.188592 2.202606 29 Te 11.113031 7.490827 10.080895 2.861723 9.374438 30 Te 11.913606 5.694869 11.084863 2.873238 9.907995 31 H 4.142118 12.502004 4.674604 13.729122 5.258868 32 Cd 8.817179 3.862548 7.750598 7.633065 6.642387 33 Cd 9.288011 3.939237 8.590378 5.780425 7.177314 34 Cd 9.378617 5.651421 8.721728 3.930760 7.489584 35 Cd 8.235541 7.471652 7.277095 3.859560 6.668757 36 Cd 12.088895 4.404278 10.794959 7.890099 9.895972 37 Cd 11.471145 7.771236 10.251726 4.393975 9.729112 38 Te 8.537259 6.375618 7.444075 9.603670 6.753454 39 Te 7.470163 9.243613 6.475019 6.351314 6.409986 40 Cd 12.749726 4.375457 11.891903 4.458009 10.570094 41 Te 9.604627 6.437567 9.212414 6.504011 7.881310 11 12 13 14 15 11 Te 0.000000 12 C 5.214621 0.000000 13 Te 5.019393 4.663941 0.000000 14 S 3.910640 2.744754 4.573439 0.000000 15 Te 5.519848 6.075737 5.015638 3.735113 0.000000 16 C 7.955083 3.550430 8.092154 5.693138 9.215607 17 Te 4.884237 9.456456 7.205467 8.538239 8.883264 18 O 9.153931 4.592109 9.077033 6.690176 10.084075 19 Te 4.934766 9.906691 8.648017 7.820949 7.265192 20 O 7.555984 3.749923 8.045116 5.973808 9.627557 21 Cd 2.908662 7.306635 7.128276 5.128440 5.442473 22 H 7.403961 2.225874 5.940587 4.333561 7.141586 23 Cd 2.871182 6.691230 5.244742 6.250966 7.589482 24 H 7.046163 3.734130 8.088068 4.166657 7.400174 25 H 4.498197 3.202707 6.830479 3.189087 6.777752 26 Te 8.587793 9.479476 4.946108 8.716710 6.864452 27 Te 6.942489 9.124182 5.016791 8.856156 8.596984 28 H 5.010999 1.106963 3.945156 3.269048 6.305081 29 Te 7.290338 10.363037 8.653972 7.748371 4.929053 30 Te 8.888774 10.328193 7.199637 8.378913 4.861933 31 H 8.388673 4.586650 8.689905 6.939618 10.563275 32 Cd 5.043050 6.309408 2.924527 6.491603 7.277856 33 Cd 7.289519 6.901743 2.929638 6.325273 4.964848 34 Cd 7.614630 7.777520 5.267318 6.071660 2.864951 35 Cd 5.472859 7.766764 7.138196 5.048168 2.900331 36 Cd 6.437436 9.980045 6.655400 9.417581 9.398003 37 Cd 6.557603 10.792901 9.231264 8.315399 6.539614 38 Te 4.926864 6.448542 5.056441 7.108073 8.940056 39 Te 5.055208 7.754121 8.411306 5.191063 5.040447 40 Cd 9.421320 10.675489 6.639045 9.285303 6.407569 41 Te 8.975396 7.680209 5.121402 6.905620 4.902146 16 17 18 19 20 16 C 0.000000 17 Te 12.227211 0.000000 18 O 1.222050 13.445060 0.000000 19 Te 12.613236 4.911070 13.768441 0.000000 20 O 1.354070 11.554016 2.268795 12.292739 0.000000 21 Cd 9.844659 5.801729 10.963823 2.945790 9.640437 22 H 3.079333 11.589612 3.602962 11.969638 3.897229 23 Cd 9.344519 2.937572 10.557568 5.840495 8.652805 24 H 3.151961 11.851188 3.697992 11.015887 3.958280 25 H 4.124851 9.187190 5.206572 8.698440 4.009748 26 Te 12.928826 8.583599 13.835855 9.955467 12.973155 27 Te 12.295355 5.092760 13.378135 8.618826 11.841705 28 H 4.185143 8.843094 5.240362 9.810697 4.120386 29 Te 13.398647 8.721239 14.368871 5.188965 13.589000 30 Te 13.714380 10.002942 14.576129 8.709289 14.049823 31 H 1.958742 12.174242 2.413262 13.160199 1.015728 32 Cd 9.363752 5.293812 10.449454 8.342338 8.895561 33 Cd 10.277736 8.913364 11.110110 9.801468 10.489777 34 Cd 11.052147 9.936958 11.836543 8.986229 11.508314 35 Cd 10.591443 8.510110 11.525238 5.362139 10.861919 36 Cd 12.973999 2.774386 14.146265 7.100148 12.347040 37 Cd 13.692656 7.077882 14.768970 2.787328 13.627610 38 Te 8.749879 5.057155 9.876173 8.627297 7.919142 39 Te 9.923347 8.591603 10.868834 4.977784 10.056298 40 Cd 14.166380 9.683763 15.048982 9.761774 14.371119 41 Te 10.727716 11.325157 11.353938 11.289991 11.271719 21 22 23 24 25 21 Cd 0.000000 22 H 9.312380 0.000000 23 Cd 5.137947 8.829924 0.000000 24 H 8.081864 3.847755 9.259289 0.000000 25 H 5.874375 4.791591 6.631013 2.879374 0.000000 26 Te 9.688795 10.429452 8.250889 12.600012 11.445507 27 Te 8.719361 10.687730 5.095611 12.517996 10.520786 28 H 7.407613 2.830405 6.041152 4.801881 3.867492 29 Te 5.361212 11.822782 8.981562 11.236493 9.997294 30 Te 8.485128 11.265435 9.906682 12.211618 11.426482 31 H 10.562619 4.506070 9.262318 4.862983 4.989323 32 Cd 7.480948 7.926836 3.600418 9.793005 7.864788 33 Cd 8.667144 7.608838 7.650600 9.932611 9.168656 34 Cd 7.810064 8.458890 8.979627 9.678501 9.251057 35 Cd 3.867906 9.173961 7.819735 8.305791 7.254181 36 Cd 7.832798 11.883474 4.123194 12.980480 10.559054 37 Cd 4.214125 12.602497 7.897875 11.697301 9.883842 38 Te 7.658782 8.259096 2.803512 9.585548 7.278111 39 Te 2.826407 9.343846 7.721162 7.425181 6.086895 40 Cd 9.720679 11.587809 9.683520 13.246064 12.278272 41 Te 9.884618 7.772708 9.973869 9.993417 9.968637 26 27 28 29 30 26 Te 0.000000 27 Te 4.742792 0.000000 28 H 8.860519 8.216807 0.000000 29 Te 8.616590 9.930839 10.494220 0.000000 30 Te 5.074277 8.536053 10.218885 4.897332 0.000000 31 H 13.599893 12.337864 4.826250 14.560638 14.908030 32 Cd 5.660110 2.951636 5.348241 9.778861 8.833055 33 Cd 2.954708 5.792584 6.417030 8.332796 5.283470 34 Cd 5.042867 8.274853 7.764981 5.841257 2.934436 35 Cd 8.684570 9.708393 8.078812 2.945611 5.777437 36 Cd 6.973390 2.776475 9.161796 9.729662 9.645722 37 Cd 9.650310 9.629773 10.823851 2.784763 7.066051 38 Te 8.448179 4.916061 5.499391 11.264336 11.244258 39 Te 10.922344 10.957531 8.216866 4.980667 8.568388 40 Cd 2.776546 6.931845 10.295917 7.115438 2.776070 41 Te 4.921548 8.567205 7.547011 8.629327 5.081741 31 32 33 34 35 31 H 0.000000 32 Cd 9.393114 0.000000 33 Cd 11.144789 5.076246 0.000000 34 Cd 12.347704 7.627978 3.550818 0.000000 35 Cd 11.855232 8.685735 7.439040 5.126655 0.000000 36 Cd 12.877370 4.282771 7.917673 9.693522 9.716447 37 Cd 14.567582 9.593006 9.604695 7.900538 4.212743 38 Te 8.278693 2.803886 7.692665 9.935747 9.890613 39 Te 11.053780 9.549796 9.503082 7.706902 2.827879 40 Cd 15.116274 7.816865 4.298538 4.105930 7.827433 41 Te 11.964532 7.725856 2.800155 2.799860 7.633218 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.658856 0.000000 38 Te 4.902571 10.529367 0.000000 39 Te 10.444193 4.825520 9.969754 0.000000 40 Cd 8.568198 8.689057 10.502188 10.441194 0.000000 41 Te 10.592670 10.545250 10.162158 9.935094 4.932562 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 0.320002 0.082073 1.738192 2 6 0 1.984904 -1.070946 7.321252 3 52 0 -0.327938 0.139178 -1.350283 4 6 0 2.757243 -0.156887 8.079899 5 48 0 1.927631 1.550444 -2.586613 6 6 0 2.504279 1.191211 7.643034 7 48 0 -0.432090 -2.699658 -2.054865 8 6 0 2.708786 1.326616 6.245837 9 48 0 -2.970038 1.407637 -1.570655 10 6 0 1.912458 0.434506 5.484143 11 52 0 2.997105 1.417583 1.315924 12 6 0 2.074968 -0.898609 5.896011 13 52 0 0.433952 -2.845325 1.988364 14 16 0 0.705649 0.995276 4.456623 15 52 0 -2.410154 1.263954 2.414405 16 6 0 3.794474 -0.549562 8.982598 17 52 0 4.386334 0.205308 -3.206929 18 8 0 3.697606 -0.723552 10.188314 19 52 0 1.954878 4.407893 -2.468745 20 8 0 4.950015 -0.715521 8.296533 21 48 0 1.886590 3.959882 0.441977 22 1 0 1.228261 -1.745988 7.772057 23 48 0 4.459947 -0.418371 -0.337271 24 1 0 2.050517 1.979002 8.275607 25 1 0 3.441897 1.994294 5.754769 26 52 0 -2.698025 -4.343611 -1.534398 27 52 0 1.920473 -4.209792 -2.604748 28 1 0 2.411500 -1.692109 5.201409 29 52 0 -3.127361 4.261667 -1.432008 30 52 0 -5.404775 -0.066426 -1.177353 31 1 0 5.591012 -1.311210 8.812268 32 48 0 2.631161 -3.478774 0.165214 33 48 0 -2.317544 -3.571508 1.292153 34 48 0 -4.328861 -0.651905 1.489207 35 48 0 -1.901735 3.855507 1.215538 36 48 0 3.570373 -2.364209 -3.861913 37 48 0 -0.752763 5.041331 -2.660142 38 52 0 5.320295 -2.881600 0.688392 39 52 0 0.195767 5.562434 2.042452 40 48 0 -4.806782 -2.622189 -2.081260 41 52 0 -4.612474 -3.096385 2.824609 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0100594 0.0097180 0.0082721 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3929.6584683166 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 17 may be hypervalent but has no d functions. Warning! Te atom 19 may be hypervalent but has no d functions. Warning! Te atom 26 may be hypervalent but has no d functions. Warning! Te atom 27 may be hypervalent but has no d functions. Warning! Te atom 29 may be hypervalent but has no d functions. Warning! Te atom 30 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 16034 LenP2D= 42842. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 1.9280 S= 0.9758 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) = -1160.47583571 A.U. after 21 cycles Convg = 0.6754D-08 -V/T = 2.1812 = 0.0000 = 0.0000 = 0.5000 = 1.5577 S= 0.8445 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.5577, after 1.0396 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 16034 LenP2D= 42842. 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 -0.002040260 -0.000606643 -0.003155844 2 6 -0.027977140 0.029482543 -0.002517616 3 52 0.000208372 0.002541277 0.014149107 4 6 -0.048319629 -0.034518066 0.017595954 5 48 -0.004898588 0.000043848 -0.002192373 6 6 0.040469235 -0.020780719 -0.006070795 7 48 0.002932672 -0.005437616 -0.001033265 8 6 0.046034285 -0.033039306 -0.004443284 9 48 0.001576725 0.003902941 -0.003991853 10 6 0.016128847 0.015996789 0.016998967 11 52 0.001131931 -0.004284414 0.002581953 12 6 -0.028826240 0.027209635 0.002411344 13 52 -0.002379907 0.005428153 0.003391587 14 16 0.005149224 -0.006449721 0.018514094 15 52 0.004922003 -0.002617567 0.003095335 16 6 -0.006613490 -0.006909991 -0.016482223 17 52 0.009887569 0.000810902 0.009262229 18 8 -0.012676881 0.000018366 -0.030104852 19 52 0.009225923 0.000483787 0.009489808 20 8 0.017757425 0.043910530 -0.014152080 21 48 -0.005322452 -0.004681015 -0.008780034 22 1 0.015097335 0.028958688 -0.006195543 23 48 -0.001650284 0.002083621 -0.007803904 24 1 0.015475566 0.012976843 -0.005531842 25 1 -0.015019284 -0.024155371 0.006502552 26 52 -0.004078834 0.009570850 0.008924969 27 52 -0.004244768 0.009547551 0.008968715 28 1 -0.022021403 -0.014530164 0.003296227 29 52 -0.002398458 -0.006350930 0.011627079 30 52 -0.003216444 -0.006446097 0.011576532 31 1 0.005916970 -0.019601477 0.014573441 32 48 0.000837175 -0.002359100 -0.009076598 33 48 -0.000141202 -0.002579057 -0.008980734 34 48 -0.002751727 0.000366271 -0.007763359 35 48 0.003961822 0.001270633 -0.010393744 36 48 -0.003365897 -0.005475917 -0.007787805 37 48 -0.003669942 0.003866449 -0.009293926 38 52 0.000195680 0.000064334 0.003080483 39 52 -0.000334224 0.002518192 0.005034289 40 48 0.004561270 -0.001178384 -0.008682146 41 52 0.000477025 0.000949351 0.003359159 ------------------------------------------------------------------- Cartesian Forces: Max 0.048319629 RMS 0.013882433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.055131445 RMS 0.008070510 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00230 0.00238 0.00251 0.00267 Eigenvalues --- 0.00284 0.00303 0.00359 0.00568 0.00636 Eigenvalues --- 0.01047 0.01277 0.01291 0.01390 0.01413 Eigenvalues --- 0.01476 0.01527 0.01626 0.01809 0.01859 Eigenvalues --- 0.02019 0.02385 0.02423 0.02522 0.02586 Eigenvalues --- 0.02619 0.02982 0.03202 0.03304 0.03323 Eigenvalues --- 0.03608 0.04290 0.04410 0.04678 0.05057 Eigenvalues --- 0.05705 0.05720 0.06086 0.06302 0.06396 Eigenvalues --- 0.06417 0.06627 0.06657 0.06819 0.06851 Eigenvalues --- 0.06892 0.06920 0.06964 0.07022 0.07111 Eigenvalues --- 0.07199 0.07338 0.07348 0.07461 0.07573 Eigenvalues --- 0.07635 0.07679 0.07690 0.07841 0.07984 Eigenvalues --- 0.08128 0.08199 0.08232 0.08281 0.08525 Eigenvalues --- 0.08671 0.08781 0.08875 0.09124 0.09213 Eigenvalues --- 0.10023 0.10065 0.10266 0.10857 0.10980 Eigenvalues --- 0.11535 0.11630 0.12138 0.12613 0.13787 Eigenvalues --- 0.14414 0.14750 0.14802 0.14880 0.15138 Eigenvalues --- 0.15321 0.15617 0.15874 0.15989 0.16016 Eigenvalues --- 0.16104 0.16642 0.16707 0.17633 0.22889 Eigenvalues --- 0.23756 0.23960 0.24142 0.24277 0.24574 Eigenvalues --- 0.25000 0.25037 0.26910 0.27261 0.27691 Eigenvalues --- 0.27821 0.28354 0.28522 0.28525 0.36287 Eigenvalues --- 0.37229 0.37231 0.37233 0.38280 0.43721 Eigenvalues --- 0.55450 0.80737 RFO step: Lambda=-8.72557062D-02 EMin= 2.21971646D-03 Quartic linear search produced a step of 0.08183. Iteration 1 RMS(Cart)= 0.08164055 RMS(Int)= 0.00294833 Iteration 2 RMS(Cart)= 0.00436419 RMS(Int)= 0.00104710 Iteration 3 RMS(Cart)= 0.00001195 RMS(Int)= 0.00104707 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.96440 0.00604 0.01955 0.07011 0.08969 6.05410 R2 5.70959 0.00097 0.01610 0.02263 0.03883 5.74842 R3 5.55632 0.00331 0.00878 0.03216 0.04099 5.59731 R4 5.46798 0.00572 0.03873 0.05958 0.09831 5.56629 R5 5.76533 0.00032 0.01878 0.02178 0.04065 5.80597 R6 2.67752 0.03379 -0.01006 0.05983 0.04906 2.72658 R7 2.71827 0.01731 -0.00834 0.02338 0.01479 2.73306 R8 2.09701 -0.01094 0.00325 -0.01646 -0.01321 2.08380 R9 5.54427 -0.00010 0.00652 0.01118 0.01751 5.56178 R10 5.53089 -0.00024 0.00574 0.00947 0.01508 5.54597 R11 5.55407 -0.00048 0.00672 0.00871 0.01524 5.56932 R12 2.72029 0.04929 -0.00812 0.10169 0.09348 2.81377 R13 2.70231 0.04823 -0.00899 0.09237 0.08338 2.78569 R14 5.42434 0.00081 0.01063 0.02060 0.03126 5.45560 R15 5.40463 0.00126 0.01105 0.02305 0.03415 5.43878 R16 2.68069 0.02101 -0.00989 0.03418 0.02448 2.70517 R17 2.09296 -0.01155 0.00307 -0.01793 -0.01486 2.07811 R18 5.38088 0.00144 0.01044 0.02406 0.03458 5.41547 R19 5.38404 0.00188 0.01118 0.02756 0.03882 5.42286 R20 2.67927 0.05129 -0.01001 0.09721 0.08794 2.76721 R21 2.09103 -0.01090 0.00299 -0.01646 -0.01347 2.07756 R22 5.40787 0.00138 0.01117 0.02387 0.03508 5.44295 R23 5.42963 0.00067 0.01045 0.01938 0.02986 5.45949 R24 2.65454 0.05513 -0.01116 0.10126 0.09023 2.74476 R25 3.17713 0.02142 -0.00808 0.03304 0.02497 3.20210 R26 5.49657 -0.00002 0.00697 0.00759 0.01451 5.51108 R27 5.42575 0.00280 0.00576 0.02186 0.02757 5.45332 R28 2.09186 -0.01197 0.00302 -0.01848 -0.01545 2.07640 R29 5.52656 -0.00061 0.00751 0.00282 0.01021 5.53677 R30 5.53621 -0.00029 0.00775 0.00531 0.01294 5.54915 R31 5.41397 0.00296 0.00617 0.02338 0.02952 5.44349 R32 5.48083 -0.00037 0.00640 0.00487 0.01120 5.49203 R33 2.30934 0.03231 -0.00297 0.02654 0.02357 2.33291 R34 2.55882 0.03326 -0.00621 0.04631 0.04010 2.59892 R35 5.55121 0.00644 0.01447 0.05261 0.06701 5.61822 R36 5.24283 0.00022 0.00551 0.01048 0.01627 5.25910 R37 5.56674 0.00671 0.01481 0.05337 0.06816 5.63490 R38 5.26729 -0.00095 0.00558 0.00458 0.01040 5.27768 R39 1.91945 -0.02355 0.00456 -0.02649 -0.02193 1.89752 R40 5.34113 -0.00347 0.00261 -0.01605 -0.01354 5.32759 R41 6.80380 0.00323 0.00636 0.03018 0.03622 6.84003 R42 5.29787 -0.00099 0.00085 -0.00442 -0.00353 5.29434 R43 5.58359 0.00662 0.01475 0.05360 0.06830 5.65189 R44 5.24691 -0.00020 0.00553 0.00864 0.01444 5.26135 R45 5.57778 0.00655 0.01495 0.05344 0.06834 5.64612 R46 5.24678 -0.00029 0.00533 0.00733 0.01294 5.25972 R47 5.56640 0.00678 0.01483 0.05375 0.06855 5.63495 R48 5.26244 -0.00093 0.00539 0.00436 0.00998 5.27242 R49 5.54528 0.00651 0.01452 0.05295 0.06742 5.61271 R50 5.24601 0.00012 0.00596 0.01086 0.01708 5.26309 R51 5.29858 -0.00111 0.00208 -0.00247 -0.00037 5.29821 R52 6.71007 0.00392 0.00724 0.03637 0.04329 6.75336 R53 5.29153 -0.00139 0.00140 -0.00558 -0.00414 5.28738 R54 5.29097 -0.00073 0.00095 -0.00250 -0.00148 5.28949 R55 5.34392 -0.00305 0.00294 -0.01296 -0.01013 5.33379 A1 1.60795 0.00031 -0.00189 -0.00074 -0.00266 1.60529 A2 1.68024 -0.00041 -0.00102 -0.00321 -0.00424 1.67600 A3 2.79628 0.00236 0.00581 0.01755 0.02344 2.81972 A4 1.59697 0.00002 -0.00190 -0.00257 -0.00447 1.59250 A5 2.00164 0.00055 0.00011 0.00382 0.00391 2.00554 A6 1.44417 0.00000 0.00345 0.00322 0.00688 1.45104 A7 2.28187 -0.00155 0.00087 -0.00881 -0.00815 2.27373 A8 1.80197 -0.00190 -0.00474 -0.01398 -0.01881 1.78316 A9 1.98397 0.00099 0.00014 0.00614 0.00627 1.99024 A10 1.35797 0.00101 0.00467 0.01054 0.01547 1.37344 A11 2.00325 -0.00278 0.00510 0.02025 0.01688 2.02013 A12 2.14909 0.00246 -0.00217 -0.00390 -0.00198 2.14711 A13 2.11541 -0.00048 -0.00361 -0.01797 -0.01743 2.09798 A14 1.83716 -0.00092 -0.00006 -0.00639 -0.00636 1.83080 A15 1.79807 -0.00032 -0.00045 -0.00428 -0.00468 1.79339 A16 1.83975 -0.00074 -0.00008 -0.00568 -0.00570 1.83405 A17 1.97412 0.00045 -0.00014 0.00340 0.00318 1.97729 A18 2.03971 0.00047 0.00066 0.00452 0.00503 2.04473 A19 1.94827 0.00070 -0.00007 0.00526 0.00512 1.95339 A20 1.92396 0.01752 0.00174 0.08127 0.07696 2.00092 A21 2.16063 -0.00724 -0.00170 -0.04191 -0.04193 2.11870 A22 2.18486 -0.01115 -0.00065 -0.04741 -0.04554 2.13932 A23 2.12254 0.00186 0.00109 0.00787 0.00881 2.13135 A24 2.06071 0.00178 0.00040 0.00699 0.00723 2.06794 A25 2.05889 -0.00355 -0.00138 -0.01360 -0.01467 2.04422 A26 1.94225 0.00897 0.00259 0.06197 0.05913 2.00138 A27 2.17097 -0.00706 -0.00126 -0.03962 -0.03875 2.13222 A28 2.15762 -0.00314 -0.00184 -0.03114 -0.03181 2.12581 A29 2.14636 0.00153 0.00101 0.00637 0.00722 2.15358 A30 2.13079 0.00166 0.00104 0.00703 0.00793 2.13872 A31 1.96747 -0.00322 -0.00211 -0.01326 -0.01506 1.95241 A32 1.96938 -0.00583 0.00376 0.01042 0.00756 1.97694 A33 2.20213 0.00297 0.00012 -0.00137 0.00200 2.20413 A34 2.10991 0.00250 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-2.09569 0.00060 0.00108 0.00332 0.00437 -2.09132 D166 0.05592 -0.00022 0.00058 -0.00080 -0.00024 0.05568 D167 -0.45722 -0.00204 -0.00207 -0.00997 -0.01182 -0.46904 D168 1.57233 -0.00170 -0.00040 -0.00685 -0.00712 1.56520 D169 2.46738 -0.00124 -0.00092 -0.00855 -0.00948 2.45790 D170 -2.23232 0.00204 -0.00012 0.00661 0.00670 -2.22562 D171 -0.20277 0.00238 0.00155 0.00973 0.01140 -0.19137 D172 0.69229 0.00284 0.00103 0.00803 0.00904 0.70133 D173 -0.91634 0.00193 0.00103 0.01216 0.01304 -0.90330 D174 0.60047 -0.00007 0.00008 0.00339 0.00387 0.60433 D175 0.42839 0.00210 0.00216 0.01044 0.01236 0.44075 D176 -1.59005 0.00180 0.00054 0.00757 0.00798 -1.58207 D177 -2.47740 0.00139 0.00105 0.00920 0.01023 -2.46717 D178 2.21618 -0.00202 0.00013 -0.00607 -0.00620 2.20998 D179 0.19774 -0.00232 -0.00148 -0.00894 -0.01057 0.18717 D180 -0.68961 -0.00274 -0.00097 -0.00731 -0.00832 -0.69794 D181 0.88939 -0.00185 -0.00122 -0.01210 -0.01317 0.87622 D182 -0.59123 -0.00011 -0.00016 -0.00481 -0.00539 -0.59662 D183 -0.44653 -0.00135 -0.00158 -0.00574 -0.00713 -0.45367 D184 2.38861 -0.00096 -0.00265 -0.00410 -0.00657 2.38203 D185 -2.22242 0.00265 0.00058 0.00862 0.00944 -2.21298 D186 0.61272 0.00304 -0.00049 0.01026 0.01000 0.62272 D187 -0.86232 0.00138 0.00145 0.01164 0.01294 -0.84938 D188 0.60574 0.00037 0.00068 0.00601 0.00708 0.61282 D189 0.41821 0.00187 0.00186 0.00714 0.00879 0.42701 D190 -1.52969 0.00134 0.00125 0.00535 0.00646 -1.52323 D191 -2.48235 0.00130 0.00165 0.00901 0.01064 -2.47171 D192 2.23490 -0.00224 0.00003 -0.00901 -0.00920 2.22569 D193 0.28700 -0.00276 -0.00058 -0.01080 -0.01154 0.27546 D194 -0.66567 -0.00281 -0.00018 -0.00714 -0.00736 -0.67302 D195 0.87188 -0.00210 -0.00166 -0.01373 -0.01523 0.85665 D196 -0.62061 -0.00003 -0.00058 -0.00402 -0.00499 -0.62560 D197 -0.05174 0.00009 -0.00043 0.00099 0.00058 -0.05116 D198 2.04404 -0.00035 -0.00126 -0.00223 -0.00345 2.04059 D199 -2.15739 0.00061 0.00013 0.00361 0.00374 -2.15365 D200 -0.06160 0.00017 -0.00071 0.00040 -0.00029 -0.06189 D201 1.41129 -0.00274 -0.00111 -0.01448 -0.01562 1.39566 D202 -1.39704 -0.00237 0.00069 -0.01207 -0.01133 -1.40837 Item Value Threshold Converged? Maximum Force 0.055131 0.000450 NO RMS Force 0.008071 0.000300 NO Maximum Displacement 0.669138 0.001800 NO RMS Displacement 0.081469 0.001200 NO Predicted change in Energy=-6.721958D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.478083 -0.317397 2.299514 2 6 0 -0.149635 0.408118 -3.648372 3 52 0 0.733003 0.093717 5.466472 4 6 0 0.719991 -0.258479 -4.587093 5 48 0 3.624849 0.303496 5.971892 6 6 0 1.389397 -1.477656 -4.055519 7 48 0 -0.708324 2.611245 5.911084 8 6 0 1.947348 -1.329876 -2.745523 9 48 0 -0.676720 -2.205753 6.654263 10 6 0 1.027876 -0.705386 -1.792168 11 52 0 3.483994 -0.050257 1.916759 12 6 0 0.326405 0.467524 -2.283983 13 52 0 -1.069292 2.155977 1.788341 14 16 0 0.601557 -1.537150 -0.378778 15 52 0 -1.258850 -2.820354 2.696799 16 6 0 1.134836 0.390589 -5.843938 17 52 0 5.070096 2.776903 5.613900 18 8 0 0.636230 0.265119 -6.966297 19 52 0 5.176541 -2.117518 6.091408 20 8 0 2.221646 1.196381 -5.597023 21 48 0 4.156648 -2.517794 3.318126 22 1 0 -1.190492 0.684560 -3.885318 23 48 0 4.080734 2.626669 2.814341 24 1 0 1.268250 -2.464273 -4.525861 25 1 0 2.976027 -1.575147 -2.444969 26 52 0 -3.565455 2.791078 6.041207 27 52 0 0.506526 5.178541 5.501141 28 1 0 0.335120 1.408281 -1.716331 29 52 0 0.688971 -4.736006 6.823862 30 52 0 -3.545784 -2.262275 6.988653 31 1 0 2.380431 1.853232 -6.339718 32 48 0 0.823259 4.200275 2.695857 33 48 0 -3.523998 1.596311 3.299674 34 48 0 -3.632896 -1.897709 4.042284 35 48 0 0.842967 -4.456752 3.859078 36 48 0 3.144844 4.686818 6.238956 37 48 0 3.325370 -3.898435 7.187490 38 52 0 3.206744 4.868622 1.379423 39 52 0 3.266322 -5.081204 2.553692 40 48 0 -4.188163 0.421626 7.363939 41 52 0 -5.499457 -0.294660 2.707738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 6.024761 0.000000 3 Te 3.203689 9.162875 0.000000 4 C 6.891106 1.442843 10.059740 0.000000 5 Cd 4.875859 10.334755 2.943167 10.965682 0.000000 6 C 6.524042 2.467900 9.673075 1.488983 10.426826 7 Cd 4.798744 9.825940 2.934800 10.976662 4.909765 8 C 5.351285 2.869337 8.422477 2.458796 9.026363 9 Cd 4.885008 10.642107 2.947155 11.493945 5.026475 10 C 4.146645 2.464126 7.308445 2.847126 8.248802 11 Te 3.041934 6.662136 4.493233 7.069877 4.072970 12 C 4.652692 1.446272 7.770109 2.446693 8.891912 13 Te 2.961967 5.784343 4.585830 7.048211 6.555055 14 S 2.945554 3.877964 6.069922 4.399880 7.270439 15 Te 3.072388 7.205178 4.486689 7.970828 6.658468 16 C 8.200511 2.543754 11.321439 1.474125 12.075661 17 Te 6.453405 10.892494 5.102117 11.497705 2.886977 18 O 9.285450 3.412719 12.434327 2.437577 13.278932 19 Te 6.300349 11.384652 5.002513 11.719524 2.878079 20 O 8.227200 3.168843 11.217524 2.321969 11.687857 21 Cd 4.405809 8.696961 4.812144 8.911095 3.909598 22 H 6.483842 1.102700 9.565820 2.243157 10.977126 23 Cd 4.680990 8.036458 4.965576 8.625538 3.946529 24 H 7.198553 3.321297 10.328432 2.273734 11.109316 25 H 5.507429 3.892465 8.390897 3.378167 8.648342 26 Te 6.325590 10.546766 5.107134 11.858566 7.608768 27 Te 6.360548 10.339298 5.089984 11.462078 5.806170 28 H 4.373261 2.228922 7.312937 3.341779 8.435143 29 Te 6.327583 11.697562 5.017038 12.258022 5.894219 30 Te 6.477815 11.480903 5.116224 12.498397 7.683421 31 H 9.108616 3.966475 12.049732 3.207503 12.471006 32 Cd 4.548142 7.454946 4.954621 8.540053 5.810869 33 Cd 4.547445 7.814952 5.007480 9.146189 7.740680 34 Cd 4.736537 8.751922 5.005513 9.803104 7.825827 35 Cd 4.438428 9.000779 4.827274 9.432837 5.904474 36 Cd 6.904563 11.265883 5.245025 12.146571 4.417606 37 Cd 6.695011 12.167085 5.061575 12.596748 4.384471 38 Te 5.931859 7.512662 6.754487 8.250479 6.488911 39 Te 5.525643 8.959186 6.456144 8.985170 6.388084 40 Cd 6.925924 11.729488 5.284485 12.937530 7.936934 41 Te 5.991506 8.337544 6.826785 9.586313 9.709039 6 7 8 9 10 6 C 0.000000 7 Cd 10.975095 0.000000 8 C 1.431516 9.875316 0.000000 9 Cd 10.931532 4.874093 9.798412 0.000000 10 C 2.418648 8.564725 1.464344 8.746367 0.000000 11 Te 6.487905 6.372892 5.073025 6.663456 4.496426 12 C 2.837608 8.533775 2.463965 9.383224 1.452467 13 Te 7.307471 4.163481 6.465849 6.546449 5.040391 14 S 3.760672 7.647701 2.730494 7.179463 1.694476 15 Te 7.376303 6.335375 6.490001 4.046990 5.463793 16 C 2.598766 12.104094 3.635980 12.892934 4.198743 17 Te 11.186889 5.788428 9.823296 7.676920 9.127744 18 O 3.475220 13.158231 4.698720 13.904988 5.278909 19 Te 10.849516 7.551513 9.441367 5.880923 9.019773 20 O 3.196771 11.959226 3.819458 13.041052 4.418000 21 Cd 7.944193 7.529836 6.562012 5.881209 6.260123 22 H 3.370456 9.995703 3.899119 10.940779 3.351773 23 Cd 8.442971 5.703080 7.149663 7.792988 6.453097 24 H 1.099687 11.772745 2.217574 11.350987 3.259531 25 H 2.262912 10.046090 1.099395 9.825286 2.231127 26 Te 12.029818 2.865741 11.161536 5.804218 9.730658 27 Te 11.679648 2.869655 10.603911 7.566872 9.385348 28 H 3.861597 7.791877 3.340063 9.173435 2.225589 29 Te 11.378417 7.534434 10.235154 2.880287 9.518231 30 Te 12.122102 5.741388 11.215973 2.889038 10.022229 31 H 4.158669 12.656900 4.820578 13.952243 5.390375 32 Cd 8.839710 3.899801 7.839308 7.678288 6.652047 33 Cd 9.364272 3.972099 8.662714 5.815148 7.207233 34 Cd 9.538044 5.690009 8.805447 3.956805 7.562093 35 Cd 8.474340 7.521557 7.390384 3.897372 6.785537 36 Cd 12.126769 4.388895 10.879130 7.892044 9.902341 37 Cd 11.662478 7.763751 10.351869 4.377925 9.803483 38 Te 8.550823 6.399958 7.551333 9.641162 6.773183 39 Te 7.758226 9.286746 6.625242 6.374204 6.560862 40 Cd 12.849921 4.360562 11.954643 4.442634 10.597712 41 Te 9.726121 6.454507 9.287876 6.518138 7.938760 11 12 13 14 15 11 Te 0.000000 12 C 5.280596 0.000000 13 Te 5.061262 4.624139 0.000000 14 S 3.973511 2.779250 4.596447 0.000000 15 Te 5.547655 6.175059 5.062124 3.816661 0.000000 16 C 8.120425 3.651406 8.137964 5.819668 9.433137 17 Te 4.917053 9.498021 7.260340 8.630822 8.938362 18 O 9.333697 4.696917 9.117446 6.829698 10.319249 19 Te 4.956407 10.017656 8.705721 7.945477 7.309693 20 O 7.720398 3.885796 8.142155 6.109579 9.850659 21 Cd 2.916339 7.413940 7.175990 5.221823 5.459415 22 H 7.486980 2.216383 5.862607 4.521422 7.457437 23 Cd 2.885773 6.689530 5.272286 6.295878 7.628567 24 H 7.228025 3.809005 8.165779 4.301433 7.660277 25 H 4.648440 3.349466 6.943112 3.147808 6.776614 26 Te 8.647485 9.479148 4.972027 8.792824 6.927746 27 Te 7.003817 9.101334 5.040237 8.926533 8.658130 28 H 5.024150 1.098785 3.848915 3.245859 6.316472 29 Te 7.338124 10.495761 8.714780 7.881519 4.949381 30 Te 8.946223 10.412848 7.259284 8.485593 4.895051 31 H 8.544620 4.752705 8.835020 7.084624 10.804879 32 Cd 5.074793 6.243324 2.929930 6.513108 7.322869 33 Cd 7.330456 6.875826 2.936483 6.353723 5.000128 34 Cd 7.653827 7.828923 5.299499 6.132405 2.880573 35 Cd 5.492252 7.890026 7.188384 5.151871 2.906256 36 Cd 6.421549 9.918998 6.631144 9.434007 9.396650 37 Cd 6.527958 10.851920 9.226037 8.381123 6.507198 38 Te 4.955902 6.409880 5.080369 7.135278 8.988736 39 Te 5.075774 7.926827 8.471133 5.316076 5.060544 40 Cd 9.421064 10.652034 6.619866 9.312781 6.393239 41 Te 9.021517 7.709660 5.145607 6.949297 4.935787 16 17 18 19 20 16 C 0.000000 17 Te 12.347584 0.000000 18 O 1.234520 13.573120 0.000000 19 Te 12.848286 4.918811 14.028365 0.000000 20 O 1.375290 11.674610 2.292532 12.503309 0.000000 21 Cd 10.076381 5.842840 11.220843 2.981860 9.849833 22 H 3.054466 11.567541 3.606282 12.162475 3.851568 23 Cd 9.415104 2.973035 10.634962 5.869179 8.732295 24 H 3.147279 12.030740 3.715476 11.319071 3.931506 25 H 4.336715 9.395256 5.413283 8.832109 4.264493 26 Te 13.004298 8.646128 13.900711 10.025933 13.095113 27 Te 12.330048 5.158173 13.401327 8.682738 11.915053 28 H 4.325781 8.833200 5.381415 9.840295 4.320144 29 Te 13.673110 8.780778 14.669100 5.247024 13.849934 30 Te 13.914786 10.075547 14.785722 8.769547 14.269715 31 H 1.984094 12.287248 2.440685 13.346085 1.004123 32 Cd 9.356222 5.345707 10.434445 8.390193 8.930326 33 Cd 10.332674 8.978189 11.156600 9.863350 10.598282 34 Cd 11.211822 10.003202 12.003837 9.047288 11.694669 35 Cd 10.850365 8.560011 11.812178 5.406957 11.102995 36 Cd 12.980525 2.782996 14.150027 7.102715 12.374402 37 Cd 13.892885 7.076749 14.996544 2.792829 13.806488 38 Te 8.747715 5.077221 9.871718 8.653846 7.945223 39 Te 10.247143 8.623707 11.230794 4.994777 10.340868 40 Cd 14.240200 9.712123 15.121340 9.785923 14.480070 41 Te 10.845025 11.384011 11.469392 11.346760 11.437118 21 22 23 24 25 21 Cd 0.000000 22 H 9.525576 0.000000 23 Cd 5.169629 8.743172 0.000000 24 H 8.359057 4.046091 9.365166 0.000000 25 H 5.957828 4.953863 6.821729 2.834988 0.000000 26 Te 9.758595 10.421793 8.300837 12.753287 11.570224 27 Te 8.793323 10.544257 5.148389 12.630661 10.716875 28 H 7.440692 2.748776 6.003423 4.874511 4.050450 29 Te 5.406980 12.149134 9.043744 11.589328 10.056484 30 Te 8.536130 11.509756 9.974489 12.481976 11.489098 31 H 10.748711 4.487913 9.342700 4.813303 5.222796 32 Cd 7.525367 7.728344 3.619588 9.837043 8.026082 33 Cd 8.713123 7.609248 7.689547 10.034589 9.236308 34 Cd 7.847670 8.687941 9.026513 9.887129 9.266410 35 Cd 3.877199 9.515446 7.858083 8.628906 7.252213 36 Cd 7.839734 11.718111 4.104642 13.059134 10.707533 37 Cd 4.191559 12.806401 7.891259 11.978778 9.914835 38 Te 7.695455 8.034896 2.801643 9.612569 7.496757 39 Te 2.819239 9.724611 7.755160 7.807732 6.112553 40 Cd 9.728549 11.644782 9.692044 13.396574 12.309647 41 Te 9.927500 7.936904 10.016266 10.140711 10.001193 26 27 28 29 30 26 Te 0.000000 27 Te 4.751071 0.000000 28 H 8.792384 8.144701 0.000000 29 Te 8.681571 10.004055 10.526745 0.000000 30 Te 5.141441 8.602305 10.213283 4.907101 0.000000 31 H 13.766641 12.440866 5.075134 14.817521 15.155952 32 Cd 5.695438 2.987800 5.244131 9.844571 8.903998 33 Cd 2.990851 5.824427 6.331545 8.382555 5.338326 34 Cd 5.097545 8.326848 7.735397 5.871256 2.970116 35 Cd 8.759390 9.780002 8.108126 2.981886 5.819889 36 Cd 6.975747 2.783322 9.051516 9.755155 9.675559 37 Cd 9.671970 9.653038 10.787995 2.790045 7.066067 38 Te 8.480042 4.937185 5.459293 11.323868 11.309721 39 Te 10.991303 11.025711 8.302918 4.999625 8.603489 40 Cd 2.784186 6.938181 10.192394 7.118939 2.785106 41 Te 4.937019 8.592488 7.517625 8.658214 5.100449 31 32 33 34 35 31 H 0.000000 32 Cd 9.464407 0.000000 33 Cd 11.306908 5.103319 0.000000 34 Cd 12.570426 7.671740 3.573723 0.000000 35 Cd 12.091118 8.734849 7.484844 5.159033 0.000000 36 Cd 12.916523 4.263804 7.916063 9.701501 9.724574 37 Cd 14.729560 9.592935 9.603185 7.893839 4.189555 38 Te 8.328295 2.803692 7.726466 9.982722 9.934724 39 Te 11.312115 9.598677 9.552702 7.742723 2.822520 40 Cd 15.263883 7.821991 4.282435 4.089135 7.835490 41 Te 12.188623 7.757662 2.797963 2.799076 7.673000 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.639379 0.000000 38 Te 4.863327 10.517081 0.000000 39 Te 10.440794 4.782730 10.019056 0.000000 40 Cd 8.557479 8.668751 10.501184 10.439778 0.000000 41 Te 10.583409 10.532470 10.208910 9.988674 4.890068 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 0.342743 0.044873 1.748595 2 6 0 2.363587 -1.487318 7.213604 3 52 0 -0.374043 0.175797 -1.371133 4 6 0 3.017804 -0.530775 8.073151 5 48 0 1.786382 1.769254 -2.577653 6 6 0 2.701641 0.892721 7.771873 7 48 0 -0.317071 -2.648156 -2.168060 8 6 0 2.742375 1.232582 6.381883 9 48 0 -3.097300 1.296695 -1.485960 10 6 0 2.022295 0.281643 5.532469 11 52 0 2.938313 1.573334 1.324110 12 6 0 2.275151 -1.119943 5.817568 13 52 0 0.635719 -2.899765 1.877118 14 16 0 0.750673 0.832544 4.557413 15 52 0 -2.458045 1.057747 2.503073 16 6 0 4.128403 -0.927039 8.957793 17 52 0 4.332622 0.611174 -3.291901 18 8 0 4.078240 -1.231315 10.153176 19 52 0 1.664098 4.636357 -2.358314 20 8 0 5.303233 -0.904202 8.243178 21 48 0 1.656170 4.082295 0.571608 22 1 0 1.791164 -2.347778 7.598168 23 48 0 4.489432 -0.127413 -0.416343 24 1 0 2.255930 1.564429 8.519846 25 1 0 3.299139 2.067100 5.932145 26 52 0 -2.472119 -4.470764 -1.671736 27 52 0 2.119521 -4.022811 -2.807014 28 1 0 2.575254 -1.812030 5.018643 29 52 0 -3.438488 4.145962 -1.238321 30 52 0 -5.459043 -0.323966 -1.108908 31 1 0 6.036990 -1.408133 8.707848 32 48 0 2.849116 -3.326309 0.005374 33 48 0 -2.091701 -3.757804 1.207875 34 48 0 -4.282640 -0.954585 1.544389 35 48 0 -2.114546 3.724536 1.400091 36 48 0 3.631682 -1.995567 -3.969138 37 48 0 -1.093509 5.072122 -2.433166 38 52 0 5.509356 -2.578368 0.479078 39 52 0 -0.109033 5.531410 2.224555 40 48 0 -4.673477 -2.814802 -2.076090 41 52 0 -4.400818 -3.472224 2.761907 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0099513 0.0096120 0.0081782 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3899.5713995845 Hartrees. Warning! Te atom 17 may be hypervalent but has no d functions. Warning! Te atom 19 may be hypervalent but has no d functions. Warning! Te atom 26 may be hypervalent but has no d functions. Warning! Te atom 27 may be hypervalent but has no d functions. Warning! Te atom 29 may be hypervalent but has no d functions. Warning! Te atom 30 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15954 LenP2D= 42488. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 1.5208 S= 0.8307 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) = -1160.55569999 A.U. after 39 cycles Convg = 0.3262D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 1.1694 S= 0.6914 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.1694, after 0.8437 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15954 LenP2D= 42488. 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 -0.002313938 -0.000386282 -0.003054675 2 6 0.009676949 0.012645447 0.017510750 3 52 0.000127321 0.002686429 0.012434060 4 6 -0.027728313 -0.043619625 0.034103850 5 48 -0.003670352 -0.000247376 -0.002534787 6 6 0.016692929 0.018909833 0.000972212 7 48 0.002180750 -0.003944543 -0.001452706 8 6 -0.006568566 -0.012342825 -0.004712622 9 48 0.001103253 0.002497530 -0.004093923 10 6 0.026304157 0.024354245 -0.016435185 11 52 -0.000961431 -0.004340511 0.002752993 12 6 -0.017786982 0.003164741 -0.013273350 13 52 -0.001511347 0.003896623 0.004015445 14 16 0.005902503 -0.002144104 0.013367755 15 52 0.005547323 -0.000614871 0.002815729 16 6 -0.010712669 -0.011121929 -0.017421156 17 52 0.006703419 0.000560541 0.007357548 18 8 -0.004868333 0.002035513 -0.007415037 19 52 0.006169774 0.000885322 0.007618879 20 8 0.005882691 0.020827655 -0.006324486 21 48 -0.004434914 -0.003033055 -0.006425170 22 1 0.017680047 0.026585941 -0.007753284 23 48 -0.001269971 0.000898380 -0.005878209 24 1 0.026049609 0.010862481 -0.014816682 25 1 -0.015401602 -0.024580322 0.002807487 26 52 -0.002542889 0.006908296 0.007283172 27 52 -0.003083030 0.006547810 0.007175080 28 1 -0.024185031 -0.012200487 0.007149655 29 52 -0.001628055 -0.003715496 0.009207371 30 52 -0.001994946 -0.004016795 0.009051793 31 1 0.000168411 -0.014554061 0.008862563 32 48 0.000023494 -0.002418081 -0.006820344 33 48 0.000861094 -0.001545377 -0.007052547 34 48 -0.001312857 -0.000302769 -0.005975239 35 48 0.002714022 0.001585170 -0.007849080 36 48 -0.003375285 -0.005775176 -0.007897705 37 48 -0.003633306 0.003656692 -0.009321298 38 52 0.000162061 0.000044425 0.003175568 39 52 -0.000201163 0.002012319 0.004480961 40 48 0.004763706 -0.001422479 -0.008956398 41 52 0.000471466 0.000760772 0.003321013 ------------------------------------------------------------------- Cartesian Forces: Max 0.043619625 RMS 0.010792127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021231716 RMS 0.004782483 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.99D-02 DEPred=-6.72D-02 R= 1.19D+00 SS= 1.41D+00 RLast= 7.75D-01 DXNew= 8.4853D-01 2.3237D+00 Trust test= 1.19D+00 RLast= 7.75D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00135 0.00230 0.00238 0.00247 0.00280 Eigenvalues --- 0.00306 0.00341 0.00371 0.00561 0.00636 Eigenvalues --- 0.00951 0.01174 0.01184 0.01269 0.01315 Eigenvalues --- 0.01328 0.01381 0.01397 0.01771 0.01821 Eigenvalues --- 0.01843 0.02000 0.02376 0.02478 0.02556 Eigenvalues --- 0.02596 0.02967 0.03202 0.03300 0.03326 Eigenvalues --- 0.03606 0.04258 0.04385 0.04656 0.05066 Eigenvalues --- 0.05727 0.05735 0.06183 0.06314 0.06392 Eigenvalues --- 0.06409 0.06616 0.06649 0.06824 0.06849 Eigenvalues --- 0.06875 0.06910 0.06963 0.07022 0.07098 Eigenvalues --- 0.07155 0.07336 0.07343 0.07471 0.07586 Eigenvalues --- 0.07645 0.07670 0.07696 0.07856 0.07981 Eigenvalues --- 0.08136 0.08213 0.08238 0.08296 0.08540 Eigenvalues --- 0.08677 0.08778 0.08876 0.09136 0.09220 Eigenvalues --- 0.09994 0.10090 0.10250 0.10864 0.11002 Eigenvalues --- 0.11497 0.11685 0.12031 0.12670 0.13659 Eigenvalues --- 0.13922 0.15041 0.15109 0.15173 0.15291 Eigenvalues --- 0.15362 0.15615 0.15873 0.15985 0.16038 Eigenvalues --- 0.16697 0.16899 0.17257 0.17641 0.22851 Eigenvalues --- 0.23636 0.23751 0.23909 0.24088 0.24433 Eigenvalues --- 0.24961 0.25022 0.26996 0.27408 0.27554 Eigenvalues --- 0.27749 0.28100 0.28482 0.28526 0.36517 Eigenvalues --- 0.37220 0.37231 0.37233 0.40111 0.54040 Eigenvalues --- 0.57964 0.81051 RFO step: Lambda=-3.30436602D-02 EMin= 1.35283157D-03 Quartic linear search produced a step of 0.55982. Iteration 1 RMS(Cart)= 0.07664165 RMS(Int)= 0.01128402 Iteration 2 RMS(Cart)= 0.01492106 RMS(Int)= 0.00189468 Iteration 3 RMS(Cart)= 0.00047379 RMS(Int)= 0.00184026 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00184026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.05410 0.00416 0.05021 0.00241 0.05244 6.10654 R2 5.74842 -0.00105 0.02174 -0.03064 -0.00888 5.73954 R3 5.59731 0.00157 0.02295 -0.00339 0.01969 5.61700 R4 5.56629 0.00360 0.05503 0.01190 0.06693 5.63322 R5 5.80597 -0.00154 0.02275 -0.03530 -0.01253 5.79345 R6 2.72658 0.00585 0.02746 -0.00128 0.02540 2.75197 R7 2.73306 -0.01417 0.00828 -0.06929 -0.05989 2.67317 R8 2.08380 -0.00836 -0.00740 -0.01901 -0.02640 2.05740 R9 5.56178 -0.00104 0.00980 -0.01314 -0.00372 5.55806 R10 5.54597 -0.00106 0.00844 -0.01517 -0.00707 5.53889 R11 5.56932 -0.00132 0.00853 -0.01422 -0.00609 5.56322 R12 2.81377 -0.00846 0.05233 -0.05453 -0.00385 2.80992 R13 2.78569 0.01509 0.04668 0.02631 0.07299 2.85868 R14 5.45560 -0.00077 0.01750 -0.01491 0.00269 5.45829 R15 5.43878 -0.00032 0.01912 -0.01222 0.00700 5.44578 R16 2.70517 -0.00664 0.01370 -0.03489 -0.02234 2.68284 R17 2.07811 -0.00628 -0.00832 -0.01314 -0.02146 2.05665 R18 5.41547 -0.00017 0.01936 -0.01084 0.00864 5.42411 R19 5.42286 0.00011 0.02173 -0.00988 0.01199 5.43486 R20 2.76721 0.01050 0.04923 0.00794 0.05799 2.82520 R21 2.07756 -0.00816 -0.00754 -0.01854 -0.02608 2.05148 R22 5.44295 -0.00026 0.01964 -0.01181 0.00791 5.45087 R23 5.45949 -0.00084 0.01671 -0.01518 0.00163 5.46112 R24 2.74476 0.01391 0.05051 0.01425 0.06638 2.81115 R25 3.20210 0.01324 0.01398 0.03252 0.04649 3.24859 R26 5.51108 -0.00099 0.00812 -0.01556 -0.00751 5.50357 R27 5.45332 0.00165 0.01544 0.00108 0.01641 5.46973 R28 2.07640 -0.00694 -0.00865 -0.01485 -0.02350 2.05291 R29 5.53677 -0.00167 0.00572 -0.02130 -0.01579 5.52098 R30 5.54915 -0.00149 0.00724 -0.02081 -0.01377 5.53538 R31 5.44349 0.00158 0.01653 -0.00081 0.01563 5.45913 R32 5.49203 -0.00129 0.00627 -0.01735 -0.01117 5.48086 R33 2.33291 0.00850 0.01319 0.00850 0.02169 2.35460 R34 2.59892 0.00891 0.02245 0.01149 0.03394 2.63286 R35 5.61822 0.00410 0.03752 0.00885 0.04622 5.66444 R36 5.25910 -0.00083 0.00911 -0.01193 -0.00216 5.25694 R37 5.63490 0.00429 0.03816 0.01064 0.04878 5.68368 R38 5.27768 -0.00182 0.00582 -0.01791 -0.01155 5.26613 R39 1.89752 -0.01605 -0.01228 -0.02637 -0.03865 1.85887 R40 5.32759 -0.00316 -0.00758 -0.02077 -0.02853 5.29906 R41 6.84003 0.00251 0.02028 0.00097 0.02042 6.86045 R42 5.29434 -0.00108 -0.00198 -0.00809 -0.00992 5.28442 R43 5.65189 0.00433 0.03824 0.01171 0.04986 5.70175 R44 5.26135 -0.00128 0.00808 -0.01461 -0.00588 5.25547 R45 5.64612 0.00419 0.03826 0.01031 0.04851 5.69464 R46 5.25972 -0.00134 0.00724 -0.01502 -0.00711 5.25261 R47 5.63495 0.00436 0.03838 0.01090 0.04924 5.68419 R48 5.27242 -0.00180 0.00559 -0.01775 -0.01162 5.26080 R49 5.61271 0.00415 0.03775 0.00924 0.04686 5.65957 R50 5.26309 -0.00100 0.00956 -0.01320 -0.00300 5.26009 R51 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0.00417 0.01310 0.02270 0.03564 -0.55040 D93 -1.80201 -0.00097 -0.00192 -0.00362 -0.00526 -1.80727 D94 2.84124 0.00396 0.01242 0.01977 0.03201 2.87325 D95 -0.79190 0.01233 0.07955 0.06904 0.15215 -0.63974 D96 2.12403 0.01033 0.06893 0.04064 0.10889 2.23293 D97 2.28117 0.00918 0.07488 0.02242 0.10144 2.38261 D98 -1.08609 0.00718 0.06426 -0.00598 0.05818 -1.02791 D99 -1.03740 0.00061 -0.00094 0.00161 0.00043 -1.03697 D100 0.56453 -0.00432 -0.01556 -0.02207 -0.03748 0.52704 D101 1.82121 0.00149 0.00415 0.00698 0.01083 1.83204 D102 -2.86005 -0.00344 -0.01047 -0.01670 -0.02708 -2.88713 D103 1.02775 -0.00026 0.00211 0.00003 0.00252 1.03026 D104 -0.53144 0.00425 0.01593 0.02166 0.03742 -0.49402 D105 -1.81969 -0.00116 -0.00297 -0.00559 -0.00813 -1.82782 D106 2.90431 0.00336 0.01085 0.01605 0.02677 2.93109 D107 0.70763 -0.01004 -0.07192 -0.01890 -0.09586 0.61177 D108 -2.23329 -0.00900 -0.05646 -0.09607 -0.15723 -2.39052 D109 -2.19710 -0.00879 -0.06045 0.00740 -0.05391 -2.25101 D110 1.14517 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D128 -3.13938 -0.00133 -0.00565 -0.00373 -0.00982 3.13398 D129 1.68900 0.00130 0.00643 0.00302 0.00909 1.69809 D130 -0.27223 0.00043 0.00374 -0.00013 0.00360 -0.26863 D131 -1.21072 0.00173 0.00725 0.00554 0.01306 -1.19765 D132 -0.23143 0.00084 0.00434 0.00145 0.00568 -0.22575 D133 -2.19266 -0.00004 0.00165 -0.00170 0.00019 -2.19247 D134 -3.13115 0.00127 0.00516 0.00397 0.00965 -3.12149 D135 -1.69054 -0.00143 -0.00650 -0.00460 -0.01077 -1.70131 D136 0.34298 -0.00054 -0.00442 -0.00007 -0.00451 0.33847 D137 1.21779 -0.00206 -0.00945 -0.00587 -0.01558 1.20221 D138 0.21798 -0.00027 -0.00213 0.00178 -0.00029 0.21769 D139 2.25150 0.00062 -0.00005 0.00630 0.00597 2.25747 D140 3.12631 -0.00089 -0.00508 0.00051 -0.00510 3.12121 D141 1.78446 0.00045 0.00380 -0.00049 0.00310 1.78756 D142 -1.03318 0.00045 0.00583 -0.00285 0.00297 -1.03021 D143 -0.20310 0.00010 0.00205 -0.00268 -0.00063 -0.20373 D144 -3.02073 0.00010 0.00409 -0.00503 -0.00076 -3.02150 D145 -2.85581 -0.00491 -0.04848 0.03419 -0.01437 -2.87018 D146 0.29379 -0.00506 -0.04209 0.00290 -0.03911 0.25468 D147 -0.44143 -0.00164 -0.00509 -0.00605 -0.01075 -0.45218 D148 1.52296 -0.00117 -0.00347 -0.00493 -0.00808 1.51488 D149 2.45205 -0.00105 -0.00463 -0.00341 -0.00815 2.44390 D150 -2.22714 0.00222 0.00482 0.01244 0.01769 -2.20945 D151 -0.26275 0.00269 0.00644 0.01355 0.02037 -0.24239 D152 0.66634 0.00280 0.00527 0.01507 0.02030 0.68664 D153 -0.86056 0.00180 0.00840 0.00725 0.01518 -0.84538 D154 0.61826 0.00033 0.00335 0.00048 0.00477 0.62303 D155 0.46188 0.00131 0.00472 0.00416 0.00856 0.47045 D156 -2.39050 0.00081 0.00384 -0.00107 0.00255 -2.38795 D157 2.22482 -0.00254 -0.00503 -0.01291 -0.01833 2.20650 D158 -0.62755 -0.00304 -0.00590 -0.01815 -0.02435 -0.65190 D159 0.85744 -0.00132 -0.00687 -0.00464 -0.01096 0.84648 D160 -0.61127 -0.00053 -0.00402 -0.00074 -0.00562 -0.61689 D161 -1.41020 0.00244 0.00807 0.01519 0.02311 -1.38709 D162 1.41069 0.00237 0.00636 0.01766 0.02376 1.43445 D163 0.01187 0.00000 0.00053 -0.00055 -0.00002 0.01185 D164 2.15887 -0.00060 -0.00205 -0.00346 -0.00546 2.15341 D165 -2.09132 0.00032 0.00245 0.00089 0.00324 -2.08808 D166 0.05568 -0.00028 -0.00013 -0.00202 -0.00220 0.05348 D167 -0.46904 -0.00165 -0.00662 -0.00610 -0.01231 -0.48135 D168 1.56520 -0.00151 -0.00399 -0.00731 -0.01098 1.55423 D169 2.45790 -0.00110 -0.00531 -0.00490 -0.01030 2.44760 D170 -2.22562 0.00207 0.00375 0.01131 0.01545 -2.21016 D171 -0.19137 0.00221 0.00638 0.01010 0.01679 -0.17459 D172 0.70133 0.00262 0.00506 0.01251 0.01746 0.71879 D173 -0.90330 0.00184 0.00730 0.00834 0.01513 -0.88816 D174 0.60433 0.00011 0.00216 -0.00001 0.00304 0.60737 D175 0.44075 0.00168 0.00692 0.00611 0.01257 0.45332 D176 -1.58207 0.00161 0.00447 0.00734 0.01150 -1.57057 D177 -2.46717 0.00120 0.00573 0.00482 0.01059 -2.45658 D178 2.20998 -0.00209 -0.00347 -0.01126 -0.01523 2.19475 D179 0.18717 -0.00216 -0.00592 -0.01003 -0.01630 0.17087 D180 -0.69794 -0.00257 -0.00466 -0.01255 -0.01721 -0.71514 D181 0.87622 -0.00176 -0.00737 -0.00787 -0.01474 0.86149 D182 -0.59662 -0.00030 -0.00302 -0.00081 -0.00478 -0.60140 D183 -0.45367 -0.00104 -0.00399 -0.00282 -0.00648 -0.46014 D184 2.38203 -0.00057 -0.00368 0.00277 -0.00065 2.38138 D185 -2.21298 0.00260 0.00529 0.01345 0.01913 -2.19385 D186 0.62272 0.00307 0.00560 0.01905 0.02495 0.64768 D187 -0.84938 0.00131 0.00724 0.00461 0.01134 -0.83805 D188 0.61282 0.00048 0.00397 0.00023 0.00507 0.61789 D189 0.42701 0.00152 0.00492 0.00524 0.00978 0.43679 D190 -1.52323 0.00106 0.00361 0.00380 0.00707 -1.51616 D191 -2.47171 0.00105 0.00596 0.00213 0.00822 -2.46349 D192 2.22569 -0.00225 -0.00515 -0.01282 -0.01835 2.20734 D193 0.27546 -0.00271 -0.00646 -0.01426 -0.02106 0.25440 D194 -0.67302 -0.00272 -0.00412 -0.01593 -0.01991 -0.69293 D195 0.85665 -0.00193 -0.00853 -0.00806 -0.01610 0.84055 D196 -0.62560 -0.00017 -0.00280 0.00060 -0.00309 -0.62869 D197 -0.05116 0.00015 0.00033 0.00114 0.00147 -0.04969 D198 2.04059 -0.00004 -0.00193 0.00067 -0.00115 2.03944 D199 -2.15365 0.00045 0.00209 0.00300 0.00503 -2.14861 D200 -0.06189 0.00026 -0.00016 0.00253 0.00241 -0.05948 D201 1.39566 -0.00259 -0.00875 -0.01605 -0.02469 1.37098 D202 -1.40837 -0.00245 -0.00634 -0.01859 -0.02472 -1.43309 Item Value Threshold Converged? Maximum Force 0.021232 0.000450 NO RMS Force 0.004782 0.000300 NO Maximum Displacement 0.560470 0.001800 NO RMS Displacement 0.084585 0.001200 NO Predicted change in Energy=-7.757721D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.501403 -0.364793 2.322748 2 6 0 -0.104602 0.518084 -3.575692 3 52 0 0.722293 0.101466 5.512735 4 6 0 0.714354 -0.212094 -4.533245 5 48 0 3.612044 0.308541 6.019802 6 6 0 1.504343 -1.401240 -4.117485 7 48 0 -0.718617 2.626820 5.883488 8 6 0 1.987404 -1.402572 -2.782500 9 48 0 -0.702416 -2.186425 6.697005 10 6 0 1.081952 -0.725634 -1.804221 11 52 0 3.507958 -0.130396 1.961526 12 6 0 0.335320 0.487969 -2.231594 13 52 0 -1.039569 2.113158 1.756843 14 16 0 0.638901 -1.595148 -0.388989 15 52 0 -1.221079 -2.866836 2.737138 16 6 0 1.002894 0.420361 -5.876807 17 52 0 5.095875 2.756729 5.635764 18 8 0 0.405541 0.265797 -6.959301 19 52 0 5.183259 -2.101127 6.191456 20 8 0 2.090279 1.279882 -5.735510 21 48 0 4.166178 -2.575125 3.400943 22 1 0 -1.091541 0.902838 -3.827182 23 48 0 4.107858 2.570499 2.811920 24 1 0 1.564838 -2.278210 -4.759149 25 1 0 2.970842 -1.743842 -2.474435 26 52 0 -3.579480 2.840522 5.975707 27 52 0 0.482706 5.201977 5.439890 28 1 0 0.254226 1.354681 -1.581676 29 52 0 0.640571 -4.728740 6.927671 30 52 0 -3.574320 -2.265638 7.009098 31 1 0 2.170866 1.895881 -6.498175 32 48 0 0.849364 4.161386 2.635653 33 48 0 -3.508479 1.574040 3.238065 34 48 0 -3.623383 -1.922532 4.034308 35 48 0 0.860510 -4.491298 3.937190 36 48 0 3.111462 4.638448 6.145612 37 48 0 3.259137 -3.831710 7.225205 38 52 0 3.262400 4.817531 1.378092 39 52 0 3.303108 -5.154466 2.718802 40 48 0 -4.168248 0.442598 7.255426 41 52 0 -5.491152 -0.320380 2.708875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.994857 0.000000 3 Te 3.231441 9.135472 0.000000 4 C 6.860999 1.456282 10.050876 0.000000 5 Cd 4.878286 10.292272 2.941200 10.956024 0.000000 6 C 6.599751 2.562430 9.778082 1.486945 10.494300 7 Cd 4.808021 9.710812 2.931056 10.891335 4.914023 8 C 5.417447 2.948654 8.524879 2.470425 9.113061 9 Cd 4.888931 10.639551 2.943931 11.490158 5.029714 10 C 4.183194 2.468371 7.372334 2.801147 8.287715 11 Te 3.037235 6.643185 4.519378 7.070570 4.083270 12 C 4.636465 1.414581 7.763618 2.435438 8.880013 13 Te 2.972387 5.643966 4.610617 6.931685 6.562542 14 S 2.980972 3.895334 6.141319 4.369599 7.316844 15 Te 3.065760 7.249554 4.504604 7.978222 6.649660 16 C 8.252313 2.555627 11.397461 1.512751 12.179880 17 Te 6.467546 10.812374 5.117986 11.463873 2.888402 18 O 9.303938 3.431137 12.477141 2.491886 13.369391 19 Te 6.316766 11.411351 5.021185 11.771099 2.881784 20 O 8.376455 3.172169 11.392238 2.358941 11.893134 21 Cd 4.413462 8.745338 4.846045 8.969411 3.934592 22 H 6.478116 1.088729 9.548101 2.236706 10.928860 23 Cd 4.675655 7.922047 4.985236 8.556293 3.956361 24 H 7.412511 3.465092 10.577540 2.245705 11.272449 25 H 5.568920 3.973341 8.500355 3.417117 8.762162 26 Te 6.346003 10.425819 5.120743 11.755575 7.624361 27 Te 6.380114 10.176665 5.106655 11.350298 5.837360 28 H 4.273431 2.191975 7.219439 3.373168 8.375668 29 Te 6.345765 11.764570 5.033847 12.319016 5.918452 30 Te 6.495122 11.481543 5.128661 12.483407 7.697332 31 H 9.257776 3.951833 12.230300 3.228921 12.700251 32 Cd 4.550306 7.263919 4.977620 8.398730 5.824884 33 Cd 4.547091 7.689519 5.024145 9.023073 7.748639 34 Cd 4.729677 8.732155 5.016693 9.754206 7.827597 35 Cd 4.445607 9.081231 4.857461 9.491113 5.911570 36 Cd 6.816093 11.037401 5.166514 11.971294 4.360563 37 Cd 6.607473 12.120018 4.983774 12.563387 4.326570 38 Te 5.947433 7.373054 6.766734 8.169062 6.480642 39 Te 5.563037 9.132961 6.487795 9.149911 6.390343 40 Cd 6.840237 11.568580 5.202954 12.776588 7.878939 41 Te 6.005146 8.319478 6.829823 9.537732 9.707005 6 7 8 9 10 6 C 0.000000 7 Cd 11.008465 0.000000 8 C 1.419696 9.932668 0.000000 9 Cd 11.065238 4.881536 9.884865 0.000000 10 C 2.446640 8.577988 1.495030 8.808446 0.000000 11 Te 6.525634 6.391241 5.141624 6.661775 4.518923 12 C 2.914158 8.458133 2.570413 9.378121 1.487595 13 Te 7.302754 4.170858 6.490651 6.557841 5.024019 14 S 3.832529 7.681916 2.753986 7.236024 1.719079 15 Te 7.520755 6.350768 6.550178 4.051236 5.523825 16 C 2.581646 12.088698 3.723853 12.953925 4.231491 17 Te 11.194360 5.821216 9.890882 7.692930 9.142856 18 O 3.473082 13.106312 4.767747 13.918895 5.292950 19 Te 10.968069 7.568386 9.551615 5.907962 9.090850 20 O 3.185866 12.029350 3.990791 13.205372 4.527013 21 Cd 8.061646 7.555427 6.660098 5.892225 6.326673 22 H 3.483054 9.869564 3.985746 10.975129 3.386497 23 Cd 8.400575 5.721238 7.181863 7.801342 6.428792 24 H 1.088333 11.938979 2.202827 11.678712 3.372725 25 H 2.228814 10.127669 1.085597 9.889591 2.248075 26 Te 12.071053 2.870315 11.211611 5.836777 9.745445 27 Te 11.661460 2.876003 10.653256 7.587710 9.379383 28 H 3.948192 7.635014 3.471069 9.054896 2.249970 29 Te 11.567794 7.552614 10.352042 2.884474 9.615905 30 Te 12.261356 5.775654 11.293938 2.889898 10.085984 31 H 4.121036 12.735343 4.971889 14.107931 5.485551 32 Cd 8.773636 3.919425 7.849149 7.693978 6.606780 33 Cd 9.385350 3.986220 8.678257 5.829181 7.196194 34 Cd 9.644535 5.705588 8.844216 3.961268 7.593495 35 Cd 8.651057 7.546477 7.480933 3.920682 6.869721 36 Cd 12.016315 4.334150 10.838293 7.837639 9.802659 37 Cd 11.732140 7.702943 10.376520 4.322020 9.793793 38 Te 8.483234 6.398930 7.591167 9.647072 6.753381 39 Te 8.003567 9.313319 6.787644 6.378054 6.708638 40 Cd 12.842163 4.307318 11.918752 4.385840 10.535966 41 Te 9.833840 6.445250 9.341045 6.505329 7.983606 11 12 13 14 15 11 Te 0.000000 12 C 5.294361 0.000000 13 Te 5.074981 4.520972 0.000000 14 S 3.987719 2.797630 4.601455 0.000000 15 Te 5.518466 6.193980 5.078806 3.853490 0.000000 16 C 8.247312 3.706455 8.081450 5.857553 9.484291 17 Te 4.935281 9.471297 7.287241 8.666089 8.940382 18 O 9.453207 4.733446 9.026198 6.832758 10.318925 19 Te 4.958096 10.057520 8.726372 8.013080 7.316705 20 O 7.952551 3.998054 8.162454 6.241601 9.997306 21 Cd 2.912365 7.468834 7.196030 5.269309 5.435832 22 H 7.465394 2.180355 5.713922 4.588631 7.570833 23 Cd 2.894458 6.633702 5.274310 6.295403 7.613657 24 H 7.318217 3.943603 8.277995 4.519096 8.018861 25 H 4.750732 3.462070 6.990247 3.131955 6.781874 26 Te 8.670165 9.392547 4.977853 8.830586 6.973114 27 Te 7.048785 9.005290 5.042118 8.955509 8.678335 28 H 5.034531 1.086351 3.659905 3.204991 6.216903 29 Te 7.350460 10.545111 8.739102 7.959455 4.949040 30 Te 8.955216 10.404711 7.292805 8.540051 4.914146 31 H 8.801145 4.853365 8.859990 7.201135 10.930679 32 Cd 5.093326 6.119504 2.921577 6.506185 7.327547 33 Cd 7.332465 6.772851 2.929196 6.356102 5.020409 34 Cd 7.639646 7.793803 5.305633 6.151407 2.888845 35 Cd 5.470803 7.944987 7.209927 5.210817 2.900347 36 Cd 6.356544 9.752487 6.547475 9.363348 9.312245 37 Cd 6.439561 10.799971 9.150044 8.357260 6.414519 38 Te 4.988255 6.351593 5.095490 7.150369 8.999894 39 Te 5.084949 8.071633 8.520714 5.424491 5.069699 40 Cd 9.342261 10.501796 6.543227 9.257331 6.328752 41 Te 9.032087 7.681760 5.161886 6.985653 4.971797 16 17 18 19 20 16 C 0.000000 17 Te 12.439872 0.000000 18 O 1.245999 13.668930 0.000000 19 Te 13.018308 4.890316 14.190537 0.000000 20 O 1.393250 11.854137 2.316113 12.776943 0.000000 21 Cd 10.249680 5.855546 11.381910 3.007672 10.131397 22 H 2.969917 11.457241 3.529483 12.197132 3.729324 23 Cd 9.474064 2.997492 10.700260 5.865309 8.876648 24 H 2.974429 12.077792 3.557613 11.534301 3.726848 25 H 4.486951 9.515579 5.543775 8.950984 4.533531 26 Te 12.935896 8.682417 13.777664 10.062407 13.104746 27 Te 12.296426 5.224838 13.345852 8.717533 11.952267 28 H 4.458880 8.803337 5.488845 9.831559 4.542139 29 Te 13.805767 8.806305 14.759697 5.299280 14.091180 30 Te 13.935998 10.113481 14.743257 8.797203 14.390394 31 H 1.981770 12.511163 2.446668 13.641016 0.983669 32 Cd 9.299507 5.385776 10.365122 8.405085 8.939760 33 Cd 10.235446 9.010141 11.000787 9.888159 10.581005 34 Cd 11.185786 10.024251 11.911359 9.068744 11.762259 35 Cd 10.975392 8.564891 11.898339 5.429621 11.330489 36 Cd 12.914212 2.781853 14.077671 7.050980 12.388859 37 Cd 13.958276 7.021926 15.037712 2.786718 13.981228 38 Te 8.779182 5.073097 9.919277 8.644421 8.030701 39 Te 10.500200 8.620306 11.464765 4.991710 10.693324 40 Cd 14.113708 9.685168 14.933495 9.749526 14.444190 41 Te 10.790518 11.407034 11.339674 11.368486 11.460653 21 22 23 24 25 21 Cd 0.000000 22 H 9.590913 0.000000 23 Cd 5.179555 8.596076 0.000000 24 H 8.569844 4.247820 9.343341 0.000000 25 H 6.053092 5.033666 6.917506 2.735382 0.000000 26 Te 9.795603 10.297625 8.317308 12.957722 11.633057 27 Te 8.843561 10.336318 5.193518 12.694275 10.819971 28 H 7.454745 2.656605 5.969286 5.001194 4.216381 29 Te 5.431922 12.263024 9.068648 11.976692 10.136044 30 Te 8.545751 11.559775 10.001019 12.841446 11.534679 31 H 11.043717 4.331701 9.533358 4.562293 5.484343 32 Cd 7.547682 7.493563 3.630396 9.831755 8.092304 33 Cd 8.725964 7.497320 7.693057 10.224177 9.253248 34 Cd 7.842467 8.729030 9.025167 10.216116 9.267118 35 Cd 3.858331 9.653635 7.853692 9.001120 7.287727 36 Cd 7.789818 11.448870 4.047557 13.005615 10.726538 37 Cd 4.126343 12.786696 7.822128 12.202817 9.925992 38 Te 7.717519 7.834316 2.796394 9.533992 7.614367 39 Te 2.804141 9.942523 7.767327 8.198426 6.221935 40 Cd 9.665730 11.510958 9.631544 13.587534 12.264475 41 Te 9.941169 7.973260 10.025407 10.459038 10.024884 26 27 28 29 30 26 Te 0.000000 27 Te 4.729157 0.000000 28 H 8.603433 8.009761 0.000000 29 Te 8.718302 10.042787 10.467391 0.000000 30 Te 5.209683 8.642173 10.077990 4.882500 0.000000 31 H 13.767953 12.501902 5.304561 15.049277 15.256861 32 Cd 5.702219 3.013472 5.100750 9.874177 8.944420 33 Cd 3.017234 5.825764 6.118494 8.399575 5.382207 34 Cd 5.143699 8.342317 7.570684 5.867509 2.994913 35 Cd 8.810484 9.816334 8.062315 3.007944 5.835914 36 Cd 6.930376 2.779562 8.868929 9.719112 9.649440 37 Cd 9.635693 9.617869 10.653135 2.783896 7.013944 38 Te 8.476906 4.936871 5.458998 11.349146 11.341087 39 Te 11.040709 11.073161 8.376084 4.998492 8.605287 40 Cd 2.781073 6.897770 9.923938 7.069294 2.783518 41 Te 4.931327 8.581483 7.363697 8.650429 5.094134 31 32 33 34 35 31 H 0.000000 32 Cd 9.502931 0.000000 33 Cd 11.276209 5.103730 0.000000 34 Cd 12.612961 7.679568 3.587927 0.000000 35 Cd 12.304874 8.750032 7.507673 5.168489 0.000000 36 Cd 12.971959 4.202914 7.852901 9.636503 9.658994 37 Cd 14.910425 9.526834 9.535200 7.822778 4.123046 38 Te 8.471308 2.799058 7.734633 9.994896 9.948485 39 Te 11.659418 9.633944 9.588542 7.755787 2.809012 40 Cd 15.213741 7.768405 4.225476 4.033153 7.787325 41 Te 12.181465 7.764904 2.792823 2.795036 7.697332 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.539959 0.000000 38 Te 4.773269 10.440216 0.000000 39 Te 10.376941 4.696731 10.061804 0.000000 40 Cd 8.475318 8.569520 10.435402 10.379270 0.000000 41 Te 10.507431 10.454388 10.236883 10.035312 4.796180 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 0.342257 0.011812 1.743516 2 6 0 2.571195 -1.780791 7.011980 3 52 0 -0.401269 0.203590 -1.395370 4 6 0 3.105377 -0.820941 7.968064 5 48 0 1.649009 1.986500 -2.521538 6 6 0 2.850888 0.636140 7.815887 7 48 0 -0.148016 -2.580559 -2.275976 8 6 0 2.713577 1.117311 6.487296 9 48 0 -3.190464 1.144373 -1.440637 10 6 0 2.077903 0.143890 5.547357 11 52 0 2.812889 1.741553 1.384673 12 6 0 2.382439 -1.304867 5.693304 13 52 0 0.839259 -2.918670 1.762220 14 16 0 0.735300 0.685835 4.620564 15 52 0 -2.504852 0.823970 2.539287 16 6 0 4.172685 -1.276252 8.938610 17 52 0 4.279211 1.063708 -3.278740 18 8 0 4.044188 -1.683031 10.109308 19 52 0 1.358152 4.836110 -2.205616 20 8 0 5.409807 -1.198212 8.302539 21 48 0 1.366858 4.183427 0.730371 22 1 0 2.160480 -2.741369 7.318464 23 48 0 4.486202 0.209723 -0.412939 24 1 0 2.629021 1.253500 8.684283 25 1 0 3.125827 2.050046 6.115038 26 52 0 -2.156486 -4.585708 -1.846867 27 52 0 2.369690 -3.789397 -2.962457 28 1 0 2.580302 -1.926862 4.824897 29 52 0 -3.746226 3.952833 -1.088689 30 52 0 -5.455512 -0.620617 -1.115246 31 1 0 6.101787 -1.703547 8.785658 32 48 0 3.073325 -3.120674 -0.109613 33 48 0 -1.823344 -3.930951 1.079566 34 48 0 -4.201808 -1.281536 1.523109 35 48 0 -2.350073 3.543806 1.544025 36 48 0 3.714526 -1.572608 -3.964070 37 48 0 -1.422747 5.015734 -2.194023 38 52 0 5.679769 -2.204553 0.339715 39 52 0 -0.491600 5.474276 2.386587 40 48 0 -4.431033 -3.008016 -2.114616 41 52 0 -4.166557 -3.861551 2.597589 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0099405 0.0096285 0.0081588 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3896.3240816155 Hartrees. Warning! Te atom 17 may be hypervalent but has no d functions. Warning! Te atom 19 may be hypervalent but has no d functions. Warning! Te atom 26 may be hypervalent but has no d functions. Warning! Te atom 27 may be hypervalent but has no d functions. Warning! Te atom 29 may be hypervalent but has no d functions. Warning! Te atom 30 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15934 LenP2D= 42408. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 1.1364 S= 0.6774 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) = -1160.62791503 A.U. after 20 cycles Convg = 0.8360D-08 -V/T = 2.1827 = 0.0000 = 0.0000 = 0.5000 = 0.8624 S= 0.5547 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.8624, after 0.7585 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15934 LenP2D= 42408. 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 -0.002184229 -0.000777012 -0.003789115 2 6 0.023657859 -0.009419713 0.006607475 3 52 0.000025435 0.002819876 0.011148120 4 6 -0.013668961 -0.031038954 0.012281810 5 48 -0.002522767 -0.000512543 -0.002607784 6 6 -0.000489575 0.030453735 0.013784148 7 48 0.001579822 -0.002742732 -0.001513165 8 6 -0.033285846 0.013269243 -0.008055282 9 48 0.000832358 0.001338700 -0.003883798 10 6 0.021575531 0.021695422 -0.017583240 11 52 -0.001496874 -0.003306884 0.002548989 12 6 0.004918991 -0.021691856 -0.009651732 13 52 -0.001034369 0.002835072 0.003405959 14 16 0.008604693 0.003403151 0.006934153 15 52 0.004603192 0.000332222 0.002444132 16 6 -0.014283239 -0.008859694 -0.011700946 17 52 0.004778417 0.000780485 0.006031502 18 8 0.004550518 0.002290922 0.011011773 19 52 0.004490159 0.000974586 0.006254186 20 8 -0.007041307 -0.000048921 0.003586012 21 48 -0.003098086 -0.001146587 -0.004683129 22 1 0.012077853 0.024668130 -0.008704373 23 48 -0.000566063 -0.000478386 -0.004537633 24 1 0.023239768 0.010164684 -0.012149372 25 1 -0.009570674 -0.023631470 0.004633526 26 52 -0.001931265 0.005221489 0.006035005 27 52 -0.002280723 0.004910762 0.005818071 28 1 -0.021725608 -0.009299029 0.010988106 29 52 -0.001281417 -0.002464397 0.007480239 30 52 -0.001681011 -0.002493239 0.007365360 31 1 0.002469101 -0.002707223 -0.004134709 32 48 -0.000653759 -0.001884810 -0.004888679 33 48 0.001207829 -0.000503090 -0.005388207 34 48 -0.000193846 -0.001232507 -0.004700738 35 48 0.001212634 0.001454449 -0.005577931 36 48 -0.002674459 -0.004977271 -0.007353268 37 48 -0.002810047 0.002544562 -0.008407924 38 52 0.000336994 0.000435171 0.002761372 39 52 0.000346619 0.000542070 0.003490924 40 48 0.003912519 -0.001512928 -0.008251322 41 52 0.000053832 0.000594513 0.002951485 ------------------------------------------------------------------- Cartesian Forces: Max 0.033285846 RMS 0.009523625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025929192 RMS 0.004130322 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.22D-02 DEPred=-7.76D-02 R= 9.31D-01 SS= 1.41D+00 RLast= 1.04D+00 DXNew= 1.4270D+00 3.1148D+00 Trust test= 9.31D-01 RLast= 1.04D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00236 0.00238 0.00251 0.00275 Eigenvalues --- 0.00327 0.00349 0.00463 0.00585 0.00636 Eigenvalues --- 0.00874 0.00881 0.00918 0.01035 0.01186 Eigenvalues --- 0.01248 0.01325 0.01376 0.01473 0.01739 Eigenvalues --- 0.01789 0.01974 0.02325 0.02429 0.02523 Eigenvalues --- 0.02565 0.02932 0.03098 0.03271 0.03325 Eigenvalues --- 0.03592 0.04090 0.04302 0.04377 0.04639 Eigenvalues --- 0.05410 0.05741 0.05805 0.06327 0.06381 Eigenvalues --- 0.06398 0.06527 0.06639 0.06784 0.06821 Eigenvalues --- 0.06856 0.06887 0.06950 0.06970 0.07023 Eigenvalues --- 0.07122 0.07314 0.07342 0.07483 0.07572 Eigenvalues --- 0.07612 0.07664 0.07709 0.07877 0.07979 Eigenvalues --- 0.08148 0.08226 0.08250 0.08294 0.08448 Eigenvalues --- 0.08678 0.08771 0.08879 0.08971 0.09165 Eigenvalues --- 0.09288 0.10063 0.10225 0.10640 0.10886 Eigenvalues --- 0.11205 0.11780 0.11875 0.12504 0.12818 Eigenvalues --- 0.14084 0.15168 0.15275 0.15357 0.15550 Eigenvalues --- 0.15657 0.15786 0.15901 0.16005 0.16099 Eigenvalues --- 0.16703 0.17253 0.18706 0.19923 0.22568 Eigenvalues --- 0.23066 0.23665 0.23790 0.24119 0.24438 Eigenvalues --- 0.24987 0.25144 0.26347 0.27583 0.27712 Eigenvalues --- 0.28045 0.28216 0.28466 0.29394 0.36335 Eigenvalues --- 0.37227 0.37232 0.37235 0.40017 0.54096 Eigenvalues --- 0.63767 0.85040 RFO step: Lambda=-5.02908252D-02 EMin= 2.29830233D-03 Quartic linear search produced a step of 1.33180. Iteration 1 RMS(Cart)= 0.10841206 RMS(Int)= 0.04100926 Iteration 2 RMS(Cart)= 0.05604896 RMS(Int)= 0.00595059 Iteration 3 RMS(Cart)= 0.00499597 RMS(Int)= 0.00426635 Iteration 4 RMS(Cart)= 0.00005550 RMS(Int)= 0.00426612 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00426612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.10654 0.00367 0.06985 0.04950 0.11901 6.22555 R2 5.73954 -0.00137 -0.01183 0.02325 0.01147 5.75102 R3 5.61700 0.00085 0.02622 0.01632 0.04299 5.65998 R4 5.63322 0.00232 0.08914 0.06460 0.15374 5.78696 R5 5.79345 -0.00180 -0.01668 0.02595 0.00934 5.80278 R6 2.75197 -0.01270 0.03382 -0.07524 -0.04322 2.70875 R7 2.67317 -0.00622 -0.07976 0.06031 -0.01639 2.65678 R8 2.05740 -0.00022 -0.03516 0.03588 0.00071 2.05811 R9 5.55806 -0.00083 -0.00495 0.01352 0.00757 5.56563 R10 5.53889 -0.00079 -0.00942 0.01162 0.00120 5.54009 R11 5.56322 -0.00099 -0.00811 0.01420 0.00500 5.56822 R12 2.80992 -0.02593 -0.00513 -0.04088 -0.05057 2.75934 R13 2.85868 -0.00553 0.09721 -0.07609 0.02112 2.87980 R14 5.45829 -0.00082 0.00358 0.01879 0.02264 5.48093 R15 5.44578 -0.00055 0.00932 0.01708 0.02671 5.47249 R16 2.68284 -0.01360 -0.02975 -0.02284 -0.05568 2.62716 R17 2.05665 0.00026 -0.02857 0.02755 -0.00102 2.05563 R18 5.42411 -0.00033 0.01151 0.01903 0.03086 5.45497 R19 5.43486 -0.00020 0.01597 0.01936 0.03570 5.47056 R20 2.82520 -0.01656 0.07723 -0.10291 -0.02388 2.80132 R21 2.05148 0.00007 -0.03473 0.03549 0.00076 2.05224 R22 5.45087 -0.00045 0.01054 0.01816 0.02895 5.47981 R23 5.46112 -0.00083 0.00216 0.01886 0.02127 5.48239 R24 2.81115 -0.01754 0.08841 -0.12510 -0.03220 2.77894 R25 3.24859 0.00343 0.06192 -0.04622 0.01570 3.26429 R26 5.50357 -0.00103 -0.01000 0.01016 -0.00004 5.50353 R27 5.46973 0.00078 0.02186 0.00412 0.02566 5.49539 R28 2.05291 0.00078 -0.03129 0.03202 0.00073 2.05363 R29 5.52098 -0.00149 -0.02102 0.01039 -0.01119 5.50979 R30 5.53538 -0.00147 -0.01834 0.00926 -0.00964 5.52574 R31 5.45913 0.00066 0.02082 0.00541 0.02597 5.48509 R32 5.48086 -0.00118 -0.01487 0.01112 -0.00400 5.47686 R33 2.35460 -0.01203 0.02889 -0.03964 -0.01075 2.34385 R34 2.63286 -0.00532 0.04520 -0.04455 0.00065 2.63351 R35 5.66444 0.00278 0.06155 0.02152 0.08259 5.74703 R36 5.25694 -0.00091 -0.00288 0.00891 0.00800 5.26494 R37 5.68368 0.00292 0.06496 0.02191 0.08675 5.77043 R38 5.26613 -0.00144 -0.01538 0.01188 -0.00194 5.26419 R39 1.85887 0.00171 -0.05148 0.05585 0.00437 1.86324 R40 5.29906 -0.00171 -0.03800 0.01342 -0.02510 5.27396 R41 6.86045 0.00223 0.02720 0.02393 0.04884 6.90929 R42 5.28442 -0.00070 -0.01321 0.00278 -0.01010 5.27432 R43 5.70175 0.00302 0.06640 0.02287 0.08898 5.79073 R44 5.25547 -0.00128 -0.00783 0.00930 0.00340 5.25886 R45 5.69464 0.00283 0.06461 0.02232 0.08673 5.78137 R46 5.25261 -0.00126 -0.00946 0.00958 0.00209 5.25470 R47 5.68419 0.00297 0.06558 0.02193 0.08739 5.77159 R48 5.26080 -0.00143 -0.01548 0.01167 -0.00226 5.25854 R49 5.65957 0.00286 0.06241 0.02211 0.08410 5.74366 R50 5.26009 -0.00108 -0.00400 0.00972 0.00764 5.26772 R51 5.28945 -0.00072 -0.01166 0.00566 -0.00566 5.28379 R52 6.78020 0.00279 0.03575 0.02801 0.06130 6.84150 R53 5.27767 -0.00075 -0.01294 0.00384 -0.00862 5.26905 R54 5.28185 -0.00057 -0.01017 0.00228 -0.00741 5.27445 R55 5.30826 -0.00161 -0.03400 0.01233 -0.02220 5.28606 A1 1.60941 0.00028 0.00549 -0.00415 0.00125 1.61066 A2 1.67408 -0.00044 -0.00257 -0.00200 -0.00462 1.66946 A3 2.83848 0.00123 0.02499 0.01132 0.03633 2.87481 A4 1.59353 0.00001 0.00137 -0.00292 -0.00171 1.59182 A5 2.01110 0.00055 0.00740 0.00011 0.00771 2.01881 A6 1.44850 -0.00020 -0.00339 0.00713 0.00461 1.45311 A7 2.25910 -0.00142 -0.01948 0.00020 -0.01960 2.23950 A8 1.76685 -0.00075 -0.02172 -0.00918 -0.03095 1.73591 A9 1.99855 0.00087 0.01106 0.00138 0.01261 2.01116 A10 1.38170 0.00051 0.01100 0.00866 0.02012 1.40183 A11 2.02551 0.00245 0.00717 0.04236 0.02433 2.04985 A12 2.13541 -0.00391 -0.01558 -0.01777 -0.02139 2.11402 A13 2.10473 0.00189 0.00898 -0.01466 0.00594 2.11067 A14 1.82090 -0.00074 -0.01318 -0.00284 -0.01563 1.80527 A15 1.78808 -0.00017 -0.00707 -0.00331 -0.00996 1.77812 A16 1.82544 -0.00062 -0.01147 -0.00443 -0.01546 1.80998 A17 1.98290 0.00044 0.00746 0.00187 0.00872 1.99162 A18 2.04974 0.00009 0.00667 0.00370 0.00944 2.05918 A19 1.96145 0.00067 0.01074 0.00249 0.01271 1.97416 A20 2.11286 0.00142 0.14908 -0.08079 0.03767 2.15053 A21 2.07331 -0.00020 -0.06045 0.02753 -0.01842 2.05489 A22 2.07299 -0.00166 -0.08834 0.04892 -0.02410 2.04889 A23 2.14300 0.00117 0.01552 0.00057 0.01517 2.15817 A24 2.07954 0.00147 0.01546 0.00049 0.01484 2.09438 A25 2.02257 -0.00252 -0.02884 0.00042 -0.02641 1.99616 A26 2.03135 0.00213 0.03992 0.04817 0.05267 2.08402 A27 2.10492 -0.00252 -0.03635 -0.01278 -0.03375 2.07118 A28 2.13499 0.00044 0.01223 -0.03835 -0.01130 2.12369 A29 2.16300 0.00094 0.01255 0.00016 0.01166 2.17466 A30 2.14910 0.00109 0.01382 0.00053 0.01330 2.16240 A31 1.93331 -0.00200 -0.02544 -0.00025 -0.02352 1.90978 A32 1.99195 0.00696 0.01999 0.05694 0.04838 2.04033 A33 2.18386 -0.00360 -0.02700 0.00039 -0.01360 2.17026 A34 2.10053 -0.00316 0.00096 -0.04643 -0.03195 2.06857 A35 2.08497 0.00135 0.01445 0.00095 0.01421 2.09918 A36 2.14800 0.00104 0.01384 0.00075 0.01358 2.16157 A37 2.01518 -0.00221 -0.02515 0.00030 -0.02282 1.99235 A38 2.07759 -0.00191 0.08713 -0.04930 0.02101 2.09860 A39 2.05529 0.00360 -0.03933 0.02557 -0.00673 2.04857 A40 2.11741 -0.00214 -0.05932 0.03012 -0.02178 2.09564 A41 1.67113 0.00090 0.00938 0.00086 0.00985 1.68098 A42 1.81547 -0.00039 -0.00608 0.00235 -0.00422 1.81125 A43 2.20340 -0.00019 0.00581 0.00205 0.00795 2.21135 A44 2.03357 0.00056 0.00179 0.06081 0.04355 2.07712 A45 2.12733 0.00210 0.00486 -0.01543 -0.00388 2.12345 A46 2.11351 -0.00247 0.00596 -0.04561 -0.03262 2.08090 A47 1.76399 0.00022 0.00036 0.00074 0.00066 1.76465 A48 1.75916 -0.00003 -0.00200 0.00013 -0.00228 1.75688 A49 2.11984 0.00031 0.01299 0.00295 0.01604 2.13588 A50 2.15558 -0.00523 -0.02199 0.02697 0.00498 2.16056 A51 1.83500 -0.00039 -0.00587 0.00110 -0.00529 1.82971 A52 1.68081 0.00101 0.01102 0.00092 0.01157 1.69238 A53 2.20697 -0.00007 0.00750 0.00246 0.01009 2.21705 A54 2.25017 -0.00171 0.01970 -0.00649 0.01288 2.26305 A55 1.89306 0.00234 -0.01488 0.00970 -0.00551 1.88755 A56 2.13981 -0.00061 -0.00497 -0.00207 -0.00737 2.13245 A57 1.47391 -0.00044 -0.00484 -0.00125 -0.00603 1.46788 A58 1.75433 -0.00362 -0.04252 0.00082 -0.04279 1.71155 A59 1.55035 -0.00402 -0.04848 -0.00380 -0.05156 1.49879 A60 1.46273 0.00013 0.00301 -0.00224 0.00077 1.46349 A61 1.73647 -0.00364 -0.04121 0.00078 -0.04103 1.69543 A62 1.58361 -0.00437 -0.05315 -0.00368 -0.05604 1.52757 A63 1.95157 -0.00160 -0.00546 0.01641 0.01095 1.96252 A64 1.98526 -0.00077 -0.01389 0.00044 -0.01298 1.97227 A65 2.19240 0.00167 0.02627 0.00492 0.03138 2.22378 A66 2.06547 -0.00085 -0.01139 -0.00586 -0.01798 2.04749 A67 1.98566 -0.00035 -0.00803 0.00014 -0.00733 1.97833 A68 1.78096 0.00023 0.00220 -0.00010 0.00243 1.78339 A69 2.13709 0.00337 0.02822 0.00166 0.02923 2.16632 A70 1.89058 0.00054 0.00844 -0.00086 0.00635 1.89693 A71 2.13267 -0.00304 -0.02038 -0.00261 -0.02320 2.10947 A72 1.48684 -0.00044 -0.00447 0.00007 -0.00438 1.48246 A73 1.73311 -0.00337 -0.03999 0.00091 -0.04023 1.69287 A74 1.63141 -0.00437 -0.05083 -0.00453 -0.05474 1.57667 A75 1.45571 -0.00017 -0.00123 -0.00009 -0.00129 1.45441 A76 1.74604 -0.00358 -0.04208 0.00051 -0.04256 1.70348 A77 1.62201 -0.00454 -0.05257 -0.00434 -0.05616 1.56585 A78 1.45551 0.00009 0.00173 -0.00270 -0.00097 1.45454 A79 1.73401 -0.00353 -0.03993 0.00044 -0.04017 1.69384 A80 1.58284 -0.00445 -0.05414 -0.00346 -0.05685 1.52599 A81 1.47653 -0.00069 -0.00807 -0.00113 -0.00914 1.46739 A82 1.76699 -0.00355 -0.04205 0.00034 -0.04289 1.72410 A83 1.54373 -0.00394 -0.04752 -0.00355 -0.05055 1.49318 A84 1.86262 -0.00038 -0.00058 0.00124 0.00096 1.86358 A85 2.03011 -0.00059 -0.01111 -0.00059 -0.01116 2.01895 A86 2.19762 0.00301 0.02703 0.00225 0.02857 2.22619 A87 1.78784 0.00109 0.01135 -0.00032 0.00980 1.79764 A88 2.02866 -0.00245 -0.01622 -0.00216 -0.01852 2.01014 A89 1.98384 -0.00035 -0.00848 -0.00063 -0.00853 1.97530 A90 1.89502 -0.00027 -0.00026 0.00132 0.00137 1.89640 A91 2.24899 0.00318 0.02928 0.00185 0.03039 2.27939 A92 1.77925 0.00095 0.00991 -0.00012 0.00860 1.78785 A93 2.02633 -0.00284 -0.02111 -0.00178 -0.02304 2.00329 A94 1.97680 -0.00023 -0.00715 -0.00070 -0.00732 1.96948 A95 1.76428 0.00016 0.00176 0.00021 0.00229 1.76657 A96 2.12956 0.00348 0.03089 0.00172 0.03184 2.16140 A97 1.90875 0.00058 0.00889 -0.00164 0.00608 1.91482 A98 2.15034 -0.00329 -0.02432 -0.00227 -0.02669 2.12364 A99 1.98569 -0.00085 -0.01447 0.00045 -0.01352 1.97217 A100 2.18566 0.00166 0.02641 0.00438 0.03089 2.21656 A101 2.06709 -0.00079 -0.01106 -0.00566 -0.01740 2.04969 A102 2.44222 0.00814 0.09493 0.00647 0.10363 2.54585 A103 2.51480 0.00801 0.09384 0.00687 0.10261 2.61741 A104 1.51573 0.00004 0.00052 0.00386 0.00261 1.51834 A105 2.42343 0.00807 0.09443 0.00697 0.10370 2.52713 D1 -0.04759 0.00043 0.00754 0.00013 0.00784 -0.03975 D2 2.02358 0.00055 0.00760 -0.00027 0.00748 2.03106 D3 -2.21034 0.00099 0.01208 -0.00057 0.01169 -2.19865 D4 -2.06600 -0.00012 -0.00043 0.00076 0.00032 -2.06569 D5 0.00516 0.00000 -0.00037 0.00036 -0.00004 0.00513 D6 2.05443 0.00043 0.00411 0.00006 0.00417 2.05860 D7 1.23369 -0.00045 -0.00785 0.00076 -0.00714 1.22655 D8 -2.97833 -0.00032 -0.00779 0.00036 -0.00750 -2.98582 D9 -0.92906 0.00011 -0.00331 0.00006 -0.00329 -0.93235 D10 2.21348 -0.00097 -0.01157 -0.00012 -0.01185 2.20163 D11 -1.99854 -0.00085 -0.01151 -0.00052 -0.01221 -2.01075 D12 0.05073 -0.00042 -0.00702 -0.00082 -0.00800 0.04272 D13 1.17197 -0.00007 0.00230 0.00081 0.00292 1.17489 D14 -1.09022 -0.00010 -0.00579 -0.00255 -0.00832 -1.09854 D15 2.87540 -0.00037 0.00280 -0.00339 -0.00082 2.87458 D16 0.61322 -0.00040 -0.00528 -0.00675 -0.01206 0.60116 D17 -1.67726 -0.00132 -0.02305 -0.01029 -0.03341 -1.71066 D18 2.34374 -0.00135 -0.03114 -0.01365 -0.04464 2.29910 D19 -0.46009 -0.00019 -0.00241 0.00802 0.00583 -0.45427 D20 -2.72228 -0.00022 -0.01050 0.00465 -0.00541 -2.72769 D21 1.07769 0.00028 0.00813 0.00132 0.00940 1.08709 D22 -1.11017 -0.00014 -0.00535 -0.00221 -0.00740 -1.11757 D23 -0.58498 0.00010 0.00216 0.00689 0.00913 -0.57584 D24 -2.77283 -0.00031 -0.01132 0.00336 -0.00767 -2.78050 D25 -2.11184 0.00057 0.01455 0.00314 0.01721 -2.09463 D26 1.98349 0.00016 0.00108 -0.00039 0.00041 1.98391 D27 2.72091 0.00020 0.00999 -0.00266 0.00702 2.72793 D28 0.53306 -0.00021 -0.00349 -0.00619 -0.00978 0.52328 D29 -2.47256 0.00021 0.00215 0.00185 0.00412 -2.46844 D30 -1.16759 -0.00071 -0.01394 -0.00009 -0.01427 -1.18186 D31 0.82938 -0.00014 -0.00609 0.00159 -0.00424 0.82515 D32 2.80363 0.00092 0.00958 0.00530 0.01473 2.81836 D33 1.09793 0.00013 0.00623 0.00339 0.00955 1.10747 D34 -1.17927 -0.00010 -0.00478 -0.00015 -0.00482 -1.18409 D35 2.73748 0.00038 0.01303 -0.00439 0.00826 2.74574 D36 0.46028 0.00015 0.00202 -0.00793 -0.00611 0.45417 D37 -0.59688 0.00054 0.00756 0.00683 0.01446 -0.58242 D38 -2.87408 0.00031 -0.00346 0.00329 0.00009 -2.87399 D39 -2.29878 0.00126 0.02834 0.01341 0.04144 -2.25734 D40 1.70721 0.00104 0.01733 0.00987 0.02707 1.73428 D41 0.50236 -0.01200 -0.24773 -0.10603 -0.35490 0.14746 D42 -2.40261 -0.00964 -0.23769 -0.09197 -0.32860 -2.73121 D43 -2.43999 -0.01468 -0.25219 -0.16054 -0.41445 -2.85444 D44 0.93822 -0.01232 -0.24215 -0.14648 -0.38815 0.55006 D45 -0.51789 0.00930 0.18900 0.08699 0.27294 -0.24495 D46 2.48321 0.01055 0.27156 0.08179 0.35005 2.83325 D47 2.42823 0.01122 0.19031 0.13993 0.32901 2.75724 D48 -0.85386 0.01246 0.27287 0.13474 0.40612 -0.44774 D49 1.43799 0.00011 0.00181 0.00211 0.00440 1.44239 D50 -1.39842 0.00007 -0.00146 -0.00376 -0.00575 -1.40418 D51 -0.49519 0.00053 0.01425 0.00677 0.02117 -0.47402 D52 2.95158 0.00049 0.01099 0.00091 0.01102 2.96260 D53 -2.83477 -0.00113 -0.01811 -0.00343 -0.02073 -2.85550 D54 0.61200 -0.00117 -0.02137 -0.00929 -0.03088 0.58112 D55 1.38959 0.00002 0.00189 0.00068 0.00301 1.39261 D56 -1.43296 0.00024 0.00246 -0.00112 0.00100 -1.43196 D57 -2.94041 -0.00075 -0.01434 -0.00371 -0.01725 -2.95766 D58 0.52022 -0.00053 -0.01377 -0.00551 -0.01927 0.50096 D59 -0.56011 0.00055 0.01450 0.00655 0.02116 -0.53895 D60 2.90053 0.00077 0.01507 0.00475 0.01914 2.91967 D61 1.40352 0.00000 0.00238 0.00554 0.00846 1.41198 D62 -1.44378 -0.00037 -0.00602 -0.00273 -0.00925 -1.45303 D63 -0.60441 0.00130 0.02324 0.01019 0.03368 -0.57073 D64 2.83148 0.00093 0.01484 0.00192 0.01597 2.84745 D65 -2.95331 -0.00023 -0.00730 0.00039 -0.00610 -2.95941 D66 0.48257 -0.00061 -0.01570 -0.00788 -0.02380 0.45877 D67 -0.54611 0.01411 0.32286 0.06088 0.38983 -0.15629 D68 2.43399 0.01451 0.41260 0.03750 0.45356 2.88755 D69 2.35890 0.01194 0.31691 0.04399 0.36433 2.72323 D70 -0.94418 0.01234 0.40665 0.02061 0.42807 -0.51612 D71 -1.66072 -0.00137 0.02673 -0.04438 -0.02088 -1.68160 D72 1.46275 0.00004 -0.00878 0.02702 0.01501 1.47776 D73 1.71202 0.00052 0.00503 -0.01288 -0.00462 1.70740 D74 -1.44769 0.00192 -0.03048 0.05851 0.03127 -1.41642 D75 -1.01955 0.00015 -0.00205 -0.00527 -0.00843 -1.02797 D76 0.51231 -0.00367 -0.04851 -0.00948 -0.05728 0.45503 D77 1.82607 0.00081 0.00821 0.00043 0.00746 1.83352 D78 -2.92526 -0.00300 -0.03824 -0.00378 -0.04139 -2.96666 D79 1.02494 -0.00035 -0.00124 0.00533 0.00479 1.02973 D80 -0.54079 0.00368 0.04814 0.00954 0.05704 -0.48374 D81 -1.83206 -0.00097 -0.01150 -0.00017 -0.01087 -1.84292 D82 2.88540 0.00307 0.03788 0.00404 0.04139 2.92679 D83 0.58273 -0.01043 -0.32809 -0.00662 -0.33121 0.25152 D84 -2.43302 -0.01212 -0.25826 -0.10329 -0.35904 -2.79206 D85 -2.39435 -0.01054 -0.41257 0.01443 -0.39493 -2.78927 D86 0.87309 -0.01223 -0.34273 -0.08224 -0.42276 0.45033 D87 -1.00794 0.00040 0.00007 -0.00332 -0.00427 -1.01221 D88 0.61070 -0.00385 -0.04965 -0.00798 -0.05703 0.55366 D89 1.84892 0.00064 0.00512 -0.00159 0.00253 1.85145 D90 -2.81564 -0.00362 -0.04460 -0.00626 -0.05023 -2.86587 D91 1.05227 -0.00056 -0.00217 0.00288 0.00161 1.05387 D92 -0.55040 0.00371 0.04746 0.00738 0.05411 -0.49629 D93 -1.80727 -0.00077 -0.00700 0.00123 -0.00488 -1.81215 D94 2.87325 0.00350 0.04263 0.00573 0.04762 2.92087 D95 -0.63974 0.00990 0.20264 0.07364 0.28088 -0.35886 D96 2.23293 0.00773 0.14502 0.10408 0.24864 2.48157 D97 2.38261 0.01142 0.13510 0.16847 0.30804 2.69065 D98 -1.02791 0.00925 0.07748 0.19891 0.27580 -0.75211 D99 -1.03697 0.00031 0.00057 -0.00707 -0.00725 -1.04422 D100 0.52704 -0.00380 -0.04992 -0.01110 -0.06039 0.46666 D101 1.83204 0.00114 0.01442 0.00065 0.01415 1.84619 D102 -2.88713 -0.00297 -0.03607 -0.00338 -0.03899 -2.92612 D103 1.03026 -0.00007 0.00335 0.00679 0.01126 1.04152 D104 -0.49402 0.00375 0.04984 0.01069 0.05980 -0.43422 D105 -1.82782 -0.00096 -0.01083 -0.00127 -0.01082 -1.83865 D106 2.93109 0.00285 0.03566 0.00263 0.03771 2.96880 D107 0.61177 -0.01033 -0.12766 -0.11759 -0.25154 0.36023 D108 -2.39052 -0.01195 -0.20940 -0.11495 -0.32903 -2.71954 D109 -2.25101 -0.00899 -0.07179 -0.14781 -0.22107 -2.47207 D110 1.02989 -0.01062 -0.15353 -0.14517 -0.29855 0.73134 D111 2.41796 0.00382 0.05842 0.02164 0.08235 2.50032 D112 -0.99902 0.00166 0.01946 0.03994 0.05711 -0.94190 D113 -1.78796 -0.00015 -0.00166 -0.00334 -0.00436 -1.79232 D114 1.04629 -0.00020 -0.00084 -0.00635 -0.00705 1.03924 D115 0.16796 0.00001 0.00050 0.00127 0.00172 0.16968 D116 3.00222 -0.00004 0.00132 -0.00174 -0.00098 3.00124 D117 1.70795 0.00089 0.01052 0.00264 0.01216 1.72011 D118 -0.32422 0.00027 0.00286 0.00365 0.00656 -0.31766 D119 -1.18743 0.00148 0.01472 0.00656 0.02174 -1.16569 D120 -0.17914 0.00012 0.00025 -0.00155 -0.00149 -0.18062 D121 -2.21131 -0.00050 -0.00741 -0.00053 -0.00708 -2.21839 D122 -3.07452 0.00071 0.00444 0.00237 0.00810 -3.06642 D123 0.30993 -0.00027 -0.00450 -0.00284 -0.00736 0.30258 D124 -1.67176 -0.00105 -0.01219 -0.00295 -0.01407 -1.68583 D125 1.21268 -0.00158 -0.01641 -0.00568 -0.02268 1.19000 D126 2.23123 -0.00001 -0.00117 -0.00087 -0.00271 2.22852 D127 0.24954 -0.00079 -0.00885 -0.00098 -0.00942 0.24012 D128 3.13398 -0.00132 -0.01308 -0.00370 -0.01804 3.11595 D129 1.69809 0.00112 0.01211 0.00282 0.01391 1.71200 D130 -0.26863 0.00032 0.00480 0.00250 0.00726 -0.26137 D131 -1.19765 0.00167 0.01740 0.00593 0.02407 -1.17359 D132 -0.22575 0.00072 0.00756 0.00054 0.00780 -0.21795 D133 -2.19247 -0.00007 0.00025 0.00022 0.00115 -2.19132 D134 -3.12149 0.00127 0.01285 0.00365 0.01796 -3.10353 D135 -1.70131 -0.00115 -0.01435 -0.00236 -0.01576 -1.71707 D136 0.33847 -0.00048 -0.00601 -0.00447 -0.01052 0.32795 D137 1.20221 -0.00191 -0.02074 -0.00820 -0.02967 1.17254 D138 0.21769 -0.00016 -0.00039 0.00124 0.00103 0.21872 D139 2.25747 0.00051 0.00795 -0.00088 0.00627 2.26374 D140 3.12121 -0.00091 -0.00679 -0.00461 -0.01288 3.10833 D141 1.78756 0.00029 0.00413 0.00229 0.00588 1.79344 D142 -1.03021 0.00041 0.00396 0.00637 0.01031 -1.01990 D143 -0.20373 -0.00003 -0.00084 -0.00106 -0.00185 -0.20558 D144 -3.02150 0.00009 -0.00101 0.00302 0.00258 -3.01892 D145 -2.87018 -0.00511 -0.01914 -0.10667 -0.12579 -2.99597 D146 0.25468 -0.00383 -0.05208 -0.04080 -0.09290 0.16178 D147 -0.45218 -0.00124 -0.01432 0.00113 -0.01214 -0.46432 D148 1.51488 -0.00081 -0.01076 0.00056 -0.00928 1.50560 D149 2.44390 -0.00081 -0.01085 -0.00210 -0.01313 2.43077 D150 -2.20945 0.00197 0.02356 -0.00013 0.02493 -2.18452 D151 -0.24239 0.00240 0.02712 -0.00071 0.02779 -0.21460 D152 0.68664 0.00240 0.02703 -0.00337 0.02394 0.71057 D153 -0.84538 0.00163 0.02022 0.01165 0.03078 -0.81461 D154 0.62303 0.00056 0.00635 0.00962 0.01865 0.64169 D155 0.47045 0.00094 0.01141 -0.00038 0.01021 0.48066 D156 -2.38795 0.00051 0.00339 0.00043 0.00324 -2.38471 D157 2.20650 -0.00225 -0.02441 0.00081 -0.02486 2.18163 D158 -0.65190 -0.00268 -0.03242 0.00163 -0.03184 -0.68373 D159 0.84648 -0.00126 -0.01460 -0.01139 -0.02460 0.82188 D160 -0.61689 -0.00068 -0.00748 -0.00850 -0.01833 -0.63522 D161 -1.38709 0.00233 0.03078 0.00568 0.03602 -1.35107 D162 1.43445 0.00232 0.03164 0.00365 0.03450 1.46895 D163 0.01185 -0.00006 -0.00002 -0.00041 -0.00042 0.01144 D164 2.15341 -0.00035 -0.00727 -0.00068 -0.00780 2.14561 D165 -2.08808 -0.00001 0.00432 -0.00013 0.00391 -2.08416 D166 0.05348 -0.00031 -0.00293 -0.00041 -0.00347 0.05001 D167 -0.48135 -0.00123 -0.01639 -0.00071 -0.01599 -0.49734 D168 1.55423 -0.00116 -0.01462 0.00050 -0.01319 1.54104 D169 2.44760 -0.00085 -0.01372 -0.00287 -0.01673 2.43087 D170 -2.21016 0.00184 0.02058 -0.00197 0.01999 -2.19017 D171 -0.17459 0.00192 0.02235 -0.00077 0.02279 -0.15179 D172 0.71879 0.00222 0.02326 -0.00414 0.01925 0.73804 D173 -0.88816 0.00170 0.02016 0.01010 0.02910 -0.85906 D174 0.60737 0.00039 0.00405 0.00949 0.01609 0.62346 D175 0.45332 0.00124 0.01674 0.00131 0.01679 0.47011 D176 -1.57057 0.00127 0.01531 0.00030 0.01469 -1.55589 D177 -2.45658 0.00092 0.01410 0.00312 0.01726 -2.43933 D178 2.19475 -0.00188 -0.02028 0.00229 -0.01967 2.17508 D179 0.17087 -0.00186 -0.02171 0.00128 -0.02178 0.14909 D180 -0.71514 -0.00220 -0.02292 0.00410 -0.01921 -0.73435 D181 0.86149 -0.00163 -0.01963 -0.01066 -0.02908 0.83241 D182 -0.60140 -0.00056 -0.00637 -0.00984 -0.01890 -0.62030 D183 -0.46014 -0.00071 -0.00863 0.00028 -0.00748 -0.46762 D184 2.38138 -0.00032 -0.00086 -0.00157 -0.00176 2.37962 D185 -2.19385 0.00233 0.02547 -0.00058 0.02614 -2.16771 D186 0.64768 0.00271 0.03323 -0.00243 0.03186 0.67953 D187 -0.83805 0.00127 0.01510 0.01230 0.02609 -0.81195 D188 0.61789 0.00066 0.00675 0.00899 0.01810 0.63599 D189 0.43679 0.00114 0.01303 -0.00093 0.01104 0.44783 D190 -1.51616 0.00072 0.00942 0.00020 0.00865 -1.50751 D191 -2.46349 0.00084 0.01095 0.00437 0.01553 -2.44796 D192 2.20734 -0.00200 -0.02444 -0.00017 -0.02594 2.18140 D193 0.25440 -0.00242 -0.02804 0.00096 -0.02834 0.22606 D194 -0.69293 -0.00230 -0.02652 0.00512 -0.02145 -0.71439 D195 0.84055 -0.00176 -0.02144 -0.01170 -0.03198 0.80857 D196 -0.62869 -0.00043 -0.00411 -0.00982 -0.01649 -0.64518 D197 -0.04969 0.00017 0.00196 0.00100 0.00298 -0.04671 D198 2.03944 0.00024 -0.00153 -0.00039 -0.00160 2.03784 D199 -2.14861 0.00021 0.00670 0.00120 0.00771 -2.14090 D200 -0.05948 0.00028 0.00321 -0.00019 0.00313 -0.05635 D201 1.37098 -0.00250 -0.03288 -0.00608 -0.03863 1.33235 D202 -1.43309 -0.00239 -0.03292 -0.00296 -0.03520 -1.46829 Item Value Threshold Converged? Maximum Force 0.025929 0.000450 NO RMS Force 0.004130 0.000300 NO Maximum Displacement 0.922693 0.001800 NO RMS Displacement 0.129982 0.001200 NO Predicted change in Energy=-1.000360D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.508914 -0.438353 2.363408 2 6 0 0.069593 0.710201 -3.553690 3 52 0 0.712213 0.117670 5.604197 4 6 0 0.752115 -0.074016 -4.540522 5 48 0 3.610377 0.337118 6.080340 6 6 0 1.574660 -1.234650 -4.211159 7 48 0 -0.740951 2.649486 5.874436 8 6 0 1.870662 -1.505927 -2.880166 9 48 0 -0.715415 -2.168132 6.795540 10 6 0 1.068420 -0.794940 -1.856254 11 52 0 3.525001 -0.229526 2.015085 12 6 0 0.354176 0.442833 -2.203099 13 52 0 -1.044664 2.044062 1.735047 14 16 0 0.634210 -1.675580 -0.435058 15 52 0 -1.183051 -2.956899 2.836044 16 6 0 0.899910 0.516343 -5.937654 17 52 0 5.131825 2.767183 5.641919 18 8 0 0.204397 0.339814 -6.949323 19 52 0 5.223556 -2.055861 6.320419 20 8 0 2.026614 1.336457 -5.945407 21 48 0 4.187501 -2.640672 3.508136 22 1 0 -0.733409 1.391105 -3.832457 23 48 0 4.122922 2.510406 2.784463 24 1 0 1.861399 -1.914769 -5.010229 25 1 0 2.697476 -2.128311 -2.550901 26 52 0 -3.616861 2.890096 5.937593 27 52 0 0.431306 5.246410 5.362370 28 1 0 0.111768 1.153502 -1.417488 29 52 0 0.620374 -4.722539 7.110912 30 52 0 -3.597298 -2.289156 7.106664 31 1 0 2.109243 1.854704 -6.780124 32 48 0 0.843472 4.110159 2.551893 33 48 0 -3.520452 1.518016 3.199316 34 48 0 -3.620497 -1.991687 4.081930 35 48 0 0.897097 -4.550582 4.074147 36 48 0 3.059308 4.595162 5.996090 37 48 0 3.215608 -3.732477 7.278109 38 52 0 3.286038 4.756312 1.354258 39 52 0 3.366620 -5.251800 2.963098 40 48 0 -4.134624 0.445554 7.162546 41 52 0 -5.504557 -0.395718 2.780571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 6.043528 0.000000 3 Te 3.294421 9.199509 0.000000 4 C 6.917812 1.433411 10.146608 0.000000 5 Cd 4.902654 10.270876 2.945203 11.006425 0.000000 6 C 6.707818 2.545572 9.945541 1.460182 10.607995 7 Cd 4.839859 9.659575 2.931691 10.868213 4.931886 8 C 5.521697 2.934060 8.715647 2.461361 9.312041 9 Cd 4.912730 10.770683 2.946576 11.620898 5.049779 10 C 4.271504 2.478789 7.524498 2.797333 8.410269 11 Te 3.043306 6.620739 4.573187 7.119625 4.105444 12 C 4.653323 1.405905 7.822263 2.426732 8.901089 13 Te 2.995134 5.567001 4.665611 6.862756 6.592772 14 S 3.062326 3.966940 6.300352 4.408372 7.440359 15 Te 3.070701 7.472981 4.550568 8.152890 6.659802 16 C 8.364924 2.531855 11.550260 1.523925 12.321158 17 Te 6.511175 10.696569 5.153087 11.442743 2.900385 18 O 9.350146 3.418432 12.565751 2.504710 13.467473 19 Te 6.364127 11.476605 5.058599 11.911403 2.895917 20 O 8.630745 3.153163 11.687876 2.363786 12.170685 21 Cd 4.437636 8.834869 4.907091 9.119786 3.977002 22 H 6.578679 1.089107 9.631298 2.203342 10.873955 23 Cd 4.683324 7.735787 5.030808 8.467407 3.981041 24 H 7.640650 3.496075 10.868187 2.199888 11.451229 25 H 5.638811 3.996061 8.688574 3.458779 9.022752 26 Te 6.393387 10.412797 5.151542 11.733064 7.666227 27 Te 6.427778 10.010203 5.142117 11.246204 5.892633 28 H 4.121517 2.182121 7.123030 3.416164 8.314095 29 Te 6.395739 11.981309 5.070133 12.545200 5.966769 30 Te 6.541019 11.665564 5.159661 12.628585 7.739589 31 H 9.561555 3.984964 12.583338 3.252319 13.036411 32 Cd 4.564693 7.031128 5.027301 8.235169 5.860165 33 Cd 4.556525 7.690519 5.065558 8.983011 7.780973 34 Cd 4.734787 8.900543 5.053618 9.856159 7.855095 35 Cd 4.470766 9.302930 4.916077 9.709438 5.939387 36 Cd 6.710973 10.734506 5.070539 11.753491 4.294381 37 Cd 6.506283 12.122816 4.888005 12.614799 4.260528 38 Te 5.976232 7.127727 6.797320 8.031268 6.478451 39 Te 5.629866 9.427852 6.546181 9.484166 6.404110 40 Cd 6.736132 11.514478 5.101744 12.692989 7.820996 41 Te 6.028074 8.509822 6.847238 9.635757 9.721499 6 7 8 9 10 6 C 0.000000 7 Cd 11.052954 0.000000 8 C 1.390234 10.036486 0.000000 9 Cd 11.281102 4.904950 10.037211 0.000000 10 C 2.448509 8.654564 1.482394 8.939870 0.000000 11 Te 6.601532 6.432857 5.322549 6.677729 4.619713 12 C 2.887184 8.444833 2.560433 9.430624 1.470553 13 Te 7.277924 4.194440 6.511662 6.592388 5.042073 14 S 3.916351 7.772193 2.745205 7.371950 1.727387 15 Te 7.761068 6.392092 6.641201 4.064289 5.635677 16 C 2.549912 12.114793 3.792119 13.112968 4.290185 17 Te 11.213886 5.878555 10.075743 7.738113 9.242433 18 O 3.442978 13.064343 4.768777 14.002039 5.289003 19 Te 11.175999 7.610160 9.807909 5.959003 9.258134 20 O 3.134082 12.210330 4.183201 13.495651 4.709794 21 Cd 8.269906 7.607548 6.889542 5.921901 6.473953 22 H 3.516417 9.788123 4.010092 11.208159 3.454093 23 Cd 8.334135 5.764073 7.300112 7.834984 6.464639 24 H 1.087793 12.086380 2.168964 12.086371 3.439533 25 H 2.194494 10.277959 1.086001 9.950144 2.216808 26 Te 12.122812 2.886648 11.277891 5.894076 9.812003 27 Te 11.617394 2.894894 10.751987 7.638350 9.434636 28 H 3.955745 7.492481 3.507948 8.897827 2.214526 29 Te 11.885509 7.597950 10.570310 2.899791 9.799840 30 Te 12.488164 5.836719 11.412660 2.901154 10.214475 31 H 4.053328 12.995891 5.153682 14.438164 5.687567 32 Cd 8.651040 3.960209 7.880534 7.736641 6.598663 33 Cd 9.404918 4.020214 8.669975 5.864192 7.208766 34 Cd 9.815197 5.748509 8.880292 3.979235 7.660299 35 Cd 8.949905 7.600344 7.653772 3.960081 7.021671 36 Cd 11.848157 4.271115 10.836240 7.786514 9.730166 37 Cd 11.871610 7.638986 10.486036 4.258284 9.832402 38 Te 8.354299 6.409943 7.690857 9.673009 6.785397 39 Te 8.415378 9.369011 7.100225 6.392154 6.954962 40 Cd 12.836673 4.246594 11.862876 4.319380 10.485669 41 Te 9.985158 6.444937 9.363245 6.495946 8.053791 11 12 13 14 15 11 Te 0.000000 12 C 5.319706 0.000000 13 Te 5.111698 4.475454 0.000000 14 S 4.055977 2.773457 4.622089 0.000000 15 Te 5.502571 6.270104 5.122592 3.955291 0.000000 16 C 8.407942 3.774935 8.061367 5.929055 9.663329 17 Te 4.971526 9.474853 7.344084 8.769056 8.973054 18 O 9.576595 4.749704 8.937723 6.832437 10.418576 19 Te 4.975589 10.129397 8.782117 8.175767 7.348288 20 O 8.250266 4.195293 8.301977 6.432348 10.288282 21 Cd 2.912341 7.537943 7.243350 5.395003 5.421673 22 H 7.413113 2.176435 5.614297 4.776742 7.973470 23 Cd 2.908037 6.584382 5.293647 6.329211 7.618887 24 H 7.413680 3.963582 8.343638 4.742931 8.480491 25 H 5.013822 3.496112 7.055612 2.989787 6.690608 26 Te 8.724924 9.382383 4.999336 8.917830 7.051978 27 Te 7.124685 8.961955 5.058755 9.031351 8.734000 28 H 5.034430 1.086737 3.474034 3.040037 6.055121 29 Te 7.388604 10.653766 8.801089 8.137924 4.964305 30 Te 8.994075 10.476144 7.358463 8.669469 4.951026 31 H 9.148994 5.101255 9.082463 7.409352 11.245507 32 Cd 5.129485 6.024836 2.915657 6.514633 7.357367 33 Cd 7.354910 6.734601 2.924095 6.377221 5.061648 34 Cd 7.644292 7.824737 5.331983 6.213343 2.902587 35 Cd 5.460508 8.039451 7.261622 5.354220 2.898230 36 Cd 6.272390 9.580516 6.442607 9.303922 9.220473 37 Cd 6.329755 10.747758 9.068839 8.389718 6.299338 38 Te 5.035114 6.313217 5.124089 7.183529 9.036707 39 Te 5.113419 8.257921 8.613776 5.639404 5.097276 40 Cd 9.253212 10.385791 6.446768 9.217623 6.245566 41 Te 9.063470 7.737240 5.190018 7.047181 5.023757 16 17 18 19 20 16 C 0.000000 17 Te 12.532434 0.000000 18 O 1.240313 13.737214 0.000000 19 Te 13.250302 4.871400 14.388094 0.000000 20 O 1.393596 12.081201 2.306864 13.121689 0.000000 21 Cd 10.487990 5.889794 11.580451 3.053579 10.481243 22 H 2.804424 11.227571 3.420460 12.265720 3.476387 23 Cd 9.509964 3.041196 10.715078 5.879216 9.054462 24 H 2.773965 12.086547 3.404245 11.819796 3.387082 25 H 4.657847 9.849579 5.626118 9.224242 4.896667 26 Te 12.925070 8.754543 13.681321 10.137160 13.246444 27 Te 12.259024 5.321615 13.255337 8.786733 12.070566 28 H 4.632390 8.811366 5.592125 9.813541 4.919568 29 Te 14.063752 8.866063 14.949604 5.378227 14.462241 30 Te 14.080126 10.193607 14.796456 8.858898 14.667311 31 H 1.990842 12.817011 2.439664 14.021972 0.985982 32 Cd 9.219062 5.453605 10.241925 8.450250 9.016505 33 Cd 10.199372 9.076818 10.874628 9.948445 10.697143 34 Cd 11.274590 10.083826 11.906059 9.123169 11.979729 35 Cd 11.220958 8.598868 12.079432 5.476095 11.675808 36 Cd 12.795078 2.786085 13.922723 7.001804 12.421150 37 Cd 14.073781 6.970981 15.102011 2.785689 14.211585 38 Te 8.766010 5.074209 9.897041 8.649996 8.158840 39 Te 10.889423 8.636905 11.811939 4.993379 11.160744 40 Cd 14.034486 9.673125 14.764252 9.723260 14.511133 41 Te 10.856173 11.459663 11.305042 11.418362 11.655970 21 22 23 24 25 21 Cd 0.000000 22 H 9.713644 0.000000 23 Cd 5.202065 8.283744 0.000000 24 H 8.860035 4.364513 9.244127 0.000000 25 H 6.260560 5.079335 7.212191 2.606323 0.000000 26 Te 9.869130 10.296366 8.366041 13.151155 11.709389 27 Te 8.930467 10.038166 5.268714 12.685364 11.051783 28 H 7.434321 2.569601 5.965479 5.038182 4.329065 29 Te 5.480745 12.608200 9.126966 12.503831 10.217387 30 Te 8.583476 11.891617 10.065735 13.294985 11.529033 31 H 11.418225 4.121205 9.796233 4.171676 5.839243 32 Cd 7.594119 7.116160 3.656240 9.722223 8.270088 33 Cd 8.763709 7.565022 7.718686 10.399277 9.220810 34 Cd 7.855906 9.078331 9.050569 10.617178 9.161326 35 Cd 3.846412 10.023801 7.869358 9.508064 7.280112 36 Cd 7.734340 11.011404 3.973918 12.843412 10.880582 37 Cd 4.043428 12.856535 7.745299 12.495647 9.972524 38 Te 7.756752 7.374454 2.791049 9.329502 7.936921 39 Te 2.790861 10.349783 7.801010 8.773564 6.372451 40 Cd 9.598816 11.547832 9.571745 13.773158 12.151273 41 Te 9.975227 8.347977 10.056536 10.828729 9.934778 26 27 28 29 30 26 Te 0.000000 27 Te 4.719190 0.000000 28 H 8.427079 7.925937 0.000000 29 Te 8.791078 10.122900 10.369193 0.000000 30 Te 5.309592 8.721065 9.913135 4.869305 0.000000 31 H 13.985730 12.718463 5.765367 15.441430 15.574950 32 Cd 5.731151 3.059367 5.003319 9.942383 9.023171 33 Cd 3.064320 5.847745 5.885642 8.449353 5.455990 34 Cd 5.222576 8.393252 7.352933 5.883644 3.039414 35 Cd 8.900109 9.892297 7.956845 3.054192 5.874503 36 Cd 6.890711 2.780669 8.688738 9.695916 9.640416 37 Cd 9.609270 9.593894 10.446053 2.782699 6.966222 38 Te 8.493511 4.945164 5.544259 11.405852 11.406538 39 Te 11.131357 11.161765 8.414957 5.002634 8.628010 40 Cd 2.782871 6.865608 9.599481 7.022953 2.787559 41 Te 4.932217 8.586837 7.181009 8.659562 5.092919 31 32 33 34 35 31 H 0.000000 32 Cd 9.683791 0.000000 33 Cd 11.462812 5.116854 0.000000 34 Cd 12.868911 7.713661 3.620364 0.000000 35 Cd 12.661445 8.793667 7.556981 5.191980 0.000000 36 Cd 13.101313 4.124033 7.783573 9.574465 9.592375 37 Cd 15.168209 9.458915 9.464604 7.744561 4.038584 38 Te 8.716212 2.796064 7.760097 10.033739 9.986147 39 Te 12.124924 9.704723 9.660123 7.791016 2.797264 40 Cd 15.341761 7.711608 4.151454 3.961649 7.734197 41 Te 12.427439 7.787984 2.788261 2.791117 7.740633 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.427192 0.000000 38 Te 4.650159 10.351643 0.000000 39 Te 10.308062 4.577168 10.136922 0.000000 40 Cd 8.386449 8.455484 10.362677 10.313287 0.000000 41 Te 10.420567 10.363545 10.288456 10.114971 4.667565 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 0.366233 -0.012706 1.742423 2 6 0 3.235475 -1.915588 6.709386 3 52 0 -0.473621 0.216026 -1.434924 4 6 0 3.584492 -1.029862 7.780994 5 48 0 1.361608 2.267906 -2.481799 6 6 0 3.245723 0.390465 7.787324 7 48 0 0.082982 -2.494697 -2.402902 8 6 0 2.720678 0.972098 6.638942 9 48 0 -3.350722 0.846785 -1.352804 10 6 0 2.231680 0.052013 5.584515 11 52 0 2.609225 2.018980 1.421553 12 6 0 2.697449 -1.342238 5.543896 13 52 0 1.193817 -2.888737 1.622530 14 16 0 0.804726 0.513211 4.727214 15 52 0 -2.537422 0.478652 2.612226 16 6 0 4.629616 -1.505858 8.782737 17 52 0 4.083596 1.714549 -3.316550 18 8 0 4.477671 -2.040175 9.891697 19 52 0 0.788953 5.074779 -2.057697 20 8 0 5.890795 -1.222189 8.262095 21 48 0 0.891829 4.311881 0.897256 22 1 0 3.260251 -2.996357 6.841591 23 48 0 4.431933 0.747802 -0.454219 24 1 0 3.326119 0.942003 8.721474 25 1 0 2.728083 2.038547 6.433928 26 52 0 -1.665110 -4.760800 -2.026482 27 52 0 2.713820 -3.425739 -3.172490 28 1 0 2.670967 -1.883294 4.601795 29 52 0 -4.238103 3.567115 -0.882542 30 52 0 -5.434941 -1.149573 -1.057369 31 1 0 6.617102 -1.620541 8.796844 32 48 0 3.408745 -2.757462 -0.269008 33 48 0 -1.356128 -4.158366 0.962107 34 48 0 -4.021657 -1.782067 1.558088 35 48 0 -2.704343 3.236799 1.737870 36 48 0 3.752898 -0.973276 -3.971154 37 48 0 -1.982359 4.842357 -1.896835 38 52 0 5.904450 -1.555074 0.110061 39 52 0 -1.086002 5.364652 2.561216 40 48 0 -4.063807 -3.350898 -2.079446 41 52 0 -3.699483 -4.406252 2.452624 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0098857 0.0095882 0.0080782 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3886.5255060367 Hartrees. Warning! Te atom 17 may be hypervalent but has no d functions. Warning! Te atom 19 may be hypervalent but has no d functions. Warning! Te atom 26 may be hypervalent but has no d functions. Warning! Te atom 27 may be hypervalent but has no d functions. Warning! Te atom 29 may be hypervalent but has no d functions. Warning! Te atom 30 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15878 LenP2D= 42225. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.8545 S= 0.5510 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) = -1160.72041752 A.U. after 21 cycles Convg = 0.7068D-08 -V/T = 2.1827 = 0.0000 = 0.0000 = 0.5000 = 0.7891 S= 0.5194 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7891, after 0.7510 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15878 LenP2D= 42225. 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 -0.002341748 -0.001060921 -0.004167852 2 6 0.012725066 -0.016992799 0.000748712 3 52 0.000010413 0.002810114 0.008859465 4 6 0.003706275 -0.007227915 -0.002677359 5 48 -0.000612949 -0.000811869 -0.002568782 6 6 -0.011369439 0.021025980 -0.004192448 7 48 0.000413370 -0.000613476 -0.001800498 8 6 -0.022634955 0.022229218 0.012908386 9 48 0.000144001 -0.000616419 -0.003375547 10 6 0.010840832 0.014157549 -0.027658488 11 52 -0.003153617 -0.002915243 0.001952537 12 6 0.009649475 -0.019500528 -0.003114383 13 52 -0.000041121 0.000915447 0.003027086 14 16 0.006632083 -0.002411781 0.020796641 15 52 0.004268212 0.002330344 0.001602825 16 6 -0.005190685 -0.008544073 -0.001084958 17 52 0.001163216 0.000350928 0.003635619 18 8 -0.000014867 0.000861981 0.006045168 19 52 0.001153717 0.001257687 0.003819308 20 8 -0.003896328 0.001996735 0.002246459 21 48 -0.001504327 0.001058012 -0.002262022 22 1 0.012267486 0.010824063 -0.001386445 23 48 0.000203072 -0.001707386 -0.002317991 24 1 0.012942816 0.007792923 -0.001598946 25 1 -0.010349884 -0.013196999 -0.001406510 26 52 -0.000157814 0.001992542 0.004157986 27 52 -0.000815094 0.001360891 0.003797182 28 1 -0.013689646 -0.007388883 0.002599887 29 52 -0.000485647 0.000237537 0.004364507 30 52 -0.000307212 0.000077869 0.004261109 31 1 -0.000091910 -0.003499020 -0.001648458 32 48 -0.001588329 -0.001259481 -0.002250535 33 48 0.001842724 0.001044328 -0.003007459 34 48 0.001258733 -0.002270696 -0.002539610 35 48 -0.000809292 0.001480351 -0.002586546 36 48 -0.001988742 -0.003837493 -0.006544371 37 48 -0.001873785 0.001155778 -0.007120203 38 52 0.000357740 0.000593722 0.002530701 39 52 0.000773537 -0.000602252 0.002660872 40 48 0.002800836 -0.001468321 -0.007336198 41 52 -0.000236218 0.000371556 0.002631158 ------------------------------------------------------------------- Cartesian Forces: Max 0.027658488 RMS 0.007048038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025816925 RMS 0.003627350 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -9.25D-02 DEPred=-1.00D-01 R= 9.25D-01 SS= 1.41D+00 RLast= 1.79D+00 DXNew= 2.4000D+00 5.3728D+00 Trust test= 9.25D-01 RLast= 1.79D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00238 0.00239 0.00243 0.00280 Eigenvalues --- 0.00290 0.00315 0.00381 0.00546 0.00557 Eigenvalues --- 0.00637 0.00737 0.00821 0.00846 0.00973 Eigenvalues --- 0.01028 0.01324 0.01356 0.01579 0.01657 Eigenvalues --- 0.01724 0.01933 0.02243 0.02268 0.02389 Eigenvalues --- 0.02478 0.02524 0.02918 0.03234 0.03330 Eigenvalues --- 0.03415 0.03589 0.04217 0.04342 0.04600 Eigenvalues --- 0.05280 0.05767 0.05851 0.06330 0.06348 Eigenvalues --- 0.06380 0.06385 0.06625 0.06683 0.06786 Eigenvalues --- 0.06854 0.06900 0.06946 0.06971 0.07019 Eigenvalues --- 0.07121 0.07306 0.07336 0.07504 0.07548 Eigenvalues --- 0.07618 0.07683 0.07732 0.07902 0.07982 Eigenvalues --- 0.08161 0.08221 0.08241 0.08283 0.08376 Eigenvalues --- 0.08681 0.08762 0.08824 0.08898 0.09205 Eigenvalues --- 0.09303 0.10052 0.10179 0.10517 0.10907 Eigenvalues --- 0.11311 0.11745 0.12091 0.12557 0.12971 Eigenvalues --- 0.14270 0.15193 0.15439 0.15592 0.15805 Eigenvalues --- 0.15895 0.15927 0.16002 0.16051 0.16321 Eigenvalues --- 0.16699 0.17054 0.20579 0.21936 0.22728 Eigenvalues --- 0.23400 0.23520 0.23881 0.24014 0.24304 Eigenvalues --- 0.25005 0.25168 0.26344 0.27647 0.27926 Eigenvalues --- 0.28293 0.28443 0.28821 0.29961 0.36358 Eigenvalues --- 0.37228 0.37233 0.37235 0.39967 0.54056 Eigenvalues --- 0.61391 0.83463 RFO step: Lambda=-3.07139001D-02 EMin= 2.29851928D-03 Quartic linear search produced a step of 0.99696. Iteration 1 RMS(Cart)= 0.15569742 RMS(Int)= 0.05005786 Iteration 2 RMS(Cart)= 0.07788772 RMS(Int)= 0.00926858 Iteration 3 RMS(Cart)= 0.02417065 RMS(Int)= 0.00510115 Iteration 4 RMS(Cart)= 0.00042596 RMS(Int)= 0.00509603 Iteration 5 RMS(Cart)= 0.00000218 RMS(Int)= 0.00509603 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00509603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.22555 0.00228 0.11865 0.00341 0.12202 6.34757 R2 5.75102 -0.00288 0.01144 -0.06665 -0.05516 5.69585 R3 5.65998 -0.00075 0.04285 -0.02271 0.02136 5.68134 R4 5.78696 -0.00051 0.15327 -0.06067 0.09259 5.87955 R5 5.80278 -0.00305 0.00931 -0.07258 -0.06314 5.73965 R6 2.70875 -0.01331 -0.04309 -0.01789 -0.06117 2.64758 R7 2.65678 -0.00264 -0.01634 -0.00839 -0.02231 2.63447 R8 2.05811 -0.00192 0.00071 -0.02477 -0.02406 2.03405 R9 5.56563 -0.00104 0.00754 -0.02239 -0.01652 5.54910 R10 5.54009 -0.00089 0.00120 -0.02224 -0.02301 5.51709 R11 5.56822 -0.00110 0.00498 -0.02251 -0.01944 5.54878 R12 2.75934 -0.02582 -0.05042 -0.07611 -0.12906 2.63028 R13 2.87980 -0.00955 0.02105 0.00368 0.02473 2.90453 R14 5.48093 -0.00182 0.02258 -0.03945 -0.01633 5.46460 R15 5.47249 -0.00160 0.02663 -0.03827 -0.01096 5.46153 R16 2.62716 0.00286 -0.05551 0.05639 -0.00158 2.62558 R17 2.05563 -0.00029 -0.00102 -0.01579 -0.01681 2.03882 R18 5.45497 -0.00150 0.03077 -0.03505 -0.00363 5.45135 R19 5.47056 -0.00150 0.03559 -0.03560 0.00074 5.47130 R20 2.80132 -0.02255 -0.02381 -0.04761 -0.07134 2.72998 R21 2.05224 -0.00074 0.00076 -0.01941 -0.01865 2.03359 R22 5.47981 -0.00158 0.02886 -0.03847 -0.00901 5.47080 R23 5.48239 -0.00176 0.02121 -0.03915 -0.01746 5.46493 R24 2.77894 -0.02324 -0.03211 -0.04150 -0.07102 2.70792 R25 3.26429 0.01664 0.01565 0.12364 0.13929 3.40358 R26 5.50353 -0.00153 -0.00004 -0.03047 -0.03098 5.47255 R27 5.49539 -0.00024 0.02558 -0.01396 0.01082 5.50622 R28 2.05363 0.00010 0.00073 -0.01583 -0.01511 2.03853 R29 5.50979 -0.00193 -0.01115 -0.04121 -0.05353 5.45626 R30 5.52574 -0.00196 -0.00961 -0.04102 -0.05182 5.47392 R31 5.48509 -0.00070 0.02589 -0.02146 0.00370 5.48879 R32 5.47686 -0.00160 -0.00399 -0.03124 -0.03581 5.44105 R33 2.34385 -0.00504 -0.01071 0.01325 0.00254 2.34639 R34 2.63351 -0.00411 0.00065 0.01648 0.01713 2.65065 R35 5.74703 0.00043 0.08234 -0.02297 0.05813 5.80516 R36 5.26494 -0.00138 0.00797 -0.02421 -0.01195 5.25299 R37 5.77043 0.00053 0.08649 -0.02135 0.06478 5.83521 R38 5.26419 -0.00157 -0.00194 -0.02750 -0.02638 5.23781 R39 1.86324 -0.00045 0.00436 -0.02714 -0.02278 1.84045 R40 5.27396 -0.00067 -0.02502 -0.01154 -0.03758 5.23638 R41 6.90929 0.00148 0.04869 0.01318 0.05705 6.96634 R42 5.27432 -0.00050 -0.01007 -0.00953 -0.01905 5.25527 R43 5.79073 0.00072 0.08871 -0.01784 0.07008 5.86080 R44 5.25886 -0.00181 0.00339 -0.02915 -0.02143 5.23743 R45 5.78137 0.00050 0.08647 -0.02116 0.06473 5.84610 R46 5.25470 -0.00175 0.00208 -0.02899 -0.02259 5.23211 R47 5.77159 0.00058 0.08713 -0.02099 0.06580 5.83738 R48 5.25854 -0.00156 -0.00225 -0.02711 -0.02632 5.23222 R49 5.74366 0.00054 0.08384 -0.02145 0.06124 5.80490 R50 5.26772 -0.00159 0.00761 -0.02679 -0.01488 5.25285 R51 5.28379 -0.00050 -0.00564 -0.01048 -0.01558 5.26822 R52 6.84150 0.00197 0.06111 0.01865 0.07457 6.91607 R53 5.26905 -0.00031 -0.00859 -0.00598 -0.01377 5.25527 R54 5.27445 -0.00042 -0.00738 -0.00842 -0.01501 5.25944 R55 5.28606 -0.00062 -0.02213 -0.01213 -0.03536 5.25070 A1 1.61066 0.00042 0.00125 0.00821 0.00943 1.62009 A2 1.66946 -0.00040 -0.00460 -0.00099 -0.00558 1.66388 A3 2.87481 0.00053 0.03622 -0.00275 0.03335 2.90816 A4 1.59182 -0.00002 -0.00171 0.00303 0.00111 1.59293 A5 2.01881 0.00060 0.00769 0.00739 0.01553 2.03434 A6 1.45311 -0.00053 0.00460 -0.01412 -0.00791 1.44520 A7 2.23950 -0.00130 -0.01954 -0.01666 -0.03695 2.20255 A8 1.73591 -0.00010 -0.03085 0.00422 -0.02672 1.70918 A9 2.01116 0.00068 0.01257 0.00725 0.02017 2.03133 A10 1.40183 0.00026 0.02006 -0.00327 0.01717 1.41900 A11 2.04985 0.00752 0.02426 0.03671 0.03260 2.08244 A12 2.11402 -0.00443 -0.02133 -0.01729 -0.02772 2.08629 A13 2.11067 -0.00269 0.00592 -0.01476 0.00268 2.11335 A14 1.80527 -0.00072 -0.01558 -0.01130 -0.02631 1.77896 A15 1.77812 -0.00007 -0.00993 -0.00407 -0.01329 1.76483 A16 1.80998 -0.00046 -0.01542 -0.00945 -0.02414 1.78584 A17 1.99162 0.00044 0.00869 0.00677 0.01422 2.00583 A18 2.05918 -0.00014 0.00941 0.00210 0.00961 2.06880 A19 1.97416 0.00064 0.01267 0.00952 0.02113 1.99529 A20 2.15053 -0.00980 0.03756 -0.03364 -0.02756 2.12296 A21 2.05489 0.00586 -0.01836 0.04118 0.03573 2.09062 A22 2.04889 0.00435 -0.02403 0.02483 0.01318 2.06207 A23 2.15817 0.00060 0.01513 0.00378 0.01695 2.17512 A24 2.09438 0.00117 0.01479 0.00916 0.02162 2.11600 A25 1.99616 -0.00166 -0.02633 -0.01096 -0.03320 1.96296 A26 2.08402 0.00074 0.05251 -0.01202 0.00588 2.08990 A27 2.07118 0.00003 -0.03364 0.00588 -0.01228 2.05890 A28 2.12369 -0.00068 -0.01127 0.00339 0.00862 2.13231 A29 2.17466 0.00047 0.01163 0.00171 0.01095 2.18562 A30 2.16240 0.00059 0.01326 0.00286 0.01379 2.17619 A31 1.90978 -0.00101 -0.02345 -0.00340 -0.02213 1.88765 A32 2.04033 0.00980 0.04823 0.04176 0.05805 2.09838 A33 2.17026 -0.00645 -0.01356 -0.04301 -0.04108 2.12918 A34 2.06857 -0.00314 -0.03186 0.00250 -0.01444 2.05414 A35 2.09918 0.00102 0.01417 0.00840 0.02002 2.11920 A36 2.16157 0.00048 0.01353 0.00250 0.01372 2.17529 A37 1.99235 -0.00135 -0.02275 -0.00784 -0.02637 1.96598 A38 2.09860 -0.00921 0.02094 -0.03171 -0.03904 2.05956 A39 2.04857 0.00852 -0.00671 0.05672 0.06221 2.11078 A40 2.09564 0.00102 -0.02171 0.01128 0.00090 2.09654 A41 1.68098 0.00095 0.00982 0.01239 0.02138 1.70236 A42 1.81125 -0.00039 -0.00421 -0.00283 -0.00802 1.80323 A43 2.21135 -0.00077 0.00793 -0.01169 -0.00340 2.20795 A44 2.07712 0.00315 0.04342 0.00847 0.02719 2.10431 A45 2.12345 -0.00089 -0.00387 -0.00972 -0.00277 2.12068 A46 2.08090 -0.00221 -0.03252 -0.00099 -0.02308 2.05782 A47 1.76465 0.00023 0.00065 0.00249 0.00223 1.76688 A48 1.75688 0.00008 -0.00227 0.00174 -0.00137 1.75551 A49 2.13588 -0.00024 0.01599 -0.00338 0.01297 2.14885 A50 2.16056 -0.00443 0.00496 -0.03991 -0.03494 2.12562 A51 1.82971 -0.00018 -0.00527 0.00111 -0.00515 1.82456 A52 1.69238 0.00104 0.01153 0.01396 0.02471 1.71710 A53 2.21705 -0.00070 0.01006 -0.01124 -0.00084 2.21621 A54 2.26305 -0.00526 0.01284 -0.03270 -0.02045 2.24259 A55 1.88755 0.00441 -0.00549 0.03202 0.02593 1.91348 A56 2.13245 0.00087 -0.00734 0.00206 -0.00589 2.12655 A57 1.46788 -0.00029 -0.00602 -0.00112 -0.00679 1.46109 A58 1.71155 -0.00265 -0.04266 -0.01641 -0.06133 1.65022 A59 1.49879 -0.00287 -0.05140 -0.02105 -0.06921 1.42958 A60 1.46349 0.00001 0.00076 0.00052 0.00159 1.46508 A61 1.69543 -0.00263 -0.04091 -0.01375 -0.05639 1.63904 A62 1.52757 -0.00308 -0.05587 -0.02448 -0.07764 1.44994 A63 1.96252 -0.00394 0.01092 -0.03430 -0.02339 1.93913 A64 1.97227 -0.00009 -0.01294 0.00212 -0.01008 1.96220 A65 2.22378 0.00132 0.03128 0.01195 0.04384 2.26762 A66 2.04749 -0.00121 -0.01792 -0.01334 -0.03277 2.01472 A67 1.97833 0.00009 -0.00731 0.00251 -0.00366 1.97467 A68 1.78339 0.00020 0.00243 -0.00106 0.00197 1.78536 A69 2.16632 0.00310 0.02914 0.01766 0.04517 2.21148 A70 1.89693 0.00008 0.00633 -0.00182 0.00202 1.89895 A71 2.10947 -0.00327 -0.02313 -0.02215 -0.04549 2.06398 A72 1.48246 -0.00043 -0.00436 -0.00255 -0.00657 1.47589 A73 1.69287 -0.00249 -0.04011 -0.01397 -0.05664 1.63624 A74 1.57667 -0.00338 -0.05457 -0.02662 -0.07816 1.49851 A75 1.45441 -0.00013 -0.00129 0.00069 -0.00023 1.45418 A76 1.70348 -0.00261 -0.04243 -0.01480 -0.05936 1.64413 A77 1.56585 -0.00349 -0.05599 -0.02692 -0.07961 1.48623 A78 1.45454 -0.00006 -0.00096 -0.00141 -0.00207 1.45247 A79 1.69384 -0.00248 -0.04004 -0.01268 -0.05458 1.63926 A80 1.52599 -0.00319 -0.05668 -0.02534 -0.07944 1.44655 A81 1.46739 -0.00061 -0.00911 -0.00531 -0.01407 1.45331 A82 1.72410 -0.00263 -0.04276 -0.01611 -0.06137 1.66273 A83 1.49318 -0.00291 -0.05040 -0.02165 -0.06926 1.42393 A84 1.86358 -0.00061 0.00096 -0.00872 -0.00707 1.85651 A85 2.01895 -0.00010 -0.01113 0.00083 -0.00916 2.00980 A86 2.22619 0.00254 0.02848 0.01107 0.03776 2.26395 A87 1.79764 0.00084 0.00977 0.00549 0.01273 1.81038 A88 2.01014 -0.00252 -0.01846 -0.01393 -0.03249 1.97765 A89 1.97530 0.00016 -0.00851 0.00359 -0.00364 1.97167 A90 1.89640 -0.00047 0.00137 -0.00809 -0.00601 1.89039 A91 2.27939 0.00261 0.03030 0.01069 0.03907 2.31846 A92 1.78785 0.00067 0.00857 0.00418 0.01020 1.79805 A93 2.00329 -0.00283 -0.02297 -0.01619 -0.03926 1.96403 A94 1.96948 0.00028 -0.00730 0.00446 -0.00165 1.96782 A95 1.76657 0.00003 0.00228 -0.00313 -0.00029 1.76628 A96 2.16140 0.00300 0.03174 0.01673 0.04645 2.20785 A97 1.91482 0.00019 0.00606 -0.00110 0.00253 1.91735 A98 2.12364 -0.00337 -0.02661 -0.02334 -0.04999 2.07365 A99 1.97217 -0.00015 -0.01348 0.00154 -0.01111 1.96107 A100 2.21656 0.00132 0.03080 0.01260 0.04386 2.26042 A101 2.04969 -0.00115 -0.01734 -0.01342 -0.03220 2.01749 A102 2.54585 0.00638 0.10332 0.04665 0.15265 2.69851 A103 2.61741 0.00592 0.10230 0.03923 0.14397 2.76138 A104 1.51834 -0.00035 0.00260 -0.01084 -0.01190 1.50643 A105 2.52713 0.00647 0.10338 0.04867 0.15506 2.68219 D1 -0.03975 0.00036 0.00781 0.00564 0.01392 -0.02583 D2 2.03106 0.00055 0.00746 0.00727 0.01511 2.04618 D3 -2.19865 0.00105 0.01165 0.01264 0.02462 -2.17403 D4 -2.06569 -0.00026 0.00031 -0.00279 -0.00244 -2.06812 D5 0.00513 -0.00007 -0.00004 -0.00116 -0.00124 0.00388 D6 2.05860 0.00043 0.00415 0.00422 0.00826 2.06686 D7 1.22655 -0.00069 -0.00712 -0.01571 -0.02288 1.20368 D8 -2.98582 -0.00050 -0.00747 -0.01408 -0.02168 -3.00750 D9 -0.93235 0.00000 -0.00328 -0.00870 -0.01218 -0.94453 D10 2.20163 -0.00092 -0.01182 -0.01038 -0.02248 2.17914 D11 -2.01075 -0.00073 -0.01217 -0.00875 -0.02129 -2.03203 D12 0.04272 -0.00023 -0.00798 -0.00337 -0.01178 0.03094 D13 1.17489 -0.00046 0.00291 -0.00788 -0.00540 1.16948 D14 -1.09854 0.00012 -0.00829 0.00070 -0.00773 -1.10627 D15 2.87458 -0.00064 -0.00082 -0.00420 -0.00525 2.86934 D16 0.60116 -0.00006 -0.01202 0.00438 -0.00758 0.59358 D17 -1.71066 -0.00103 -0.03330 -0.00656 -0.03993 -1.75059 D18 2.29910 -0.00045 -0.04451 0.00202 -0.04226 2.25684 D19 -0.45427 -0.00066 0.00581 -0.01683 -0.01065 -0.46491 D20 -2.72769 -0.00007 -0.00539 -0.00825 -0.01298 -2.74067 D21 1.08709 0.00007 0.00937 0.00073 0.01011 1.09719 D22 -1.11757 0.00021 -0.00738 0.00279 -0.00433 -1.12189 D23 -0.57584 -0.00029 0.00911 -0.00904 0.00007 -0.57577 D24 -2.78050 -0.00015 -0.00764 -0.00698 -0.01436 -2.79485 D25 -2.09463 0.00026 0.01716 0.00371 0.01990 -2.07473 D26 1.98391 0.00040 0.00041 0.00577 0.00547 1.98937 D27 2.72793 -0.00006 0.00700 0.00459 0.01124 2.73917 D28 0.52328 0.00008 -0.00975 0.00665 -0.00319 0.52009 D29 -2.46844 0.00006 0.00411 -0.00171 0.00268 -2.46576 D30 -1.18186 -0.00091 -0.01422 -0.02008 -0.03495 -1.21681 D31 0.82515 -0.00037 -0.00422 -0.01462 -0.01841 0.80673 D32 2.81836 0.00037 0.01468 -0.00805 0.00658 2.82493 D33 1.10747 -0.00019 0.00952 -0.00138 0.00814 1.11562 D34 -1.18409 0.00018 -0.00481 0.00421 -0.00040 -1.18449 D35 2.74574 0.00024 0.00824 0.01027 0.01802 2.76376 D36 0.45417 0.00061 -0.00609 0.01586 0.00948 0.46365 D37 -0.58242 0.00022 0.01441 -0.00229 0.01223 -0.57020 D38 -2.87399 0.00059 0.00009 0.00329 0.00369 -2.87031 D39 -2.25734 0.00030 0.04132 -0.00461 0.03638 -2.22096 D40 1.73428 0.00067 0.02699 0.00098 0.02783 1.76211 D41 0.14746 -0.00416 -0.35382 0.07958 -0.27166 -0.12419 D42 -2.73121 -0.00678 -0.32760 -0.06929 -0.40048 -3.13170 D43 -2.85444 -0.00715 -0.41319 0.04312 -0.36154 3.06720 D44 0.55006 -0.00977 -0.38697 -0.10574 -0.49036 0.05970 D45 -0.24495 0.00283 0.27211 -0.01144 0.26998 0.02503 D46 2.83325 0.00378 0.34898 -0.05280 0.30360 3.13685 D47 2.75724 0.00567 0.32801 0.02471 0.35878 3.11602 D48 -0.44774 0.00661 0.40489 -0.01665 0.39240 -0.05534 D49 1.44239 0.00012 0.00439 0.00152 0.00676 1.44915 D50 -1.40418 -0.00007 -0.00573 -0.00503 -0.01177 -1.41595 D51 -0.47402 0.00042 0.02110 0.00984 0.03141 -0.44261 D52 2.96260 0.00023 0.01098 0.00328 0.01288 2.97548 D53 -2.85550 -0.00102 -0.02066 -0.01687 -0.03616 -2.89166 D54 0.58112 -0.00121 -0.03078 -0.02343 -0.05469 0.52643 D55 1.39261 0.00021 0.00300 0.00479 0.00860 1.40121 D56 -1.43196 0.00018 0.00100 0.00040 0.00084 -1.43112 D57 -2.95766 -0.00050 -0.01720 -0.00798 -0.02402 -2.98168 D58 0.50096 -0.00052 -0.01921 -0.01237 -0.03178 0.46918 D59 -0.53895 0.00053 0.02109 0.01420 0.03574 -0.50320 D60 2.91967 0.00051 0.01909 0.00981 0.02798 2.94765 D61 1.41198 0.00008 0.00843 0.00592 0.01536 1.42734 D62 -1.45303 -0.00044 -0.00922 -0.00674 -0.01684 -1.46987 D63 -0.57073 0.00136 0.03358 0.02535 0.05950 -0.51123 D64 2.84745 0.00084 0.01592 0.01268 0.02731 2.87475 D65 -2.95941 0.00001 -0.00608 0.00000 -0.00486 -2.96427 D66 0.45877 -0.00050 -0.02373 -0.01267 -0.03706 0.42171 D67 -0.15629 0.00546 0.38864 -0.07604 0.30614 0.14985 D68 2.88755 0.00645 0.45218 -0.10709 0.33607 -3.05956 D69 2.72323 0.00830 0.36322 0.07468 0.43623 -3.12372 D70 -0.51612 0.00929 0.42676 0.04363 0.46617 -0.04995 D71 -1.68160 0.00076 -0.02081 0.11722 0.09785 -1.58376 D72 1.47776 -0.00007 0.01497 0.02749 0.04428 1.52204 D73 1.70740 0.00050 -0.00461 -0.01368 -0.02011 1.68729 D74 -1.41642 -0.00033 0.03117 -0.10340 -0.07368 -1.49010 D75 -1.02797 -0.00012 -0.00840 -0.00649 -0.01723 -1.04521 D76 0.45503 -0.00277 -0.05710 -0.02616 -0.08083 0.37420 D77 1.83352 0.00047 0.00743 0.00267 0.00751 1.84103 D78 -2.96666 -0.00218 -0.04127 -0.01700 -0.05609 -3.02275 D79 1.02973 -0.00004 0.00477 0.00496 0.01113 1.04086 D80 -0.48374 0.00279 0.05687 0.02814 0.08294 -0.40081 D81 -1.84292 -0.00052 -0.01084 -0.00305 -0.01226 -1.85518 D82 2.92679 0.00230 0.04126 0.02013 0.05955 2.98634 D83 0.25152 -0.00341 -0.33020 0.01343 -0.32702 -0.07550 D84 -2.79206 -0.00582 -0.35794 -0.00225 -0.36489 3.12624 D85 -2.78927 -0.00448 -0.39372 0.04534 -0.35704 3.13687 D86 0.45033 -0.00689 -0.42147 0.02966 -0.39491 0.05542 D87 -1.01221 0.00011 -0.00425 -0.00674 -0.01319 -1.02540 D88 0.55366 -0.00314 -0.05686 -0.03273 -0.08730 0.46637 D89 1.85145 0.00034 0.00253 -0.00203 -0.00178 1.84967 D90 -2.86587 -0.00291 -0.05008 -0.02802 -0.07588 -2.94174 D91 1.05387 -0.00027 0.00160 0.00448 0.00801 1.06189 D92 -0.49629 0.00298 0.05394 0.02997 0.08139 -0.41489 D93 -1.81215 -0.00048 -0.00487 0.00003 -0.00282 -1.81498 D94 2.92087 0.00277 0.04747 0.02551 0.07056 2.99143 D95 -0.35886 0.00581 0.28003 0.06272 0.33954 -0.01932 D96 2.48157 0.00729 0.24788 0.19675 0.44788 2.92945 D97 2.69065 0.00783 0.30710 0.07461 0.37402 3.06467 D98 -0.75211 0.00930 0.27496 0.20864 0.48236 -0.26974 D99 -1.04422 0.00002 -0.00723 -0.00620 -0.01491 -1.05914 D100 0.46666 -0.00292 -0.06020 -0.03053 -0.08864 0.37802 D101 1.84619 0.00072 0.01411 0.00658 0.01885 1.86504 D102 -2.92612 -0.00222 -0.03887 -0.01775 -0.05488 -2.98100 D103 1.04152 0.00017 0.01123 0.00869 0.02232 1.06384 D104 -0.43422 0.00293 0.05961 0.02971 0.08680 -0.34742 D105 -1.83865 -0.00064 -0.01079 -0.00551 -0.01348 -1.85212 D106 2.96880 0.00212 0.03760 0.01552 0.05101 3.01981 D107 0.36023 -0.00651 -0.25078 -0.06938 -0.31584 0.04439 D108 -2.71954 -0.00747 -0.32803 -0.02871 -0.34894 -3.06849 D109 -2.47207 -0.00925 -0.22039 -0.21456 -0.43394 -2.90601 D110 0.73134 -0.01021 -0.29764 -0.17389 -0.46704 0.26430 D111 2.50032 0.00246 0.08210 -0.01913 0.06153 2.56185 D112 -0.94190 0.00209 0.05694 0.10690 0.16528 -0.77662 D113 -1.79232 0.00025 -0.00434 0.00822 0.00511 -1.78721 D114 1.03924 0.00006 -0.00703 0.00837 0.00153 1.04077 D115 0.16968 0.00021 0.00171 0.01005 0.01129 0.18097 D116 3.00124 0.00003 -0.00097 0.01019 0.00772 3.00896 D117 1.72011 0.00044 0.01212 -0.00133 0.00876 1.72886 D118 -0.31766 0.00018 0.00654 0.00029 0.00688 -0.31078 D119 -1.16569 0.00133 0.02167 0.01076 0.03365 -1.13204 D120 -0.18062 -0.00010 -0.00148 -0.00956 -0.01132 -0.19194 D121 -2.21839 -0.00036 -0.00706 -0.00794 -0.01320 -2.23159 D122 -3.06642 0.00079 0.00807 0.00253 0.01357 -3.05285 D123 0.30258 -0.00005 -0.00733 0.00221 -0.00508 0.29749 D124 -1.68583 -0.00063 -0.01403 0.00072 -0.01121 -1.69704 D125 1.19000 -0.00145 -0.02261 -0.01101 -0.03502 1.15498 D126 2.22852 0.00012 -0.00270 0.00477 0.00072 2.22924 D127 0.24012 -0.00046 -0.00939 0.00329 -0.00540 0.23471 D128 3.11595 -0.00128 -0.01798 -0.00845 -0.02922 3.08673 D129 1.71200 0.00070 0.01387 -0.00044 0.01134 1.72334 D130 -0.26137 0.00008 0.00724 -0.00258 0.00457 -0.25681 D131 -1.17359 0.00150 0.02399 0.01163 0.03723 -1.13636 D132 -0.21795 0.00046 0.00778 -0.00341 0.00378 -0.21417 D133 -2.19132 -0.00017 0.00115 -0.00555 -0.00299 -2.19431 D134 -3.10353 0.00125 0.01791 0.00867 0.02967 -3.07387 D135 -1.71707 -0.00069 -0.01571 -0.00115 -0.01490 -1.73198 D136 0.32795 -0.00034 -0.01049 -0.00228 -0.01284 0.31511 D137 1.17254 -0.00167 -0.02958 -0.01408 -0.04542 1.12711 D138 0.21872 0.00018 0.00103 0.01265 0.01402 0.23275 D139 2.26374 0.00053 0.00625 0.01152 0.01609 2.27983 D140 3.10833 -0.00081 -0.01284 -0.00028 -0.01650 3.09183 D141 1.79344 -0.00001 0.00586 -0.00504 -0.00014 1.79329 D142 -1.01990 0.00017 0.01028 -0.00477 0.00564 -1.01426 D143 -0.20558 -0.00035 -0.00185 -0.01350 -0.01487 -0.22046 D144 -3.01892 -0.00017 0.00257 -0.01323 -0.00909 -3.02801 D145 -2.99597 -0.00243 -0.12541 0.01496 -0.11005 -3.10602 D146 0.16178 -0.00310 -0.09262 -0.06619 -0.15919 0.00259 D147 -0.46432 -0.00070 -0.01210 -0.00014 -0.01014 -0.47446 D148 1.50560 -0.00035 -0.00925 -0.00116 -0.00851 1.49709 D149 2.43077 -0.00054 -0.01309 -0.00542 -0.01852 2.41226 D150 -2.18452 0.00162 0.02485 0.01390 0.04283 -2.14169 D151 -0.21460 0.00196 0.02770 0.01288 0.04446 -0.17014 D152 0.71057 0.00178 0.02386 0.00861 0.03446 0.74503 D153 -0.81461 0.00132 0.03068 0.02124 0.05026 -0.76435 D154 0.64169 0.00082 0.01860 0.01839 0.04220 0.68389 D155 0.48066 0.00048 0.01018 -0.00102 0.00788 0.48854 D156 -2.38471 0.00018 0.00323 -0.00569 -0.00328 -2.38799 D157 2.18163 -0.00182 -0.02479 -0.01210 -0.04024 2.14140 D158 -0.68373 -0.00212 -0.03174 -0.01677 -0.05140 -0.73513 D159 0.82188 -0.00111 -0.02453 -0.02072 -0.04288 0.77899 D160 -0.63522 -0.00087 -0.01828 -0.01883 -0.04149 -0.67671 D161 -1.35107 0.00215 0.03591 0.02231 0.05725 -1.29382 D162 1.46895 0.00216 0.03439 0.02506 0.05756 1.52650 D163 0.01144 -0.00014 -0.00042 -0.00307 -0.00354 0.00790 D164 2.14561 -0.00011 -0.00778 -0.00340 -0.01094 2.13467 D165 -2.08416 -0.00038 0.00390 -0.00460 -0.00127 -2.08543 D166 0.05001 -0.00035 -0.00346 -0.00492 -0.00867 0.04134 D167 -0.49734 -0.00063 -0.01594 0.00001 -0.01374 -0.51108 D168 1.54104 -0.00071 -0.01315 -0.00542 -0.01653 1.52451 D169 2.43087 -0.00053 -0.01668 -0.00639 -0.02303 2.40784 D170 -2.19017 0.00156 0.01993 0.01166 0.03548 -2.15470 D171 -0.15179 0.00149 0.02272 0.00623 0.03269 -0.11910 D172 0.73804 0.00167 0.01919 0.00527 0.02618 0.76422 D173 -0.85906 0.00151 0.02901 0.02367 0.05097 -0.80809 D174 0.62346 0.00067 0.01604 0.01791 0.03912 0.66258 D175 0.47011 0.00057 0.01674 -0.00033 0.01404 0.48415 D176 -1.55589 0.00082 0.01464 0.00629 0.01895 -1.53693 D177 -2.43933 0.00054 0.01720 0.00630 0.02340 -2.41593 D178 2.17508 -0.00164 -0.01961 -0.01205 -0.03608 2.13900 D179 0.14909 -0.00140 -0.02171 -0.00543 -0.03117 0.11792 D180 -0.73435 -0.00167 -0.01915 -0.00542 -0.02672 -0.76107 D181 0.83241 -0.00140 -0.02899 -0.02263 -0.04975 0.78266 D182 -0.62030 -0.00086 -0.01884 -0.02000 -0.04421 -0.66451 D183 -0.46762 -0.00017 -0.00746 0.00504 -0.00100 -0.46862 D184 2.37962 0.00015 -0.00176 0.00979 0.00907 2.38869 D185 -2.16771 0.00193 0.02606 0.01462 0.04391 -2.12380 D186 0.67953 0.00226 0.03176 0.01937 0.05398 0.73352 D187 -0.81195 0.00114 0.02601 0.02166 0.04549 -0.76647 D188 0.63599 0.00081 0.01805 0.01771 0.04018 0.67617 D189 0.44783 0.00053 0.01101 -0.00310 0.00571 0.45354 D190 -1.50751 0.00023 0.00862 -0.00110 0.00547 -1.50204 D191 -2.44796 0.00046 0.01548 0.00307 0.01852 -2.42944 D192 2.18140 -0.00172 -0.02586 -0.01631 -0.04594 2.13546 D193 0.22606 -0.00202 -0.02825 -0.01431 -0.04617 0.17989 D194 -0.71439 -0.00179 -0.02139 -0.01014 -0.03313 -0.74751 D195 0.80857 -0.00151 -0.03188 -0.02351 -0.05363 0.75493 D196 -0.64518 -0.00067 -0.01644 -0.01610 -0.03766 -0.68284 D197 -0.04671 0.00024 0.00297 0.00505 0.00808 -0.03862 D198 2.03784 0.00065 -0.00160 0.00806 0.00712 2.04496 D199 -2.14090 -0.00008 0.00769 0.00241 0.00972 -2.13118 D200 -0.05635 0.00033 0.00312 0.00541 0.00876 -0.04760 D201 1.33235 -0.00232 -0.03851 -0.02487 -0.06264 1.26970 D202 -1.46829 -0.00232 -0.03509 -0.02730 -0.06072 -1.52901 Item Value Threshold Converged? Maximum Force 0.025817 0.000450 NO RMS Force 0.003627 0.000300 NO Maximum Displacement 1.200931 0.001800 NO RMS Displacement 0.224152 0.001200 NO Predicted change in Energy=-6.656492D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.434782 -0.610365 2.384283 2 6 0 0.358882 0.878190 -3.380826 3 52 0 0.700854 0.163911 5.641968 4 6 0 0.976088 0.200981 -4.440713 5 48 0 3.608663 0.404383 5.973050 6 6 0 1.655390 -0.997886 -4.244215 7 48 0 -0.761839 2.688616 5.741816 8 6 0 1.580974 -1.638611 -3.013622 9 48 0 -0.676853 -2.083836 6.934775 10 6 0 0.879977 -1.019562 -1.912542 11 52 0 3.414259 -0.463630 1.952922 12 6 0 0.294940 0.270735 -2.127659 13 52 0 -1.152493 1.833524 1.644945 14 16 0 0.488824 -1.952293 -0.422254 15 52 0 -1.161837 -3.109714 3.039419 16 6 0 1.064189 0.866064 -5.823575 17 52 0 5.143771 2.772796 5.343568 18 8 0 0.261022 0.795100 -6.767818 19 52 0 5.275032 -1.930331 6.326746 20 8 0 2.219502 1.658483 -5.892717 21 48 0 4.145638 -2.750366 3.572317 22 1 0 -0.097903 1.836631 -3.557805 23 48 0 4.036848 2.327234 2.512822 24 1 0 2.174176 -1.429321 -5.086084 25 1 0 2.080053 -2.573464 -2.826461 26 52 0 -3.633327 2.945139 5.843806 27 52 0 0.349406 5.265863 5.030743 28 1 0 -0.168078 0.761770 -1.286121 29 52 0 0.662284 -4.607721 7.401544 30 52 0 -3.536949 -2.251522 7.328346 31 1 0 2.280070 2.116078 -6.750313 32 48 0 0.728655 3.934631 2.264068 33 48 0 -3.573202 1.376803 3.168847 34 48 0 -3.603012 -2.116384 4.260213 35 48 0 0.927597 -4.617846 4.323965 36 48 0 2.966876 4.494416 5.499251 37 48 0 3.198040 -3.503505 7.272105 38 52 0 3.174146 4.544173 1.072440 39 52 0 3.400801 -5.408787 3.335016 40 48 0 -3.993063 0.476429 7.051046 41 52 0 -5.558183 -0.565807 3.027702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.954666 0.000000 3 Te 3.358989 9.057481 0.000000 4 C 6.894336 1.401041 10.086505 0.000000 5 Cd 4.897191 9.913656 2.936459 10.743290 0.000000 6 C 6.751077 2.438449 9.999876 1.391884 10.496386 7 Cd 4.856769 9.367831 2.919517 10.625094 4.936848 8 C 5.613237 2.821814 8.884984 2.405530 9.436398 9 Cd 4.910583 10.782299 2.936288 11.719826 5.047949 10 C 4.339165 2.455374 7.648746 2.809023 8.464981 11 Te 3.014114 6.291636 4.622276 6.874951 4.117361 12 C 4.599295 1.394102 7.780956 2.412271 8.753291 13 Te 3.006435 5.334350 4.711550 6.650661 6.591171 14 S 3.111325 4.096544 6.426357 4.584979 7.495814 15 Te 3.037292 7.709444 4.578154 8.454809 6.611560 16 C 8.363309 2.542563 11.492768 1.537012 12.076749 17 Te 6.509817 10.129154 5.160895 10.941479 2.891744 18 O 9.261019 3.389423 12.433609 2.505936 13.179114 19 Te 6.380701 11.238029 5.077191 11.788197 2.890117 20 O 8.765936 3.221857 11.729834 2.403894 12.012450 21 Cd 4.445389 8.709314 4.964172 9.108520 4.000538 22 H 6.448252 1.076375 9.384660 2.146704 10.326043 23 Cd 4.649827 7.096637 5.059682 7.889287 3.981693 24 H 7.713791 3.395262 10.945326 2.123629 11.301533 25 H 5.806250 3.896622 9.006093 3.394420 9.414649 26 Te 6.415561 10.261767 5.153746 11.599502 7.675843 27 Te 6.445238 9.487163 5.150440 10.758915 5.928296 28 H 3.964602 2.163107 7.007917 3.402213 8.190669 29 Te 6.418997 12.101520 5.085869 12.785192 5.986897 30 Te 6.550710 11.817740 5.161120 12.841068 7.742766 31 H 9.709760 4.071458 12.644110 3.271425 12.906549 32 Cd 4.556073 6.429883 5.062540 7.678246 5.874831 33 Cd 4.541840 7.655594 5.084781 8.943377 7.770993 34 Cd 4.700105 9.113153 5.062831 10.101705 7.829197 35 Cd 4.479412 9.481227 4.965254 10.002150 5.927089 36 Cd 6.494098 9.936523 4.889632 11.009074 4.167103 37 Cd 6.316380 11.863601 4.726862 12.484006 4.138568 38 Te 5.982835 6.418467 6.795915 7.354565 6.429825 39 Te 5.720666 9.689267 6.608079 9.889929 6.387126 40 Cd 6.524233 11.310385 4.910808 12.523133 7.678119 41 Te 6.027570 8.841155 6.822201 9.952984 9.677159 6 7 8 9 10 6 C 0.000000 7 Cd 10.915773 0.000000 8 C 1.389398 10.043473 0.000000 9 Cd 11.471201 4.920027 10.211102 0.000000 10 C 2.457322 8.662294 1.444644 9.046072 0.000000 11 Te 6.464020 6.460043 5.422921 6.646888 4.655476 12 C 2.817807 8.300094 2.466661 9.413612 1.432972 13 Te 7.112193 4.203349 6.421044 6.599564 4.992669 14 S 4.108425 7.816518 2.829554 7.449965 1.801096 15 Te 8.089988 6.409647 6.806354 4.057269 5.749753 16 C 2.513604 11.849656 3.799513 13.210172 4.345768 17 Te 10.877151 5.919621 10.099339 7.745868 9.231092 18 O 3.395237 12.693407 4.664677 14.033137 5.220134 19 Te 11.212336 7.623688 10.048564 5.984830 9.382531 20 O 3.176803 12.054540 4.423544 13.672541 4.980768 21 Cd 8.388724 7.640195 7.154585 5.916655 6.613918 22 H 3.402893 9.362139 3.897701 11.216037 3.438165 23 Cd 7.898437 5.795204 7.231931 7.824972 6.383629 24 H 1.078897 11.950774 2.165823 12.371653 3.451698 25 H 2.161668 10.448981 1.076132 10.154900 2.165651 26 Te 12.053470 2.884728 11.254054 5.934774 9.810693 27 Te 11.267874 2.895288 10.672410 7.661372 9.380686 28 H 3.895092 7.311442 3.435880 8.714325 2.159622 29 Te 12.232779 7.617044 10.869006 2.895023 9.983711 30 Te 12.745828 5.884155 11.555305 2.891914 10.316054 31 H 4.045680 12.869899 5.343153 14.617260 5.932666 32 Cd 8.218655 3.983573 7.722790 7.746799 6.481589 33 Cd 9.377142 4.030483 8.595415 5.877676 7.168952 34 Cd 10.061169 5.775417 8.944867 3.964436 7.707341 35 Cd 9.329925 7.632096 7.946252 3.976405 7.200273 36 Cd 11.261460 4.150068 10.583182 7.655774 9.470680 37 Cd 11.886274 7.507649 10.577756 4.140537 9.792913 38 Te 7.828655 6.382644 7.580298 9.650268 6.717773 39 Te 8.941323 9.417441 7.604683 6.375016 7.290866 40 Cd 12.714619 4.129004 11.697898 4.191149 10.311664 41 Te 10.251980 6.400203 9.413610 6.434051 8.127841 11 12 13 14 15 11 Te 0.000000 12 C 5.188505 0.000000 13 Te 5.121228 4.332425 0.000000 14 S 4.051635 2.808532 4.615153 0.000000 15 Te 5.396563 6.344157 5.136170 4.005931 0.000000 16 C 8.231939 3.821775 7.850379 6.119514 9.965675 17 Te 4.996213 9.251524 7.362403 8.788612 8.926013 18 O 9.358344 4.669816 8.593656 6.918543 10.651478 19 Te 4.974337 10.055992 8.797667 8.273891 7.323302 20 O 8.214917 4.450332 8.259379 6.779301 10.674841 21 Cd 2.895949 7.512966 7.266154 5.474103 5.346251 22 H 6.927813 2.156774 5.308557 4.952967 8.313943 23 Cd 2.913765 6.305960 5.284526 6.286294 7.540824 24 H 7.212348 3.895382 8.186552 4.986504 8.942958 25 H 5.392032 3.429931 7.061470 2.949250 6.723538 26 Te 8.742262 9.280515 5.002066 8.957705 7.115763 27 Te 7.189812 8.729088 5.049780 9.047452 8.740682 28 H 4.982584 1.078743 3.272442 2.923000 5.889503 29 Te 7.377963 10.711675 8.827315 8.263970 4.959796 30 Te 8.967219 10.510051 7.394206 8.738889 4.977202 31 H 9.148092 5.358635 9.074287 7.733340 11.618713 32 Cd 5.162748 5.735809 2.887331 6.475316 7.334706 33 Cd 7.327364 6.651231 2.896671 6.362306 5.095121 34 Cd 7.569496 7.854760 5.333520 6.220574 2.904544 35 Cd 5.390997 8.119232 7.288628 5.461161 2.879280 36 Cd 6.112186 9.118578 6.237405 9.097528 8.995545 37 Cd 6.130359 10.537004 8.892466 8.303570 6.089272 38 Te 5.090284 6.065701 5.137624 7.186733 9.013975 39 Te 5.134681 8.470193 8.720086 5.877418 5.117693 40 Cd 9.041183 10.133010 6.255916 9.046337 6.080247 41 Te 9.037162 7.844526 5.203740 7.098650 5.079317 16 17 18 19 20 16 C 0.000000 17 Te 12.040918 0.000000 18 O 1.241655 13.207505 0.000000 19 Te 13.159838 4.806586 14.284113 0.000000 20 O 1.402661 11.663925 2.312332 13.096990 0.000000 21 Cd 10.528850 5.885484 11.600817 3.087858 10.617666 22 H 2.725101 10.372367 3.393788 11.864350 3.294529 23 Cd 8.970353 3.071958 10.135806 5.848588 8.625721 24 H 2.654196 11.629872 3.381780 11.837188 3.191747 25 H 4.673866 10.233193 5.494578 9.716106 5.227882 26 Te 12.748215 8.793031 13.373170 10.166726 13.177901 27 Te 11.733941 5.412872 12.617510 8.816271 11.654717 28 H 4.702962 8.729991 5.498566 9.738101 5.265488 29 Te 14.318786 8.876431 15.169782 5.440685 14.779298 30 Te 14.278055 10.224383 14.913360 8.874535 14.940595 31 H 1.974777 12.445643 2.412850 14.012591 0.973926 32 Cd 8.656712 5.506944 9.573416 8.460063 8.598641 33 Cd 10.130642 9.091965 10.666628 9.959955 10.758565 34 Cd 11.504805 10.078886 12.042630 9.117283 12.297694 35 Cd 11.535358 8.569557 12.360095 5.489450 12.059930 36 Cd 12.041244 2.779764 13.095326 6.876751 11.763419 37 Cd 13.969370 6.848144 14.974095 2.771728 14.174492 38 Te 8.095395 5.025907 9.165777 8.598876 7.599471 39 Te 11.345189 8.602937 12.264325 4.956092 11.683015 40 Cd 13.837756 9.574473 14.462358 9.602848 14.406049 41 Te 11.146801 11.447328 11.474642 11.406321 12.042165 21 22 23 24 25 21 Cd 0.000000 22 H 9.480866 0.000000 23 Cd 5.188100 7.361343 0.000000 24 H 8.977735 4.261974 8.678976 0.000000 25 H 6.726240 4.972655 7.506919 2.534525 0.000000 26 Te 9.905087 10.105360 8.385038 13.127280 11.758879 27 Te 8.988788 9.258665 5.345344 12.268067 11.233247 28 H 7.385639 2.514120 5.879120 4.972600 4.307033 29 Te 5.499682 12.736361 9.131314 12.974163 10.524275 30 Te 8.566139 12.126348 10.075549 13.689814 11.609240 31 H 11.563707 3.990608 9.430616 3.918001 6.117878 32 Cd 7.620792 6.243317 3.686427 9.213373 8.372279 33 Cd 8.762237 7.585314 7.697178 10.442728 9.138250 34 Cd 7.804916 9.435757 9.009249 11.009142 9.095444 35 Cd 3.795819 10.238858 7.821881 10.013474 7.525705 36 Cd 7.588769 9.924059 3.841911 12.156000 10.957138 37 Cd 3.892762 12.516679 7.573103 12.572803 10.202741 38 Te 7.771968 6.283013 2.780967 8.637707 8.188970 39 Te 2.770974 10.594716 7.805548 9.394450 6.909938 40 Cd 9.420840 11.382888 9.407467 13.746878 11.989568 41 Te 9.961579 8.885678 10.034910 11.241377 9.830797 26 27 28 29 30 26 Te 0.000000 27 Te 4.680705 0.000000 28 H 8.222585 7.775437 0.000000 29 Te 8.827487 10.159048 10.246779 0.000000 30 Te 5.405409 8.768912 9.728220 4.815660 0.000000 31 H 13.937985 12.346736 6.138808 15.751247 15.846838 32 Cd 5.728918 3.093622 4.845102 9.968442 9.061500 33 Cd 3.101403 5.829091 5.640911 8.465790 5.519736 34 Cd 5.303555 8.409096 7.130523 5.853843 3.071819 35 Cd 8.961624 9.925802 7.849448 3.089011 5.878602 36 Cd 6.788347 2.768714 8.354750 9.580123 9.547408 37 Cd 9.502244 9.488954 10.137385 2.768774 6.850599 38 Te 8.465491 4.916112 5.571341 11.407199 11.417383 39 Te 11.205404 11.230969 8.495151 4.967679 8.605078 40 Cd 2.771529 6.773282 9.177161 6.902441 2.779686 41 Te 4.895125 8.539330 7.030275 8.611723 5.042079 31 32 33 34 35 31 H 0.000000 32 Cd 9.325936 0.000000 33 Cd 11.541103 5.085969 0.000000 34 Cd 13.181656 7.704720 3.659825 0.000000 35 Cd 13.031291 8.799296 7.584676 5.175693 0.000000 36 Cd 12.497200 3.973588 7.610710 9.402197 9.411338 37 Cd 15.134418 9.300761 9.300745 7.566368 3.884354 38 Te 8.239568 2.787821 7.742988 10.022713 9.978076 39 Te 12.633032 9.776848 9.731832 7.794184 2.778551 40 Cd 15.248546 7.561015 4.007297 3.829304 7.589566 41 Te 12.815627 7.769260 2.780972 2.783175 7.756588 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.195315 0.000000 38 Te 4.431940 10.158816 0.000000 39 Te 10.146213 4.378571 10.209409 0.000000 40 Cd 8.184928 8.221965 10.181315 10.154501 0.000000 41 Te 10.217193 10.164471 10.304781 10.188832 4.441076 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 0.403305 0.020199 1.737714 2 6 0 4.360110 -1.416700 5.949253 3 52 0 -0.604583 0.142482 -1.464163 4 6 0 4.752764 -0.638600 7.046203 5 48 0 0.870553 2.471113 -2.476212 6 6 0 4.170218 0.597612 7.310326 7 48 0 0.341362 -2.437226 -2.451012 8 6 0 3.056689 1.003836 6.585439 9 48 0 -3.521982 0.338612 -1.195639 10 6 0 2.560062 0.191398 5.499022 11 52 0 2.242838 2.384548 1.404768 12 6 0 3.263239 -1.017558 5.186968 13 52 0 1.662210 -2.702102 1.530615 14 16 0 0.950189 0.517160 4.760013 15 52 0 -2.470719 0.107422 2.716245 16 6 0 5.968466 -1.061573 7.886185 17 52 0 3.609737 2.406077 -3.400777 18 8 0 5.997000 -1.786093 8.894136 19 52 0 -0.074215 5.162329 -2.009793 20 8 0 7.138641 -0.533952 7.320707 21 48 0 0.203646 4.393885 0.967984 22 1 0 4.879980 -2.334948 5.736792 23 48 0 4.196664 1.445840 -0.542388 24 1 0 4.570077 1.181741 8.124528 25 1 0 2.569371 1.945587 6.768974 26 52 0 -0.995428 -4.962479 -2.053841 27 52 0 3.050931 -2.977216 -3.316658 28 1 0 2.933045 -1.587498 4.332669 29 52 0 -4.821996 2.870443 -0.665588 30 52 0 -5.295760 -1.918470 -0.845699 31 1 0 7.926726 -0.815788 7.818725 32 48 0 3.750159 -2.210760 -0.402189 33 48 0 -0.669390 -4.324750 0.963725 34 48 0 -3.656326 -2.348328 1.716244 35 48 0 -3.109280 2.794947 1.904022 36 48 0 3.609474 -0.328681 -3.898957 37 48 0 -2.703200 4.375022 -1.621126 38 52 0 6.028702 -0.617649 -0.196805 39 52 0 -1.887133 5.190466 2.602732 40 48 0 -3.503179 -3.805475 -1.821670 41 52 0 -2.946954 -4.941715 2.435409 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0101024 0.0097236 0.0080177 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3910.2215652770 Hartrees. Warning! Te atom 17 may be hypervalent but has no d functions. Warning! Te atom 19 may be hypervalent but has no d functions. Warning! Te atom 26 may be hypervalent but has no d functions. Warning! Te atom 27 may be hypervalent but has no d functions. Warning! Te atom 29 may be hypervalent but has no d functions. Warning! Te atom 30 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15909 LenP2D= 42379. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7902 S= 0.5199 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 6 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -1160.77359316 A.U. after 24 cycles Convg = 0.4998D-08 -V/T = 2.1824 = 0.0000 = 0.0000 = 0.5000 = 0.7635 S= 0.5067 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7635, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15909 LenP2D= 42379. 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 -0.002467413 -0.000680413 -0.003660562 2 6 -0.005940735 -0.003510395 -0.000846026 3 52 0.000439108 0.002816575 0.006293079 4 6 0.006595674 0.024347790 -0.026181634 5 48 0.000831408 -0.001081534 -0.001865845 6 6 -0.001855493 -0.010738713 -0.003609230 7 48 -0.000686712 0.001265857 -0.001765393 8 6 -0.003628367 0.006245671 0.023760432 9 48 -0.000324341 -0.002173556 -0.002122544 10 6 -0.007544272 -0.001525007 -0.016535433 11 52 -0.003466574 -0.001496918 0.000389088 12 6 0.008945457 -0.008856130 0.007860603 13 52 0.000565242 -0.001353692 0.001463367 14 16 0.009457510 0.002842608 -0.001916690 15 52 0.002304910 0.003083361 -0.000310282 16 6 -0.000052279 0.003806407 0.010279638 17 52 -0.000930455 0.000338806 0.001466949 18 8 0.004833224 -0.002430975 0.008142338 19 52 -0.000313472 0.001228599 0.001535234 20 8 -0.007571234 -0.011020216 0.009620985 21 48 0.000917948 0.003245048 -0.000542828 22 1 -0.003034565 0.006487791 0.001483175 23 48 0.001369221 -0.002997981 -0.000467152 24 1 0.004593650 -0.006128097 -0.000814699 25 1 0.001597922 -0.007705753 -0.001579689 26 52 0.000753511 0.000102745 0.002342206 27 52 0.000027876 -0.000640919 0.002012457 28 1 -0.005281733 0.003570390 0.002135032 29 52 -0.000284784 0.001256330 0.001744965 30 52 0.000236050 0.001424319 0.001516529 31 1 0.000790006 0.005094309 -0.010568694 32 48 -0.002236297 0.000264989 0.000298465 33 48 0.001387217 0.002600682 -0.000807711 34 48 0.001988370 -0.003287629 -0.000564604 35 48 -0.002932478 0.000646604 0.000419069 36 48 -0.000176974 -0.001010763 -0.004855137 37 48 -0.000029715 -0.001654083 -0.004217763 38 52 0.000895386 0.001489658 0.001598470 39 52 0.001669595 -0.002615798 0.001742833 40 48 -0.000401530 -0.001383698 -0.004933288 41 52 -0.001039859 0.000133730 0.002060293 ------------------------------------------------------------------- Cartesian Forces: Max 0.026181634 RMS 0.005649007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019556910 RMS 0.002509252 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -5.32D-02 DEPred=-6.66D-02 R= 7.99D-01 SS= 1.41D+00 RLast= 2.02D+00 DXNew= 4.0363D+00 6.0572D+00 Trust test= 7.99D-01 RLast= 2.02D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00235 0.00238 0.00240 0.00245 Eigenvalues --- 0.00247 0.00252 0.00301 0.00367 0.00463 Eigenvalues --- 0.00561 0.00578 0.00620 0.00638 0.00676 Eigenvalues --- 0.00712 0.01324 0.01328 0.01539 0.01589 Eigenvalues --- 0.01645 0.01880 0.02208 0.02305 0.02411 Eigenvalues --- 0.02469 0.02586 0.02885 0.03179 0.03326 Eigenvalues --- 0.03499 0.03588 0.04198 0.04337 0.04555 Eigenvalues --- 0.05251 0.05789 0.05909 0.06270 0.06310 Eigenvalues --- 0.06355 0.06385 0.06608 0.06628 0.06765 Eigenvalues --- 0.06860 0.06932 0.06953 0.06982 0.07016 Eigenvalues --- 0.07125 0.07303 0.07322 0.07528 0.07543 Eigenvalues --- 0.07625 0.07716 0.07766 0.07926 0.07996 Eigenvalues --- 0.08174 0.08245 0.08276 0.08320 0.08392 Eigenvalues --- 0.08679 0.08811 0.08872 0.08923 0.09280 Eigenvalues --- 0.09382 0.10052 0.10104 0.10495 0.10955 Eigenvalues --- 0.11428 0.11829 0.12383 0.12837 0.13260 Eigenvalues --- 0.14331 0.15266 0.15517 0.15941 0.15961 Eigenvalues --- 0.15984 0.16007 0.16052 0.16085 0.16406 Eigenvalues --- 0.16668 0.16952 0.20932 0.22021 0.22721 Eigenvalues --- 0.22829 0.23070 0.24342 0.24573 0.24816 Eigenvalues --- 0.25019 0.25123 0.27173 0.27894 0.28040 Eigenvalues --- 0.28312 0.28526 0.28803 0.30063 0.36695 Eigenvalues --- 0.37229 0.37232 0.37236 0.40105 0.54311 Eigenvalues --- 0.60852 0.83152 RFO step: Lambda=-1.48277713D-02 EMin= 2.30050578D-03 Quartic linear search produced a step of 0.08272. Iteration 1 RMS(Cart)= 0.10828220 RMS(Int)= 0.00469192 Iteration 2 RMS(Cart)= 0.01520171 RMS(Int)= 0.00068070 Iteration 3 RMS(Cart)= 0.00015072 RMS(Int)= 0.00067779 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00067779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.34757 0.00223 0.01009 0.04608 0.05621 6.40378 R2 5.69585 -0.00274 -0.00456 -0.00934 -0.01395 5.68190 R3 5.68134 -0.00159 0.00177 -0.00383 -0.00194 5.67940 R4 5.87955 -0.00128 0.00766 0.01265 0.02030 5.89986 R5 5.73965 -0.00246 -0.00522 -0.00467 -0.00993 5.72971 R6 2.64758 0.00810 -0.00506 0.03401 0.02887 2.67646 R7 2.63447 0.00567 -0.00185 0.02425 0.02251 2.65698 R8 2.03405 0.00682 -0.00199 0.02294 0.02095 2.05500 R9 5.54910 0.00018 -0.00137 0.00861 0.00725 5.55635 R10 5.51709 0.00047 -0.00190 0.00753 0.00560 5.52268 R11 5.54878 0.00033 -0.00161 0.01227 0.01065 5.55943 R12 2.63028 0.01956 -0.01068 0.09226 0.08141 2.71169 R13 2.90453 -0.01781 0.00205 -0.06535 -0.06330 2.84123 R14 5.46460 -0.00089 -0.00135 0.00400 0.00271 5.46731 R15 5.46153 -0.00078 -0.00091 0.00172 0.00090 5.46243 R16 2.62558 0.00803 -0.00013 0.03463 0.03439 2.65997 R17 2.03882 0.00529 -0.00139 0.01773 0.01634 2.05516 R18 5.45135 -0.00082 -0.00030 0.00381 0.00357 5.45492 R19 5.47130 -0.00099 0.00006 0.00294 0.00308 5.47438 R20 2.72998 -0.01345 -0.00590 -0.03892 -0.04475 2.68523 R21 2.03359 0.00716 -0.00154 0.02321 0.02167 2.05526 R22 5.47080 -0.00085 -0.00075 0.00104 0.00037 5.47117 R23 5.46493 -0.00079 -0.00144 0.00412 0.00273 5.46765 R24 2.70792 -0.00431 -0.00587 -0.01003 -0.01572 2.69220 R25 3.40358 -0.00547 0.01152 -0.03606 -0.02454 3.37904 R26 5.47255 -0.00063 -0.00256 0.00691 0.00430 5.47685 R27 5.50622 -0.00063 0.00090 -0.00260 -0.00179 5.50442 R28 2.03853 0.00556 -0.00125 0.01819 0.01694 2.05547 R29 5.45626 -0.00044 -0.00443 0.00313 -0.00140 5.45487 R30 5.47392 -0.00077 -0.00429 0.00012 -0.00426 5.46966 R31 5.48879 -0.00102 0.00031 -0.00487 -0.00465 5.48415 R32 5.44105 -0.00047 -0.00296 0.00861 0.00557 5.44662 R33 2.34639 -0.00918 0.00021 -0.01152 -0.01131 2.33508 R34 2.65065 -0.00889 0.00142 -0.02483 -0.02341 2.62724 R35 5.80516 -0.00089 0.00481 -0.00415 0.00054 5.80570 R36 5.25299 -0.00069 -0.00099 0.00264 0.00196 5.25495 R37 5.83521 -0.00093 0.00536 -0.00260 0.00274 5.83794 R38 5.23781 -0.00009 -0.00218 0.00979 0.00776 5.24556 R39 1.84045 0.01175 -0.00188 0.02707 0.02518 1.86564 R40 5.23638 0.00159 -0.00311 0.02679 0.02364 5.26003 R41 6.96634 0.00115 0.00472 0.03796 0.04227 7.00860 R42 5.25527 0.00031 -0.00158 0.00404 0.00250 5.25777 R43 5.86080 -0.00068 0.00580 0.00070 0.00641 5.86721 R44 5.23743 -0.00085 -0.00177 0.00254 0.00109 5.23852 R45 5.84610 -0.00088 0.00535 -0.00178 0.00350 5.84960 R46 5.23211 -0.00071 -0.00187 0.00339 0.00184 5.23395 R47 5.83738 -0.00093 0.00544 -0.00277 0.00263 5.84002 R48 5.23222 -0.00011 -0.00218 0.00946 0.00744 5.23966 R49 5.80490 -0.00085 0.00507 -0.00356 0.00140 5.80630 R50 5.25285 -0.00077 -0.00123 0.00304 0.00213 5.25498 R51 5.26822 0.00054 -0.00129 0.00768 0.00643 5.27465 R52 6.91607 0.00143 0.00617 0.04232 0.04805 6.96412 R53 5.25527 0.00064 -0.00114 0.00809 0.00701 5.26229 R54 5.25944 0.00017 -0.00124 0.00184 0.00063 5.26007 R55 5.25070 0.00143 -0.00293 0.02351 0.02053 5.27123 A1 1.62009 0.00056 0.00078 0.00261 0.00341 1.62350 A2 1.66388 -0.00034 -0.00046 -0.00018 -0.00061 1.66326 A3 2.90816 -0.00042 0.00276 -0.00107 0.00162 2.90978 A4 1.59293 0.00001 0.00009 -0.00007 0.00002 1.59294 A5 2.03434 0.00052 0.00128 0.00364 0.00497 2.03932 A6 1.44520 -0.00089 -0.00065 -0.00783 -0.00837 1.43683 A7 2.20255 -0.00086 -0.00306 -0.00495 -0.00810 2.19445 A8 1.70918 0.00077 -0.00221 0.00180 -0.00043 1.70875 A9 2.03133 0.00028 0.00167 0.00082 0.00252 2.03385 A10 1.41900 -0.00022 0.00142 0.00291 0.00430 1.42330 A11 2.08244 -0.00035 0.00270 -0.00003 0.00145 2.08389 A12 2.08629 0.00277 -0.00229 0.02192 0.01892 2.10521 A13 2.11335 -0.00237 0.00022 -0.01906 -0.01949 2.09386 A14 1.77896 -0.00071 -0.00218 -0.01034 -0.01249 1.76647 A15 1.76483 -0.00003 -0.00110 -0.00688 -0.00795 1.75688 A16 1.78584 -0.00038 -0.00200 -0.01089 -0.01283 1.77301 A17 2.00583 0.00046 0.00118 0.00587 0.00683 2.01267 A18 2.06880 -0.00029 0.00080 0.00566 0.00608 2.07488 A19 1.99529 0.00059 0.00175 0.00735 0.00891 2.00419 A20 2.12296 -0.00613 -0.00228 -0.01927 -0.02572 2.09724 A21 2.09062 0.00017 0.00296 0.00333 0.00316 2.09377 A22 2.06207 0.00632 0.00109 0.03203 0.02995 2.09202 A23 2.17512 -0.00012 0.00140 -0.00139 -0.00012 2.17500 A24 2.11600 0.00072 0.00179 0.00215 0.00372 2.11973 A25 1.96296 -0.00054 -0.00275 0.00157 -0.00091 1.96205 A26 2.08990 -0.00129 0.00049 0.00397 0.00241 2.09231 A27 2.05890 0.00632 -0.00102 0.03697 0.03489 2.09379 A28 2.13231 -0.00492 0.00071 -0.03529 -0.03554 2.09677 A29 2.18562 -0.00015 0.00091 -0.00279 -0.00211 2.18351 A30 2.17619 -0.00011 0.00114 -0.00226 -0.00130 2.17489 A31 1.88765 0.00030 -0.00183 0.00663 0.00517 1.89282 A32 2.09838 0.00019 0.00480 -0.00716 -0.00308 2.09529 A33 2.12918 -0.00229 -0.00340 -0.00453 -0.00809 2.12108 A34 2.05414 0.00216 -0.00119 0.01398 0.01263 2.06677 A35 2.11920 0.00060 0.00166 0.00232 0.00370 2.12289 A36 2.17529 -0.00023 0.00113 -0.00152 -0.00061 2.17468 A37 1.96598 -0.00028 -0.00218 0.00280 0.00088 1.96687 A38 2.05956 0.00736 -0.00323 0.03350 0.02622 2.08579 A39 2.11078 -0.00751 0.00515 -0.02589 -0.02469 2.08609 A40 2.09654 0.00079 0.00007 0.01802 0.01427 2.11081 A41 1.70236 0.00083 0.00177 0.00822 0.00990 1.71226 A42 1.80323 -0.00026 -0.00066 0.00213 0.00138 1.80461 A43 2.20795 -0.00118 -0.00028 -0.00616 -0.00640 2.20155 A44 2.10431 0.00057 0.00225 0.00506 0.00702 2.11133 A45 2.12068 -0.00308 -0.00023 -0.02157 -0.02192 2.09877 A46 2.05782 0.00253 -0.00191 0.01730 0.01526 2.07308 A47 1.76688 0.00016 0.00018 0.00193 0.00202 1.76890 A48 1.75551 0.00028 -0.00011 0.00388 0.00368 1.75919 A49 2.14885 -0.00061 0.00107 -0.00191 -0.00079 2.14806 A50 2.12562 -0.00104 -0.00289 0.01051 0.00762 2.13324 A51 1.82456 0.00008 -0.00043 0.00477 0.00427 1.82883 A52 1.71710 0.00090 0.00204 0.00885 0.01082 1.72791 A53 2.21621 -0.00117 -0.00007 -0.00632 -0.00639 2.20982 A54 2.24259 -0.00572 -0.00169 -0.01517 -0.01855 2.22404 A55 1.91348 0.00432 0.00214 0.00966 0.01008 1.92356 A56 2.12655 0.00147 -0.00049 0.00900 0.00676 2.13332 A57 1.46109 -0.00006 -0.00056 0.00151 0.00099 1.46208 A58 1.65022 -0.00095 -0.00507 0.00638 0.00093 1.65115 A59 1.42958 -0.00100 -0.00572 -0.00294 -0.00821 1.42137 A60 1.46508 -0.00016 0.00013 -0.00097 -0.00078 1.46430 A61 1.63904 -0.00095 -0.00466 0.00643 0.00142 1.64046 A62 1.44994 -0.00100 -0.00642 -0.00241 -0.00853 1.44141 A63 1.93913 -0.00036 -0.00193 0.00366 0.00172 1.94085 A64 1.96220 0.00072 -0.00083 0.00492 0.00406 1.96625 A65 2.26762 0.00091 0.00363 0.00467 0.00827 2.27589 A66 2.01472 -0.00171 -0.00271 -0.01275 -0.01549 1.99923 A67 1.97467 0.00054 -0.00030 0.00248 0.00224 1.97691 A68 1.78536 0.00016 0.00016 -0.00199 -0.00180 1.78357 A69 2.21148 0.00279 0.00374 0.00637 0.00989 2.22137 A70 1.89895 -0.00042 0.00017 -0.00549 -0.00551 1.89344 A71 2.06398 -0.00347 -0.00376 -0.01202 -0.01579 2.04819 A72 1.47589 -0.00033 -0.00054 0.00066 0.00015 1.47605 A73 1.63624 -0.00090 -0.00468 0.00882 0.00369 1.63992 A74 1.49851 -0.00177 -0.00647 -0.00812 -0.01412 1.48439 A75 1.45418 -0.00007 -0.00002 0.00184 0.00187 1.45605 A76 1.64413 -0.00087 -0.00491 0.00826 0.00298 1.64710 A77 1.48623 -0.00177 -0.00659 -0.00748 -0.01362 1.47262 A78 1.45247 -0.00025 -0.00017 -0.00335 -0.00348 1.44900 A79 1.63926 -0.00082 -0.00451 0.00674 0.00185 1.64112 A80 1.44655 -0.00119 -0.00657 -0.00301 -0.00929 1.43726 A81 1.45331 -0.00035 -0.00116 -0.00114 -0.00228 1.45104 A82 1.66273 -0.00098 -0.00508 0.00598 0.00048 1.66320 A83 1.42393 -0.00118 -0.00573 -0.00341 -0.00867 1.41526 A84 1.85651 -0.00074 -0.00058 -0.00528 -0.00579 1.85072 A85 2.00980 0.00037 -0.00076 0.00186 0.00117 2.01097 A86 2.26395 0.00208 0.00312 0.00231 0.00521 2.26916 A87 1.81038 0.00065 0.00105 0.00081 0.00167 1.81204 A88 1.97765 -0.00255 -0.00269 -0.00669 -0.00935 1.96829 A89 1.97167 0.00062 -0.00030 0.00335 0.00314 1.97480 A90 1.89039 -0.00064 -0.00050 -0.00554 -0.00596 1.88442 A91 2.31846 0.00191 0.00323 0.00053 0.00352 2.32198 A92 1.79805 0.00050 0.00084 0.00055 0.00118 1.79924 A93 1.96403 -0.00263 -0.00325 -0.00652 -0.00976 1.95428 A94 1.96782 0.00071 -0.00014 0.00263 0.00256 1.97039 A95 1.76628 -0.00003 -0.00002 -0.00308 -0.00308 1.76319 A96 2.20785 0.00247 0.00384 0.00549 0.00906 2.21691 A97 1.91735 -0.00027 0.00021 -0.00575 -0.00572 1.91163 A98 2.07365 -0.00334 -0.00414 -0.01187 -0.01602 2.05764 A99 1.96107 0.00067 -0.00092 0.00464 0.00370 1.96476 A100 2.26042 0.00083 0.00363 0.00413 0.00772 2.26813 A101 2.01749 -0.00156 -0.00266 -0.01227 -0.01496 2.00254 A102 2.69851 0.00292 0.01263 0.00370 0.01608 2.71459 A103 2.76138 0.00218 0.01191 0.00082 0.01260 2.77398 A104 1.50643 -0.00035 -0.00098 0.00333 0.00198 1.50841 A105 2.68219 0.00321 0.01283 0.00589 0.01849 2.70068 D1 -0.02583 0.00014 0.00115 0.00199 0.00320 -0.02263 D2 2.04618 0.00039 0.00125 0.00240 0.00370 2.04987 D3 -2.17403 0.00089 0.00204 0.00419 0.00627 -2.16776 D4 -2.06812 -0.00043 -0.00020 -0.00201 -0.00221 -2.07033 D5 0.00388 -0.00018 -0.00010 -0.00160 -0.00171 0.00218 D6 2.06686 0.00032 0.00068 0.00019 0.00087 2.06773 D7 1.20368 -0.00081 -0.00189 -0.02053 -0.02243 1.18125 D8 -3.00750 -0.00057 -0.00179 -0.02012 -0.02193 -3.02943 D9 -0.94453 -0.00006 -0.00101 -0.01833 -0.01935 -0.96388 D10 2.17914 -0.00068 -0.00186 -0.00282 -0.00470 2.17444 D11 -2.03203 -0.00044 -0.00176 -0.00241 -0.00421 -2.03624 D12 0.03094 0.00007 -0.00097 -0.00061 -0.00163 0.02931 D13 1.16948 -0.00074 -0.00045 -0.00442 -0.00490 1.16459 D14 -1.10627 0.00031 -0.00064 -0.00196 -0.00264 -1.10891 D15 2.86934 -0.00078 -0.00043 -0.00286 -0.00325 2.86608 D16 0.59358 0.00027 -0.00063 -0.00041 -0.00100 0.59258 D17 -1.75059 -0.00039 -0.00330 -0.00498 -0.00830 -1.75889 D18 2.25684 0.00066 -0.00350 -0.00252 -0.00604 2.25080 D19 -0.46491 -0.00108 -0.00088 -0.00578 -0.00661 -0.47153 D20 -2.74067 -0.00004 -0.00107 -0.00332 -0.00436 -2.74503 D21 1.09719 -0.00003 0.00084 0.00160 0.00246 1.09965 D22 -1.12189 0.00047 -0.00036 0.00143 0.00109 -1.12081 D23 -0.57577 -0.00056 0.00001 -0.00178 -0.00180 -0.57757 D24 -2.79485 -0.00006 -0.00119 -0.00195 -0.00317 -2.79803 D25 -2.07473 0.00000 0.00165 0.00575 0.00732 -2.06740 D26 1.98937 0.00050 0.00045 0.00558 0.00595 1.99533 D27 2.73917 -0.00016 0.00093 0.00155 0.00249 2.74166 D28 0.52009 0.00034 -0.00026 0.00137 0.00112 0.52121 D29 -2.46576 0.00005 0.00022 -0.00028 -0.00003 -2.46578 D30 -1.21681 -0.00071 -0.00289 -0.02169 -0.02466 -1.24148 D31 0.80673 -0.00032 -0.00152 -0.01886 -0.02035 0.78638 D32 2.82493 -0.00014 0.00054 -0.01797 -0.01740 2.80753 D33 1.11562 -0.00041 0.00067 0.00182 0.00253 1.11814 D34 -1.18449 0.00043 -0.00003 0.00260 0.00256 -1.18193 D35 2.76376 0.00022 0.00149 0.00462 0.00611 2.76987 D36 0.46365 0.00106 0.00078 0.00540 0.00614 0.46980 D37 -0.57020 -0.00006 0.00101 0.00199 0.00300 -0.56719 D38 -2.87031 0.00078 0.00030 0.00276 0.00304 -2.86727 D39 -2.22096 -0.00079 0.00301 -0.00135 0.00168 -2.21928 D40 1.76211 0.00005 0.00230 -0.00057 0.00171 1.76383 D41 -0.12419 0.00296 -0.02247 0.12598 0.10273 -0.02147 D42 -3.13170 -0.00071 -0.03313 -0.01890 -0.04985 3.10164 D43 3.06720 0.00199 -0.02991 0.06227 0.02992 3.09713 D44 0.05970 -0.00168 -0.04056 -0.08261 -0.12266 -0.06296 D45 0.02503 -0.00070 0.02233 -0.04222 -0.02083 0.00420 D46 3.13685 -0.00006 0.02511 -0.00986 0.01392 -3.13241 D47 3.11602 0.00043 0.02968 0.02372 0.05262 -3.11455 D48 -0.05534 0.00107 0.03246 0.05608 0.08737 0.03203 D49 1.44915 0.00003 0.00056 0.00235 0.00293 1.45208 D50 -1.41595 -0.00016 -0.00097 -0.00880 -0.00983 -1.42578 D51 -0.44261 0.00029 0.00260 0.01395 0.01667 -0.42594 D52 2.97548 0.00010 0.00107 0.00280 0.00390 2.97938 D53 -2.89166 -0.00103 -0.00299 -0.01534 -0.01837 -2.91003 D54 0.52643 -0.00122 -0.00452 -0.02649 -0.03114 0.49529 D55 1.40121 0.00034 0.00071 0.00595 0.00669 1.40790 D56 -1.43112 0.00012 0.00007 -0.00223 -0.00217 -1.43329 D57 -2.98168 -0.00034 -0.00199 -0.00776 -0.00981 -2.99149 D58 0.46918 -0.00056 -0.00263 -0.01594 -0.01867 0.45051 D59 -0.50320 0.00057 0.00296 0.01962 0.02270 -0.48051 D60 2.94765 0.00035 0.00231 0.01144 0.01384 2.96149 D61 1.42734 0.00012 0.00127 0.01204 0.01338 1.44072 D62 -1.46987 -0.00035 -0.00139 -0.00745 -0.00885 -1.47872 D63 -0.51123 0.00138 0.00492 0.02943 0.03450 -0.47673 D64 2.87475 0.00090 0.00226 0.00994 0.01227 2.88702 D65 -2.96427 0.00011 -0.00040 0.00087 0.00040 -2.96387 D66 0.42171 -0.00036 -0.00307 -0.01862 -0.02183 0.39988 D67 0.14985 -0.00348 0.02532 -0.13955 -0.11403 0.03582 D68 -3.05956 -0.00189 0.02780 -0.04903 -0.01915 -3.07871 D69 -3.12372 -0.00030 0.03608 0.00100 0.03641 -3.08730 D70 -0.04995 0.00129 0.03856 0.09151 0.13130 0.08135 D71 -1.58376 0.00034 0.00809 0.02782 0.03730 -1.54646 D72 1.52204 0.00281 0.00366 0.14049 0.14486 1.66690 D73 1.68729 -0.00228 -0.00166 -0.10821 -0.11059 1.57670 D74 -1.49010 0.00020 -0.00609 0.00445 -0.00303 -1.49313 D75 -1.04521 -0.00037 -0.00143 -0.01187 -0.01347 -1.05868 D76 0.37420 -0.00126 -0.00669 -0.01548 -0.02179 0.35241 D77 1.84103 -0.00002 0.00062 -0.00144 -0.00107 1.83996 D78 -3.02275 -0.00092 -0.00464 -0.00505 -0.00938 -3.03213 D79 1.04086 0.00041 0.00092 0.01461 0.01562 1.05647 D80 -0.40081 0.00133 0.00686 0.01787 0.02446 -0.37635 D81 -1.85518 0.00021 -0.00101 0.00517 0.00427 -1.85091 D82 2.98634 0.00112 0.00493 0.00843 0.01311 2.99945 D83 -0.07550 0.00178 -0.02705 0.07007 0.04296 -0.03253 D84 3.12624 0.00076 -0.03018 0.02361 -0.00725 3.11898 D85 3.13687 -0.00034 -0.02953 -0.02737 -0.05492 3.08195 D86 0.05542 -0.00135 -0.03267 -0.07382 -0.10514 -0.04972 D87 -1.02540 -0.00015 -0.00109 -0.01137 -0.01262 -1.03802 D88 0.46637 -0.00187 -0.00722 -0.02039 -0.02721 0.43916 D89 1.84967 -0.00001 -0.00015 -0.00540 -0.00574 1.84393 D90 -2.94174 -0.00173 -0.00628 -0.01442 -0.02033 -2.96207 D91 1.06189 0.00002 0.00066 0.00961 0.01041 1.07230 D92 -0.41489 0.00170 0.00673 0.01804 0.02438 -0.39051 D93 -1.81498 -0.00012 -0.00023 0.00379 0.00374 -1.81124 D94 2.99143 0.00157 0.00584 0.01222 0.01770 3.00913 D95 -0.01932 -0.00041 0.02809 0.00651 0.03464 0.01532 D96 2.92945 0.00346 0.03705 0.15861 0.19385 3.12330 D97 3.06467 0.00041 0.03094 0.05041 0.08262 -3.13589 D98 -0.26974 0.00428 0.03990 0.20251 0.24183 -0.02791 D99 -1.05914 -0.00039 -0.00123 -0.01821 -0.01954 -1.07868 D100 0.37802 -0.00151 -0.00733 -0.02241 -0.02948 0.34854 D101 1.86504 0.00002 0.00156 -0.00144 0.00000 1.86504 D102 -2.98100 -0.00110 -0.00454 -0.00564 -0.00993 -2.99093 D103 1.06384 0.00037 0.00185 0.01572 0.01774 1.08158 D104 -0.34742 0.00147 0.00718 0.02011 0.02685 -0.32057 D105 -1.85212 -0.00018 -0.00111 -0.00228 -0.00313 -1.85525 D106 3.01981 0.00092 0.00422 0.00211 0.00598 3.02579 D107 0.04439 0.00012 -0.02613 -0.01906 -0.04537 -0.00098 D108 -3.06849 -0.00040 -0.02886 -0.04964 -0.07900 3.13570 D109 -2.90601 -0.00275 -0.03589 -0.16482 -0.20246 -3.10847 D110 0.26430 -0.00327 -0.03863 -0.19540 -0.23608 0.02821 D111 2.56185 -0.00120 0.00509 -0.02507 -0.01864 2.54321 D112 -0.77662 0.00344 0.01367 0.13178 0.14412 -0.63250 D113 -1.78721 0.00062 0.00042 0.00829 0.00883 -1.77838 D114 1.04077 0.00000 0.00013 -0.00646 -0.00641 1.03436 D115 0.18097 0.00045 0.00093 0.01538 0.01619 0.19716 D116 3.00896 -0.00018 0.00064 0.00062 0.00095 3.00990 D117 1.72886 -0.00006 0.00072 -0.00371 -0.00318 1.72569 D118 -0.31078 0.00009 0.00057 0.00281 0.00336 -0.30742 D119 -1.13204 0.00112 0.00278 0.01147 0.01446 -1.11758 D120 -0.19194 -0.00033 -0.00094 -0.01345 -0.01436 -0.20630 D121 -2.23159 -0.00018 -0.00109 -0.00693 -0.00783 -2.23941 D122 -3.05285 0.00085 0.00112 0.00173 0.00328 -3.04957 D123 0.29749 0.00017 -0.00042 0.00110 0.00068 0.29818 D124 -1.69704 -0.00035 -0.00093 0.00254 0.00177 -1.69527 D125 1.15498 -0.00127 -0.00290 -0.00976 -0.01284 1.14214 D126 2.22924 0.00036 0.00006 0.00667 0.00658 2.23583 D127 0.23471 -0.00016 -0.00045 0.00810 0.00767 0.24238 D128 3.08673 -0.00108 -0.00242 -0.00419 -0.00694 3.07979 D129 1.72334 0.00032 0.00094 -0.00398 -0.00321 1.72013 D130 -0.25681 -0.00023 0.00038 -0.00312 -0.00273 -0.25954 D131 -1.13636 0.00125 0.00308 0.00952 0.01278 -1.12359 D132 -0.21417 0.00019 0.00031 -0.00856 -0.00827 -0.22243 D133 -2.19431 -0.00036 -0.00025 -0.00770 -0.00779 -2.20210 D134 -3.07387 0.00111 0.00245 0.00494 0.00772 -3.06614 D135 -1.73198 -0.00017 -0.00123 0.00312 0.00208 -1.72990 D136 0.31511 -0.00020 -0.00106 -0.00422 -0.00527 0.30984 D137 1.12711 -0.00137 -0.00376 -0.01418 -0.01821 1.10891 D138 0.23275 0.00046 0.00116 0.01603 0.01716 0.24991 D139 2.27983 0.00044 0.00133 0.00869 0.00982 2.28965 D140 3.09183 -0.00073 -0.00136 -0.00127 -0.00312 3.08871 D141 1.79329 -0.00032 -0.00001 -0.00696 -0.00705 1.78624 D142 -1.01426 0.00019 0.00047 0.00816 0.00875 -1.00551 D143 -0.22046 -0.00064 -0.00123 -0.01814 -0.01923 -0.23969 D144 -3.02801 -0.00013 -0.00075 -0.00301 -0.00343 -3.03144 D145 -3.10602 -0.00143 -0.00910 -0.06718 -0.07688 3.10028 D146 0.00259 0.00067 -0.01317 0.03603 0.02346 0.02605 D147 -0.47446 -0.00008 -0.00084 0.00610 0.00542 -0.46904 D148 1.49709 0.00016 -0.00070 0.00170 0.00111 1.49820 D149 2.41226 -0.00013 -0.00153 -0.00470 -0.00617 2.40609 D150 -2.14169 0.00075 0.00354 -0.00053 0.00361 -2.13808 D151 -0.17014 0.00099 0.00368 -0.00493 -0.00070 -0.17084 D152 0.74503 0.00071 0.00285 -0.01132 -0.00798 0.73705 D153 -0.76435 0.00099 0.00416 0.04240 0.04659 -0.71776 D154 0.68389 0.00098 0.00349 0.04267 0.04664 0.73052 D155 0.48854 -0.00007 0.00065 -0.00817 -0.00755 0.48099 D156 -2.38799 0.00002 -0.00027 0.00147 0.00118 -2.38681 D157 2.14140 -0.00090 -0.00333 -0.00125 -0.00500 2.13639 D158 -0.73513 -0.00081 -0.00425 0.00840 0.00373 -0.73141 D159 0.77899 -0.00096 -0.00355 -0.04060 -0.04406 0.73493 D160 -0.67671 -0.00084 -0.00343 -0.03858 -0.04236 -0.71907 D161 -1.29382 0.00201 0.00474 0.01956 0.02427 -1.26955 D162 1.52650 0.00174 0.00476 0.00711 0.01173 1.53823 D163 0.00790 -0.00020 -0.00029 -0.00290 -0.00318 0.00472 D164 2.13467 0.00020 -0.00090 -0.00285 -0.00373 2.13094 D165 -2.08543 -0.00072 -0.00010 -0.00225 -0.00237 -2.08780 D166 0.04134 -0.00032 -0.00072 -0.00220 -0.00293 0.03841 D167 -0.51108 0.00011 -0.00114 0.00687 0.00589 -0.50519 D168 1.52451 -0.00007 -0.00137 0.00222 0.00100 1.52552 D169 2.40784 0.00003 -0.00191 -0.00296 -0.00486 2.40298 D170 -2.15470 0.00081 0.00293 -0.00279 0.00075 -2.15394 D171 -0.11910 0.00064 0.00270 -0.00744 -0.00413 -0.12323 D172 0.76422 0.00074 0.00217 -0.01262 -0.01000 0.75423 D173 -0.80809 0.00130 0.00422 0.04277 0.04708 -0.76101 D174 0.66258 0.00091 0.00324 0.04214 0.04585 0.70843 D175 0.48415 -0.00017 0.00116 -0.00612 -0.00512 0.47902 D176 -1.53693 0.00012 0.00157 -0.00117 0.00025 -1.53668 D177 -2.41593 -0.00011 0.00194 0.00286 0.00480 -2.41113 D178 2.13900 -0.00082 -0.00298 0.00299 -0.00060 2.13840 D179 0.11792 -0.00053 -0.00258 0.00794 0.00477 0.12269 D180 -0.76107 -0.00076 -0.00221 0.01197 0.00932 -0.75176 D181 0.78266 -0.00117 -0.00412 -0.04322 -0.04739 0.73527 D182 -0.66451 -0.00104 -0.00366 -0.04366 -0.04779 -0.71230 D183 -0.46862 0.00038 -0.00008 0.01066 0.01060 -0.45802 D184 2.38869 0.00036 0.00075 0.00063 0.00140 2.39009 D185 -2.12380 0.00102 0.00363 0.00296 0.00700 -2.11680 D186 0.73352 0.00101 0.00447 -0.00706 -0.00220 0.73131 D187 -0.76647 0.00103 0.00376 0.04287 0.04657 -0.71989 D188 0.67617 0.00078 0.00332 0.03832 0.04199 0.71816 D189 0.45354 -0.00013 0.00047 -0.00852 -0.00823 0.44531 D190 -1.50204 -0.00032 0.00045 -0.00279 -0.00247 -1.50451 D191 -2.42944 -0.00001 0.00153 0.00445 0.00590 -2.42354 D192 2.13546 -0.00091 -0.00380 -0.00177 -0.00617 2.12929 D193 0.17989 -0.00110 -0.00382 0.00396 -0.00042 0.17947 D194 -0.74751 -0.00079 -0.00274 0.01120 0.00796 -0.73955 D195 0.75493 -0.00118 -0.00444 -0.04349 -0.04797 0.70696 D196 -0.68284 -0.00085 -0.00312 -0.04098 -0.04459 -0.72743 D197 -0.03862 0.00032 0.00067 0.00519 0.00584 -0.03278 D198 2.04496 0.00100 0.00059 0.00411 0.00473 2.04969 D199 -2.13118 -0.00036 0.00080 0.00359 0.00436 -2.12682 D200 -0.04760 0.00032 0.00072 0.00251 0.00325 -0.04435 D201 1.26970 -0.00219 -0.00518 -0.02118 -0.02633 1.24337 D202 -1.52901 -0.00203 -0.00502 -0.00840 -0.01327 -1.54229 Item Value Threshold Converged? Maximum Force 0.019557 0.000450 NO RMS Force 0.002509 0.000300 NO Maximum Displacement 0.788484 0.001800 NO RMS Displacement 0.119092 0.001200 NO Predicted change in Energy=-1.060333D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.362802 -0.636334 2.360923 2 6 0 0.422674 0.943894 -3.308677 3 52 0 0.710050 0.186530 5.629841 4 6 0 1.109816 0.311459 -4.373488 5 48 0 3.631185 0.440763 5.848159 6 6 0 1.606758 -1.025662 -4.217669 7 48 0 -0.773241 2.703190 5.714409 8 6 0 1.372806 -1.725499 -3.018992 9 48 0 -0.622114 -2.077819 6.953839 10 6 0 0.680270 -1.094923 -1.950392 11 52 0 3.321323 -0.488811 1.845325 12 6 0 0.210288 0.240478 -2.109938 13 52 0 -1.263452 1.785023 1.636482 14 16 0 0.366018 -2.006397 -0.444470 15 52 0 -1.185547 -3.140322 3.086105 16 6 0 1.298834 1.033028 -5.678923 17 52 0 5.132615 2.809381 5.136947 18 8 0 0.534038 1.042405 -6.649429 19 52 0 5.325165 -1.875921 6.193008 20 8 0 2.542289 1.654148 -5.708768 21 48 0 4.133404 -2.741825 3.477547 22 1 0 0.079118 1.971259 -3.403846 23 48 0 3.954484 2.310317 2.343805 24 1 0 2.184564 -1.486820 -5.015306 25 1 0 1.719079 -2.747087 -2.879985 26 52 0 -3.645392 2.932241 5.890067 27 52 0 0.305718 5.276155 4.934775 28 1 0 -0.323222 0.709754 -1.286377 29 52 0 0.752354 -4.581208 7.429423 30 52 0 -3.471295 -2.262136 7.422571 31 1 0 2.697318 2.101374 -6.575153 32 48 0 0.613416 3.911380 2.173492 33 48 0 -3.640296 1.337144 3.226348 34 48 0 -3.609161 -2.171058 4.354456 35 48 0 0.934623 -4.632882 4.344831 36 48 0 2.944493 4.517775 5.299303 37 48 0 3.279038 -3.464720 7.190170 38 52 0 3.036062 4.523423 0.929662 39 52 0 3.410881 -5.426119 3.335007 40 48 0 -3.961744 0.455277 7.093867 41 52 0 -5.611021 -0.629851 3.186052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.886006 0.000000 3 Te 3.388732 8.975148 0.000000 4 C 6.841684 1.416319 10.012093 0.000000 5 Cd 4.899314 9.715725 2.940294 10.528822 0.000000 6 C 6.706480 2.471329 9.962276 1.434964 10.371576 7 Cd 4.867123 9.270460 2.922478 10.537171 4.953325 8 C 5.581208 2.848214 8.882422 2.460289 9.403156 9 Cd 4.913533 10.749026 2.941922 11.705407 5.065208 10 C 4.347244 2.463344 7.687843 2.834398 8.478421 11 Te 3.006734 6.084287 4.647299 6.648672 4.121019 12 C 4.558581 1.406015 7.756084 2.436770 8.664522 13 Te 3.005410 5.291986 4.732526 6.627483 6.595659 14 S 3.122069 4.112311 6.467190 4.621999 7.499806 15 Te 3.032034 7.756316 4.596936 8.533992 6.607119 16 C 8.264506 2.528570 11.355675 1.503513 11.775579 17 Te 6.506180 9.848459 5.165402 10.624072 2.893176 18 O 9.167002 3.344059 12.310319 2.458803 12.889685 19 Te 6.391127 11.057477 5.086271 11.584673 2.890591 20 O 8.666971 3.279888 11.579078 2.374398 11.671356 21 Cd 4.460648 8.567781 4.992693 8.950049 4.000112 22 H 6.333449 1.087459 9.229887 2.181165 10.027920 23 Cd 4.645774 6.803775 5.082799 7.563703 3.985003 24 H 7.645319 3.453290 10.876279 2.191078 11.127586 25 H 5.810498 3.935452 9.057670 3.457811 9.486782 26 Te 6.423021 10.252784 5.155241 11.611247 7.691410 27 Te 6.448681 9.313252 5.152754 10.580101 5.939193 28 H 3.947833 2.168151 7.012523 3.426732 8.161574 29 Te 6.434553 12.080655 5.096235 12.781811 6.000688 30 Te 6.554679 11.857543 5.166575 12.913443 7.760778 31 H 9.633195 4.145314 12.513102 3.251351 12.568548 32 Cd 4.558469 6.236708 5.082341 7.487910 5.886874 33 Cd 4.546248 7.705123 5.101588 9.020704 7.781505 34 Cd 4.701707 9.202295 5.083347 10.227837 7.840623 35 Cd 4.498363 9.483602 4.992837 10.024285 5.939134 36 Cd 6.470243 9.655544 4.884841 10.706168 4.170709 37 Cd 6.310770 11.739696 4.729266 12.356506 4.144611 38 Te 5.984808 6.132401 6.805193 7.040914 6.419805 39 Te 5.760353 9.677033 6.637966 9.881073 6.386296 40 Cd 6.503389 11.299327 4.903188 12.539603 7.694450 41 Te 6.030543 9.003536 6.826018 10.158856 9.677365 6 7 8 9 10 6 C 0.000000 7 Cd 10.872668 0.000000 8 C 1.407598 10.024525 0.000000 9 Cd 11.440170 4.941363 10.176502 0.000000 10 C 2.450249 8.676839 1.420964 9.052492 0.000000 11 Te 6.323593 6.474885 5.384023 6.646243 4.663690 12 C 2.827679 8.261519 2.458230 9.392520 1.424652 13 Te 7.099939 4.208661 6.398989 6.603570 4.993777 14 S 4.091247 7.836448 2.778613 7.464347 1.788111 15 Te 8.100239 6.420640 6.768981 4.050399 5.747281 16 C 2.543283 11.700041 3.832777 13.151201 4.337366 17 Te 10.707383 5.934971 10.060847 7.765483 9.235656 18 O 3.367653 12.543193 4.641648 14.004334 5.164349 19 Te 11.087456 7.641196 10.025205 5.999146 9.407443 20 O 3.206240 11.940780 4.474885 13.575074 5.014967 21 Cd 8.279221 7.663348 7.131539 5.927939 6.640704 22 H 3.460856 9.187209 3.935449 11.143087 3.446068 23 Cd 7.726158 5.819511 7.191138 7.839221 6.384064 24 H 1.087544 11.892502 2.168223 12.308012 3.436595 25 H 2.182961 10.477633 1.087598 10.130804 2.161692 26 Te 12.058872 2.886619 11.236022 5.947480 9.818462 27 Te 11.188066 2.896917 10.650082 7.682345 9.388101 28 H 3.915222 7.292964 3.436411 8.704083 2.169048 29 Te 12.207648 7.637484 10.849397 2.895220 10.007013 30 Te 12.759729 5.903540 11.523001 2.893358 10.317477 31 H 4.065145 12.784377 5.389394 14.543654 5.972705 32 Cd 8.136832 3.990067 7.701491 7.762007 6.486444 33 Cd 9.408922 4.034419 8.574103 5.887749 7.168046 34 Cd 10.099459 5.800881 8.909897 3.960800 7.701195 35 Cd 9.315590 7.655750 7.929109 3.969723 7.225766 36 Cd 11.094683 4.157713 10.518684 7.678543 9.443896 37 Cd 11.784919 7.526084 10.530223 4.147087 9.793845 38 Te 7.702614 6.381054 7.576762 9.656571 6.738715 39 Te 8.925345 9.447439 7.630311 6.369624 7.358732 40 Cd 12.694575 4.137943 11.639722 4.193961 10.283483 41 Te 10.347371 6.395770 9.406214 6.417322 8.135090 11 12 13 14 15 11 Te 0.000000 12 C 5.084733 0.000000 13 Te 5.121923 4.311982 0.000000 14 S 4.034855 2.801157 4.621732 0.000000 15 Te 5.374190 6.354292 5.134832 4.019715 0.000000 16 C 7.938562 3.814541 7.787552 6.124357 10.020715 17 Te 4.999363 9.129398 7.362896 8.778632 8.917628 18 O 9.070525 4.621134 8.511097 6.915558 10.734654 19 Te 4.984156 9.978979 8.807629 8.286513 7.323997 20 O 7.890722 4.515338 8.273663 6.771158 10.688007 21 Cd 2.898223 7.450165 7.280654 5.487829 5.348202 22 H 6.642111 2.164950 5.219395 4.966081 8.357458 23 Cd 2.912815 6.175683 5.291795 6.267822 7.528638 24 H 7.025419 3.914395 8.175577 4.946677 8.928862 25 H 5.476819 3.434380 7.059319 2.882902 6.647234 26 Te 8.752065 9.279651 5.008266 8.978191 7.126645 27 Te 7.202319 8.659972 5.052626 9.054031 8.745201 28 H 4.952456 1.087706 3.253205 2.925976 5.889423 29 Te 7.384407 10.702425 8.840279 8.293196 4.969509 30 Te 8.966048 10.520735 7.398169 8.756753 4.980040 31 H 8.831924 5.439338 9.122429 7.739121 11.657269 32 Cd 5.177078 5.655599 2.886591 6.475725 7.334551 33 Cd 7.328402 6.671253 2.894418 6.380026 5.108148 34 Cd 7.560245 7.886196 5.342313 6.233688 2.902085 35 Cd 5.396035 8.120243 7.304533 5.491734 2.882229 36 Cd 6.094085 8.981537 6.212165 9.066658 8.977858 37 Cd 6.117613 10.470803 8.890302 8.300610 6.072981 38 Te 5.103167 5.963874 5.146285 7.187206 9.011394 39 Te 5.157924 8.485372 8.759849 5.937183 5.139452 40 Cd 9.026713 10.107522 6.231537 9.034151 6.057868 41 Te 9.033505 7.917867 5.209044 7.127452 5.088937 16 17 18 19 20 16 C 0.000000 17 Te 11.611906 0.000000 18 O 1.235671 12.774497 0.000000 19 Te 12.869192 4.806704 14.014269 0.000000 20 O 1.390274 11.210437 2.300467 12.722345 0.000000 21 Cd 10.301711 5.879449 11.394362 3.089307 10.307502 22 H 2.746627 9.959188 3.406396 11.594025 3.388280 23 Cd 8.546819 3.072246 9.704912 5.849763 8.201755 24 H 2.752189 11.411249 3.433886 11.646506 3.236439 25 H 4.722281 10.334300 5.474786 9.802142 5.296278 26 Te 12.723753 8.811112 13.352081 10.182391 13.208099 27 Te 11.473490 5.424462 12.335742 8.827808 11.463254 28 H 4.693616 8.685257 5.441312 9.722716 5.353557 29 Te 14.270495 8.891734 15.162017 5.455080 14.652495 30 Te 14.326947 10.245567 14.999463 8.890372 14.964376 31 H 1.974929 11.983540 2.409712 13.629028 0.987252 32 Cd 8.391372 5.515400 9.277998 8.476435 8.422925 33 Cd 10.187804 9.098453 10.725805 9.975188 10.870196 34 Cd 11.619952 10.091369 12.189255 9.126312 12.399235 35 Cd 11.520019 8.581251 12.379140 5.503949 11.966043 36 Cd 11.634995 2.780800 12.675200 6.880818 11.381554 37 Cd 13.775504 6.856808 14.811607 2.775833 13.897058 38 Te 7.672953 5.003471 8.707481 8.596187 7.248814 39 Te 11.288590 8.604349 12.239567 4.943335 11.518441 40 Cd 13.825760 9.595765 14.471868 9.617313 14.409969 41 Te 11.362176 11.448145 11.717289 11.410287 12.280511 21 22 23 24 25 21 Cd 0.000000 22 H 9.273832 0.000000 23 Cd 5.180880 6.940383 0.000000 24 H 8.803498 4.357525 8.468022 0.000000 25 H 6.800529 5.022618 7.606731 2.522805 0.000000 26 Te 9.925973 10.058443 8.409570 13.131780 11.745046 27 Te 9.003482 8.972529 5.368688 12.176699 11.288953 28 H 7.380372 2.497388 5.834278 5.001884 4.319760 29 Te 5.516534 12.678635 9.143864 12.903401 10.515819 30 Te 8.580488 12.154768 10.091749 13.685418 11.546334 31 H 11.250586 4.114497 9.009547 3.946033 6.174041 32 Cd 7.639111 5.929269 3.708793 9.126220 8.431803 33 Cd 8.782454 7.628605 7.707570 10.479916 9.093467 34 Cd 7.812942 9.536952 9.018546 11.037567 9.003282 35 Cd 3.815819 10.217072 7.831454 9.953504 7.507966 36 Cd 7.578529 9.509991 3.824646 11.959257 11.008207 37 Cd 3.877640 12.329741 7.569315 12.413042 10.215502 38 Te 7.776870 5.834068 2.782291 8.496513 8.313133 39 Te 2.783486 10.546752 7.818595 9.313950 6.976068 40 Cd 9.425001 11.350275 9.416524 13.717905 11.916568 41 Te 9.974930 9.086815 10.042552 11.347591 9.747300 26 27 28 29 30 26 Te 0.000000 27 Te 4.692311 0.000000 28 H 8.214476 7.742759 0.000000 29 Te 8.840911 10.177934 10.252625 0.000000 30 Te 5.418527 8.790949 9.725651 4.818439 0.000000 31 H 14.010781 12.176921 6.247512 15.638668 15.906863 32 Cd 5.736644 3.095476 4.806079 9.988402 9.074691 33 Cd 3.104796 5.831428 5.635716 8.484581 5.530974 34 Cd 5.329454 8.433506 7.135508 5.855516 3.072562 35 Cd 8.977493 9.946485 7.863615 3.090405 5.874099 36 Cd 6.803639 2.769686 8.279503 9.598665 9.572764 37 Cd 9.516254 9.504227 10.112090 2.772709 6.860555 38 Te 8.472267 4.905335 5.544339 11.417378 11.425734 39 Te 11.233054 11.257885 8.541057 4.954381 8.607167 40 Cd 2.772104 6.790712 9.139589 6.906627 2.780813 41 Te 4.885068 8.540886 7.053934 8.608831 5.019052 31 32 33 34 35 31 H 0.000000 32 Cd 9.173742 0.000000 33 Cd 11.696957 5.082250 0.000000 34 Cd 13.322226 7.718991 3.685252 0.000000 35 Cd 12.950032 8.821695 7.604085 5.167848 0.000000 36 Cd 12.120346 3.946180 7.600856 9.411887 9.417278 37 Cd 14.859472 9.310180 9.308435 7.560564 3.867407 38 Te 7.893245 2.791223 7.746025 10.035153 9.995867 39 Te 12.465295 9.816508 9.771010 7.804851 2.789413 40 Cd 15.293620 7.555582 3.979789 3.811341 7.577663 41 Te 13.106075 7.771208 2.784681 2.783510 7.759671 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.210208 0.000000 38 Te 4.370605 10.152016 0.000000 39 Te 10.146773 4.327442 10.243026 0.000000 40 Cd 8.210996 8.234353 10.174307 10.152608 0.000000 41 Te 10.205915 10.153944 10.315986 10.218664 4.378200 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 0.395329 0.034097 1.746112 2 6 0 4.486560 -1.308416 5.759160 3 52 0 -0.612394 0.115835 -1.488285 4 6 0 4.995175 -0.474869 6.785061 5 48 0 0.980632 2.358356 -2.526887 6 6 0 4.287782 0.714447 7.164858 7 48 0 0.229345 -2.535578 -2.384034 8 6 0 3.063579 1.030050 6.545945 9 48 0 -3.519755 0.454836 -1.192921 10 6 0 2.548874 0.193518 5.519089 11 52 0 2.327175 2.306792 1.367592 12 6 0 3.271323 -0.973234 5.136480 13 52 0 1.528239 -2.746451 1.613619 14 16 0 0.978773 0.592156 4.761983 15 52 0 -2.466844 0.285665 2.714571 16 6 0 6.266805 -0.848503 7.494924 17 52 0 3.720874 2.148123 -3.430955 18 8 0 6.385268 -1.556487 8.500711 19 52 0 0.154491 5.101391 -2.141179 20 8 0 7.350253 -0.200705 6.912377 21 48 0 0.394330 4.405683 0.859202 22 1 0 5.037215 -2.189088 5.437036 23 48 0 4.252424 1.244909 -0.542987 24 1 0 4.710391 1.382767 7.911518 25 1 0 2.494901 1.913282 6.827680 26 52 0 -1.226660 -4.984464 -1.919731 27 52 0 2.918657 -3.212601 -3.221509 28 1 0 2.863686 -1.608107 4.352980 29 52 0 -4.707640 3.057452 -0.748382 30 52 0 -5.393446 -1.711793 -0.784852 31 1 0 8.188806 -0.406366 7.391125 32 48 0 3.642740 -2.406736 -0.321809 33 48 0 -0.866709 -4.282877 1.083263 34 48 0 -3.775923 -2.134890 1.792985 35 48 0 -3.007210 2.975325 1.830841 36 48 0 3.613631 -0.601684 -3.830837 37 48 0 -2.507774 4.442880 -1.712277 38 52 0 5.986882 -0.898855 -0.172757 39 52 0 -1.690975 5.358657 2.437536 40 48 0 -3.675488 -3.708180 -1.677028 41 52 0 -3.188889 -4.749024 2.547720 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0101934 0.0097480 0.0079566 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3915.2124305737 Hartrees. Warning! Te atom 17 may be hypervalent but has no d functions. Warning! Te atom 19 may be hypervalent but has no d functions. Warning! Te atom 26 may be hypervalent but has no d functions. Warning! Te atom 27 may be hypervalent but has no d functions. Warning! Te atom 29 may be hypervalent but has no d functions. Warning! Te atom 30 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15964 LenP2D= 42558. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7637 S= 0.5068 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) = -1160.78105117 A.U. after 21 cycles Convg = 0.7781D-08 -V/T = 2.1825 = 0.0000 = 0.0000 = 0.5000 = 0.7643 S= 0.5071 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7643, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15964 LenP2D= 42558. 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 -0.002501948 -0.000746912 -0.003291439 2 6 0.002133884 -0.006929131 0.000936520 3 52 0.000582644 0.002621334 0.005558620 4 6 0.000191143 -0.009476130 0.004739066 5 48 0.000518653 -0.001000629 -0.001671788 6 6 -0.004539059 0.010317907 0.003428814 7 48 -0.000649537 0.001032567 -0.001573773 8 6 0.001914013 0.004066954 -0.005926771 9 48 -0.000244947 -0.001717848 -0.001952752 10 6 -0.005057017 0.004291659 -0.001621972 11 52 -0.003002573 -0.001537667 0.000562275 12 6 0.000900794 0.001891125 -0.000287971 13 52 0.000695597 -0.001408977 0.001252699 14 16 0.002828432 -0.001207684 0.003028601 15 52 0.002349942 0.002701514 -0.000398688 16 6 0.011039945 -0.006474497 0.001824766 17 52 -0.001061613 0.000217856 0.001301429 18 8 -0.004171880 0.001877169 0.000401013 19 52 -0.000751443 0.001056616 0.001356659 20 8 -0.001369191 0.002087803 -0.001840189 21 48 0.000428151 0.002204804 -0.000552943 22 1 -0.001055255 -0.001538731 -0.000590508 23 48 0.001223450 -0.003023347 -0.000213712 24 1 -0.002441500 -0.000399466 -0.000400385 25 1 0.000938866 0.001424549 -0.002135974 26 52 0.001033320 -0.000008138 0.001858453 27 52 0.000007589 -0.000890681 0.001696274 28 1 0.000736921 0.000664272 -0.001026300 29 52 -0.000057831 0.001508267 0.001297453 30 52 0.000454421 0.001401398 0.001157023 31 1 -0.000266727 -0.000062260 0.000773791 32 48 -0.001940503 0.000338726 0.000588033 33 48 0.001179703 0.002365615 -0.000446291 34 48 0.002023486 -0.002972091 -0.000340454 35 48 -0.001917690 0.000468629 0.000150880 36 48 -0.000238072 -0.001021904 -0.004715530 37 48 -0.000051682 -0.001766114 -0.004294834 38 52 0.000620568 0.001460567 0.001695733 39 52 0.000957720 -0.000802512 0.002305483 40 48 -0.000605366 -0.001425490 -0.004731119 41 52 -0.000835409 0.000410878 0.002099808 ------------------------------------------------------------------- Cartesian Forces: Max 0.011039945 RMS 0.002706161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016804575 RMS 0.001501262 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -7.46D-03 DEPred=-1.06D-02 R= 7.03D-01 SS= 1.41D+00 RLast= 6.67D-01 DXNew= 5.0454D+00 2.0018D+00 Trust test= 7.03D-01 RLast= 6.67D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00234 0.00236 0.00238 0.00239 Eigenvalues --- 0.00244 0.00247 0.00281 0.00345 0.00467 Eigenvalues --- 0.00519 0.00599 0.00617 0.00639 0.00671 Eigenvalues --- 0.00746 0.01322 0.01327 0.01418 0.01625 Eigenvalues --- 0.01875 0.01888 0.02202 0.02252 0.02396 Eigenvalues --- 0.02463 0.02576 0.02896 0.03176 0.03330 Eigenvalues --- 0.03567 0.03604 0.04204 0.04354 0.04490 Eigenvalues --- 0.05275 0.05805 0.05932 0.06266 0.06287 Eigenvalues --- 0.06344 0.06400 0.06606 0.06637 0.06771 Eigenvalues --- 0.06870 0.06936 0.06942 0.06989 0.07016 Eigenvalues --- 0.07120 0.07257 0.07315 0.07381 0.07545 Eigenvalues --- 0.07627 0.07724 0.07773 0.07926 0.07995 Eigenvalues --- 0.08173 0.08243 0.08299 0.08331 0.08411 Eigenvalues --- 0.08668 0.08795 0.08897 0.08964 0.09297 Eigenvalues --- 0.09366 0.10054 0.10078 0.10509 0.10972 Eigenvalues --- 0.11164 0.11765 0.12443 0.12877 0.13291 Eigenvalues --- 0.14344 0.15256 0.15306 0.15558 0.15972 Eigenvalues --- 0.15996 0.15998 0.16055 0.16082 0.16365 Eigenvalues --- 0.16674 0.17010 0.21069 0.21309 0.22030 Eigenvalues --- 0.22506 0.23103 0.23806 0.24676 0.25004 Eigenvalues --- 0.25021 0.25149 0.27336 0.27771 0.28081 Eigenvalues --- 0.28275 0.28814 0.29691 0.32224 0.36612 Eigenvalues --- 0.37227 0.37233 0.37236 0.40353 0.54180 Eigenvalues --- 0.63045 0.82668 RFO step: Lambda=-9.64978652D-03 EMin= 2.29969734D-03 Quartic linear search produced a step of -0.01373. Iteration 1 RMS(Cart)= 0.09992294 RMS(Int)= 0.00376109 Iteration 2 RMS(Cart)= 0.00609379 RMS(Int)= 0.00082151 Iteration 3 RMS(Cart)= 0.00003744 RMS(Int)= 0.00082102 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00082102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.40378 0.00187 -0.00077 0.04216 0.04173 6.44550 R2 5.68190 -0.00270 0.00019 -0.09503 -0.09498 5.58693 R3 5.67940 -0.00173 0.00003 -0.02902 -0.02851 5.65089 R4 5.89986 -0.00141 -0.00028 -0.05576 -0.05604 5.84382 R5 5.72971 -0.00261 0.00014 -0.10288 -0.10297 5.62675 R6 2.67646 -0.00378 -0.00040 0.02360 0.02313 2.69958 R7 2.65698 -0.00502 -0.00031 -0.02351 -0.02376 2.63322 R8 2.05500 -0.00107 -0.00029 -0.00717 -0.00745 2.04755 R9 5.55635 -0.00017 -0.00010 -0.02377 -0.02355 5.53280 R10 5.52268 0.00017 -0.00008 -0.02528 -0.02515 5.49753 R11 5.55943 -0.00006 -0.00015 -0.02121 -0.02102 5.53841 R12 2.71169 -0.01680 -0.00112 -0.02742 -0.02867 2.68302 R13 2.84123 -0.00158 0.00087 -0.00860 -0.00773 2.83350 R14 5.46731 -0.00101 -0.00004 -0.04026 -0.04006 5.42725 R15 5.46243 -0.00085 -0.00001 -0.04079 -0.04048 5.42194 R16 2.65997 -0.00825 -0.00047 -0.02191 -0.02243 2.63754 R17 2.05516 -0.00083 -0.00022 -0.00620 -0.00643 2.04873 R18 5.45492 -0.00098 -0.00005 -0.03433 -0.03409 5.42083 R19 5.47438 -0.00114 -0.00004 -0.03605 -0.03583 5.43855 R20 2.68523 0.00226 0.00061 -0.00509 -0.00440 2.68083 R21 2.05526 -0.00131 -0.00030 -0.00631 -0.00661 2.04866 R22 5.47117 -0.00090 -0.00001 -0.04090 -0.04060 5.43058 R23 5.46765 -0.00093 -0.00004 -0.03995 -0.03976 5.42790 R24 2.69220 -0.00326 0.00022 0.01106 0.01141 2.70361 R25 3.37904 0.00216 0.00034 0.03113 0.03146 3.41050 R26 5.47685 -0.00090 -0.00006 -0.03210 -0.03233 5.44451 R27 5.50442 -0.00074 0.00002 -0.01783 -0.01818 5.48625 R28 2.05547 -0.00085 -0.00023 -0.00631 -0.00654 2.04893 R29 5.45487 -0.00050 0.00002 -0.04475 -0.04507 5.40980 R30 5.46966 -0.00074 0.00006 -0.04896 -0.04926 5.42040 R31 5.48415 -0.00094 0.00006 -0.02342 -0.02371 5.46043 R32 5.44662 -0.00071 -0.00008 -0.02979 -0.03012 5.41651 R33 2.33508 0.00228 0.00016 0.00276 0.00292 2.33800 R34 2.62724 -0.00053 0.00032 0.00347 0.00379 2.63102 R35 5.80570 -0.00110 -0.00001 -0.02770 -0.02813 5.77757 R36 5.25495 -0.00067 -0.00003 -0.02123 -0.02038 5.23457 R37 5.83794 -0.00118 -0.00004 -0.02366 -0.02379 5.81415 R38 5.24556 -0.00050 -0.00011 -0.02241 -0.02224 5.22332 R39 1.86564 -0.00075 -0.00035 -0.01005 -0.01039 1.85524 R40 5.26003 0.00031 -0.00032 -0.00609 -0.00646 5.25357 R41 7.00860 0.00097 -0.00058 0.04464 0.04261 7.05122 R42 5.25777 0.00037 -0.00003 -0.00563 -0.00551 5.25226 R43 5.86721 -0.00103 -0.00009 -0.01757 -0.01796 5.84925 R44 5.23852 -0.00073 -0.00001 -0.02481 -0.02391 5.21461 R45 5.84960 -0.00119 -0.00005 -0.02384 -0.02417 5.82543 R46 5.23395 -0.00064 -0.00003 -0.02347 -0.02262 5.21133 R47 5.84002 -0.00120 -0.00004 -0.02386 -0.02405 5.81597 R48 5.23966 -0.00045 -0.00010 -0.02164 -0.02147 5.21819 R49 5.80630 -0.00110 -0.00002 -0.02639 -0.02679 5.77951 R50 5.25498 -0.00071 -0.00003 -0.02332 -0.02244 5.23253 R51 5.27465 0.00028 -0.00009 -0.00735 -0.00728 5.26737 R52 6.96412 0.00115 -0.00066 0.05247 0.05024 7.01436 R53 5.26229 0.00043 -0.00010 -0.00341 -0.00326 5.25902 R54 5.26007 0.00026 -0.00001 -0.00744 -0.00730 5.25277 R55 5.27123 0.00025 -0.00028 -0.00958 -0.01001 5.26122 A1 1.62350 0.00050 -0.00005 0.01509 0.01519 1.63869 A2 1.66326 -0.00030 0.00001 0.00030 0.00039 1.66366 A3 2.90978 -0.00044 -0.00002 -0.00481 -0.00502 2.90476 A4 1.59294 0.00006 0.00000 0.00771 0.00788 1.60082 A5 2.03932 0.00052 -0.00007 0.01199 0.01197 2.05129 A6 1.43683 -0.00082 0.00011 -0.02604 -0.02628 1.41054 A7 2.19445 -0.00086 0.00011 -0.02682 -0.02725 2.16721 A8 1.70875 0.00075 0.00001 0.00526 0.00527 1.71402 A9 2.03385 0.00028 -0.00003 0.01019 0.01025 2.04410 A10 1.42330 -0.00029 -0.00006 -0.00634 -0.00659 1.41671 A11 2.08389 0.00259 -0.00002 -0.00095 -0.00093 2.08296 A12 2.10521 -0.00140 -0.00026 -0.00142 -0.00172 2.10349 A13 2.09386 -0.00118 0.00027 0.00262 0.00284 2.09670 A14 1.76647 -0.00062 0.00017 -0.02457 -0.02450 1.74197 A15 1.75688 -0.00001 0.00011 -0.01210 -0.01205 1.74483 A16 1.77301 -0.00037 0.00018 -0.02408 -0.02404 1.74897 A17 2.01267 0.00045 -0.00009 0.01384 0.01336 2.02603 A18 2.07488 -0.00032 -0.00008 0.00690 0.00594 2.08082 A19 2.00419 0.00053 -0.00012 0.01822 0.01770 2.02190 A20 2.09724 0.00151 0.00035 0.02452 0.02466 2.12191 A21 2.09377 0.00110 -0.00004 -0.00750 -0.00754 2.08623 A22 2.09202 -0.00262 -0.00041 -0.01749 -0.01789 2.07413 A23 2.17500 -0.00013 0.00000 0.00447 0.00414 2.17915 A24 2.11973 0.00066 -0.00005 0.01320 0.01265 2.13238 A25 1.96205 -0.00049 0.00001 -0.01353 -0.01288 1.94917 A26 2.09231 0.00039 -0.00003 -0.01812 -0.01838 2.07394 A27 2.09379 -0.00034 -0.00048 0.01945 0.01892 2.11271 A28 2.09677 -0.00004 0.00049 -0.00066 -0.00023 2.09654 A29 2.18351 -0.00011 0.00003 -0.00003 -0.00063 2.18288 A30 2.17489 -0.00008 0.00002 0.00177 0.00128 2.17617 A31 1.89282 0.00021 -0.00007 0.00130 0.00227 1.89508 A32 2.09529 0.00151 0.00004 0.00016 0.00019 2.09548 A33 2.12108 -0.00316 0.00011 -0.03212 -0.03216 2.08892 A34 2.06677 0.00166 -0.00017 0.03221 0.03187 2.09864 A35 2.12289 0.00053 -0.00005 0.01200 0.01137 2.13426 A36 2.17468 -0.00016 0.00001 0.00265 0.00216 2.17684 A37 1.96687 -0.00030 -0.00001 -0.00877 -0.00818 1.95868 A38 2.08579 -0.00226 -0.00036 0.02690 0.02614 2.11193 A39 2.08609 0.00001 0.00034 -0.01786 -0.01834 2.06775 A40 2.11081 0.00226 -0.00020 -0.00688 -0.00789 2.10291 A41 1.71226 0.00073 -0.00014 0.02181 0.02139 1.73365 A42 1.80461 -0.00029 -0.00002 -0.00224 -0.00247 1.80214 A43 2.20155 -0.00113 0.00009 -0.01873 -0.01845 2.18310 A44 2.11133 -0.00372 -0.00010 -0.03146 -0.03129 2.08005 A45 2.09877 0.00080 0.00030 0.00198 0.00215 2.10092 A46 2.07308 0.00292 -0.00021 0.02947 0.02913 2.10221 A47 1.76890 0.00015 -0.00003 0.00375 0.00351 1.77241 A48 1.75919 0.00026 -0.00005 0.00506 0.00478 1.76397 A49 2.14806 -0.00069 0.00001 -0.00423 -0.00404 2.14402 A50 2.13324 -0.00083 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-0.00013 -0.00110 -0.00286 -0.75462 D181 0.73527 -0.00115 0.00065 -0.08124 -0.08091 0.65436 D182 -0.71230 -0.00103 0.00066 -0.08165 -0.08245 -0.79474 D183 -0.45802 0.00024 -0.00015 0.01448 0.01428 -0.44375 D184 2.39009 0.00025 -0.00002 0.00950 0.00933 2.39942 D185 -2.11680 0.00083 -0.00010 0.02503 0.02633 -2.09047 D186 0.73131 0.00084 0.00003 0.02005 0.02139 0.75270 D187 -0.71989 0.00101 -0.00064 0.07639 0.07571 -0.64418 D188 0.71816 0.00082 -0.00058 0.07178 0.07220 0.79036 D189 0.44531 -0.00008 0.00011 -0.01042 -0.01077 0.43454 D190 -1.50451 -0.00027 0.00003 -0.00295 -0.00322 -1.50773 D191 -2.42354 0.00005 -0.00008 0.00953 0.00934 -2.41420 D192 2.12929 -0.00085 0.00008 -0.02624 -0.02826 2.10103 D193 0.17947 -0.00105 0.00001 -0.01877 -0.02072 0.15875 D194 -0.73955 -0.00072 -0.00011 -0.00629 -0.00816 -0.74771 D195 0.70696 -0.00116 0.00066 -0.08250 -0.08208 0.62488 D196 -0.72743 -0.00086 0.00061 -0.07519 -0.07603 -0.80346 D197 -0.03278 0.00030 -0.00008 0.01140 0.01128 -0.02150 D198 2.04969 0.00098 -0.00006 0.01298 0.01300 2.06269 D199 -2.12682 -0.00035 -0.00006 0.00812 0.00799 -2.11883 D200 -0.04435 0.00032 -0.00004 0.00970 0.00971 -0.03464 D201 1.24337 -0.00211 0.00036 -0.05567 -0.05524 1.18813 D202 -1.54229 -0.00194 0.00018 -0.04313 -0.04242 -1.58470 Item Value Threshold Converged? Maximum Force 0.016805 0.000450 NO RMS Force 0.001501 0.000300 NO Maximum Displacement 0.522888 0.001800 NO RMS Displacement 0.103012 0.001200 NO Predicted change in Energy=-6.713165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.323588 -0.669914 2.335799 2 6 0 0.518847 0.978869 -3.138552 3 52 0 0.704817 0.223686 5.605325 4 6 0 1.179930 0.333869 -4.228379 5 48 0 3.620450 0.464927 5.719687 6 6 0 1.547520 -1.036228 -4.169049 7 48 0 -0.786925 2.721220 5.622161 8 6 0 1.256592 -1.761608 -3.012659 9 48 0 -0.595413 -2.050069 6.920251 10 6 0 0.611272 -1.127865 -1.919744 11 52 0 3.222020 -0.570388 1.761401 12 6 0 0.230827 0.249690 -1.986590 13 52 0 -1.316783 1.715223 1.585909 14 16 0 0.330384 -2.083386 -0.414671 15 52 0 -1.147670 -3.146020 3.090836 16 6 0 1.442766 1.099202 -5.490698 17 52 0 5.107380 2.790500 4.926598 18 8 0 0.615716 1.306360 -6.387232 19 52 0 5.328638 -1.810857 6.087161 20 8 0 2.708248 1.679512 -5.505960 21 48 0 4.103249 -2.750573 3.426044 22 1 0 0.250661 2.026859 -3.200173 23 48 0 3.888154 2.224076 2.180675 24 1 0 2.043240 -1.518828 -5.003749 25 1 0 1.510694 -2.814243 -2.961001 26 52 0 -3.639957 2.935611 5.829522 27 52 0 0.264439 5.262593 4.774402 28 1 0 -0.280300 0.719572 -1.153796 29 52 0 0.784014 -4.517020 7.439579 30 52 0 -3.416229 -2.256422 7.420884 31 1 0 2.838805 2.202227 -6.326669 32 48 0 0.532831 3.851002 2.047073 33 48 0 -3.653409 1.305508 3.198283 34 48 0 -3.568063 -2.216657 4.366532 35 48 0 0.949919 -4.623860 4.368232 36 48 0 2.885451 4.441802 5.022603 37 48 0 3.270432 -3.376219 7.063622 38 52 0 2.960673 4.465014 0.823136 39 52 0 3.440951 -5.450565 3.439460 40 48 0 -3.890423 0.433334 6.965506 41 52 0 -5.612335 -0.668937 3.293237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.720588 0.000000 3 Te 3.410814 8.778397 0.000000 4 C 6.695471 1.428558 9.845791 0.000000 5 Cd 4.858792 9.399599 2.927831 10.243892 0.000000 6 C 6.629121 2.486103 9.891204 1.419792 10.214578 7 Cd 4.851103 9.027232 2.909168 10.324781 4.952306 8 C 5.537896 2.840832 8.860896 2.423814 9.316606 9 Cd 4.875099 10.563879 2.930800 11.538065 5.053717 10 C 4.289771 2.435644 7.646052 2.791027 8.363794 11 Te 2.956475 5.806623 4.662897 6.392595 4.110797 12 C 4.420104 1.393439 7.606741 2.435878 8.421554 13 Te 2.990323 5.121746 4.739963 6.476701 6.559545 14 S 3.092416 4.102736 6.457796 4.594477 7.412745 15 Te 2.977546 7.654885 4.594483 8.431978 6.533358 16 C 8.101629 2.529961 11.154946 1.499422 11.437542 17 Te 6.447586 9.454273 5.141184 10.260288 2.871975 18 O 8.948869 3.266582 12.041658 2.434075 12.502557 19 Te 6.358066 10.771742 5.074570 11.323515 2.869170 20 O 8.526406 3.299848 11.383928 2.403898 11.327951 21 Cd 4.450125 8.357666 5.014461 8.754985 3.979111 22 H 6.158319 1.083515 8.999693 2.187913 9.662247 23 Cd 4.594058 6.418484 5.085610 7.209946 3.961172 24 H 7.585962 3.470047 10.834213 2.186090 11.018845 25 H 5.836391 3.924663 9.124712 3.409730 9.516216 26 Te 6.396531 10.077244 5.126584 11.452587 7.670063 27 Te 6.414431 9.001659 5.125910 10.304393 5.930765 28 H 3.804290 2.155256 6.848508 3.425507 7.907305 29 Te 6.407869 11.923588 5.083802 12.642354 5.985247 30 Te 6.508558 11.724061 5.141032 12.788261 7.733994 31 H 9.466460 4.128305 12.281735 3.262736 12.196060 32 Cd 4.534956 5.927904 5.084108 7.222898 5.872563 33 Cd 4.523569 7.594070 5.094931 8.914065 7.744229 34 Cd 4.654164 9.123623 5.074188 10.145004 7.790805 35 Cd 4.489628 9.377003 5.008909 9.926414 5.903721 36 Cd 6.317571 9.175901 4.784061 10.264725 4.103863 37 Cd 6.193568 11.429014 4.654925 12.068316 4.084492 38 Te 5.967399 5.814696 6.778427 6.764260 6.357060 39 Te 5.812972 9.651245 6.661420 9.867504 6.342294 40 Cd 6.356826 11.037720 4.796903 12.289078 7.613559 41 Te 6.012642 9.037398 6.785936 10.184065 9.613409 6 7 8 9 10 6 C 0.000000 7 Cd 10.744108 0.000000 8 C 1.395727 9.941419 0.000000 9 Cd 11.339868 4.948425 10.108206 0.000000 10 C 2.438100 8.582001 1.418636 8.969508 0.000000 11 Te 6.179902 6.466203 5.298448 6.586044 4.547265 12 C 2.854890 8.064575 2.479986 9.235983 1.430687 13 Te 6.992443 4.193341 6.313275 6.569095 4.908172 14 S 4.083297 7.795894 2.776858 7.393192 1.804761 15 Te 8.026282 6.400176 6.704456 4.021258 5.680910 16 C 2.513522 11.449808 3.789403 12.965483 4.289863 17 Te 10.490341 5.935608 9.928849 7.741292 9.079702 18 O 3.358022 12.173526 4.605528 13.777574 5.087623 19 Te 10.958410 7.626013 9.969489 5.987123 9.318292 20 O 3.241892 11.710528 4.490563 13.387855 5.013942 21 Cd 8.194887 7.660108 7.109037 5.897254 6.588212 22 H 3.464545 8.910235 3.924225 10.943499 3.423715 23 Cd 7.511800 5.826435 7.055601 7.799633 6.227913 24 H 1.084142 11.785491 2.154576 12.224012 3.422640 25 H 2.149900 10.468575 1.084102 10.132067 2.176475 26 Te 11.943905 2.868580 11.145592 5.942722 9.728099 27 Te 11.013935 2.877957 10.533854 7.669357 9.261202 28 H 3.938974 7.083562 3.460298 8.541688 2.189659 29 Te 12.143274 7.626465 10.819653 2.873738 9.955558 30 Te 12.667053 5.909785 11.442854 2.872319 10.234341 31 H 4.100040 12.497592 5.403521 14.330274 5.955871 32 Cd 7.972126 3.974848 7.591186 7.735854 6.366389 33 Cd 9.317241 4.012001 8.490648 5.870629 7.092462 34 Cd 10.020916 5.804650 8.828183 3.922485 7.626898 35 Cd 9.279730 7.651089 7.922378 3.940210 7.202451 36 Cd 10.783568 4.099539 10.281095 7.606699 9.186364 37 Cd 11.602452 7.464498 10.401633 4.089497 9.634682 38 Te 7.561917 6.333715 7.509196 9.605564 6.657581 39 Te 8.997825 9.456066 7.746590 6.322303 7.444050 40 Cd 12.478348 4.082977 11.439987 4.126310 10.082176 41 Te 10.348146 6.340475 9.388312 6.342891 8.131363 11 12 13 14 15 11 Te 0.000000 12 C 4.864894 0.000000 13 Te 5.084834 4.160004 0.000000 14 S 3.922500 2.814975 4.598359 0.000000 15 Te 5.243612 6.261897 5.091669 3.949990 0.000000 16 C 7.651550 3.803846 7.620562 6.093629 9.918418 17 Te 4.986845 8.833383 7.320266 8.666234 8.816912 18 O 8.758722 4.542063 8.214176 6.873374 10.619180 19 Te 4.968783 9.768265 8.766763 8.205525 7.259697 20 O 7.624995 4.535192 8.154554 6.762755 10.585781 21 Cd 2.881113 7.300263 7.259902 5.425011 5.276447 22 H 6.339707 2.152094 5.045848 4.965832 8.263825 23 Cd 2.903197 5.885604 5.263463 6.160176 7.417941 24 H 6.932266 3.939003 8.072944 4.930744 8.851665 25 H 5.501327 3.460523 7.013207 2.900186 6.618286 26 Te 8.713688 9.126267 4.989463 8.941135 7.120262 27 Te 7.200634 8.416730 5.024996 8.994123 8.690985 28 H 4.735886 1.084245 3.093800 2.962400 5.806207 29 Te 7.332222 10.577344 8.804525 8.235144 4.952031 30 Te 8.884751 10.396258 7.364005 8.686943 4.968607 31 H 8.558687 5.426807 8.950697 7.720775 11.540586 32 Cd 5.182859 5.415818 2.862743 6.427918 7.271303 33 Cd 7.270153 6.563912 2.868351 6.356780 5.109440 34 Cd 7.456684 7.802345 5.315995 6.170539 2.889536 35 Cd 5.328100 8.040668 7.284451 5.451054 2.866291 36 Cd 5.989221 8.587760 6.074855 8.869633 8.807544 37 Cd 5.999049 10.212383 8.773293 8.138806 5.946061 38 Te 5.128734 5.754613 5.141964 7.164644 8.941408 39 Te 5.165263 8.499401 8.798875 5.988977 5.146641 40 Cd 8.870006 9.856898 6.099748 8.866572 5.945379 41 Te 8.966719 7.928618 5.201053 7.145988 5.109808 16 17 18 19 20 16 C 0.000000 17 Te 11.171838 0.000000 18 O 1.237214 12.262972 0.000000 19 Te 12.554492 4.750615 13.694494 0.000000 20 O 1.392278 10.762360 2.300994 12.387477 0.000000 21 Cd 10.070116 5.827815 11.176850 3.076717 10.067392 22 H 2.743751 9.498173 3.287815 11.259152 3.387778 23 Cd 8.129897 3.057359 9.217379 5.797958 7.795709 24 H 2.729793 11.250380 3.454495 11.570973 3.305122 25 H 4.660368 10.322960 5.433176 9.871814 5.301394 26 Te 12.544077 8.795012 13.038952 10.150421 13.052610 27 Te 11.139775 5.439530 11.847247 8.797906 11.157801 28 H 4.682072 8.383736 5.341911 9.502354 5.366026 29 Te 14.112688 8.854739 15.004025 5.459483 14.480561 30 Te 14.197852 10.214930 14.819381 8.857203 14.835906 31 H 1.965817 11.494717 2.397576 13.281841 0.981753 32 Cd 8.075790 5.508432 8.810197 8.448593 8.154515 33 Cd 10.075315 9.052276 10.493213 9.936525 10.787697 34 Cd 11.544190 10.032378 12.064787 9.070642 12.330381 35 Cd 11.410295 8.518743 12.286545 5.480957 11.845838 36 Cd 11.125818 2.770015 12.048528 6.796925 10.886335 37 Cd 13.452908 6.780094 14.487910 2.764064 13.559899 38 Te 7.314181 4.924505 8.213728 8.526651 6.919552 39 Te 11.253440 8.538367 12.255686 4.880693 11.462782 40 Cd 13.566256 9.522281 14.119599 9.528850 14.164494 41 Te 11.404309 11.381909 11.679121 11.349665 12.335849 21 22 23 24 25 21 Cd 0.000000 22 H 9.031780 0.000000 23 Cd 5.132674 6.497982 0.000000 24 H 8.764830 4.363270 8.308368 0.000000 25 H 6.893456 5.008109 7.581147 2.476797 0.000000 26 Te 9.902860 9.874114 8.396000 13.019236 11.698860 27 Te 8.986955 8.606045 5.393636 12.031793 11.252773 28 H 7.227195 2.485675 5.546010 5.023088 4.354480 29 Te 5.499647 12.502445 9.095830 12.861229 10.564070 30 Te 8.529096 12.024951 10.044335 13.591223 11.505184 31 H 11.011106 4.062539 8.571844 4.028560 6.185189 32 Cd 7.630874 5.562437 3.731343 8.990578 8.394195 33 Cd 8.756107 7.530096 7.665146 10.377958 9.032003 34 Cd 7.747168 9.478666 8.949483 10.944215 8.935526 35 Cd 3.786874 10.099593 7.766135 9.933307 7.570127 36 Cd 7.467415 8.965942 3.741695 11.694707 10.875572 37 Cd 3.783780 11.985732 7.455741 12.270996 10.193408 38 Te 7.755340 5.429160 2.779376 8.402419 8.331249 39 Te 2.780067 10.496406 7.790035 9.418063 7.186235 40 Cd 9.303969 11.091841 9.306322 13.501198 11.758161 41 Te 9.936972 9.154584 9.993327 11.321223 9.718815 26 27 28 29 30 26 Te 0.000000 27 Te 4.666094 0.000000 28 H 8.060077 7.488612 0.000000 29 Te 8.815073 10.149579 10.119326 0.000000 30 Te 5.435044 8.779907 9.602902 4.769978 0.000000 31 H 13.794390 11.799449 6.219783 15.455744 15.748023 32 Cd 5.705876 3.082686 4.551109 9.958213 9.042873 33 Cd 3.095292 5.787245 5.537307 8.460564 5.529373 34 Cd 5.356433 8.413894 7.064336 5.803091 3.058383 35 Cd 8.963701 9.918508 7.781934 3.077680 5.829811 36 Cd 6.745419 2.757717 7.875587 9.514110 9.504164 37 Cd 9.440110 9.428976 9.844245 2.761347 6.789183 38 Te 8.424446 4.849568 5.332963 11.366270 11.374219 39 Te 11.232970 11.253624 8.544957 4.892012 8.548404 40 Cd 2.759454 6.736881 8.890331 6.825036 2.768938 41 Te 4.828642 8.480175 7.080582 8.538921 4.937658 31 32 33 34 35 31 H 0.000000 32 Cd 8.840562 0.000000 33 Cd 11.561906 5.032835 0.000000 34 Cd 13.225696 7.682038 3.711837 0.000000 35 Cd 12.827480 8.796876 7.597158 5.119257 0.000000 36 Cd 11.568226 3.838964 7.478046 9.295878 9.293046 37 Cd 14.512245 9.213737 9.208636 7.442036 3.769154 38 Te 7.500318 2.787373 7.705185 9.991235 9.960846 39 Te 12.421959 9.844544 9.799624 7.774568 2.784116 40 Cd 15.003113 7.445577 3.874123 3.725726 7.466589 41 Te 13.122802 7.729543 2.782955 2.779648 7.736937 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.089217 0.000000 38 Te 4.200205 10.026193 0.000000 39 Te 10.033636 4.179299 10.266183 0.000000 40 Cd 8.108955 8.111730 10.045928 10.040036 0.000000 41 Te 10.065919 10.022411 10.293459 10.239499 4.203040 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 0.369244 0.046307 1.734385 2 6 0 4.546970 -1.088308 5.473955 3 52 0 -0.615178 0.069414 -1.531198 4 6 0 5.040919 -0.251902 6.521437 5 48 0 0.958527 2.335846 -2.510449 6 6 0 4.276201 0.829818 7.032219 7 48 0 0.295488 -2.569267 -2.350530 8 6 0 3.014713 1.077875 6.488926 9 48 0 -3.510922 0.375436 -1.198629 10 6 0 2.519511 0.260998 5.440110 11 52 0 2.213425 2.333373 1.404123 12 6 0 3.286811 -0.836003 4.935425 13 52 0 1.545941 -2.701468 1.649844 14 16 0 0.919424 0.670640 4.712731 15 52 0 -2.444450 0.289423 2.677678 16 6 0 6.372528 -0.552657 7.141623 17 52 0 3.699918 2.188330 -3.353810 18 8 0 6.580257 -1.408653 8.010425 19 52 0 0.097158 5.052172 -2.176151 20 8 0 7.409608 0.157464 6.542764 21 48 0 0.293355 4.401787 0.824631 22 1 0 5.147291 -1.906122 5.093430 23 48 0 4.195509 1.326040 -0.462739 24 1 0 4.656801 1.455251 7.831808 25 1 0 2.409570 1.886090 6.883727 26 52 0 -1.115939 -5.021017 -1.875609 27 52 0 2.991002 -3.200445 -3.136951 28 1 0 2.890932 -1.467019 4.147590 29 52 0 -4.749139 2.939923 -0.813149 30 52 0 -5.347391 -1.792243 -0.775821 31 1 0 8.271818 -0.085436 6.944551 32 48 0 3.662134 -2.360722 -0.247764 33 48 0 -0.785970 -4.282784 1.112194 34 48 0 -3.738269 -2.141172 1.801518 35 48 0 -3.068402 2.933937 1.765068 36 48 0 3.631189 -0.565881 -3.641174 37 48 0 -2.523134 4.311980 -1.700505 38 52 0 5.966084 -0.794496 -0.157251 39 52 0 -1.858520 5.387348 2.283013 40 48 0 -3.536892 -3.734929 -1.560092 41 52 0 -3.151396 -4.767974 2.495737 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0104340 0.0099615 0.0080018 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3954.3598554159 Hartrees. Warning! Te atom 17 may be hypervalent but has no d functions. Warning! Te atom 19 may be hypervalent but has no d functions. Warning! Te atom 26 may be hypervalent but has no d functions. Warning! Te atom 27 may be hypervalent but has no d functions. Warning! Te atom 29 may be hypervalent but has no d functions. Warning! Te atom 30 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 16063 LenP2D= 42993. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7643 S= 0.5071 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) = -1160.78550862 A.U. after 19 cycles Convg = 0.4048D-08 -V/T = 2.1824 = 0.0000 = 0.0000 = 0.5000 = 0.7636 S= 0.5068 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7636, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 16063 LenP2D= 42993. 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 -0.003094666 -0.000245025 -0.003191900 2 6 0.006555158 -0.007061528 -0.012003099 3 52 0.000816464 0.002261774 0.004523734 4 6 0.001318931 -0.002022268 0.000272635 5 48 -0.000064423 -0.000795173 -0.000847418 6 6 -0.004140109 0.011572608 0.002855107 7 48 -0.000476274 0.000879519 -0.000926419 8 6 -0.002328527 -0.000617874 -0.000757872 9 48 0.000105483 -0.000982254 -0.001361369 10 6 -0.003163646 0.001445303 0.011439985 11 52 -0.000349747 -0.000526916 -0.000900224 12 6 0.004152743 -0.009950460 -0.002551819 13 52 0.000431686 -0.001552481 -0.000206729 14 16 0.001327186 0.001551109 -0.002182915 15 52 -0.000038700 0.000567354 -0.000586902 16 6 -0.000956491 0.012332280 0.007344488 17 52 0.000474213 0.000744628 0.001166475 18 8 -0.000053722 -0.002316623 -0.004567159 19 52 0.000911461 0.000650925 0.001231969 20 8 -0.002680853 -0.007669659 0.001777140 21 48 0.001384777 0.001787386 -0.000515556 22 1 -0.000544495 0.001485210 -0.001438460 23 48 0.001629906 -0.003077562 -0.000280009 24 1 0.000464910 0.000710640 -0.001631424 25 1 0.000534737 -0.000735022 0.002950446 26 52 0.000100620 0.001195168 0.001320192 27 52 -0.000612953 0.000532466 0.001319328 28 1 0.000280289 -0.000611499 0.001315366 29 52 -0.000399661 -0.000044561 0.001754354 30 52 -0.000475864 0.000195829 0.001762613 31 1 0.000936895 0.002436125 -0.003277972 32 48 -0.001640496 0.001451556 0.001064162 33 48 -0.000056016 0.002458553 0.000315690 34 48 0.001700695 -0.003154790 -0.000200539 35 48 -0.002074360 -0.000539456 0.000576453 36 48 0.000909058 0.000986227 -0.004280780 37 48 0.001132779 -0.003330346 -0.002911556 38 52 0.000889140 0.001891038 0.001083774 39 52 0.001283979 -0.001134862 0.002105886 40 48 -0.002763902 -0.001247302 -0.003427817 41 52 -0.001426205 0.000479964 0.001868142 ------------------------------------------------------------------- Cartesian Forces: Max 0.012332280 RMS 0.003155126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012709115 RMS 0.001610261 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -4.46D-03 DEPred=-6.71D-03 R= 6.64D-01 SS= 1.41D+00 RLast= 6.17D-01 DXNew= 5.0454D+00 1.8518D+00 Trust test= 6.64D-01 RLast= 6.17D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00235 0.00237 0.00240 Eigenvalues --- 0.00244 0.00248 0.00282 0.00331 0.00391 Eigenvalues --- 0.00475 0.00540 0.00600 0.00628 0.00677 Eigenvalues --- 0.00854 0.01317 0.01328 0.01412 0.01584 Eigenvalues --- 0.01864 0.01887 0.02188 0.02251 0.02369 Eigenvalues --- 0.02450 0.02789 0.03012 0.03149 0.03331 Eigenvalues --- 0.03616 0.03647 0.04243 0.04383 0.04917 Eigenvalues --- 0.05215 0.05821 0.05969 0.06147 0.06281 Eigenvalues --- 0.06317 0.06427 0.06600 0.06694 0.06754 Eigenvalues --- 0.06882 0.06904 0.06981 0.07010 0.07021 Eigenvalues --- 0.07124 0.07178 0.07305 0.07389 0.07560 Eigenvalues --- 0.07635 0.07755 0.07790 0.07930 0.08000 Eigenvalues --- 0.08175 0.08211 0.08246 0.08318 0.08388 Eigenvalues --- 0.08647 0.08746 0.08883 0.08940 0.09351 Eigenvalues --- 0.09442 0.10019 0.10060 0.10403 0.11013 Eigenvalues --- 0.11214 0.11896 0.12585 0.13074 0.13485 Eigenvalues --- 0.14228 0.15286 0.15372 0.15547 0.15999 Eigenvalues --- 0.16009 0.16042 0.16069 0.16137 0.16282 Eigenvalues --- 0.16676 0.17189 0.20228 0.21644 0.21906 Eigenvalues --- 0.22146 0.23365 0.24006 0.24832 0.24977 Eigenvalues --- 0.25088 0.25379 0.27664 0.27800 0.27982 Eigenvalues --- 0.28216 0.28805 0.29468 0.35059 0.36690 Eigenvalues --- 0.37230 0.37233 0.37240 0.40350 0.54312 Eigenvalues --- 0.59573 0.82712 RFO step: Lambda=-7.82782817D-03 EMin= 2.27885186D-03 Quartic linear search produced a step of -0.07985. Iteration 1 RMS(Cart)= 0.07251109 RMS(Int)= 0.00400090 Iteration 2 RMS(Cart)= 0.00717116 RMS(Int)= 0.00086588 Iteration 3 RMS(Cart)= 0.00008920 RMS(Int)= 0.00086489 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00086489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.44550 0.00293 -0.00333 0.08874 0.08578 6.53128 R2 5.58693 -0.00011 0.00758 -0.05581 -0.04843 5.53850 R3 5.65089 -0.00097 0.00228 -0.01935 -0.01692 5.63397 R4 5.84382 0.00015 0.00447 -0.01503 -0.01056 5.83326 R5 5.62675 0.00006 0.00822 -0.05890 -0.05098 5.57577 R6 2.69958 -0.01271 -0.00185 -0.02399 -0.02595 2.67363 R7 2.63322 0.00680 0.00190 0.00480 0.00673 2.63995 R8 2.04755 0.00165 0.00060 0.00186 0.00245 2.05000 R9 5.53280 0.00128 0.00188 -0.00001 0.00228 5.53507 R10 5.49753 0.00168 0.00201 0.00045 0.00282 5.50035 R11 5.53841 0.00146 0.00168 0.00530 0.00741 5.54581 R12 2.68302 -0.00719 0.00229 -0.04625 -0.04409 2.63892 R13 2.83350 0.00089 0.00062 -0.01312 -0.01250 2.82100 R14 5.42725 0.00115 0.00320 -0.01300 -0.00961 5.41763 R15 5.42194 0.00130 0.00323 -0.01412 -0.01062 5.41132 R16 2.63754 0.00716 0.00179 0.00531 0.00705 2.64459 R17 2.04873 0.00115 0.00051 0.00101 0.00152 2.05025 R18 5.42083 0.00094 0.00272 -0.01085 -0.00788 5.41295 R19 5.43855 0.00077 0.00286 -0.01318 -0.01011 5.42844 R20 2.68083 -0.00040 0.00035 -0.00897 -0.00850 2.67233 R21 2.04866 0.00098 0.00053 0.00101 0.00153 2.05019 R22 5.43058 0.00122 0.00324 -0.01489 -0.01139 5.41918 R23 5.42790 0.00120 0.00317 -0.01267 -0.00931 5.41858 R24 2.70361 -0.00748 -0.00091 -0.02256 -0.02333 2.68028 R25 3.41050 -0.00190 -0.00251 0.01914 0.01663 3.42714 R26 5.44451 0.00054 0.00258 -0.01101 -0.00856 5.43595 R27 5.48625 -0.00006 0.00145 -0.01137 -0.01019 5.47606 R28 2.04893 0.00061 0.00052 -0.00002 0.00050 2.04942 R29 5.40980 0.00139 0.00360 -0.01686 -0.01350 5.39630 R30 5.42040 0.00127 0.00393 -0.02096 -0.01728 5.40312 R31 5.46043 -0.00008 0.00189 -0.01488 -0.01326 5.44717 R32 5.41651 0.00075 0.00240 -0.00717 -0.00501 5.41150 R33 2.33800 0.00296 -0.00023 0.00320 0.00297 2.34096 R34 2.63102 -0.00374 -0.00030 -0.00904 -0.00934 2.62168 R35 5.77757 -0.00040 0.00225 -0.02156 -0.01960 5.75797 R36 5.23457 0.00072 0.00163 -0.00191 0.00020 5.23477 R37 5.81415 -0.00067 0.00190 -0.01836 -0.01651 5.79764 R38 5.22332 0.00111 0.00178 0.00094 0.00270 5.22603 R39 1.85524 0.00416 0.00083 0.00514 0.00597 1.86122 R40 5.25357 0.00129 0.00052 0.01151 0.01212 5.26569 R41 7.05122 0.00149 -0.00340 0.07230 0.06786 7.11908 R42 5.25226 0.00095 0.00044 0.00474 0.00544 5.25770 R43 5.84925 -0.00071 0.00143 -0.01350 -0.01230 5.83696 R44 5.21461 0.00093 0.00191 -0.00276 -0.00032 5.21429 R45 5.82543 -0.00076 0.00193 -0.01941 -0.01772 5.80771 R46 5.21133 0.00093 0.00181 -0.00139 0.00091 5.21224 R47 5.81597 -0.00068 0.00192 -0.01880 -0.01700 5.79897 R48 5.21819 0.00112 0.00171 0.00157 0.00328 5.22147 R49 5.77951 -0.00046 0.00214 -0.02067 -0.01879 5.76072 R50 5.23253 0.00088 0.00179 -0.00198 0.00034 5.23287 R51 5.26737 0.00098 0.00058 0.00261 0.00336 5.27073 R52 7.01436 0.00146 -0.00401 0.07826 0.07308 7.08744 R53 5.25902 0.00099 0.00026 0.00548 0.00598 5.26500 R54 5.25277 0.00089 0.00058 0.00210 0.00291 5.25568 R55 5.26122 0.00134 0.00080 0.00852 0.00929 5.27051 A1 1.63869 0.00037 -0.00121 0.01183 0.01073 1.64942 A2 1.66366 -0.00032 -0.00003 -0.00265 -0.00255 1.66110 A3 2.90476 -0.00074 0.00040 -0.00533 -0.00507 2.89968 A4 1.60082 0.00001 -0.00063 0.00383 0.00334 1.60417 A5 2.05129 0.00041 -0.00096 0.01297 0.01209 2.06338 A6 1.41054 -0.00078 0.00210 -0.02380 -0.02198 1.38856 A7 2.16721 -0.00047 0.00218 -0.02402 -0.02211 2.14510 A8 1.71402 0.00106 -0.00042 0.00858 0.00808 1.72210 A9 2.04410 0.00004 -0.00082 0.00800 0.00725 2.05136 A10 1.41671 -0.00035 0.00053 -0.00158 -0.00117 1.41553 A11 2.08296 0.00342 0.00007 0.01748 0.01739 2.10035 A12 2.10349 -0.00292 0.00014 -0.01210 -0.01192 2.09156 A13 2.09670 -0.00050 -0.00023 -0.00525 -0.00544 2.09126 A14 1.74197 -0.00051 0.00196 -0.02502 -0.02319 1.71877 A15 1.74483 -0.00004 0.00096 -0.01255 -0.01172 1.73310 A16 1.74897 -0.00032 0.00192 -0.02487 -0.02311 1.72586 A17 2.02603 0.00039 -0.00107 0.01361 0.01226 2.03829 A18 2.08082 -0.00032 -0.00047 0.00471 0.00347 2.08429 A19 2.02190 0.00044 -0.00141 0.01786 0.01614 2.03804 A20 2.12191 -0.00511 -0.00197 -0.01294 -0.01558 2.10632 A21 2.08623 -0.00036 0.00060 0.00239 0.00276 2.08899 A22 2.07413 0.00548 0.00143 0.01254 0.01373 2.08786 A23 2.17915 -0.00035 -0.00033 0.00134 0.00085 2.17999 A24 2.13238 0.00041 -0.00101 0.01143 0.01014 2.14252 A25 1.94917 -0.00006 0.00103 -0.00944 -0.00808 1.94108 A26 2.07394 0.00430 0.00147 0.00700 0.00780 2.08173 A27 2.11271 -0.00362 -0.00151 0.00030 -0.00151 2.11119 A28 2.09654 -0.00068 0.00002 -0.00744 -0.00765 2.08889 A29 2.18288 -0.00027 0.00005 -0.00358 -0.00395 2.17893 A30 2.17617 -0.00025 -0.00010 -0.00163 -0.00201 2.17416 A31 1.89508 0.00052 -0.00018 0.00755 0.00801 1.90309 A32 2.09548 0.00081 -0.00002 0.00802 0.00735 2.10283 A33 2.08892 0.00221 0.00257 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0.00063 -0.00367 -0.00297 2.12005 D165 -2.09524 -0.00079 0.00059 -0.01100 -0.01041 -2.10565 D166 0.02972 -0.00022 0.00069 -0.00789 -0.00716 0.02257 D167 -0.49829 0.00017 -0.00055 0.00847 0.00813 -0.49016 D168 1.52053 0.00011 0.00040 -0.00168 -0.00097 1.51957 D169 2.39197 0.00024 0.00088 -0.00994 -0.00923 2.38274 D170 -2.13459 0.00008 -0.00155 0.01293 0.01302 -2.12156 D171 -0.11576 0.00002 -0.00060 0.00277 0.00393 -0.11184 D172 0.75567 0.00015 -0.00012 -0.00548 -0.00433 0.75134 D173 -0.67818 0.00118 -0.00661 0.10798 0.10178 -0.57640 D174 0.78825 0.00092 -0.00637 0.10533 0.09994 0.88819 D175 0.47312 -0.00017 0.00047 -0.00705 -0.00674 0.46638 D176 -1.52977 -0.00011 -0.00055 0.00369 0.00286 -1.52691 D177 -2.40015 -0.00027 -0.00088 0.01019 0.00954 -2.39061 D178 2.11865 -0.00001 0.00158 -0.01301 -0.01294 2.10572 D179 0.11576 0.00005 0.00055 -0.00227 -0.00334 0.11243 D180 -0.75462 -0.00011 0.00023 0.00424 0.00334 -0.75128 D181 0.65436 -0.00112 0.00646 -0.10457 -0.09842 0.55594 D182 -0.79474 -0.00091 0.00658 -0.10591 -0.10022 -0.89496 D183 -0.44375 0.00024 -0.00114 0.01542 0.01409 -0.42965 D184 2.39942 -0.00009 -0.00075 0.00156 0.00067 2.40009 D185 -2.09047 0.00008 -0.00210 0.02130 0.02015 -2.07032 D186 0.75270 -0.00025 -0.00171 0.00744 0.00673 0.75943 D187 -0.64418 0.00102 -0.00605 0.09953 0.09351 -0.55066 D188 0.79036 0.00069 -0.00576 0.09488 0.08972 0.88007 D189 0.43454 -0.00008 0.00086 -0.01135 -0.01070 0.42385 D190 -1.50773 -0.00035 0.00026 -0.00423 -0.00410 -1.51183 D191 -2.41420 -0.00001 -0.00075 0.01252 0.01165 -2.40255 D192 2.10103 -0.00008 0.00226 -0.02214 -0.02151 2.07952 D193 0.15875 -0.00036 0.00165 -0.01502 -0.01491 0.14384 D194 -0.74771 -0.00001 0.00065 0.00173 0.00083 -0.74688 D195 0.62488 -0.00108 0.00655 -0.10778 -0.10146 0.52342 D196 -0.80346 -0.00085 0.00607 -0.10189 -0.09677 -0.90023 D197 -0.02150 0.00023 -0.00090 0.01207 0.01108 -0.01042 D198 2.06269 0.00091 -0.00104 0.01639 0.01535 2.07804 D199 -2.11883 -0.00043 -0.00064 0.00475 0.00401 -2.11482 D200 -0.03464 0.00025 -0.00078 0.00907 0.00828 -0.02636 D201 1.18813 -0.00197 0.00441 -0.06601 -0.06173 1.12640 D202 -1.58470 -0.00148 0.00339 -0.04186 -0.03825 -1.62296 Item Value Threshold Converged? Maximum Force 0.012709 0.000450 NO RMS Force 0.001610 0.000300 NO Maximum Displacement 0.589048 0.001800 NO RMS Displacement 0.076130 0.001200 NO Predicted change in Energy=-5.616879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.331757 -0.639152 2.361232 2 6 0 0.590772 1.018934 -3.155628 3 52 0 0.683801 0.239207 5.685371 4 6 0 1.150219 0.355737 -4.273178 5 48 0 3.603366 0.460009 5.766840 6 6 0 1.508711 -0.991727 -4.196242 7 48 0 -0.820322 2.731083 5.675259 8 6 0 1.232429 -1.707618 -3.025924 9 48 0 -0.620682 -2.087246 6.909510 10 6 0 0.690581 -1.053009 -1.895581 11 52 0 3.207128 -0.566936 1.798302 12 6 0 0.354908 0.323167 -1.967401 13 52 0 -1.308848 1.739451 1.626911 14 16 0 0.397305 -2.027952 -0.394754 15 52 0 -1.101741 -3.119876 3.066181 16 6 0 1.366891 1.105493 -5.545733 17 52 0 5.095855 2.777585 4.979204 18 8 0 0.492242 1.281085 -6.405235 19 52 0 5.318978 -1.804199 6.127314 20 8 0 2.688203 1.470174 -5.759835 21 48 0 4.117639 -2.730752 3.460709 22 1 0 0.339070 2.071977 -3.223225 23 48 0 3.894717 2.213833 2.236290 24 1 0 1.949053 -1.501608 -5.046672 25 1 0 1.482601 -2.762526 -2.985639 26 52 0 -3.672309 2.921935 5.861255 27 52 0 0.236488 5.269499 4.843710 28 1 0 -0.089947 0.832066 -1.119295 29 52 0 0.758944 -4.546715 7.430464 30 52 0 -3.440178 -2.318474 7.377387 31 1 0 2.790274 1.903527 -6.638380 32 48 0 0.517589 3.879081 2.117369 33 48 0 -3.649404 1.326681 3.216405 34 48 0 -3.542267 -2.252664 4.331367 35 48 0 0.956955 -4.624680 4.369170 36 48 0 2.845317 4.392143 5.022342 37 48 0 3.231595 -3.384731 7.017660 38 52 0 2.982324 4.523674 0.982055 39 52 0 3.494115 -5.445057 3.551548 40 48 0 -3.898047 0.366234 6.876680 41 52 0 -5.601082 -0.656650 3.357186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.766462 0.000000 3 Te 3.456205 8.875804 0.000000 4 C 6.758334 1.414824 9.970146 0.000000 5 Cd 4.848685 9.433905 2.929035 10.335897 0.000000 6 C 6.671581 2.443000 9.992094 1.396459 10.283876 7 Cd 4.865033 9.105340 2.910659 10.416175 4.973447 8 C 5.565454 2.804039 8.943030 2.412434 9.361231 9 Cd 4.867335 10.602970 2.934719 11.582606 5.063278 10 C 4.291910 2.427062 7.690299 2.801571 8.335840 11 Te 2.930847 5.822520 4.703865 6.476502 4.118362 12 C 4.434372 1.396999 7.660296 2.439301 8.389856 13 Te 2.981369 5.196189 4.763663 6.540085 6.550254 14 S 3.086829 4.116233 6.495383 4.614220 7.377941 15 Te 2.950570 7.661936 4.618631 8.427182 6.499782 16 C 8.163049 2.514449 11.285156 1.492808 11.549579 17 Te 6.420631 9.463833 5.138896 10.346012 2.866889 18 O 8.975745 3.261652 12.136925 2.415547 12.590181 19 Te 6.357128 10.793472 5.084848 11.411140 2.863547 20 O 8.715149 3.374126 11.684419 2.411953 11.606989 21 Cd 4.462796 8.383010 5.055791 8.839967 3.970349 22 H 6.207772 1.084814 9.101701 2.169295 9.699244 23 Cd 4.566160 6.435575 5.109334 7.304654 3.952919 24 H 7.631285 3.431342 10.945686 2.164754 11.113808 25 H 5.867042 3.888919 9.210586 3.389955 9.564950 26 Te 6.400317 10.153790 5.118951 11.512987 7.681500 27 Te 6.409675 9.065442 5.119797 10.397000 5.942999 28 H 3.802155 2.155215 6.874128 3.422262 7.822904 29 Te 6.414722 11.961191 5.094708 12.694975 5.993802 30 Te 6.496879 11.761431 5.139247 12.804641 7.741146 31 H 9.669670 4.213060 12.612772 3.267968 12.515364 32 Cd 4.528624 5.999191 5.099701 7.324839 5.876284 33 Cd 4.521666 7.660066 5.104416 8.948350 7.736828 34 Cd 4.636045 9.156444 5.089440 10.142060 7.776840 35 Cd 4.506342 9.413133 5.046225 9.976577 5.900087 36 Cd 6.222011 9.129113 4.728492 10.274854 4.073155 37 Cd 6.134296 11.395701 4.625924 12.075026 4.060147 38 Te 5.965099 5.926479 6.764691 6.953113 6.308187 39 Te 5.874869 9.756987 6.690435 10.018453 6.307873 40 Cd 6.268279 11.010120 4.735894 12.239462 7.583649 41 Te 6.015880 9.141301 6.761861 10.238528 9.579938 6 7 8 9 10 6 C 0.000000 7 Cd 10.804177 0.000000 8 C 1.399456 9.981304 0.000000 9 Cd 11.360995 4.977903 10.113901 0.000000 10 C 2.442567 8.597663 1.414138 8.962070 0.000000 11 Te 6.244968 6.490614 5.336081 6.564139 4.496004 12 C 2.833362 8.098733 2.452469 9.249941 1.418343 13 Te 7.021900 4.196560 6.323705 6.559195 4.919705 14 S 4.093935 7.808718 2.779047 7.375099 1.813562 15 Te 8.005390 6.412504 6.675070 4.008606 5.665990 16 C 2.497913 11.547168 3.779036 13.010653 4.294197 17 Te 10.548181 5.957164 9.956163 7.750577 9.019011 18 O 3.328443 12.237796 4.571648 13.779212 5.081762 19 Te 11.034222 7.646184 10.024519 5.997625 9.292642 20 O 3.145947 12.027511 4.437557 13.568945 5.028857 21 Cd 8.274032 7.688910 7.172702 5.895763 6.576427 22 H 3.420688 8.997868 3.888748 10.995116 3.413464 23 Cd 7.572721 5.858810 7.082122 7.792759 6.165315 24 H 1.084948 11.855164 2.153930 12.243235 3.422626 25 H 2.145220 10.511629 1.084914 10.138727 2.176688 26 Te 11.971340 2.864411 11.156665 5.958452 9.746974 27 Te 11.069880 2.872608 10.564242 7.689211 9.251938 28 H 3.917848 7.092649 3.440045 8.559542 2.182969 29 Te 12.181149 7.651220 10.845309 2.867709 9.959206 30 Te 12.657040 5.937921 11.420827 2.867391 10.229982 31 H 3.998616 12.858730 5.340139 14.529494 5.970255 32 Cd 8.035470 3.970703 7.627298 7.736752 6.360755 33 Cd 9.323546 4.002751 8.485631 5.870866 7.115532 34 Cd 9.991119 5.835474 8.787749 3.899979 7.624373 35 Cd 9.320358 7.679311 7.954405 3.921841 7.216294 36 Cd 10.758943 4.077049 10.226587 7.586634 9.063676 37 Cd 11.595102 7.458100 10.377040 4.066350 9.557173 38 Te 7.707525 6.300767 7.612820 9.582308 6.680739 39 Te 9.154356 9.485451 7.896000 6.283499 7.537978 40 Cd 12.397044 4.063043 11.343907 4.094113 10.001117 41 Te 10.378618 6.301259 9.409862 6.282514 8.205711 11 12 13 14 15 11 Te 0.000000 12 C 4.807075 0.000000 13 Te 5.073740 4.206307 0.000000 14 S 3.852165 2.828918 4.603412 0.000000 15 Te 5.166370 6.270034 5.072224 3.926513 0.000000 16 C 7.753602 3.800079 7.681685 6.106649 9.905198 17 Te 4.987108 8.761054 7.303137 8.605172 8.766407 18 O 8.836505 4.542118 8.244355 6.861824 10.564893 19 Te 4.973034 9.730986 8.760089 8.173757 7.233752 20 O 7.845033 4.598092 8.403150 6.802147 10.645694 21 Cd 2.876582 7.276603 7.265830 5.403648 5.248714 22 H 6.356521 2.153063 5.133227 4.981271 8.281782 23 Cd 2.897807 5.811702 5.260558 6.094836 7.355390 24 H 7.022111 3.918293 8.102783 4.932069 8.817286 25 H 5.539017 3.439477 7.023930 2.903473 6.590224 26 Te 8.718168 9.179321 4.991382 8.955489 7.136088 27 Te 7.222409 8.418519 5.019671 8.984440 8.679406 28 H 4.619554 1.084508 3.138584 2.990331 5.844637 29 Te 7.318026 10.592397 8.801868 8.228547 4.954290 30 Te 8.853291 10.426218 7.353727 8.672765 4.969611 31 H 8.800827 5.499690 9.227391 7.756655 11.600037 32 Cd 5.206005 5.418149 2.855597 6.420145 7.246232 33 Cd 7.253195 6.626719 2.859209 6.377294 5.126892 34 Cd 7.403542 7.842025 5.314059 6.156861 2.882520 35 Cd 5.304520 8.061997 7.290817 5.454464 2.863641 36 Cd 5.926027 8.462577 5.985216 8.749589 8.708402 37 Cd 5.931464 10.136822 8.713957 8.050958 5.870446 38 Te 5.160533 5.766009 5.155763 7.176470 8.913306 39 Te 5.191560 8.578219 8.853803 6.069608 5.173387 40 Cd 8.783180 9.813626 6.012467 8.778150 5.873006 41 Te 8.945543 8.048918 5.211375 7.206814 5.137727 16 17 18 19 20 16 C 0.000000 17 Te 11.290499 0.000000 18 O 1.238785 12.370862 0.000000 19 Te 12.662753 4.728708 13.779737 0.000000 20 O 1.387335 11.083009 2.296637 12.607411 0.000000 21 Cd 10.168549 5.796939 11.250564 3.067979 10.232766 22 H 2.717453 9.508140 3.282402 11.280815 3.509271 23 Cd 8.257009 3.046987 9.333960 5.771756 8.120758 24 H 2.717526 11.346015 3.422188 11.675013 3.144270 25 H 4.639939 10.353123 5.387507 9.933886 5.202441 26 Te 12.602078 8.813600 13.057666 10.161219 13.327170 27 Te 11.249768 5.462732 11.937823 8.804348 11.527400 28 H 4.668029 8.238281 5.336827 9.419113 5.446092 29 Te 14.166818 8.857925 15.015358 5.478458 14.625628 30 Te 14.206987 10.226678 14.777734 8.862842 14.983242 31 H 1.963862 11.876361 2.392225 13.531611 0.984913 32 Cd 8.193731 5.510346 8.909826 8.451785 8.518494 33 Cd 10.098871 9.038370 10.475269 9.935173 10.989028 34 Cd 11.529707 10.016997 12.001636 9.052524 12.430231 35 Cd 11.458980 8.502715 12.295602 5.483924 11.947436 36 Cd 11.165662 2.770123 12.074980 6.762737 11.172194 37 Cd 13.471379 6.753140 14.472318 2.765495 13.679538 38 Te 7.543580 4.846962 8.443160 8.483844 7.406987 39 Te 11.410316 8.497977 12.385062 4.818770 11.626340 40 Cd 13.512306 9.502910 14.018590 9.498730 14.292617 41 Te 11.442017 11.351183 11.669974 11.324230 12.504228 21 22 23 24 25 21 Cd 0.000000 22 H 9.056421 0.000000 23 Cd 5.098805 6.516828 0.000000 24 H 8.865049 4.322906 8.404264 0.000000 25 H 6.964183 4.973583 7.605984 2.460762 0.000000 26 Te 9.919616 9.967014 8.420313 13.044168 11.711265 27 Te 8.998891 8.678140 5.433082 12.107867 11.285607 28 H 7.167558 2.479507 5.389506 5.002784 4.344795 29 Te 5.507950 12.549282 9.083916 12.898371 10.592555 30 Te 8.522379 12.080222 10.038594 13.567179 11.481431 31 H 11.190622 4.207144 8.948511 3.851770 6.068325 32 Cd 7.645575 5.640872 3.767253 9.073279 8.431067 33 Cd 8.766379 7.611323 7.659075 10.374025 9.029088 34 Cd 7.724039 9.530958 8.924555 10.893406 8.890885 35 Cd 3.795022 10.142557 7.742408 9.969751 7.605074 36 Cd 7.402238 8.924898 3.688951 11.701480 10.824696 37 Cd 3.723528 11.959017 7.392236 12.277588 10.174090 38 Te 7.749797 5.539132 2.782253 8.585874 8.430924 39 Te 2.786483 10.599889 7.781323 9.584748 7.346903 40 Cd 9.247238 11.084711 9.256027 13.410584 11.662155 41 Te 9.938116 9.275377 9.983300 11.328871 9.738825 26 27 28 29 30 26 Te 0.000000 27 Te 4.671739 0.000000 28 H 8.119664 7.440080 0.000000 29 Te 8.824917 10.164759 10.136582 0.000000 30 Te 5.460259 8.804245 9.661447 4.753999 0.000000 31 H 14.108260 12.234786 6.316961 15.609750 15.908663 32 Cd 5.699829 3.073307 4.486579 9.963999 9.041095 33 Cd 3.088785 5.770103 5.631401 8.466913 5.535766 34 Cd 5.397587 8.433529 7.151489 5.776460 3.048441 35 Cd 8.978184 9.931719 7.809951 3.068682 5.805405 36 Cd 6.733849 2.758197 7.681771 9.489741 9.491367 37 Cd 9.422059 9.412355 9.748028 2.763081 6.766008 38 Te 8.405730 4.796692 5.242374 11.348892 11.356223 39 Te 11.256062 11.273133 8.606076 4.830545 8.514516 40 Cd 2.759285 6.728251 8.868723 6.792004 2.769117 41 Te 4.774599 8.450220 7.254500 8.495536 4.857281 31 32 33 34 35 31 H 0.000000 32 Cd 9.259106 0.000000 33 Cd 11.786390 5.008638 0.000000 34 Cd 13.330804 7.680007 3.750510 0.000000 35 Cd 12.928445 8.807815 7.613547 5.086343 0.000000 36 Cd 11.923450 3.757714 7.405394 9.242950 9.235563 37 Cd 14.650865 9.172876 9.164883 7.374479 3.704856 38 Te 8.060588 2.789150 7.693693 9.985336 9.963285 39 Te 12.582993 9.892226 9.848788 7.765962 2.789033 40 Cd 15.157630 7.381665 3.792347 3.669308 7.400532 41 Te 13.299650 7.716744 2.786120 2.781188 7.731573 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.038052 0.000000 38 Te 4.044748 9.951559 0.000000 39 Te 9.967681 4.040766 10.307270 0.000000 40 Cd 8.069664 8.057383 9.968472 9.973548 0.000000 41 Te 9.980215 9.942720 10.303003 10.280526 4.041467 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 0.382530 0.046270 1.718519 2 6 0 4.613226 -0.957365 5.506132 3 52 0 -0.630223 0.036793 -1.585962 4 6 0 5.034096 -0.187171 6.615816 5 48 0 0.910008 2.347933 -2.516320 6 6 0 4.244875 0.859454 7.097274 7 48 0 0.345443 -2.591182 -2.369392 8 6 0 2.989137 1.089361 6.523916 9 48 0 -3.523588 0.303853 -1.174030 10 6 0 2.564136 0.339253 5.402979 11 52 0 2.145758 2.367278 1.412224 12 6 0 3.381486 -0.703966 4.897680 13 52 0 1.603036 -2.672497 1.633477 14 16 0 0.944721 0.716268 4.678850 15 52 0 -2.400695 0.262665 2.673870 16 6 0 6.338780 -0.490989 7.274580 17 52 0 3.654800 2.266167 -3.340019 18 8 0 6.492183 -1.362794 8.141188 19 52 0 0.005782 5.045359 -2.190477 20 8 0 7.352317 0.394948 6.939085 21 48 0 0.215123 4.411134 0.803922 22 1 0 5.247985 -1.752039 5.128777 23 48 0 4.153998 1.427543 -0.453561 24 1 0 4.568753 1.460585 7.940397 25 1 0 2.367037 1.882290 6.925529 26 52 0 -1.023252 -5.058753 -1.876834 27 52 0 3.051456 -3.159744 -3.147921 28 1 0 3.055971 -1.308437 4.058148 29 52 0 -4.812853 2.838458 -0.803452 30 52 0 -5.317291 -1.888082 -0.726834 31 1 0 8.171960 0.192212 7.446172 32 48 0 3.702370 -2.307917 -0.267658 33 48 0 -0.683291 -4.304094 1.098986 34 48 0 -3.684169 -2.176840 1.831001 35 48 0 -3.122819 2.877898 1.757609 36 48 0 3.634102 -0.495244 -3.558550 37 48 0 -2.580884 4.230858 -1.648527 38 52 0 5.964309 -0.676082 -0.257426 39 52 0 -2.000510 5.396532 2.176674 40 48 0 -3.432183 -3.779216 -1.460308 41 52 0 -3.076401 -4.824467 2.427407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0104321 0.0099934 0.0080095 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3958.1816086415 Hartrees. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 17 may be hypervalent but has no d functions. Warning! Te atom 19 may be hypervalent but has no d functions. Warning! Te atom 26 may be hypervalent but has no d functions. Warning! Te atom 27 may be hypervalent but has no d functions. Warning! Te atom 29 may be hypervalent but has no d functions. Warning! Te atom 30 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 16033 LenP2D= 42888. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7635 S= 0.5067 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) = -1160.78927855 A.U. after 19 cycles Convg = 0.3483D-08 -V/T = 2.1823 = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7618, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 16033 LenP2D= 42888. 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 -0.003588377 0.000526474 -0.002677298 2 6 -0.002175314 0.000473504 -0.003073436 3 52 0.000946986 0.001675844 0.003641349 4 6 0.005296456 0.017457353 0.005539461 5 48 -0.000409101 -0.000571967 -0.000261187 6 6 -0.003581237 -0.009658781 -0.000880306 7 48 -0.000416994 0.000728145 -0.000555022 8 6 0.007726107 -0.002354412 -0.002233345 9 48 0.000295171 -0.000365607 -0.000936631 10 6 -0.006742445 -0.006742367 0.009674809 11 52 0.001293526 -0.000282881 -0.001711050 12 6 0.001949535 -0.000347215 -0.002396652 13 52 0.000598330 -0.001816883 -0.001500704 14 16 0.002590732 0.004353589 -0.003553517 15 52 -0.000957025 -0.000881831 -0.000662899 16 6 0.000953949 -0.010736242 -0.009310093 17 52 0.000583080 0.000525770 0.001297480 18 8 -0.002373706 0.007264486 -0.001052235 19 52 0.000835732 0.000651247 0.001160614 20 8 -0.001905193 0.000429155 0.004248752 21 48 0.001616983 0.001078967 -0.000348630 22 1 -0.000773096 0.000938425 -0.000132099 23 48 0.001694774 -0.002710166 -0.000292043 24 1 0.000803230 0.000310788 -0.000758159 25 1 -0.001035981 -0.000629101 0.002964162 26 52 0.000281428 0.001312611 0.001058883 27 52 -0.000724673 0.000537199 0.001287164 28 1 0.000403062 -0.000749012 0.001126512 29 52 -0.000372357 -0.000047469 0.001663415 30 52 -0.000227115 -0.000029679 0.001846609 31 1 0.000250653 0.000702250 -0.000724541 32 48 -0.001674811 0.001684317 0.001274998 33 48 -0.000479293 0.002426542 0.000763370 34 48 0.001425762 -0.002953011 -0.000113387 35 48 -0.001772665 -0.000975173 0.000530725 36 48 0.001625548 0.002379186 -0.004471549 37 48 0.001912836 -0.004457316 -0.002508685 38 52 0.000870328 0.001673545 0.001149428 39 52 0.000830059 -0.000194858 0.002142176 40 48 -0.004297147 -0.001218741 -0.003074291 41 52 -0.001277739 0.000593313 0.001857852 ------------------------------------------------------------------- Cartesian Forces: Max 0.017457353 RMS 0.003255456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012566992 RMS 0.001405787 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -3.77D-03 DEPred=-5.62D-03 R= 6.71D-01 SS= 1.41D+00 RLast= 6.26D-01 DXNew= 5.0454D+00 1.8772D+00 Trust test= 6.71D-01 RLast= 6.26D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00230 0.00235 0.00240 0.00244 Eigenvalues --- 0.00245 0.00253 0.00283 0.00305 0.00407 Eigenvalues --- 0.00444 0.00462 0.00611 0.00639 0.00679 Eigenvalues --- 0.01273 0.01328 0.01356 0.01557 0.01723 Eigenvalues --- 0.01873 0.02089 0.02192 0.02325 0.02432 Eigenvalues --- 0.02708 0.02912 0.03124 0.03290 0.03363 Eigenvalues --- 0.03630 0.03655 0.04259 0.04413 0.04497 Eigenvalues --- 0.05154 0.05801 0.05853 0.06026 0.06188 Eigenvalues --- 0.06280 0.06423 0.06457 0.06601 0.06713 Eigenvalues --- 0.06783 0.06895 0.06967 0.07005 0.07017 Eigenvalues --- 0.07037 0.07120 0.07285 0.07363 0.07575 Eigenvalues --- 0.07639 0.07770 0.07804 0.07927 0.07995 Eigenvalues --- 0.08173 0.08183 0.08237 0.08323 0.08389 Eigenvalues --- 0.08627 0.08718 0.08887 0.08947 0.09261 Eigenvalues --- 0.09387 0.09957 0.10034 0.10200 0.10878 Eigenvalues --- 0.11046 0.11962 0.12689 0.13108 0.13585 Eigenvalues --- 0.14015 0.15232 0.15309 0.15387 0.15866 Eigenvalues --- 0.16004 0.16017 0.16077 0.16085 0.16186 Eigenvalues --- 0.16696 0.17329 0.18145 0.20730 0.21063 Eigenvalues --- 0.21949 0.22889 0.23716 0.24542 0.24966 Eigenvalues --- 0.25099 0.25356 0.27000 0.27796 0.28006 Eigenvalues --- 0.28261 0.28713 0.30891 0.31285 0.36554 Eigenvalues --- 0.37224 0.37233 0.37236 0.40497 0.54203 Eigenvalues --- 0.62371 0.83099 RFO step: Lambda=-9.49144804D-03 EMin= 1.90517540D-03 Quartic linear search produced a step of -0.06175. Iteration 1 RMS(Cart)= 0.09269684 RMS(Int)= 0.00224332 Iteration 2 RMS(Cart)= 0.00421790 RMS(Int)= 0.00045645 Iteration 3 RMS(Cart)= 0.00002342 RMS(Int)= 0.00045607 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00045607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.53128 0.00303 -0.00530 0.13339 0.12795 6.65923 R2 5.53850 0.00126 0.00299 0.02903 0.03188 5.57038 R3 5.63397 -0.00108 0.00104 -0.00484 -0.00393 5.63005 R4 5.83326 0.00020 0.00065 0.03853 0.03919 5.87245 R5 5.57577 0.00120 0.00315 0.03169 0.03462 5.61039 R6 2.67363 -0.00085 0.00160 -0.05315 -0.05142 2.62221 R7 2.63995 0.00368 -0.00042 0.04339 0.04309 2.68303 R8 2.05000 0.00110 -0.00015 0.01797 0.01782 2.06782 R9 5.53507 0.00140 -0.00014 0.03829 0.03822 5.57330 R10 5.50035 0.00192 -0.00017 0.04436 0.04432 5.54467 R11 5.54581 0.00158 -0.00046 0.04684 0.04652 5.59233 R12 2.63892 0.01257 0.00272 0.00749 0.01022 2.64915 R13 2.82100 0.00421 0.00077 -0.01061 -0.00984 2.81116 R14 5.41763 0.00179 0.00059 0.03682 0.03746 5.45509 R15 5.41132 0.00194 0.00066 0.03500 0.03570 5.44702 R16 2.64459 0.00444 -0.00044 0.03895 0.03841 2.68300 R17 2.05025 0.00077 -0.00009 0.01318 0.01309 2.06334 R18 5.41295 0.00141 0.00049 0.03110 0.03162 5.44457 R19 5.42844 0.00136 0.00062 0.02852 0.02915 5.45759 R20 2.67233 0.00369 0.00052 0.00906 0.00946 2.68179 R21 2.05019 0.00048 -0.00009 0.01385 0.01375 2.06394 R22 5.41918 0.00188 0.00070 0.03349 0.03424 5.45342 R23 5.41858 0.00182 0.00058 0.03716 0.03778 5.45636 R24 2.68028 0.00227 0.00144 -0.03253 -0.03110 2.64918 R25 3.42714 -0.00462 -0.00103 -0.03233 -0.03335 3.39378 R26 5.43595 0.00093 0.00053 0.02783 0.02841 5.46436 R27 5.47606 0.00013 0.00063 0.00227 0.00288 5.47895 R28 2.04942 0.00036 -0.00003 0.01091 0.01088 2.06030 R29 5.39630 0.00188 0.00083 0.03730 0.03816 5.43445 R30 5.40312 0.00192 0.00107 0.03501 0.03611 5.43924 R31 5.44717 0.00021 0.00082 0.00395 0.00473 5.45190 R32 5.41150 0.00097 0.00031 0.03236 0.03264 5.44414 R33 2.34096 0.00344 -0.00018 0.00417 0.00399 2.34495 R34 2.62168 -0.00182 0.00058 -0.02499 -0.02441 2.59727 R35 5.75797 -0.00023 0.00121 -0.00930 -0.00806 5.74991 R36 5.23477 0.00117 -0.00001 0.03006 0.02991 5.26468 R37 5.79764 -0.00055 0.00102 -0.01034 -0.00919 5.78845 R38 5.22603 0.00140 -0.00017 0.03966 0.03923 5.26526 R39 1.86122 0.00098 -0.00037 0.02621 0.02584 1.88705 R40 5.26569 0.00098 -0.00075 0.03544 0.03497 5.30066 R41 7.11908 0.00154 -0.00419 0.09867 0.09416 7.21324 R42 5.25770 0.00094 -0.00034 0.01983 0.01990 5.27760 R43 5.83696 -0.00073 0.00076 -0.00962 -0.00881 5.82815 R44 5.21429 0.00150 0.00002 0.03528 0.03516 5.24945 R45 5.80771 -0.00067 0.00109 -0.01234 -0.01124 5.79647 R46 5.21224 0.00139 -0.00006 0.03572 0.03554 5.24778 R47 5.79897 -0.00055 0.00105 -0.01096 -0.00985 5.78912 R48 5.22147 0.00135 -0.00020 0.03950 0.03904 5.26050 R49 5.76072 -0.00033 0.00116 -0.00975 -0.00854 5.75218 R50 5.23287 0.00138 -0.00002 0.03375 0.03358 5.26645 R51 5.27073 0.00112 -0.00021 0.01897 0.01899 5.28972 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3.09179 0.00024 -0.00240 0.02696 0.02482 3.11662 D95 0.06050 -0.00146 -0.00274 -0.04913 -0.05096 0.00954 D96 -3.11300 -0.00074 0.00151 -0.06487 -0.06247 3.10772 D97 -3.12976 -0.00015 0.00140 -0.00912 -0.00739 -3.13714 D98 -0.02008 0.00056 0.00565 -0.02486 -0.01890 -0.03897 D99 -1.13072 -0.00043 0.00170 -0.02653 -0.02479 -1.15551 D100 0.23519 0.00002 0.00328 -0.03254 -0.02965 0.20554 D101 1.87131 -0.00046 -0.00002 -0.00975 -0.00968 1.86163 D102 -3.04596 -0.00001 0.00156 -0.01576 -0.01455 -3.06050 D103 1.13513 0.00027 -0.00169 0.02322 0.02149 1.15663 D104 -0.21734 0.00006 -0.00298 0.02999 0.02700 -0.19033 D105 -1.86379 0.00023 0.00014 0.00508 0.00522 -1.85856 D106 3.06693 0.00002 -0.00115 0.01185 0.01073 3.07766 D107 -0.02080 0.00046 0.00029 0.01604 0.01657 -0.00423 D108 3.10824 0.00063 0.00069 0.01011 0.01075 3.11899 D109 -3.12938 -0.00029 -0.00407 0.03314 0.02963 -3.09975 D110 -0.00035 -0.00012 -0.00367 0.02722 0.02381 0.02346 D111 2.71115 -0.00053 -0.00691 0.03685 0.03023 2.74138 D112 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D130 -0.27436 -0.00034 0.00043 -0.00788 -0.00740 -0.28176 D131 -1.06911 0.00110 -0.00181 0.02774 0.02642 -1.04269 D132 -0.24454 0.00037 0.00056 -0.00094 -0.00026 -0.24480 D133 -2.22912 -0.00024 0.00080 -0.01025 -0.00925 -2.23837 D134 -3.02388 0.00121 -0.00145 0.02537 0.02457 -2.99930 D135 -1.72358 0.00000 -0.00017 0.00224 0.00218 -1.72141 D136 0.29749 -0.00005 0.00046 -0.00791 -0.00739 0.29010 D137 1.03437 -0.00131 0.00250 -0.04043 -0.03854 0.99583 D138 0.30407 -0.00010 -0.00156 0.01533 0.01360 0.31767 D139 2.32515 -0.00015 -0.00093 0.00519 0.00403 2.32918 D140 3.06202 -0.00142 0.00111 -0.02733 -0.02711 3.03491 D141 1.75965 -0.00024 0.00075 -0.00869 -0.00806 1.75160 D142 -0.98319 0.00082 -0.00115 0.03491 0.03413 -0.94906 D143 -0.29787 -0.00002 0.00169 -0.01846 -0.01656 -0.31443 D144 -3.04071 0.00104 -0.00020 0.02514 0.02562 -3.01509 D145 3.07098 0.00367 0.00677 0.08429 0.09059 -3.12162 D146 0.04542 -0.00319 -0.00634 -0.07372 -0.07959 -0.03417 D147 -0.45924 -0.00006 -0.00029 0.00217 0.00191 -0.45733 D148 1.49858 0.00029 -0.00005 0.00197 0.00184 1.50042 D149 2.38020 -0.00003 0.00085 -0.01498 -0.01404 2.36616 D150 -2.09706 -0.00081 -0.00103 -0.00514 -0.00604 -2.10310 D151 -0.13925 -0.00046 -0.00079 -0.00534 -0.00610 -0.14535 D152 0.74238 -0.00079 0.00011 -0.02228 -0.02199 0.72039 D153 -0.54474 0.00095 -0.00588 0.09132 0.08546 -0.45928 D154 0.90712 0.00082 -0.00603 0.09261 0.08655 0.99366 D155 0.46460 -0.00006 0.00050 -0.00639 -0.00586 0.45874 D156 -2.38655 0.00044 -0.00024 0.01466 0.01442 -2.37213 D157 2.09690 0.00071 0.00102 0.00252 0.00366 2.10056 D158 -0.75425 0.00121 0.00028 0.02358 0.02394 -0.73031 D159 0.57275 -0.00100 0.00554 -0.08749 -0.08190 0.49085 D160 -0.88285 -0.00069 0.00559 -0.08583 -0.08013 -0.96299 D161 -1.16287 0.00158 -0.00347 0.05753 0.05431 -1.10856 D162 1.61210 0.00094 -0.00217 0.02731 0.02540 1.63750 D163 -0.00817 -0.00010 0.00038 -0.00488 -0.00444 -0.01261 D164 2.12005 0.00057 0.00018 0.00685 0.00708 2.12713 D165 -2.10565 -0.00075 0.00064 -0.01505 -0.01429 -2.11994 D166 0.02257 -0.00008 0.00044 -0.00332 -0.00276 0.01980 D167 -0.49016 0.00015 -0.00050 0.00819 0.00766 -0.48250 D168 1.51957 0.00017 0.00006 0.00449 0.00467 1.52424 D169 2.38274 0.00020 0.00057 -0.00493 -0.00472 2.37802 D170 -2.12156 -0.00054 -0.00080 -0.00562 -0.00630 -2.12787 D171 -0.11184 -0.00052 -0.00024 -0.00932 -0.00929 -0.12113 D172 0.75134 -0.00049 0.00027 -0.01874 -0.01869 0.73265 D173 -0.57640 0.00112 -0.00629 0.09783 0.09170 -0.48470 D174 0.88819 0.00087 -0.00617 0.09564 0.08930 0.97749 D175 0.46638 -0.00016 0.00042 -0.00656 -0.00612 0.46026 D176 -1.52691 -0.00022 -0.00018 -0.00357 -0.00386 -1.53077 D177 -2.39061 -0.00022 -0.00059 0.00523 0.00499 -2.38562 D178 2.10572 0.00063 0.00080 0.00686 0.00762 2.11334 D179 0.11243 0.00057 0.00021 0.00984 0.00988 0.12231 D180 -0.75128 0.00056 -0.00021 0.01864 0.01873 -0.73255 D181 0.55594 -0.00108 0.00608 -0.09410 -0.08812 0.46783 D182 -0.89496 -0.00081 0.00619 -0.09308 -0.08667 -0.98163 D183 -0.42965 0.00017 -0.00087 0.01104 0.01008 -0.41957 D184 2.40009 -0.00033 -0.00004 -0.01250 -0.01261 2.38748 D185 -2.07032 -0.00063 -0.00124 0.00120 -0.00019 -2.07051 D186 0.75943 -0.00113 -0.00042 -0.02234 -0.02288 0.73654 D187 -0.55066 0.00104 -0.00577 0.09085 0.08505 -0.46561 D188 0.88007 0.00061 -0.00554 0.08494 0.07926 0.95934 D189 0.42385 -0.00006 0.00066 -0.00787 -0.00721 0.41664 D190 -1.51183 -0.00034 0.00025 -0.00434 -0.00398 -1.51582 D191 -2.40255 0.00002 -0.00072 0.01383 0.01308 -2.38948 D192 2.07952 0.00063 0.00133 -0.00072 0.00038 2.07990 D193 0.14384 0.00035 0.00092 0.00281 0.00360 0.14744 D194 -0.74688 0.00072 -0.00005 0.02097 0.02066 -0.72621 D195 0.52342 -0.00105 0.00627 -0.09807 -0.09187 0.43155 D196 -0.90023 -0.00082 0.00598 -0.09405 -0.08807 -0.98829 D197 -0.01042 0.00018 -0.00068 0.00942 0.00865 -0.00178 D198 2.07804 0.00082 -0.00095 0.01843 0.01735 2.09538 D199 -2.11482 -0.00051 -0.00025 -0.00413 -0.00443 -2.11925 D200 -0.02636 0.00013 -0.00051 0.00488 0.00427 -0.02209 D201 1.12640 -0.00172 0.00381 -0.06316 -0.05961 1.06680 D202 -1.62296 -0.00107 0.00236 -0.02934 -0.02721 -1.65017 Item Value Threshold Converged? Maximum Force 0.012567 0.000450 NO RMS Force 0.001406 0.000300 NO Maximum Displacement 0.533029 0.001800 NO RMS Displacement 0.090790 0.001200 NO Predicted change in Energy=-6.635086D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.347680 -0.583638 2.391839 2 6 0 0.639809 0.990834 -3.336135 3 52 0 0.666188 0.250918 5.800654 4 6 0 1.145215 0.315698 -4.438056 5 48 0 3.607648 0.450635 5.878521 6 6 0 1.484205 -1.035216 -4.278828 7 48 0 -0.853797 2.760612 5.790450 8 6 0 1.284328 -1.707531 -3.044395 9 48 0 -0.658885 -2.141000 6.932277 10 6 0 0.758048 -1.017025 -1.921810 11 52 0 3.245500 -0.520538 1.855474 12 6 0 0.438820 0.337409 -2.091759 13 52 0 -1.290807 1.804959 1.694599 14 16 0 0.478611 -1.934733 -0.403578 15 52 0 -1.092424 -3.096367 3.044982 16 6 0 1.285110 1.010041 -5.746215 17 52 0 5.115141 2.790021 5.111819 18 8 0 0.341235 1.330959 -6.485089 19 52 0 5.330177 -1.836179 6.212917 20 8 0 2.587264 1.335593 -6.041902 21 48 0 4.165922 -2.702129 3.515268 22 1 0 0.383207 2.050642 -3.427422 23 48 0 3.944538 2.248386 2.356011 24 1 0 1.933760 -1.584712 -5.108372 25 1 0 1.539284 -2.764979 -2.945994 26 52 0 -3.726156 2.925131 5.943682 27 52 0 0.233285 5.313786 4.990262 28 1 0 0.012196 0.898919 -1.260268 29 52 0 0.726752 -4.623157 7.429163 30 52 0 -3.505039 -2.384733 7.352964 31 1 0 2.656020 1.816453 -6.914381 32 48 0 0.532600 3.956816 2.255718 33 48 0 -3.658605 1.380452 3.275121 34 48 0 -3.550924 -2.274565 4.311382 35 48 0 0.941582 -4.644920 4.373313 36 48 0 2.861298 4.427500 5.130980 37 48 0 3.230374 -3.469825 7.040706 38 52 0 3.042015 4.632682 1.215736 39 52 0 3.537960 -5.432463 3.652775 40 48 0 -3.981017 0.318131 6.868494 41 52 0 -5.613117 -0.611867 3.434096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.947603 0.000000 3 Te 3.523911 9.166738 0.000000 4 C 6.934864 1.387615 10.250115 0.000000 5 Cd 4.884062 9.695863 2.949261 10.607240 0.000000 6 C 6.781844 2.388839 10.194079 1.401869 10.482771 7 Cd 4.917124 9.415813 2.934114 10.704952 5.024763 8 C 5.629662 2.789568 9.080337 2.460711 9.469632 9 Cd 4.904501 10.813661 2.959334 11.771772 5.101988 10 C 4.354744 2.458819 7.826402 2.873594 8.433232 11 Te 2.947716 6.002222 4.776237 6.687228 4.154423 12 C 4.578132 1.419799 7.896162 2.450423 8.577858 13 Te 2.979292 5.449620 4.806721 6.764729 6.582876 14 S 3.107565 4.145457 6.580635 4.667528 7.412531 15 Te 2.968890 7.773319 4.678757 8.523208 6.534589 16 C 8.345449 2.495049 11.588336 1.487603 11.867671 17 Te 6.442713 9.727980 5.168629 10.634035 2.886710 18 O 9.081056 3.181312 12.337405 2.422288 12.818084 19 Te 6.402716 11.007994 5.126279 11.644214 2.882438 20 O 8.934605 3.351510 12.046294 2.385794 11.996700 21 Cd 4.508777 8.544774 5.117775 9.027033 3.979517 22 H 6.387839 1.094244 9.406193 2.147572 9.977856 23 Cd 4.578103 6.700985 5.157812 7.598082 3.969065 24 H 7.731169 3.383573 11.134771 2.163951 11.298511 25 H 5.888178 3.881674 9.293104 3.445593 9.617191 26 Te 6.443848 10.436386 5.144371 11.760947 7.740288 27 Te 6.445501 9.390530 5.145559 10.710073 5.985446 28 H 3.955807 2.170615 7.120690 3.423773 8.005656 29 Te 6.468079 12.141502 5.139291 12.860726 6.037170 30 Te 6.534535 11.951194 5.172567 12.959373 7.797667 31 H 9.884058 4.189344 12.964661 3.266035 12.900751 32 Cd 4.546256 6.330669 5.130117 7.644584 5.905415 33 Cd 4.548423 7.895370 5.134004 9.148961 7.774361 34 Cd 4.662938 9.311798 5.136149 10.262351 7.818427 35 Cd 4.557737 9.554494 5.107090 10.113823 5.944597 36 Cd 6.239605 9.404133 4.765587 10.555488 4.114768 37 Cd 6.184817 11.588240 4.685798 12.265400 4.106460 38 Te 5.987708 6.305012 6.772436 7.362036 6.288960 39 Te 5.939609 9.924862 6.720214 10.209218 6.290440 40 Cd 6.292157 11.222255 4.768785 12.414360 7.654113 41 Te 6.051297 9.354344 6.765697 10.416632 9.598262 6 7 8 9 10 6 C 0.000000 7 Cd 11.012036 0.000000 8 C 1.419783 10.128691 0.000000 9 Cd 11.467540 5.036623 10.173395 0.000000 10 C 2.466408 8.737708 1.419143 9.036917 0.000000 11 Te 6.402868 6.561571 5.409609 6.606364 4.549922 12 C 2.785713 8.346976 2.409186 9.422351 1.401885 13 Te 7.172804 4.228505 6.436379 6.588110 5.023924 14 S 4.103403 7.885910 2.770328 7.426387 1.795912 15 Te 8.032780 6.472925 6.682689 4.026382 5.693587 16 C 2.525062 11.863139 3.832105 13.208041 4.360375 17 Te 10.770347 6.007465 10.071093 7.808228 9.107677 18 O 3.431144 12.416154 4.686173 13.895339 5.148813 19 Te 11.203113 7.716898 10.103626 6.039807 9.367452 20 O 3.153713 12.404682 4.465791 13.818593 5.084880 21 Cd 8.409408 7.759870 7.233394 5.938820 6.634380 22 H 3.385204 9.327562 3.883631 11.224045 3.437725 23 Cd 7.801049 5.922986 7.203498 7.835842 6.254309 24 H 1.091874 12.059712 2.167221 12.329173 3.443653 25 H 2.184390 10.610582 1.092191 10.139109 2.171318 26 Te 12.138036 2.881144 11.285036 6.004261 9.874950 27 Te 11.304452 2.888035 10.721907 7.755078 9.387826 28 H 3.875486 7.343601 3.405145 8.764089 2.159809 29 Te 12.268827 7.726808 10.886100 2.885825 10.022268 30 Te 12.728407 5.995424 11.467420 2.887382 10.298833 31 H 4.056021 13.214499 5.410803 14.777685 6.046210 32 Cd 8.278057 3.980871 7.793660 7.776452 6.499359 33 Cd 9.452306 4.012315 8.596774 5.896926 7.229303 34 Cd 10.033953 5.900436 8.820921 3.905230 7.681232 35 Cd 9.390630 7.750714 7.985494 3.921659 7.268003 36 Cd 10.967321 4.124966 10.342253 7.666913 9.154691 37 Cd 11.709324 7.553936 10.421230 4.111431 9.615368 38 Te 8.046246 6.293648 7.838143 9.605117 6.854188 39 Te 9.298603 9.538536 7.987870 6.261179 7.635443 40 Cd 12.488514 4.111860 11.405812 4.133758 10.075258 41 Te 10.490015 6.291037 9.526074 6.254593 8.333164 11 12 13 14 15 11 Te 0.000000 12 C 4.918758 0.000000 13 Te 5.100186 4.413822 0.000000 14 S 3.841736 2.830931 4.638803 0.000000 15 Te 5.183378 6.365660 5.087818 3.963598 0.000000 16 C 7.998218 3.810996 7.914099 6.153528 9.990015 17 Te 5.005910 8.931675 7.326931 8.616282 8.800866 18 O 9.023735 4.505331 8.354372 6.904230 10.605604 19 Te 5.006406 9.880157 8.804006 8.205206 7.271430 20 O 8.139229 4.606062 8.666786 6.850704 10.758895 21 Cd 2.891614 7.387072 7.307843 5.435302 5.294035 22 H 6.535494 2.173075 5.394236 5.003593 8.400071 23 Cd 2.899333 5.977002 5.295558 6.093149 7.376453 24 H 7.165772 3.876769 8.256398 4.937110 8.827234 25 H 5.568015 3.400815 7.101327 2.877188 6.551908 26 Te 8.785787 9.413376 5.023984 9.032500 7.183136 27 Te 7.275964 8.658036 5.049368 9.038513 8.733401 28 H 4.709242 1.090266 3.354096 2.996839 5.976426 29 Te 7.364888 10.739557 8.847398 8.284988 4.986134 30 Te 8.903223 10.590887 7.380613 8.731318 4.988572 31 H 9.095019 5.510102 9.470592 7.823238 11.720731 32 Cd 5.250402 5.657691 2.875789 6.464142 7.280868 33 Cd 7.300399 6.832294 2.878320 6.452894 5.165284 34 Cd 7.436362 7.983776 5.347729 6.211561 2.885022 35 Cd 5.353323 8.177623 7.332122 5.511637 2.880913 36 Cd 5.946397 8.646688 5.993865 8.762793 8.751679 37 Cd 5.965329 10.280550 8.766144 8.083691 5.898463 38 Te 5.196763 6.013778 5.196025 7.233544 8.954213 39 Te 5.238590 8.711817 8.918056 6.168284 5.221802 40 Cd 8.834946 9.991070 6.018063 8.823079 5.884047 41 Te 8.998638 8.249979 5.248739 7.320305 5.173085 16 17 18 19 20 16 C 0.000000 17 Te 11.650509 0.000000 18 O 1.240896 12.625660 0.000000 19 Te 12.941576 4.760293 14.005701 0.000000 20 O 1.374416 11.528704 2.289340 12.952386 0.000000 21 Cd 10.385295 5.797732 11.441205 3.063114 10.494516 22 H 2.696865 9.790634 3.141502 11.511560 3.493518 23 Cd 8.616968 3.042721 9.591169 5.786138 8.555719 24 H 2.749605 11.563380 3.596195 11.822456 3.134761 25 H 4.707081 10.419843 5.544116 9.955862 5.243815 26 Te 12.862117 8.881373 13.174195 10.235220 13.639653 27 Te 11.614667 5.496970 12.147355 8.865393 11.961432 28 H 4.664374 8.379725 5.252969 9.571320 5.448457 29 Te 14.339988 8.920944 15.139568 5.517066 14.847148 30 Te 14.354738 10.300889 14.835495 8.925338 15.178255 31 H 1.973400 12.313593 2.403794 13.885920 0.998585 32 Cd 8.560415 5.524346 9.128716 8.499116 8.941082 33 Cd 10.293786 9.074082 10.548122 9.988772 11.216943 34 Cd 11.633190 10.069331 12.029651 9.092964 12.565870 35 Cd 11.597475 8.558173 12.408724 5.525661 12.122355 36 Cd 11.509856 2.785950 12.283010 6.819064 11.596046 37 Cd 13.687900 6.816056 14.640416 2.786253 13.952070 38 Te 8.042326 4.782542 8.803311 8.488443 7.984416 39 Te 11.615602 8.498561 12.599175 4.764412 11.861584 40 Cd 13.687283 9.588339 14.072166 9.579623 14.520877 41 Te 11.597165 11.379065 11.731118 11.356781 12.682010 21 22 23 24 25 21 Cd 0.000000 22 H 9.224896 0.000000 23 Cd 5.089252 6.794872 0.000000 24 H 8.977658 4.294834 8.628608 0.000000 25 H 6.975033 4.975790 7.683120 2.494899 0.000000 26 Te 9.992404 10.269819 8.495229 13.210648 11.795276 27 Te 9.049648 9.029285 5.487198 12.347602 11.399834 28 H 7.281945 2.482070 5.510159 4.966763 4.312519 29 Te 5.553090 12.748452 9.127383 12.956805 10.571514 30 Te 8.583257 12.288520 10.096114 13.620039 11.474246 31 H 11.466253 4.168861 9.369472 3.918067 6.163174 32 Cd 7.689541 5.996157 3.817082 9.322103 8.558841 33 Cd 8.828838 7.855538 7.707520 10.504746 9.105214 34 Cd 7.769577 9.699169 8.970090 10.921970 8.878076 35 Cd 3.860965 10.295328 7.784916 10.012574 7.580480 36 Cd 7.425913 9.221531 3.690854 11.910136 10.895733 37 Cd 3.727374 12.172247 7.426596 12.362643 10.153362 38 Te 7.768556 5.940969 2.792784 8.937480 8.619952 39 Te 2.804990 10.773973 7.800150 9.702389 7.392830 40 Cd 9.313362 11.316092 9.322167 13.492617 11.674907 41 Te 10.000270 9.493434 10.034545 11.440085 9.823354 26 27 28 29 30 26 Te 0.000000 27 Te 4.721426 0.000000 28 H 8.365268 7.655654 0.000000 29 Te 8.888852 10.243758 10.320374 0.000000 30 Te 5.498147 8.878323 9.866158 4.787943 0.000000 31 H 14.397608 12.642052 6.308777 15.840704 16.098625 32 Cd 5.727343 3.067357 4.688679 10.020886 9.082934 33 Cd 3.084123 5.793068 5.854606 8.516499 5.552388 34 Cd 5.452701 8.506714 7.335537 5.790938 3.043923 35 Cd 9.031030 10.002906 7.958337 3.063470 5.810267 36 Cd 6.805303 2.777004 7.836856 9.578743 9.585091 37 Cd 9.512740 9.504666 9.917094 2.783738 6.829400 38 Te 8.430738 4.753936 5.408455 11.385854 11.391821 39 Te 11.307741 11.322173 8.755307 4.776920 8.519617 40 Cd 2.777891 6.800343 9.075232 6.847902 2.786887 41 Te 4.729588 8.468497 7.480887 8.499702 4.790049 31 32 33 34 35 31 H 0.000000 32 Cd 9.653019 0.000000 33 Cd 11.995438 5.024245 0.000000 34 Cd 13.464039 7.728586 3.800603 0.000000 35 Cd 13.118714 8.867995 7.659821 5.079865 0.000000 36 Cd 12.326817 3.729813 7.432217 9.311606 9.304202 37 Cd 14.933822 9.237375 9.228372 7.407014 3.705995 38 Te 8.612720 2.799200 7.727637 10.037924 10.022774 39 Te 12.844819 9.957033 9.917106 7.788348 2.807236 40 Cd 15.370845 7.408810 3.760958 3.666862 7.422249 41 Te 13.467232 7.747986 2.795483 2.790489 7.753175 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.133327 0.000000 38 Te 3.924779 9.980800 0.000000 39 Te 9.993089 3.927420 10.367847 0.000000 40 Cd 8.168423 8.147541 9.994598 9.997259 0.000000 41 Te 10.004516 9.969096 10.360392 10.345442 3.914554 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 0.408194 0.037836 1.724472 2 6 0 4.641788 -0.894525 5.796495 3 52 0 -0.639086 0.020561 -1.640176 4 6 0 5.000721 -0.158920 6.916998 5 48 0 0.916086 2.358142 -2.543113 6 6 0 4.148754 0.879430 7.318518 7 48 0 0.353141 -2.633039 -2.403664 8 6 0 2.937656 1.151041 6.629132 9 48 0 -3.546137 0.304269 -1.164543 10 6 0 2.568225 0.390671 5.489253 11 52 0 2.168428 2.382334 1.417983 12 6 0 3.438034 -0.633775 5.090226 13 52 0 1.617247 -2.683499 1.631152 14 16 0 0.999069 0.747108 4.691754 15 52 0 -2.389242 0.267567 2.691880 16 6 0 6.235949 -0.496471 7.674120 17 52 0 3.686152 2.274411 -3.351084 18 8 0 6.377398 -1.497583 8.393556 19 52 0 0.009106 5.073738 -2.209381 20 8 0 7.261580 0.389537 7.445887 21 48 0 0.243438 4.443283 0.778977 22 1 0 5.297198 -1.699583 5.450531 23 48 0 4.172624 1.455971 -0.461161 24 1 0 4.424596 1.513445 8.163576 25 1 0 2.279345 1.953800 6.968374 26 52 0 -1.036186 -5.102724 -1.882686 27 52 0 3.080645 -3.186279 -3.175280 28 1 0 3.180865 -1.255289 4.232167 29 52 0 -4.840501 2.856732 -0.793676 30 52 0 -5.345477 -1.903367 -0.689476 31 1 0 8.085573 0.134170 7.948874 32 48 0 3.719026 -2.330622 -0.299693 33 48 0 -0.677309 -4.332181 1.081986 34 48 0 -3.700282 -2.163415 1.858303 35 48 0 -3.150130 2.885635 1.761056 36 48 0 3.694675 -0.504295 -3.551683 37 48 0 -2.597103 4.277643 -1.628763 38 52 0 5.975177 -0.674899 -0.361997 39 52 0 -2.032651 5.441081 2.079664 40 48 0 -3.453866 -3.821578 -1.402932 41 52 0 -3.110237 -4.844266 2.360014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0102442 0.0098477 0.0079146 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3925.8954296421 Hartrees. Warning! Te atom 17 may be hypervalent but has no d functions. Warning! Te atom 19 may be hypervalent but has no d functions. Warning! Te atom 26 may be hypervalent but has no d functions. Warning! Te atom 27 may be hypervalent but has no d functions. Warning! Te atom 29 may be hypervalent but has no d functions. Warning! Te atom 30 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15920 LenP2D= 42419. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7618 S= 0.5059 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) = -1160.79260622 A.U. after 16 cycles Convg = 0.9468D-08 -V/T = 2.1823 = 0.0000 = 0.0000 = 0.5000 = 0.7618 S= 0.5059 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7618, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15920 LenP2D= 42419. 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 -0.003241802 0.000406282 -0.001848511 2 6 -0.014458920 0.015370729 0.024130244 3 52 0.000930554 0.001123211 0.002956776 4 6 0.005966745 -0.010203902 0.000135699 5 48 -0.000279221 -0.000408422 -0.000177155 6 6 0.007664780 -0.022851326 0.005376957 7 48 -0.000403840 0.000430805 -0.000594211 8 6 0.005846392 0.000588081 -0.015607981 9 48 0.000146140 -0.000123982 -0.000712017 10 6 0.000689191 -0.010415157 -0.006672564 11 52 0.000388175 -0.001071200 -0.001037762 12 6 -0.003963602 0.022536245 -0.004507144 13 52 0.000920865 -0.001378334 -0.001160947 14 16 0.001761502 0.002684023 0.002219849 15 52 0.000539326 -0.000530770 -0.000541908 16 6 -0.007627125 0.006307353 -0.002641961 17 52 -0.001346788 -0.000683191 0.001873078 18 8 -0.000115554 -0.000273472 -0.000716236 19 52 -0.001663291 0.001375519 0.001203306 20 8 0.009165215 0.003069421 -0.010989043 21 48 0.000525499 0.000355200 -0.000151174 22 1 -0.000360281 -0.004895847 0.002189421 23 48 0.001080775 -0.002025457 -0.000116848 24 1 -0.003011044 0.000499641 0.002120599 25 1 -0.000252665 0.004348242 -0.001608102 26 52 0.002098029 -0.000122450 0.001169536 27 52 -0.000143234 -0.001533432 0.001680408 28 1 0.001537141 -0.000471583 -0.002163653 29 52 0.000037529 0.002298443 0.000882800 30 52 0.001743880 0.001275837 0.001243158 31 1 -0.001690201 -0.005558747 0.009664226 32 48 -0.002054325 0.000477966 0.001039510 33 48 0.000598801 0.002197628 0.000452801 34 48 0.001422960 -0.002160574 -0.000044367 35 48 -0.000886512 -0.000216083 -0.000053339 36 48 0.001321838 0.002140090 -0.005486234 37 48 0.001675357 -0.004587312 -0.003996740 38 52 0.000338389 0.000689879 0.002049112 39 52 -0.000450310 0.002032291 0.002499039 40 48 -0.004283104 -0.001454647 -0.004228350 41 52 -0.000167263 0.000759004 0.002169730 ------------------------------------------------------------------- Cartesian Forces: Max 0.024130244 RMS 0.005345562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022165346 RMS 0.002584797 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -3.33D-03 DEPred=-6.64D-03 R= 5.02D-01 SS= 1.41D+00 RLast= 6.07D-01 DXNew= 5.0454D+00 1.8223D+00 Trust test= 5.02D-01 RLast= 6.07D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.00231 0.00235 0.00238 0.00243 Eigenvalues --- 0.00245 0.00251 0.00286 0.00307 0.00410 Eigenvalues --- 0.00440 0.00459 0.00625 0.00651 0.00676 Eigenvalues --- 0.01293 0.01329 0.01368 0.01553 0.01824 Eigenvalues --- 0.01907 0.02039 0.02177 0.02299 0.02427 Eigenvalues --- 0.02722 0.02946 0.03141 0.03323 0.03438 Eigenvalues --- 0.03654 0.04126 0.04338 0.04490 0.04977 Eigenvalues --- 0.05323 0.05773 0.05869 0.06082 0.06176 Eigenvalues --- 0.06242 0.06382 0.06484 0.06600 0.06697 Eigenvalues --- 0.06778 0.06905 0.06984 0.07009 0.07025 Eigenvalues --- 0.07036 0.07113 0.07266 0.07360 0.07577 Eigenvalues --- 0.07638 0.07778 0.07806 0.07916 0.07982 Eigenvalues --- 0.08164 0.08185 0.08226 0.08320 0.08387 Eigenvalues --- 0.08612 0.08708 0.08879 0.08943 0.09109 Eigenvalues --- 0.09385 0.09921 0.10023 0.10202 0.10903 Eigenvalues --- 0.11074 0.12028 0.12719 0.13029 0.13639 Eigenvalues --- 0.13867 0.15046 0.15294 0.15317 0.15904 Eigenvalues --- 0.16006 0.16030 0.16058 0.16092 0.16195 Eigenvalues --- 0.16687 0.17248 0.17747 0.19968 0.21477 Eigenvalues --- 0.22585 0.22821 0.23546 0.24633 0.25047 Eigenvalues --- 0.25137 0.25326 0.27390 0.27854 0.27997 Eigenvalues --- 0.28342 0.28765 0.29939 0.36300 0.37207 Eigenvalues --- 0.37229 0.37233 0.40076 0.45412 0.55737 Eigenvalues --- 0.60960 0.82405 RFO step: Lambda=-7.94665250D-03 EMin= 1.74128376D-03 Quartic linear search produced a step of -0.23448. Iteration 1 RMS(Cart)= 0.04167402 RMS(Int)= 0.00170879 Iteration 2 RMS(Cart)= 0.00356318 RMS(Int)= 0.00025337 Iteration 3 RMS(Cart)= 0.00003011 RMS(Int)= 0.00025284 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.65923 0.00195 -0.03000 0.07946 0.04939 6.70861 R2 5.57038 -0.00033 -0.00747 0.00840 0.00093 5.57131 R3 5.63005 -0.00184 0.00092 -0.01681 -0.01586 5.61419 R4 5.87245 -0.00111 -0.00919 -0.01373 -0.02292 5.84953 R5 5.61039 -0.00062 -0.00812 0.00164 -0.00650 5.60389 R6 2.62221 0.02217 0.01206 0.01524 0.02722 2.64943 R7 2.68303 -0.01663 -0.01010 -0.02184 -0.03187 2.65116 R8 2.06782 -0.00484 -0.00418 -0.00705 -0.01123 2.05660 R9 5.57330 -0.00048 -0.00896 0.00711 -0.00183 5.57147 R10 5.54467 0.00010 -0.01039 0.01593 0.00559 5.55026 R11 5.59233 -0.00045 -0.01091 0.01247 0.00164 5.59397 R12 2.64915 0.01134 -0.00240 0.01656 0.01399 2.66314 R13 2.81116 0.00575 0.00231 0.03065 0.03295 2.84412 R14 5.45509 -0.00011 -0.00878 0.01178 0.00301 5.45810 R15 5.44702 0.00003 -0.00837 0.01169 0.00335 5.45037 R16 2.68300 -0.01823 -0.00901 -0.02319 -0.03227 2.65073 R17 2.06334 -0.00310 -0.00307 -0.00498 -0.00805 2.05529 R18 5.44457 -0.00038 -0.00741 0.00741 0.00002 5.44460 R19 5.45759 -0.00023 -0.00684 0.00635 -0.00047 5.45712 R20 2.68179 0.00670 -0.00222 0.03079 0.02866 2.71045 R21 2.06394 -0.00441 -0.00322 -0.00896 -0.01218 2.05176 R22 5.45342 0.00007 -0.00803 0.01089 0.00289 5.45631 R23 5.45636 -0.00013 -0.00886 0.01160 0.00277 5.45913 R24 2.64918 0.01458 0.00729 0.02463 0.03209 2.68126 R25 3.39378 0.00000 0.00782 -0.00809 -0.00027 3.39351 R26 5.46436 -0.00046 -0.00666 0.00554 -0.00112 5.46324 R27 5.47895 -0.00046 -0.00068 -0.00436 -0.00505 5.47389 R28 2.06030 -0.00249 -0.00255 -0.00611 -0.00866 2.05165 R29 5.43445 -0.00013 -0.00895 0.01252 0.00354 5.43800 R30 5.43924 0.00007 -0.00847 0.01295 0.00444 5.44367 R31 5.45190 -0.00046 -0.00111 -0.00226 -0.00339 5.44852 R32 5.44414 -0.00073 -0.00765 0.00693 -0.00075 5.44339 R33 2.34495 0.00044 -0.00094 0.00923 0.00830 2.35325 R34 2.59727 0.00678 0.00572 0.00407 0.00980 2.60707 R35 5.74991 -0.00086 0.00189 -0.01974 -0.01786 5.73205 R36 5.26468 0.00023 -0.00701 0.01707 0.01007 5.27476 R37 5.78845 -0.00115 0.00216 -0.02314 -0.02095 5.76749 R38 5.26526 -0.00022 -0.00920 0.01758 0.00832 5.27358 R39 1.88705 -0.01124 -0.00606 -0.01138 -0.01744 1.86961 R40 5.30066 -0.00092 -0.00820 0.00115 -0.00699 5.29367 R41 7.21324 0.00072 -0.02208 0.06794 0.04560 7.25884 R42 5.27760 0.00024 -0.00467 0.00686 0.00234 5.27994 R43 5.82815 -0.00139 0.00207 -0.02467 -0.02260 5.80555 R44 5.24945 0.00040 -0.00824 0.02115 0.01292 5.26237 R45 5.79647 -0.00128 0.00264 -0.02553 -0.02291 5.77356 R46 5.24778 0.00028 -0.00833 0.02047 0.01216 5.25994 R47 5.78912 -0.00115 0.00231 -0.02301 -0.02067 5.76844 R48 5.26050 -0.00026 -0.00915 0.01727 0.00805 5.26855 R49 5.75218 -0.00097 0.00200 -0.02048 -0.01847 5.73371 R50 5.26645 0.00027 -0.00787 0.01887 0.01101 5.27746 R51 5.28972 0.00032 -0.00445 0.00528 0.00093 5.29065 R52 7.18210 0.00067 -0.02220 0.06774 0.04523 7.22733 R53 5.28270 0.00032 -0.00415 0.00420 0.00018 5.28288 R54 5.27326 0.00050 -0.00412 0.00818 0.00424 5.27750 R55 5.30491 -0.00080 -0.00807 0.00289 -0.00514 5.29977 A1 1.65298 0.00030 -0.00084 0.00648 0.00566 1.65864 A2 1.65713 0.00016 0.00093 0.00014 0.00108 1.65821 A3 2.89329 -0.00006 0.00150 -0.00733 -0.00592 2.88737 A4 1.60227 0.00010 0.00044 0.00349 0.00398 1.60625 A5 2.07248 0.00018 -0.00213 0.00707 0.00490 2.07738 A6 1.37373 -0.00050 0.00348 -0.02015 -0.01680 1.35693 A7 2.13531 -0.00051 0.00230 -0.01312 -0.01086 2.12444 A8 1.73273 -0.00010 -0.00249 0.00738 0.00486 1.73759 A9 2.05248 0.00020 -0.00026 0.00364 0.00338 2.05586 A10 1.42059 -0.00005 -0.00119 0.00094 -0.00019 1.42041 A11 2.12191 -0.00678 -0.00506 -0.00979 -0.01539 2.10652 A12 2.08334 0.00560 0.00193 0.00546 0.00750 2.09084 A13 2.07792 0.00118 0.00313 0.00449 0.00772 2.08564 A14 1.70290 -0.00021 0.00372 -0.01113 -0.00743 1.69547 A15 1.72378 -0.00019 0.00219 -0.00718 -0.00499 1.71879 A16 1.70925 -0.00016 0.00389 -0.01304 -0.00920 1.70005 A17 2.04748 0.00023 -0.00216 0.00741 0.00527 2.05275 A18 2.08428 -0.00027 0.00000 -0.00192 -0.00192 2.08235 A19 2.04960 0.00031 -0.00271 0.00936 0.00664 2.05624 A20 2.05639 0.00887 0.01171 0.01463 0.02460 2.08099 A21 2.10073 -0.00332 -0.00275 -0.00901 -0.01228 2.08846 A22 2.12578 -0.00556 -0.00889 -0.00754 -0.01684 2.10894 A23 2.17572 -0.00024 0.00100 -0.00138 -0.00042 2.17530 A24 2.14761 0.00016 -0.00119 0.00629 0.00507 2.15268 A25 1.94086 0.00003 0.00005 -0.00547 -0.00535 1.93551 A26 2.11886 -0.00573 -0.00871 -0.00157 -0.01142 2.10744 A27 2.09236 0.00353 0.00442 -0.00929 -0.00491 2.08745 A28 2.07169 0.00221 0.00403 0.00895 0.01275 2.08444 A29 2.17137 -0.00009 0.00177 -0.00373 -0.00201 2.16936 A30 2.16777 -0.00010 0.00150 -0.00300 -0.00156 2.16622 A31 1.91720 0.00015 -0.00331 0.00624 0.00303 1.92023 A32 2.10548 -0.00063 -0.00062 -0.00468 -0.00589 2.09959 A33 2.09895 -0.00112 -0.00566 0.01421 0.00851 2.10746 A34 2.07875 0.00175 0.00605 -0.00929 -0.00322 2.07553 A35 2.14844 0.00017 -0.00118 0.00625 0.00506 2.15349 A36 2.17160 -0.00029 0.00107 -0.00174 -0.00069 2.17091 A37 1.95585 0.00011 -0.00034 -0.00367 -0.00395 1.95190 A38 2.04727 0.00905 0.01087 0.00091 0.01095 2.05822 A39 2.06893 0.00041 -0.00085 0.00849 0.00712 2.07606 A40 2.16609 -0.00942 -0.00992 -0.00695 -0.01737 2.14873 A41 1.76433 0.00016 -0.00270 0.00909 0.00629 1.77062 A42 1.79882 -0.00035 0.00033 -0.00394 -0.00365 1.79517 A43 2.14680 -0.00083 0.00414 -0.01888 -0.01470 2.13210 A44 2.11608 -0.00476 -0.00876 0.00354 -0.00545 2.11063 A45 2.07921 0.00158 0.00375 0.00387 0.00767 2.08688 A46 2.08775 0.00318 0.00503 -0.00768 -0.00256 2.08519 A47 1.77781 0.00006 -0.00048 0.00152 0.00101 1.77882 A48 1.77794 0.00006 -0.00175 0.00422 0.00241 1.78035 A49 2.12329 -0.00100 0.00317 -0.01612 -0.01293 2.11035 A50 2.14701 -0.00226 -0.01222 0.01105 -0.00117 2.14583 A51 1.84298 -0.00023 -0.00136 0.00070 -0.00072 1.84226 A52 1.78636 0.00028 -0.00303 0.01084 0.00773 1.79409 A53 2.15600 -0.00078 0.00416 -0.01853 -0.01431 2.14169 A54 2.18070 0.00167 -0.00359 0.02044 0.01685 2.19756 A55 1.97017 -0.00262 0.00331 -0.02044 -0.01712 1.95305 A56 2.13092 0.00111 -0.00088 0.00215 0.00130 2.13221 A57 1.46599 0.00004 -0.00067 0.00314 0.00247 1.46846 A58 1.62284 0.00078 -0.00190 0.00412 0.00207 1.62491 A59 1.36905 0.00039 0.00047 -0.00841 -0.00786 1.36119 A60 1.46558 0.00000 -0.00005 0.00252 0.00250 1.46808 A61 1.62008 0.00081 -0.00213 0.00557 0.00334 1.62342 A62 1.37907 0.00048 0.00053 -0.00936 -0.00891 1.37016 A63 1.94686 -0.00177 -0.00383 -0.00354 -0.00738 1.93948 A64 1.99678 0.00074 -0.00363 0.01354 0.00990 2.00668 A65 2.33402 0.00052 -0.00339 0.01406 0.01052 2.34454 A66 1.89346 -0.00140 0.00905 -0.03473 -0.02554 1.86792 A67 2.00327 0.00064 -0.00308 0.01221 0.00916 2.01243 A68 1.77971 0.00008 -0.00017 -0.00012 -0.00026 1.77944 A69 2.30088 0.00190 -0.00505 0.02209 0.01681 2.31769 A70 1.86295 -0.00033 0.00294 -0.00977 -0.00684 1.85611 A71 1.92000 -0.00274 0.00989 -0.04149 -0.03149 1.88851 A72 1.47419 -0.00011 -0.00022 0.00102 0.00080 1.47500 A73 1.62641 0.00056 -0.00280 0.00672 0.00373 1.63014 A74 1.38984 0.00008 0.00412 -0.02048 -0.01625 1.37359 A75 1.46323 -0.00006 -0.00047 0.00170 0.00122 1.46445 A76 1.63086 0.00063 -0.00279 0.00663 0.00367 1.63453 A77 1.38130 0.00010 0.00367 -0.01898 -0.01522 1.36608 A78 1.43844 -0.00010 0.00085 -0.00044 0.00044 1.43888 A79 1.62227 0.00081 -0.00205 0.00516 0.00299 1.62526 A80 1.37013 0.00043 0.00077 -0.00962 -0.00893 1.36120 A81 1.43661 -0.00008 0.00046 -0.00106 -0.00059 1.43602 A82 1.63199 0.00075 -0.00147 0.00292 0.00126 1.63325 A83 1.35781 0.00029 0.00102 -0.01026 -0.00912 1.34869 A84 1.81005 -0.00045 0.00256 -0.01068 -0.00811 1.80194 A85 2.02985 0.00072 -0.00267 0.01182 0.00921 2.03906 A86 2.31392 0.00148 -0.00258 0.01255 0.00972 2.32364 A87 1.83569 0.00022 -0.00190 0.00705 0.00513 1.84081 A88 1.88797 -0.00238 0.00632 -0.02913 -0.02270 1.86527 A89 2.00344 0.00076 -0.00302 0.01275 0.00976 2.01320 A90 1.84237 -0.00042 0.00278 -0.01162 -0.00881 1.83356 A91 2.36242 0.00157 -0.00239 0.01318 0.01049 2.37292 A92 1.81972 0.00019 -0.00189 0.00706 0.00516 1.82489 A93 1.86756 -0.00249 0.00659 -0.03108 -0.02434 1.84323 A94 1.99925 0.00065 -0.00302 0.01230 0.00931 2.00856 A95 1.75016 0.00002 0.00058 -0.00222 -0.00161 1.74854 A96 2.29358 0.00191 -0.00490 0.02236 0.01717 2.31075 A97 1.88355 -0.00024 0.00270 -0.00891 -0.00623 1.87732 A98 1.92500 -0.00280 0.01017 -0.04365 -0.03333 1.89167 A99 1.98953 0.00073 -0.00318 0.01183 0.00864 1.99817 A100 2.32601 0.00051 -0.00329 0.01439 0.01092 2.33693 A101 1.89957 -0.00141 0.00891 -0.03504 -0.02598 1.87359 A102 2.83324 -0.00123 -0.00001 0.00455 0.00401 2.83725 A103 2.86567 -0.00164 0.00151 -0.00187 -0.00076 2.86491 A104 1.51734 0.00036 -0.00469 0.01560 0.01076 1.52810 A105 2.83178 -0.00111 -0.00106 0.00761 0.00597 2.83775 D1 -0.00427 0.00009 -0.00055 0.00312 0.00256 -0.00171 D2 2.07728 0.00023 -0.00128 0.00632 0.00504 2.08231 D3 -2.12055 0.00046 -0.00252 0.01095 0.00843 -2.11212 D4 -2.08883 -0.00017 0.00160 -0.00501 -0.00341 -2.09225 D5 -0.00729 -0.00003 0.00087 -0.00182 -0.00094 -0.00823 D6 2.07807 0.00021 -0.00036 0.00282 0.00246 2.08052 D7 1.07213 -0.00074 0.00865 -0.04488 -0.03619 1.03594 D8 -3.12951 -0.00060 0.00792 -0.04168 -0.03372 3.11996 D9 -1.04415 -0.00036 0.00669 -0.03705 -0.03032 -1.07447 D10 2.13658 -0.00039 0.00173 -0.00909 -0.00738 2.12920 D11 -2.06506 -0.00025 0.00100 -0.00590 -0.00490 -2.06996 D12 0.02029 -0.00002 -0.00023 -0.00126 -0.00150 0.01879 D13 1.12564 -0.00064 0.00292 -0.01349 -0.01057 1.11507 D14 -1.10789 0.00037 -0.00060 0.00515 0.00455 -1.10334 D15 2.84078 -0.00025 0.00319 -0.00850 -0.00527 2.83551 D16 0.60726 0.00076 -0.00034 0.01014 0.00984 0.61710 D17 -1.79352 -0.00067 0.00249 -0.01189 -0.00950 -1.80303 D18 2.25614 0.00034 -0.00104 0.00675 0.00561 2.26175 D19 -0.53482 -0.00088 0.00262 -0.01999 -0.01733 -0.55215 D20 -2.76834 0.00013 -0.00091 -0.00134 -0.00222 -2.77056 D21 1.10146 -0.00047 0.00051 -0.00595 -0.00546 1.09600 D22 -1.10301 0.00059 -0.00206 0.00945 0.00738 -1.09563 D23 -0.61126 -0.00094 0.00131 -0.01468 -0.01344 -0.62470 D24 -2.81573 0.00012 -0.00126 0.00072 -0.00059 -2.81632 D25 -2.04495 -0.00033 -0.00116 0.00383 0.00278 -2.04217 D26 2.03376 0.00073 -0.00373 0.01923 0.01563 2.04938 D27 2.75323 -0.00024 0.00148 -0.00144 0.00008 2.75332 D28 0.54876 0.00081 -0.00109 0.01396 0.01293 0.56169 D29 -2.41877 -0.00022 -0.00248 -0.01426 -0.01677 -2.43554 D30 -1.31124 -0.00096 0.00619 -0.05907 -0.05286 -1.36410 D31 0.74238 -0.00079 0.00461 -0.05448 -0.04987 0.69251 D32 2.77998 -0.00059 0.00446 -0.05132 -0.04686 2.73311 D33 1.11528 -0.00038 0.00082 -0.00577 -0.00494 1.11034 D34 -1.16071 0.00049 -0.00164 0.00943 0.00783 -1.15289 D35 2.80350 -0.00001 0.00036 0.00278 0.00309 2.80659 D36 0.52751 0.00085 -0.00210 0.01798 0.01586 0.54337 D37 -0.56956 -0.00064 -0.00045 -0.00811 -0.00860 -0.57816 D38 -2.84555 0.00023 -0.00291 0.00709 0.00416 -2.84139 D39 -2.24543 -0.00047 0.00295 -0.01660 -0.01370 -2.25913 D40 1.76176 0.00040 0.00049 -0.00139 -0.00093 1.76083 D41 -0.02530 0.00073 -0.00124 0.08672 0.08594 0.06064 D42 3.09127 0.00042 0.00603 0.00152 0.00672 3.09799 D43 3.12320 0.00051 -0.00162 0.05857 0.05785 -3.10213 D44 -0.04341 0.00020 0.00565 -0.02664 -0.02137 -0.06478 D45 0.01261 -0.00071 -0.00156 -0.05088 -0.05164 -0.03903 D46 -3.11069 -0.00080 -0.00292 -0.03394 -0.03623 3.13626 D47 -3.13587 -0.00046 -0.00118 -0.02281 -0.02364 3.12368 D48 0.02401 -0.00056 -0.00255 -0.00586 -0.00823 0.01578 D49 1.45685 -0.00016 0.00061 -0.00460 -0.00397 1.45288 D50 -1.45804 0.00012 0.00143 -0.00068 0.00079 -1.45726 D51 -0.35799 0.00011 -0.00342 0.00802 0.00464 -0.35336 D52 3.01030 0.00040 -0.00260 0.01195 0.00940 3.01970 D53 -3.01855 -0.00055 0.00753 -0.02733 -0.01983 -3.03838 D54 0.34974 -0.00027 0.00834 -0.02341 -0.01507 0.33467 D55 1.43393 -0.00002 -0.00113 0.00115 0.00001 1.43394 D56 -1.43545 0.00014 -0.00046 0.00270 0.00223 -1.43322 D57 -3.04677 -0.00031 0.00380 -0.01375 -0.00999 -3.05676 D58 0.36704 -0.00015 0.00446 -0.01220 -0.00777 0.35927 D59 -0.37653 0.00018 -0.00609 0.01775 0.01172 -0.36481 D60 3.03728 0.00034 -0.00543 0.01930 0.01393 3.05121 D61 1.48741 -0.00011 -0.00248 0.00474 0.00225 1.48967 D62 -1.51426 0.00001 0.00165 -0.00309 -0.00145 -1.51571 D63 -0.31676 0.00031 -0.00931 0.02641 0.01712 -0.29965 D64 2.96475 0.00043 -0.00518 0.01858 0.01342 2.97816 D65 -2.97675 -0.00033 0.00149 -0.00846 -0.00702 -2.98377 D66 0.30476 -0.00021 0.00562 -0.01629 -0.01072 0.29404 D67 0.03068 -0.00060 0.00907 -0.11661 -0.10836 -0.07767 D68 -3.08536 -0.00101 -0.01015 -0.02761 -0.03915 -3.12451 D69 -3.08551 -0.00032 0.00171 -0.03010 -0.02826 -3.11377 D70 0.08163 -0.00073 -0.01751 0.05890 0.04095 0.12258 D71 -1.25514 0.00029 -0.04952 0.18902 0.13884 -1.11630 D72 1.83048 0.00365 -0.00850 0.23214 0.22337 2.05386 D73 1.86042 0.00018 -0.04202 0.10068 0.05893 1.91935 D74 -1.33714 0.00354 -0.00101 0.14380 0.14346 -1.19368 D75 -1.11487 -0.00025 0.00367 -0.00987 -0.00623 -1.12110 D76 0.24717 0.00006 0.00433 -0.01861 -0.01421 0.23297 D77 1.82325 -0.00048 0.00277 -0.01210 -0.00936 1.81389 D78 -3.09790 -0.00018 0.00343 -0.02084 -0.01733 -3.11523 D79 1.11862 0.00021 -0.00467 0.01146 0.00675 1.12537 D80 -0.25382 -0.00018 -0.00545 0.02136 0.01594 -0.23788 D81 -1.82334 0.00049 -0.00409 0.01467 0.01056 -1.81279 D82 3.08740 0.00010 -0.00487 0.02457 0.01975 3.10715 D83 -0.02343 0.00045 -0.01426 0.11125 0.09595 0.07252 D84 3.12332 0.00038 -0.00425 0.05784 0.05301 -3.10686 D85 3.09292 0.00088 0.00472 0.02302 0.02661 3.11952 D86 -0.04352 0.00081 0.01473 -0.03039 -0.01634 -0.05986 D87 -1.08663 -0.00008 0.00233 -0.00653 -0.00421 -1.09084 D88 0.29659 -0.00007 0.00677 -0.02782 -0.02093 0.27565 D89 1.81630 -0.00024 0.00229 -0.00892 -0.00667 1.80963 D90 -3.08367 -0.00023 0.00673 -0.03021 -0.02339 -3.10707 D91 1.11018 0.00006 -0.00181 0.00494 0.00315 1.11333 D92 -0.26305 0.00004 -0.00581 0.02476 0.01887 -0.24418 D93 -1.79335 0.00022 -0.00182 0.00745 0.00568 -1.78766 D94 3.11662 0.00020 -0.00582 0.02727 0.02140 3.13801 D95 0.00954 -0.00013 0.01195 -0.06949 -0.05828 -0.04873 D96 3.10772 0.00048 0.01465 -0.00977 0.00524 3.11295 D97 -3.13714 -0.00006 0.00173 -0.01662 -0.01608 3.12996 D98 -0.03897 0.00055 0.00443 0.04310 0.04743 0.00846 D99 -1.15551 -0.00022 0.00581 -0.01547 -0.00965 -1.16516 D100 0.20554 0.00009 0.00695 -0.02601 -0.01910 0.18644 D101 1.86163 -0.00036 0.00227 -0.00848 -0.00623 1.85540 D102 -3.06050 -0.00005 0.00341 -0.01901 -0.01567 -3.07618 D103 1.15663 0.00025 -0.00504 0.01505 0.01006 1.16668 D104 -0.19033 0.00008 -0.00633 0.02599 0.01955 -0.17079 D105 -1.85856 0.00036 -0.00123 0.00727 0.00611 -1.85245 D106 3.07766 0.00018 -0.00252 0.01822 0.01560 3.09326 D107 -0.00423 0.00029 -0.00389 0.04003 0.03640 0.03216 D108 3.11899 0.00036 -0.00252 0.02312 0.02111 3.14009 D109 -3.09975 -0.00066 -0.00695 -0.02376 -0.03067 -3.13042 D110 0.02346 -0.00059 -0.00558 -0.04067 -0.04596 -0.02249 D111 2.74138 -0.00073 -0.00709 -0.03822 -0.04538 2.69600 D112 -0.44681 0.00044 -0.00378 0.02613 0.02242 -0.42439 D113 -1.72809 0.00049 -0.00294 0.01382 0.01086 -1.71723 D114 1.00060 -0.00029 0.00609 -0.01801 -0.01202 0.98857 D115 0.25636 -0.00026 -0.00264 0.00653 0.00382 0.26018 D116 2.98505 -0.00104 0.00639 -0.02530 -0.01906 2.96599 D117 1.70972 -0.00025 0.00070 -0.00573 -0.00501 1.70472 D118 -0.29687 -0.00020 -0.00131 0.00049 -0.00082 -0.29769 D119 -1.02644 0.00107 -0.00744 0.02761 0.02042 -1.00602 D120 -0.25752 0.00026 0.00180 -0.00453 -0.00269 -0.26021 D121 -2.26411 0.00032 -0.00021 0.00169 0.00150 -2.26261 D122 -2.99368 0.00158 -0.00634 0.02881 0.02274 -2.97094 D123 0.31059 0.00044 -0.00075 0.00710 0.00635 0.31694 D124 -1.69494 0.00011 0.00123 -0.00037 0.00087 -1.69407 D125 1.06116 -0.00105 0.00643 -0.02365 -0.01745 1.04372 D126 2.26726 0.00008 -0.00183 0.00590 0.00402 2.27128 D127 0.26174 -0.00025 0.00015 -0.00158 -0.00146 0.26027 D128 3.01784 -0.00141 0.00535 -0.02486 -0.01977 2.99806 D129 1.71181 -0.00009 -0.00037 -0.00176 -0.00212 1.70969 D130 -0.28176 -0.00044 0.00174 -0.00954 -0.00779 -0.28955 D131 -1.04269 0.00109 -0.00619 0.02418 0.01827 -1.02442 D132 -0.24480 0.00027 0.00006 0.00084 0.00095 -0.24385 D133 -2.23837 -0.00009 0.00217 -0.00694 -0.00472 -2.24309 D134 -2.99930 0.00144 -0.00576 0.02678 0.02134 -2.97797 D135 -1.72141 0.00012 -0.00051 0.00494 0.00444 -1.71697 D136 0.29010 0.00012 0.00173 -0.00172 0.00001 0.29011 D137 0.99583 -0.00135 0.00904 -0.03356 -0.02480 0.97103 D138 0.31767 -0.00020 -0.00319 0.00833 0.00510 0.32277 D139 2.32918 -0.00020 -0.00095 0.00167 0.00067 2.32985 D140 3.03491 -0.00167 0.00636 -0.03017 -0.02414 3.01076 D141 1.75160 -0.00033 0.00189 -0.01045 -0.00857 1.74303 D142 -0.94906 0.00051 -0.00800 0.02537 0.01746 -0.93160 D143 -0.31443 0.00020 0.00388 -0.00959 -0.00562 -0.32005 D144 -3.01509 0.00104 -0.00601 0.02623 0.02041 -2.99468 D145 -3.12162 -0.00173 -0.02124 -0.00983 -0.03066 3.13091 D146 -0.03417 0.00155 0.01866 0.03258 0.05083 0.01665 D147 -0.45733 -0.00009 -0.00045 -0.00129 -0.00171 -0.45904 D148 1.50042 0.00013 -0.00043 -0.00123 -0.00162 1.49880 D149 2.36616 -0.00021 0.00329 -0.01537 -0.01210 2.35406 D150 -2.10310 -0.00083 0.00142 -0.00587 -0.00425 -2.10734 D151 -0.14535 -0.00061 0.00143 -0.00582 -0.00416 -0.14951 D152 0.72039 -0.00096 0.00516 -0.01996 -0.01464 0.70575 D153 -0.45928 0.00112 -0.02004 0.10360 0.08359 -0.37569 D154 0.99366 0.00103 -0.02029 0.10529 0.08507 1.07873 D155 0.45874 0.00009 0.00137 -0.00117 0.00020 0.45894 D156 -2.37213 0.00035 -0.00338 0.01411 0.01076 -2.36137 D157 2.10056 0.00087 -0.00086 0.00514 0.00417 2.10474 D158 -0.73031 0.00113 -0.00561 0.02043 0.01474 -0.71557 D159 0.49085 -0.00113 0.01920 -0.09960 -0.08039 0.41047 D160 -0.96299 -0.00100 0.01879 -0.10038 -0.08159 -1.04458 D161 -1.10856 0.00145 -0.01273 0.05056 0.03788 -1.07068 D162 1.63750 0.00104 -0.00596 0.02764 0.02168 1.65919 D163 -0.01261 -0.00009 0.00104 -0.00401 -0.00296 -0.01557 D164 2.12713 0.00062 -0.00166 0.00757 0.00596 2.13309 D165 -2.11994 -0.00071 0.00335 -0.01357 -0.01024 -2.13018 D166 0.01980 0.00000 0.00065 -0.00199 -0.00132 0.01848 D167 -0.48250 0.00000 -0.00180 0.00353 0.00175 -0.48075 D168 1.52424 -0.00001 -0.00110 0.00025 -0.00077 1.52347 D169 2.37802 -0.00015 0.00111 -0.00824 -0.00727 2.37074 D170 -2.12787 -0.00058 0.00148 -0.00542 -0.00372 -2.13159 D171 -0.12113 -0.00060 0.00218 -0.00870 -0.00624 -0.12737 D172 0.73265 -0.00073 0.00438 -0.01719 -0.01275 0.71990 D173 -0.48470 0.00124 -0.02150 0.11065 0.08918 -0.39552 D174 0.97749 0.00103 -0.02094 0.10886 0.08798 1.06547 D175 0.46026 -0.00006 0.00143 -0.00247 -0.00105 0.45921 D176 -1.53077 -0.00002 0.00091 -0.00013 0.00072 -1.53006 D177 -2.38562 0.00016 -0.00117 0.00858 0.00755 -2.37807 D178 2.11334 0.00059 -0.00179 0.00635 0.00437 2.11771 D179 0.12231 0.00062 -0.00232 0.00869 0.00613 0.12844 D180 -0.73255 0.00081 -0.00439 0.01740 0.01296 -0.71958 D181 0.46783 -0.00118 0.02066 -0.10638 -0.08575 0.38207 D182 -0.98163 -0.00100 0.02032 -0.10519 -0.08491 -1.06654 D183 -0.41957 0.00002 -0.00236 0.00433 0.00194 -0.41763 D184 2.38748 -0.00027 0.00296 -0.01318 -0.01028 2.37720 D185 -2.07051 -0.00077 0.00004 -0.00253 -0.00239 -2.07289 D186 0.73654 -0.00106 0.00537 -0.02005 -0.01461 0.72194 D187 -0.46561 0.00116 -0.01994 0.10182 0.08186 -0.38375 D188 0.95934 0.00092 -0.01859 0.09948 0.08091 1.04025 D189 0.41664 0.00000 0.00169 -0.00271 -0.00103 0.41560 D190 -1.51582 -0.00021 0.00093 -0.00096 -0.00004 -1.51586 D191 -2.38948 0.00019 -0.00307 0.01449 0.01148 -2.37799 D192 2.07990 0.00075 -0.00009 0.00215 0.00184 2.08174 D193 0.14744 0.00054 -0.00085 0.00391 0.00283 0.15027 D194 -0.72621 0.00094 -0.00485 0.01936 0.01435 -0.71186 D195 0.43155 -0.00123 0.02154 -0.11045 -0.08894 0.34261 D196 -0.98829 -0.00101 0.02065 -0.10772 -0.08716 -1.07545 D197 -0.00178 0.00017 -0.00203 0.00685 0.00481 0.00304 D198 2.09538 0.00081 -0.00407 0.01607 0.01202 2.10740 D199 -2.11925 -0.00059 0.00104 -0.00562 -0.00463 -2.12388 D200 -0.02209 0.00005 -0.00100 0.00360 0.00258 -0.01951 D201 1.06680 -0.00159 0.01398 -0.05495 -0.04104 1.02575 D202 -1.65017 -0.00115 0.00638 -0.02842 -0.02205 -1.67222 Item Value Threshold Converged? Maximum Force 0.022165 0.000450 NO RMS Force 0.002585 0.000300 NO Maximum Displacement 0.272814 0.001800 NO RMS Displacement 0.042370 0.001200 NO Predicted change in Energy=-5.971792D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.352520 -0.591590 2.377583 2 6 0 0.548927 1.000685 -3.289012 3 52 0 0.665957 0.264933 5.808465 4 6 0 1.147377 0.354249 -4.379713 5 48 0 3.607848 0.447961 5.873380 6 6 0 1.500569 -1.005204 -4.264857 7 48 0 -0.853834 2.777899 5.768062 8 6 0 1.345437 -1.686151 -3.048371 9 48 0 -0.661656 -2.134403 6.923552 10 6 0 0.740752 -1.031377 -1.924599 11 52 0 3.250297 -0.554191 1.835887 12 6 0 0.367449 0.329715 -2.070368 13 52 0 -1.278073 1.787206 1.664320 14 16 0 0.519575 -1.951223 -0.398245 15 52 0 -1.079929 -3.105527 3.027283 16 6 0 1.279540 1.077286 -5.693068 17 52 0 5.125892 2.773019 5.078431 18 8 0 0.338987 1.467042 -6.410139 19 52 0 5.331341 -1.839921 6.210782 20 8 0 2.599440 1.243165 -6.058643 21 48 0 4.177361 -2.711100 3.522987 22 1 0 0.238840 2.039909 -3.379923 23 48 0 3.963503 2.208729 2.334136 24 1 0 1.979684 -1.508365 -5.101625 25 1 0 1.647388 -2.724509 -2.951012 26 52 0 -3.727155 2.939764 5.905495 27 52 0 0.241374 5.319996 4.944916 28 1 0 -0.093551 0.849467 -1.236072 29 52 0 0.715338 -4.621211 7.430010 30 52 0 -3.511207 -2.382210 7.328636 31 1 0 2.672723 1.710624 -6.927515 32 48 0 0.538721 3.945249 2.232700 33 48 0 -3.646648 1.388890 3.254742 34 48 0 -3.537062 -2.289539 4.296013 35 48 0 0.933569 -4.654242 4.385471 36 48 0 2.873745 4.421760 5.051391 37 48 0 3.229512 -3.489520 7.016332 38 52 0 3.071008 4.624537 1.250678 39 52 0 3.550250 -5.432412 3.743005 40 48 0 -3.997780 0.316453 6.799756 41 52 0 -5.603031 -0.594842 3.484147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.889331 0.000000 3 Te 3.550046 9.127931 0.000000 4 C 6.869313 1.402017 10.199937 0.000000 5 Cd 4.888601 9.675326 2.948294 10.544601 0.000000 6 C 6.753599 2.425178 10.187328 1.409273 10.456393 7 Cd 4.929918 9.335781 2.937072 10.623383 5.034512 8 C 5.623604 2.812725 9.094612 2.444367 9.448311 9 Cd 4.906593 10.751314 2.960201 11.714512 5.099032 10 C 4.341993 2.455136 7.841320 2.848313 8.439025 11 Te 2.948210 5.998302 4.809486 6.624290 4.175345 12 C 4.542389 1.402935 7.884752 2.437614 8.580053 13 Te 2.970901 5.337794 4.823951 6.668322 6.586501 14 S 3.095437 4.131725 6.592119 4.643428 7.390994 15 Te 2.965450 7.707770 4.705645 8.473165 6.534738 16 C 8.293366 2.513792 11.546500 1.505042 11.815235 17 Te 6.434303 9.700716 5.168604 10.542083 2.888303 18 O 9.025642 3.162751 12.281948 2.452433 12.751816 19 Te 6.406278 11.008479 5.134012 11.596488 2.884211 20 O 8.921036 3.454599 12.063314 2.391121 12.000933 21 Cd 4.520362 8.564240 5.139080 9.001658 3.978486 22 H 6.331397 1.088304 9.368001 2.160201 9.975376 23 Cd 4.569778 6.688683 5.169440 7.513017 3.969010 24 H 7.708872 3.409980 11.131062 2.164075 11.266271 25 H 5.883872 3.898452 9.307439 3.430736 9.580076 26 Te 6.446734 10.323947 5.144275 11.671824 7.746767 27 Te 6.445960 9.303150 5.145838 10.603216 5.994324 28 H 3.915882 2.156433 7.109433 3.415790 8.025327 29 Te 6.472750 12.104992 5.148422 12.822302 6.040382 30 Te 6.530516 11.860148 5.173682 12.894808 7.797986 31 H 9.862474 4.272380 12.973910 3.264618 12.896965 32 Cd 4.542969 6.257785 5.132933 7.549156 5.908055 33 Cd 4.548083 7.782947 5.136471 9.074033 7.769834 34 Cd 4.657495 9.222445 5.145698 10.207929 7.812281 35 Cd 4.568848 9.540642 5.127847 10.097483 5.949632 36 Cd 6.216069 9.309719 4.767253 10.414928 4.123791 37 Cd 6.180054 11.556279 4.703900 12.205723 4.117430 38 Te 5.988997 6.332613 6.750099 7.323730 6.253108 39 Te 5.960151 9.992093 6.711558 10.258547 6.254646 40 Cd 6.269391 11.087108 4.768202 12.306690 7.662966 41 Te 6.057481 9.288055 6.741059 10.407165 9.572678 6 7 8 9 10 6 C 0.000000 7 Cd 10.977912 0.000000 8 C 1.402709 10.123933 0.000000 9 Cd 11.451236 5.050030 10.181778 0.000000 10 C 2.460653 8.730997 1.434307 9.026250 0.000000 11 Te 6.362706 6.588529 5.363375 6.609447 4.546072 12 C 2.807445 8.302176 2.444721 9.381979 1.418863 13 Te 7.118535 4.242894 6.415331 6.589272 4.990030 14 S 4.099754 7.891400 2.788454 7.418731 1.795771 15 Te 8.015337 6.494435 6.694072 4.037196 5.669048 16 C 2.534838 11.781378 3.825617 13.162913 4.351794 17 Te 10.710507 6.019364 10.011041 7.809159 9.096445 18 O 3.473256 12.306492 4.717737 13.847707 5.150105 19 Te 11.185284 7.731536 10.081815 6.042415 9.376123 20 O 3.079018 12.415774 4.383509 13.805075 5.071349 21 Cd 8.409864 7.777042 7.228628 5.942432 6.656421 22 H 3.412884 9.242521 3.901025 11.153357 3.435503 23 Cd 7.742229 5.943277 7.141129 7.830557 6.246697 24 H 1.087614 12.022936 2.156324 12.327753 3.443250 25 H 2.168814 10.609188 1.085745 10.158097 2.177662 26 Te 12.096609 2.881157 11.282819 6.015056 9.851017 27 Te 11.243382 2.887786 10.686331 7.765212 9.369074 28 H 3.892885 7.304436 3.432851 8.706646 2.169724 29 Te 12.266295 7.744108 10.899912 2.887357 10.019793 30 Te 12.705240 6.010304 11.478404 2.888848 10.272598 31 H 3.979877 13.219431 5.324240 14.756503 6.023309 32 Cd 8.224985 3.975009 7.762291 7.772204 6.487739 33 Cd 9.421778 4.005737 8.608486 5.897791 7.206424 34 Cd 10.015775 5.919930 8.839845 3.898203 7.653671 35 Cd 9.405591 7.768082 8.015062 3.916145 7.278689 36 Cd 10.868764 4.136514 10.259067 7.680320 9.107733 37 Cd 11.680166 7.583695 10.397121 4.121424 9.600866 38 Te 8.036255 6.262684 7.828423 9.581104 6.892158 39 Te 9.376951 9.534465 8.063403 6.223575 7.706109 40 Cd 12.425952 4.124016 11.381827 4.141466 10.019217 41 Te 10.520294 6.256718 9.599268 6.214253 8.347974 11 12 13 14 15 11 Te 0.000000 12 C 4.934666 0.000000 13 Te 5.100756 4.333581 0.000000 14 S 3.794718 2.832281 4.632663 0.000000 15 Te 5.165229 6.315206 5.082889 3.952856 0.000000 16 C 7.951777 3.809820 7.821543 6.146915 9.955276 17 Te 5.010217 8.928485 7.323848 8.574999 8.790718 18 O 8.975413 4.486416 8.241012 6.918093 10.582373 19 Te 5.012340 9.895706 8.804017 8.175863 7.269169 20 O 8.122666 4.660741 8.658824 6.824225 10.723941 21 Cd 2.891023 7.419407 7.311030 5.415984 5.295318 22 H 6.557659 2.157832 5.273450 4.989824 8.322676 23 Cd 2.896660 5.988485 5.300986 6.052416 7.359209 24 H 7.117161 3.894401 8.200719 4.944677 8.831269 25 H 5.494907 3.426669 7.086268 2.895954 6.582054 26 Te 8.800811 9.337695 5.031298 9.038452 7.199823 27 Te 7.295598 8.610053 5.054862 9.027591 8.741429 28 H 4.752737 1.085685 3.270279 2.986928 5.898399 29 Te 7.366199 10.718670 8.847863 8.273375 4.990420 30 Te 8.901117 10.523298 7.379390 8.725689 4.993590 31 H 9.069741 5.550953 9.456970 7.789515 11.678001 32 Cd 5.268307 5.622973 2.877663 6.456828 7.277694 33 Cd 7.304558 6.752157 2.880667 6.469783 5.180692 34 Cd 7.425086 7.914323 5.352447 6.213439 2.883230 35 Cd 5.355187 8.175462 7.334050 5.510140 2.880516 36 Cd 5.936443 8.587538 5.970823 8.709511 8.740057 37 Cd 5.954292 10.263823 8.763914 8.042765 5.884832 38 Te 5.214771 6.064988 5.209228 7.243576 8.952122 39 Te 5.246343 8.782234 8.930650 6.201098 5.231177 40 Cd 8.827946 9.886076 5.994383 8.795458 5.869868 41 Te 9.005544 8.206953 5.262241 7.375570 5.193333 16 17 18 19 20 16 C 0.000000 17 Te 11.562661 0.000000 18 O 1.245287 12.514282 0.000000 19 Te 12.908479 4.754329 13.969511 0.000000 20 O 1.379600 11.522058 2.298546 12.942468 0.000000 21 Cd 10.377134 5.778812 11.439273 3.052026 10.484926 22 H 2.712994 9.796146 3.085516 11.531187 3.658247 23 Cd 8.539310 3.033271 9.494711 5.769830 8.557553 24 H 2.743281 11.483136 3.641035 11.803139 2.978404 25 H 4.701896 10.334155 5.589863 9.914257 5.128958 26 Te 12.769593 8.893160 13.052864 10.246704 13.639826 27 Te 11.499786 5.510303 11.991332 8.875505 11.969099 28 H 4.669271 8.415200 5.228714 9.597807 5.537543 29 Te 14.318043 8.925108 15.124754 5.525358 14.828503 30 Te 14.299796 10.307245 14.778182 8.929409 15.155942 31 H 1.966198 12.299978 2.402776 13.866848 0.989358 32 Cd 8.461195 5.523988 8.993335 8.500737 8.960702 33 Cd 10.218989 9.066373 10.454727 9.988377 11.214900 34 Cd 11.589518 10.064216 11.989885 9.083891 12.544144 35 Cd 11.599442 8.556867 12.424526 5.531055 12.109255 36 Cd 11.365316 2.791280 12.104628 6.825878 11.559047 37 Cd 13.645034 6.824303 14.601121 2.790658 13.919420 38 Te 8.000498 4.722538 8.724782 8.455824 8.067356 39 Te 11.686392 8.461389 12.688617 4.708312 11.897044 40 Cd 13.583064 9.604117 13.951083 9.593192 14.481731 41 Te 11.592544 11.357553 11.724156 11.337780 12.717060 21 22 23 24 25 21 Cd 0.000000 22 H 9.259276 0.000000 23 Cd 5.065947 6.822908 0.000000 24 H 8.981108 4.311037 8.546512 0.000000 25 H 6.950800 4.986747 7.591707 2.492903 0.000000 26 Te 10.004498 10.136955 8.510890 13.172341 11.807093 27 Te 9.056068 8.947733 5.509120 12.271154 11.359429 28 H 7.318946 2.474618 5.572581 4.979977 4.329571 29 Te 5.558683 12.706385 9.119572 12.974216 10.593952 30 Te 8.585174 12.177489 10.094208 13.617081 11.506495 31 H 11.446772 4.314814 9.364422 3.765112 6.044361 32 Cd 7.694902 5.934795 3.841213 9.252600 8.519724 33 Cd 8.837250 7.716193 7.709348 10.482298 9.135549 34 Cd 7.764509 9.587573 8.963361 10.925216 8.921160 35 Cd 3.878384 10.275975 7.777458 10.049672 7.619540 36 Cd 7.410339 9.148935 3.669953 11.791924 10.798684 37 Cd 3.702406 12.149107 7.411595 12.342282 10.121082 38 Te 7.758800 6.011984 2.794022 8.896923 8.584252 39 Te 2.801288 10.841453 7.780920 9.802669 7.467495 40 Cd 9.313228 11.159979 9.322258 13.442579 11.670169 41 Te 10.006803 9.390678 10.034993 11.491196 9.925488 26 27 28 29 30 26 Te 0.000000 27 Te 4.726250 0.000000 28 H 8.280967 7.635602 0.000000 29 Te 8.901025 10.258067 10.280253 0.000000 30 Te 5.513200 8.893142 9.771302 4.784045 0.000000 31 H 14.392894 12.644906 6.386422 15.813350 16.069541 32 Cd 5.718228 3.055235 4.692123 10.021350 9.077842 33 Cd 3.072163 5.781608 5.751773 8.519454 5.553031 34 Cd 5.474685 8.520720 7.232918 5.774213 3.034148 35 Cd 9.038903 10.013868 7.933949 3.052529 5.794859 36 Cd 6.818922 2.783441 7.816542 9.596451 9.604555 37 Cd 9.537551 9.530336 9.898067 2.787997 6.838199 38 Te 8.409567 4.705091 5.518109 11.367374 11.373726 39 Te 11.301784 11.314041 8.805140 4.721099 8.486734 40 Cd 2.784727 6.815152 8.949953 6.855015 2.792714 41 Te 4.677102 8.442525 7.397355 8.467778 4.727632 31 32 33 34 35 31 H 0.000000 32 Cd 9.667319 0.000000 33 Cd 11.988175 5.009676 0.000000 34 Cd 13.436158 7.729285 3.824539 0.000000 35 Cd 13.096559 8.873645 7.666576 5.058297 0.000000 36 Cd 12.283520 3.691127 7.412272 9.311852 9.304921 37 Cd 14.892360 9.241173 9.232010 7.390982 3.680945 38 Te 8.690936 2.799692 7.720919 10.037186 10.024536 39 Te 12.870626 9.964479 9.927935 7.772609 2.804519 40 Cd 15.325707 7.389587 3.720288 3.643101 7.406402 41 Te 13.498370 7.739487 2.795578 2.792731 7.747145 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.159407 0.000000 38 Te 3.811227 9.955190 0.000000 39 Te 9.963646 3.819996 10.372251 0.000000 40 Cd 8.193179 8.171051 9.965923 9.968246 0.000000 41 Te 9.973880 9.943304 10.366738 10.356236 3.794806 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 0.402379 0.036839 1.731660 2 6 0 4.574839 -0.934263 5.772917 3 52 0 -0.634169 0.006117 -1.663550 4 6 0 4.977552 -0.135852 6.852737 5 48 0 0.878841 2.383494 -2.530337 6 6 0 4.131101 0.900019 7.296070 7 48 0 0.422916 -2.629011 -2.415257 8 6 0 2.942249 1.196472 6.613180 9 48 0 -3.544648 0.239019 -1.176047 10 6 0 2.525141 0.389940 5.502881 11 52 0 2.108201 2.426013 1.459697 12 6 0 3.379182 -0.665232 5.090087 13 52 0 1.662767 -2.651971 1.642377 14 16 0 0.974612 0.774911 4.682851 15 52 0 -2.396420 0.220667 2.694377 16 6 0 6.235507 -0.479057 7.604342 17 52 0 3.661770 2.366400 -3.303196 18 8 0 6.430648 -1.515018 8.267248 19 52 0 -0.076635 5.082962 -2.185941 20 8 0 7.179258 0.523072 7.512869 21 48 0 0.156645 4.451389 0.790896 22 1 0 5.204200 -1.759979 5.446569 23 48 0 4.136466 1.559443 -0.418024 24 1 0 4.444609 1.533251 8.122891 25 1 0 2.306211 2.015198 6.935646 26 52 0 -0.919909 -5.124901 -1.897166 27 52 0 3.169490 -3.120000 -3.159953 28 1 0 3.087374 -1.292308 4.253227 29 52 0 -4.895371 2.762804 -0.798054 30 52 0 -5.304012 -2.002796 -0.702395 31 1 0 7.997002 0.289991 8.018631 32 48 0 3.760693 -2.261138 -0.288142 33 48 0 -0.589259 -4.350295 1.057294 34 48 0 -3.668650 -2.222895 1.843819 35 48 0 -3.224601 2.815110 1.756105 36 48 0 3.750639 -0.417480 -3.485836 37 48 0 -2.671121 4.245470 -1.590100 38 52 0 5.971877 -0.547004 -0.391522 39 52 0 -2.175672 5.403027 2.016416 40 48 0 -3.363279 -3.893482 -1.379235 41 52 0 -3.048125 -4.913464 2.262313 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0102777 0.0098879 0.0078987 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3929.9214926627 Hartrees. Warning! Te atom 17 may be hypervalent but has no d functions. Warning! Te atom 19 may be hypervalent but has no d functions. Warning! Te atom 26 may be hypervalent but has no d functions. Warning! Te atom 27 may be hypervalent but has no d functions. Warning! Te atom 29 may be hypervalent but has no d functions. Warning! Te atom 30 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15943 LenP2D= 42488. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7618 S= 0.5059 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) = -1160.79914148 A.U. after 19 cycles Convg = 0.2037D-08 -V/T = 2.1824 = 0.0000 = 0.0000 = 0.5000 = 0.7631 S= 0.5065 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7631, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15943 LenP2D= 42488. 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 -0.002985665 0.000146356 -0.001593717 2 6 -0.002682950 0.007321067 0.006935079 3 52 0.000851977 0.000934838 0.002423614 4 6 -0.006961692 -0.000950598 -0.007018336 5 48 -0.000029991 -0.000302480 0.000035689 6 6 0.014714362 -0.003948651 0.001297083 7 48 -0.000385435 0.000416906 -0.000343652 8 6 -0.009143660 0.002958851 0.002355400 9 48 0.000075210 -0.000158197 -0.000329638 10 6 0.008514911 -0.002306698 -0.008710706 11 52 0.000526074 -0.000920424 -0.001166310 12 6 -0.004440657 0.001066534 0.001491386 13 52 0.000548555 -0.000969123 -0.001097664 14 16 0.001268196 0.002077778 -0.000112014 15 52 0.000259906 -0.000740607 -0.000624483 16 6 -0.007024593 -0.004336366 -0.001406123 17 52 -0.001512853 -0.000950620 0.002339681 18 8 0.005158926 0.001054323 0.006667209 19 52 -0.001759559 0.001870496 0.001407560 20 8 0.003869418 0.001185124 -0.004051353 21 48 0.000617514 0.001107600 -0.000213334 22 1 -0.000057636 -0.001224070 0.000643147 23 48 0.001125950 -0.002282684 0.000089122 24 1 -0.001729970 -0.000663915 0.000065983 25 1 0.000234757 0.000035490 -0.000685387 26 52 0.002477322 -0.000151134 0.001366674 27 52 -0.000186526 -0.001734622 0.002002499 28 1 -0.000202345 0.000256733 0.000431148 29 52 -0.000234999 0.002646679 0.001124535 30 52 0.002231032 0.001394987 0.001482541 31 1 -0.000324020 -0.001884370 0.002556150 32 48 -0.002495123 0.000254003 0.001030124 33 48 0.001061055 0.002552556 0.000268778 34 48 0.001674569 -0.002305534 0.000032000 35 48 -0.001518113 0.000055877 0.000091926 36 48 0.001596893 0.002487217 -0.006172912 37 48 0.001915747 -0.005185588 -0.004396877 38 52 0.000412772 0.000913264 0.001955826 39 52 -0.000094663 0.001218045 0.002326723 40 48 -0.004987883 -0.001600670 -0.004663077 41 52 -0.000376816 0.000661624 0.002165703 ------------------------------------------------------------------- Cartesian Forces: Max 0.014714362 RMS 0.003104265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008552419 RMS 0.001294806 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -6.54D-03 DEPred=-5.97D-03 R= 1.09D+00 SS= 1.41D+00 RLast= 5.50D-01 DXNew= 5.0454D+00 1.6499D+00 Trust test= 1.09D+00 RLast= 5.50D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00105 0.00231 0.00236 0.00241 0.00249 Eigenvalues --- 0.00251 0.00266 0.00291 0.00311 0.00401 Eigenvalues --- 0.00424 0.00452 0.00649 0.00666 0.01043 Eigenvalues --- 0.01294 0.01327 0.01371 0.01550 0.01928 Eigenvalues --- 0.01971 0.02163 0.02273 0.02338 0.02419 Eigenvalues --- 0.02704 0.02919 0.03138 0.03340 0.03416 Eigenvalues --- 0.03659 0.04141 0.04380 0.04531 0.04845 Eigenvalues --- 0.05470 0.05762 0.05866 0.05955 0.06135 Eigenvalues --- 0.06203 0.06378 0.06494 0.06599 0.06683 Eigenvalues --- 0.06777 0.06908 0.06953 0.07009 0.07022 Eigenvalues --- 0.07032 0.07109 0.07255 0.07364 0.07567 Eigenvalues --- 0.07636 0.07786 0.07807 0.07911 0.07969 Eigenvalues --- 0.08156 0.08201 0.08228 0.08319 0.08386 Eigenvalues --- 0.08602 0.08676 0.08881 0.08946 0.08953 Eigenvalues --- 0.09373 0.09892 0.10022 0.10191 0.10937 Eigenvalues --- 0.11090 0.12063 0.12735 0.12992 0.13650 Eigenvalues --- 0.13679 0.15025 0.15173 0.15274 0.15884 Eigenvalues --- 0.15958 0.16003 0.16047 0.16069 0.16179 Eigenvalues --- 0.16571 0.16698 0.17617 0.19320 0.20297 Eigenvalues --- 0.21802 0.22813 0.23571 0.24392 0.24893 Eigenvalues --- 0.25100 0.25217 0.26231 0.27786 0.28046 Eigenvalues --- 0.28231 0.28689 0.28971 0.36252 0.37205 Eigenvalues --- 0.37214 0.37233 0.40197 0.42260 0.54576 Eigenvalues --- 0.59969 0.84987 RFO step: Lambda=-1.26852055D-02 EMin= 1.04814860D-03 Quartic linear search produced a step of 0.72574. Iteration 1 RMS(Cart)= 0.07267948 RMS(Int)= 0.01294431 Iteration 2 RMS(Cart)= 0.02368904 RMS(Int)= 0.00131826 Iteration 3 RMS(Cart)= 0.00140428 RMS(Int)= 0.00077050 Iteration 4 RMS(Cart)= 0.00000360 RMS(Int)= 0.00077049 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.70861 0.00209 0.03584 0.07321 0.10790 6.81651 R2 5.57131 -0.00035 0.00068 -0.00890 -0.00821 5.56310 R3 5.61419 -0.00159 -0.01151 -0.02902 -0.04034 5.57385 R4 5.84953 -0.00063 -0.01663 -0.03084 -0.04747 5.80206 R5 5.60389 -0.00056 -0.00472 -0.01576 -0.02074 5.58315 R6 2.64943 0.00855 0.01975 0.04530 0.06497 2.71440 R7 2.65116 -0.00235 -0.02313 -0.01681 -0.04002 2.61115 R8 2.05660 -0.00121 -0.00815 0.00155 -0.00660 2.05000 R9 5.57147 -0.00053 -0.00133 -0.00845 -0.00977 5.56169 R10 5.55026 -0.00006 0.00406 0.00212 0.00633 5.55659 R11 5.59397 -0.00054 0.00119 -0.00417 -0.00269 5.59127 R12 2.66314 0.00377 0.01015 0.03101 0.04118 2.70432 R13 2.84412 -0.00505 0.02392 -0.04611 -0.02219 2.82193 R14 5.45810 -0.00026 0.00219 -0.00816 -0.00596 5.45215 R15 5.45037 -0.00016 0.00243 -0.00811 -0.00560 5.44477 R16 2.65073 -0.00369 -0.02342 -0.02235 -0.04567 2.60506 R17 2.05529 -0.00051 -0.00584 0.00380 -0.00204 2.05325 R18 5.44460 -0.00045 0.00002 -0.01182 -0.01173 5.43286 R19 5.45712 -0.00027 -0.00034 -0.01112 -0.01150 5.44563 R20 2.71045 -0.00588 0.02080 -0.04958 -0.02872 2.68173 R21 2.05176 -0.00003 -0.00884 0.00509 -0.00375 2.04801 R22 5.45631 -0.00010 0.00210 -0.00800 -0.00580 5.45052 R23 5.45913 -0.00027 0.00201 -0.00819 -0.00608 5.45305 R24 2.68126 0.00126 0.02329 -0.01063 0.01264 2.69391 R25 3.39351 -0.00123 -0.00019 -0.01667 -0.01686 3.37665 R26 5.46324 -0.00050 -0.00081 -0.00986 -0.01048 5.45276 R27 5.47389 -0.00050 -0.00367 -0.01596 -0.01959 5.45430 R28 2.05165 0.00054 -0.00628 0.00726 0.00098 2.05263 R29 5.43800 -0.00032 0.00257 -0.00691 -0.00433 5.43367 R30 5.44367 -0.00019 0.00322 -0.00687 -0.00366 5.44001 R31 5.44852 -0.00058 -0.00246 -0.01737 -0.01983 5.42868 R32 5.44339 -0.00079 -0.00054 -0.01188 -0.01245 5.43094 R33 2.35325 -0.00741 0.00602 -0.01591 -0.00988 2.34337 R34 2.60707 0.00370 0.00711 -0.00291 0.00420 2.61127 R35 5.73205 -0.00077 -0.01296 -0.03384 -0.04661 5.68544 R36 5.27476 0.00030 0.00731 0.00933 0.01631 5.29107 R37 5.76749 -0.00108 -0.01521 -0.03971 -0.05442 5.71307 R38 5.27358 0.00005 0.00604 0.00952 0.01478 5.28836 R39 1.86961 -0.00316 -0.01266 -0.00068 -0.01334 1.85628 R40 5.29367 -0.00016 -0.00508 0.00046 -0.00383 5.28984 R41 7.25884 0.00073 0.03309 0.05928 0.09074 7.34958 R42 5.27994 0.00055 0.00170 0.00292 0.00603 5.28597 R43 5.80555 -0.00139 -0.01640 -0.04309 -0.05921 5.74634 R44 5.26237 0.00049 0.00937 0.01347 0.02246 5.28483 R45 5.77356 -0.00128 -0.01663 -0.04271 -0.05919 5.71436 R46 5.25994 0.00040 0.00883 0.01245 0.02098 5.28092 R47 5.76844 -0.00109 -0.01500 -0.03976 -0.05442 5.71402 R48 5.26855 0.00000 0.00584 0.00882 0.01388 5.28243 R49 5.73371 -0.00088 -0.01340 -0.03499 -0.04809 5.68562 R50 5.27746 0.00035 0.00799 0.01064 0.01821 5.29567 R51 5.29065 0.00057 0.00068 0.00291 0.00461 5.29526 R52 7.22733 0.00071 0.03283 0.06056 0.09144 7.31877 R53 5.28288 0.00064 0.00013 0.00396 0.00529 5.28817 R54 5.27750 0.00072 0.00308 0.00486 0.00947 5.28697 R55 5.29977 -0.00014 -0.00373 -0.00015 -0.00326 5.29651 A1 1.65864 0.00024 0.00411 0.00830 0.01239 1.67102 A2 1.65821 0.00014 0.00078 0.00228 0.00299 1.66119 A3 2.88737 -0.00022 -0.00430 -0.00903 -0.01378 2.87358 A4 1.60625 0.00009 0.00289 0.00469 0.00780 1.61406 A5 2.07738 0.00014 0.00356 0.00646 0.00988 2.08726 A6 1.35693 -0.00050 -0.01219 -0.02247 -0.03539 1.32154 A7 2.12444 -0.00039 -0.00788 -0.01450 -0.02264 2.10180 A8 1.73759 0.00007 0.00353 0.00662 0.01008 1.74767 A9 2.05586 0.00014 0.00245 0.00428 0.00675 2.06261 A10 1.42041 -0.00010 -0.00013 -0.00126 -0.00090 1.41951 A11 2.10652 -0.00330 -0.01117 -0.01328 -0.02489 2.08162 A12 2.09084 0.00232 0.00544 0.01738 0.02275 2.11359 A13 2.08564 0.00100 0.00561 -0.00323 0.00231 2.08795 A14 1.69547 -0.00013 -0.00539 -0.00822 -0.01350 1.68197 A15 1.71879 -0.00014 -0.00362 -0.00568 -0.00906 1.70973 A16 1.70005 -0.00009 -0.00668 -0.00943 -0.01619 1.68386 A17 2.05275 0.00017 0.00383 0.00607 0.00968 2.06243 A18 2.08235 -0.00024 -0.00140 -0.00367 -0.00567 2.07668 A19 2.05624 0.00023 0.00482 0.00811 0.01262 2.06886 A20 2.08099 0.00291 0.01785 0.00676 0.02343 2.10442 A21 2.08846 -0.00013 -0.00891 0.00235 -0.00742 2.08103 A22 2.10894 -0.00265 -0.01222 0.00025 -0.01281 2.09613 A23 2.17530 -0.00023 -0.00031 -0.00202 -0.00241 2.17289 A24 2.15268 0.00011 0.00368 0.00597 0.00952 2.16219 A25 1.93551 0.00006 -0.00388 -0.00624 -0.01000 1.92551 A26 2.10744 -0.00350 -0.00829 -0.01858 -0.02990 2.07754 A27 2.08745 0.00233 -0.00356 0.03009 0.02353 2.11098 A28 2.08444 0.00136 0.00925 0.00330 0.00962 2.09406 A29 2.16936 -0.00008 -0.00146 -0.00376 -0.00548 2.16388 A30 2.16622 -0.00009 -0.00113 -0.00313 -0.00444 2.16178 A31 1.92023 0.00011 0.00220 0.00465 0.00718 1.92741 A32 2.09959 0.00097 -0.00427 0.01402 0.00896 2.10855 A33 2.10746 -0.00121 0.00618 -0.01176 -0.00637 2.10109 A34 2.07553 0.00028 -0.00233 0.00081 -0.00230 2.07323 A35 2.15349 0.00014 0.00367 0.00619 0.00974 2.16324 A36 2.17091 -0.00029 -0.00050 -0.00276 -0.00334 2.16757 A37 1.95190 0.00013 -0.00287 -0.00380 -0.00649 1.94541 A38 2.05822 0.00565 0.00795 0.03073 0.03811 2.09633 A39 2.07606 -0.00053 0.00517 -0.00408 0.00065 2.07671 A40 2.14873 -0.00511 -0.01260 -0.02563 -0.03864 2.11008 A41 1.77062 0.00011 0.00457 0.00732 0.01116 1.78178 A42 1.79517 -0.00032 -0.00265 -0.00565 -0.00859 1.78659 A43 2.13210 -0.00090 -0.01067 -0.02666 -0.03697 2.09513 A44 2.11063 -0.00256 -0.00395 -0.00979 -0.01410 2.09654 A45 2.08688 0.00130 0.00557 0.00306 0.00864 2.09551 A46 2.08519 0.00127 -0.00186 0.00773 0.00590 2.09109 A47 1.77882 0.00006 0.00073 0.00098 0.00151 1.78034 A48 1.78035 0.00005 0.00175 0.00277 0.00420 1.78455 A49 2.11035 -0.00107 -0.00939 -0.02417 -0.03352 2.07683 A50 2.14583 -0.00072 -0.00085 -0.00180 -0.00266 2.14318 A51 1.84226 -0.00021 -0.00052 -0.00109 -0.00202 1.84025 A52 1.79409 0.00024 0.00561 0.01003 0.01506 1.80915 A53 2.14169 -0.00086 -0.01039 -0.02586 -0.03580 2.10589 A54 2.19756 -0.00096 0.01223 -0.00708 0.00438 2.20194 A55 1.95305 0.00042 -0.01242 0.00058 -0.01261 1.94044 A56 2.13221 0.00057 0.00094 0.00797 0.00814 2.14036 A57 1.46846 0.00005 0.00179 0.00519 0.00689 1.47535 A58 1.62491 0.00116 0.00150 0.01099 0.01195 1.63686 A59 1.36119 0.00048 -0.00570 -0.00369 -0.01050 1.35069 A60 1.46808 0.00000 0.00182 0.00409 0.00597 1.47405 A61 1.62342 0.00120 0.00242 0.01204 0.01432 1.63774 A62 1.37016 0.00064 -0.00647 -0.00504 -0.01359 1.35657 A63 1.93948 -0.00015 -0.00535 -0.00900 -0.01435 1.92513 A64 2.00668 0.00081 0.00718 0.01900 0.02603 2.03271 A65 2.34454 0.00045 0.00764 0.01461 0.02060 2.36514 A66 1.86792 -0.00140 -0.01854 -0.03960 -0.05689 1.81103 A67 2.01243 0.00068 0.00665 0.01699 0.02380 2.03623 A68 1.77944 0.00005 -0.00019 -0.00118 -0.00121 1.77823 A69 2.31769 0.00180 0.01220 0.02317 0.03331 2.35100 A70 1.85611 -0.00029 -0.00496 -0.01000 -0.01502 1.84109 A71 1.88851 -0.00267 -0.02285 -0.04759 -0.06932 1.81918 A72 1.47500 -0.00009 0.00058 0.00212 0.00251 1.47751 A73 1.63014 0.00095 0.00271 0.01196 0.01401 1.64416 A74 1.37359 0.00030 -0.01179 -0.01354 -0.02620 1.34739 A75 1.46445 -0.00007 0.00088 0.00296 0.00356 1.46801 A76 1.63453 0.00099 0.00266 0.01230 0.01436 1.64889 A77 1.36608 0.00032 -0.01105 -0.01237 -0.02456 1.34152 A78 1.43888 -0.00010 0.00032 0.00080 0.00113 1.44001 A79 1.62526 0.00118 0.00217 0.01149 0.01330 1.63856 A80 1.36120 0.00062 -0.00648 -0.00543 -0.01392 1.34728 A81 1.43602 -0.00004 -0.00043 0.00108 0.00055 1.43657 A82 1.63325 0.00117 0.00091 0.00986 0.00993 1.64318 A83 1.34869 0.00044 -0.00662 -0.00485 -0.01217 1.33652 A84 1.80194 -0.00040 -0.00589 -0.01180 -0.01763 1.78431 A85 2.03906 0.00080 0.00668 0.01773 0.02479 2.06385 A86 2.32364 0.00146 0.00705 0.01356 0.01831 2.34195 A87 1.84081 0.00010 0.00372 0.00501 0.00852 1.84934 A88 1.86527 -0.00244 -0.01647 -0.03674 -0.05202 1.81325 A89 2.01320 0.00082 0.00708 0.01880 0.02614 2.03934 A90 1.83356 -0.00039 -0.00640 -0.01238 -0.01867 1.81488 A91 2.37292 0.00147 0.00762 0.01343 0.01849 2.39141 A92 1.82489 0.00011 0.00375 0.00525 0.00885 1.83374 A93 1.84323 -0.00246 -0.01766 -0.03788 -0.05404 1.78919 A94 2.00856 0.00069 0.00675 0.01738 0.02425 2.03280 A95 1.74854 0.00001 -0.00117 -0.00304 -0.00401 1.74453 A96 2.31075 0.00178 0.01246 0.02285 0.03272 2.34347 A97 1.87732 -0.00026 -0.00452 -0.00960 -0.01425 1.86306 A98 1.89167 -0.00271 -0.02419 -0.04956 -0.07235 1.81932 A99 1.99817 0.00082 0.00627 0.01811 0.02426 2.02243 A100 2.33693 0.00043 0.00792 0.01459 0.02060 2.35753 A101 1.87359 -0.00141 -0.01886 -0.04007 -0.05763 1.81596 A102 2.83725 -0.00199 0.00291 -0.01324 -0.01287 2.82438 A103 2.86491 -0.00241 -0.00055 -0.01984 -0.02224 2.84267 A104 1.52810 0.00025 0.00781 0.01059 0.01704 1.54514 A105 2.83775 -0.00195 0.00433 -0.01042 -0.00891 2.82884 D1 -0.00171 0.00006 0.00186 0.00363 0.00544 0.00374 D2 2.08231 0.00017 0.00366 0.00663 0.01032 2.09264 D3 -2.11212 0.00036 0.00612 0.01140 0.01753 -2.09459 D4 -2.09225 -0.00014 -0.00248 -0.00453 -0.00704 -2.09929 D5 -0.00823 -0.00002 -0.00068 -0.00153 -0.00216 -0.01039 D6 2.08052 0.00016 0.00178 0.00323 0.00505 2.08557 D7 1.03594 -0.00065 -0.02627 -0.04189 -0.06793 0.96801 D8 3.11996 -0.00054 -0.02447 -0.03889 -0.06306 3.05690 D9 -1.07447 -0.00035 -0.02200 -0.03413 -0.05585 -1.13032 D10 2.12920 -0.00030 -0.00535 -0.00960 -0.01508 2.11412 D11 -2.06996 -0.00019 -0.00355 -0.00660 -0.01020 -2.08016 D12 0.01879 -0.00001 -0.00109 -0.00183 -0.00300 0.01580 D13 1.11507 -0.00066 -0.00767 -0.01922 -0.02687 1.08819 D14 -1.10334 0.00043 0.00330 0.00959 0.01290 -1.09044 D15 2.83551 -0.00034 -0.00383 -0.01070 -0.01437 2.82114 D16 0.61710 0.00075 0.00714 0.01811 0.02541 0.64251 D17 -1.80303 -0.00054 -0.00690 -0.01632 -0.02392 -1.82695 D18 2.26175 0.00055 0.00407 0.01249 0.01585 2.27760 D19 -0.55215 -0.00086 -0.01258 -0.02786 -0.04013 -0.59229 D20 -2.77056 0.00023 -0.00161 0.00095 -0.00036 -2.77092 D21 1.09600 -0.00051 -0.00396 -0.01086 -0.01502 1.08098 D22 -1.09563 0.00062 0.00536 0.01423 0.01954 -1.07608 D23 -0.62470 -0.00090 -0.00975 -0.02289 -0.03292 -0.65762 D24 -2.81632 0.00023 -0.00043 0.00220 0.00164 -2.81468 D25 -2.04217 -0.00038 0.00202 -0.00121 0.00153 -2.04064 D26 2.04938 0.00075 0.01134 0.02388 0.03610 2.08548 D27 2.75332 -0.00032 0.00006 -0.00373 -0.00357 2.74975 D28 0.56169 0.00081 0.00938 0.02137 0.03100 0.59269 D29 -2.43554 -0.00011 -0.01217 -0.00842 -0.02077 -2.45631 D30 -1.36410 -0.00072 -0.03836 -0.05007 -0.08829 -1.45239 D31 0.69251 -0.00063 -0.03619 -0.04618 -0.08240 0.61012 D32 2.73311 -0.00050 -0.03401 -0.04252 -0.07645 2.65666 D33 1.11034 -0.00043 -0.00358 -0.00982 -0.01336 1.09698 D34 -1.15289 0.00056 0.00568 0.01533 0.02112 -1.13176 D35 2.80659 -0.00013 0.00224 0.00128 0.00323 2.80983 D36 0.54337 0.00085 0.01151 0.02643 0.03771 0.58108 D37 -0.57816 -0.00065 -0.00624 -0.01534 -0.02168 -0.59984 D38 -2.84139 0.00033 0.00302 0.00981 0.01280 -2.82859 D39 -2.25913 -0.00067 -0.00994 -0.02180 -0.03205 -2.29118 D40 1.76083 0.00032 -0.00068 0.00335 0.00243 1.76326 D41 0.06064 -0.00117 0.06237 -0.06448 -0.00247 0.05817 D42 3.09799 0.00006 0.00488 0.03687 0.04109 3.13909 D43 -3.10213 -0.00054 0.04199 -0.01709 0.02528 -3.07685 D44 -0.06478 0.00070 -0.01551 0.08426 0.06884 0.00406 D45 -0.03903 0.00075 -0.03748 0.02684 -0.01015 -0.04918 D46 3.13626 0.00035 -0.02630 -0.00783 -0.03333 3.10293 D47 3.12368 0.00010 -0.01716 -0.02066 -0.03774 3.08594 D48 0.01578 -0.00030 -0.00597 -0.05533 -0.06091 -0.04513 D49 1.45288 -0.00020 -0.00288 -0.00963 -0.01237 1.44051 D50 -1.45726 0.00016 0.00057 0.00439 0.00514 -1.45211 D51 -0.35336 0.00000 0.00337 0.00007 0.00346 -0.34989 D52 3.01970 0.00036 0.00682 0.01409 0.02097 3.04067 D53 -3.03838 -0.00044 -0.01439 -0.02660 -0.04069 -3.07907 D54 0.33467 -0.00008 -0.01094 -0.01258 -0.02318 0.31150 D55 1.43394 -0.00008 0.00001 -0.00345 -0.00357 1.43037 D56 -1.43322 0.00017 0.00162 0.00693 0.00845 -1.42477 D57 -3.05676 -0.00026 -0.00725 -0.01458 -0.02190 -3.07866 D58 0.35927 -0.00001 -0.00564 -0.00421 -0.00989 0.34938 D59 -0.36481 0.00004 0.00850 0.00857 0.01720 -0.34762 D60 3.05121 0.00029 0.01011 0.01894 0.02921 3.08042 D61 1.48967 -0.00015 0.00163 -0.00084 0.00082 1.49049 D62 -1.51571 0.00009 -0.00105 0.00311 0.00208 -1.51363 D63 -0.29965 0.00012 0.01242 0.01547 0.02762 -0.27203 D64 2.97816 0.00035 0.00974 0.01942 0.02888 3.00704 D65 -2.98377 -0.00030 -0.00510 -0.01073 -0.01591 -2.99968 D66 0.29404 -0.00007 -0.00778 -0.00678 -0.01465 0.27939 D67 -0.07767 0.00212 -0.07864 0.12716 0.04820 -0.02947 D68 -3.12451 -0.00022 -0.02841 -0.05464 -0.08379 3.07488 D69 -3.11377 0.00071 -0.02051 0.02445 0.00391 -3.10986 D70 0.12258 -0.00163 0.02972 -0.15736 -0.12808 -0.00551 D71 -1.11630 0.00262 0.10076 0.19119 0.29178 -0.82452 D72 2.05386 0.00121 0.16211 0.13289 0.29503 2.34888 D73 1.91935 0.00421 0.04277 0.29460 0.33734 2.25669 D74 -1.19368 0.00281 0.10412 0.23630 0.34059 -0.85309 D75 -1.12110 -0.00017 -0.00452 -0.00577 -0.01039 -1.13149 D76 0.23297 0.00018 -0.01031 -0.01037 -0.02178 0.21119 D77 1.81389 -0.00048 -0.00679 -0.01692 -0.02369 1.79020 D78 -3.11523 -0.00012 -0.01258 -0.02151 -0.03508 3.13288 D79 1.12537 0.00017 0.00490 0.00601 0.01061 1.13599 D80 -0.23788 -0.00033 0.01157 0.01218 0.02548 -0.21240 D81 -1.81279 0.00052 0.00766 0.01807 0.02546 -1.78732 D82 3.10715 0.00002 0.01433 0.02425 0.04033 -3.13571 D83 0.07252 -0.00249 0.06963 -0.15002 -0.08005 -0.00753 D84 -3.10686 -0.00120 0.03847 -0.05440 -0.01524 -3.12210 D85 3.11952 -0.00010 0.01931 0.03292 0.05141 -3.11226 D86 -0.05986 0.00119 -0.01186 0.12854 0.11622 0.05636 D87 -1.09084 -0.00007 -0.00306 -0.00401 -0.00702 -1.09786 D88 0.27565 0.00012 -0.01519 -0.01880 -0.03479 0.24086 D89 1.80963 -0.00031 -0.00484 -0.01401 -0.01897 1.79066 D90 -3.10707 -0.00012 -0.01698 -0.02881 -0.04674 3.12938 D91 1.11333 0.00007 0.00229 0.00277 0.00509 1.11842 D92 -0.24418 -0.00013 0.01369 0.01651 0.03133 -0.21285 D93 -1.78766 0.00031 0.00413 0.01286 0.01719 -1.77047 D94 3.13801 0.00011 0.01553 0.02660 0.04344 -3.10173 D95 -0.04873 0.00158 -0.04230 0.10675 0.06506 0.01633 D96 3.11295 0.00081 0.00380 0.05208 0.05697 -3.11326 D97 3.12996 0.00035 -0.01167 0.01315 0.00136 3.13132 D98 0.00846 -0.00042 0.03443 -0.04152 -0.00673 0.00174 D99 -1.16516 -0.00020 -0.00700 -0.00968 -0.01657 -1.18174 D100 0.18644 0.00024 -0.01386 -0.01681 -0.03256 0.15389 D101 1.85540 -0.00044 -0.00452 -0.01323 -0.01765 1.83775 D102 -3.07618 0.00000 -0.01137 -0.02036 -0.03364 -3.10981 D103 1.16668 0.00019 0.00730 0.01015 0.01759 1.18428 D104 -0.17079 -0.00008 0.01419 0.01649 0.03143 -0.13935 D105 -1.85245 0.00040 0.00444 0.01301 0.01760 -1.83485 D106 3.09326 0.00013 0.01132 0.01935 0.03144 3.12470 D107 0.03216 -0.00081 0.02641 -0.04651 -0.01921 0.01296 D108 3.14009 -0.00041 0.01532 -0.01196 0.00396 -3.13913 D109 -3.13042 0.00006 -0.02226 0.01092 -0.01046 -3.14088 D110 -0.02249 0.00047 -0.03335 0.04547 0.01271 -0.00978 D111 2.69600 0.00044 -0.03293 0.03200 -0.00097 2.69503 D112 -0.42439 -0.00051 0.01627 -0.02637 -0.01006 -0.43445 D113 -1.71723 0.00048 0.00788 0.01526 0.02324 -1.69399 D114 0.98857 -0.00029 -0.00873 -0.01334 -0.02291 0.96567 D115 0.26018 -0.00029 0.00277 0.00059 0.00298 0.26317 D116 2.96599 -0.00106 -0.01383 -0.02800 -0.04317 2.92282 D117 1.70472 -0.00024 -0.00363 -0.00848 -0.01201 1.69270 D118 -0.29769 -0.00023 -0.00059 -0.00346 -0.00401 -0.30170 D119 -1.00602 0.00106 0.01482 0.02666 0.04337 -0.96265 D120 -0.26021 0.00032 -0.00195 0.00004 -0.00167 -0.26188 D121 -2.26261 0.00033 0.00109 0.00506 0.00633 -2.25629 D122 -2.97094 0.00162 0.01650 0.03518 0.05370 -2.91724 D123 0.31694 0.00040 0.00460 0.01029 0.01466 0.33160 D124 -1.69407 0.00015 0.00063 0.00322 0.00385 -1.69022 D125 1.04372 -0.00107 -0.01266 -0.02375 -0.03808 1.00564 D126 2.27128 0.00001 0.00291 0.00315 0.00560 2.27688 D127 0.26027 -0.00024 -0.00106 -0.00393 -0.00521 0.25506 D128 2.99806 -0.00146 -0.01435 -0.03089 -0.04714 2.95092 D129 1.70969 -0.00013 -0.00154 -0.00455 -0.00607 1.70362 D130 -0.28955 -0.00043 -0.00565 -0.01260 -0.01800 -0.30754 D131 -1.02442 0.00108 0.01326 0.02408 0.03916 -0.98526 D132 -0.24385 0.00026 0.00069 0.00356 0.00450 -0.23935 D133 -2.24309 -0.00004 -0.00343 -0.00449 -0.00743 -2.25051 D134 -2.97797 0.00148 0.01549 0.03220 0.04973 -2.92823 D135 -1.71697 0.00016 0.00322 0.00736 0.01069 -1.70628 D136 0.29011 0.00015 0.00001 0.00144 0.00145 0.29156 D137 0.97103 -0.00129 -0.01800 -0.03298 -0.05296 0.91807 D138 0.32277 -0.00025 0.00370 0.00346 0.00677 0.32954 D139 2.32985 -0.00026 0.00048 -0.00246 -0.00247 2.32738 D140 3.01076 -0.00170 -0.01752 -0.03688 -0.05687 2.95389 D141 1.74303 -0.00038 -0.00622 -0.01204 -0.01853 1.72449 D142 -0.93160 0.00046 0.01267 0.01987 0.03338 -0.89822 D143 -0.32005 0.00022 -0.00408 -0.00354 -0.00705 -0.32710 D144 -2.99468 0.00105 0.01481 0.02836 0.04486 -2.94981 D145 3.13091 0.00026 -0.02225 0.01518 -0.00684 3.12407 D146 0.01665 -0.00105 0.03689 -0.04033 -0.00367 0.01298 D147 -0.45904 -0.00011 -0.00124 -0.00278 -0.00385 -0.46288 D148 1.49880 0.00012 -0.00118 -0.00186 -0.00292 1.49588 D149 2.35406 -0.00020 -0.00878 -0.01619 -0.02510 2.32896 D150 -2.10734 -0.00123 -0.00308 -0.01338 -0.01583 -2.12318 D151 -0.14951 -0.00101 -0.00302 -0.01246 -0.01490 -0.16441 D152 0.70575 -0.00133 -0.01063 -0.02679 -0.03708 0.66867 D153 -0.37569 0.00126 0.06067 0.09669 0.15731 -0.21838 D154 1.07873 0.00109 0.06174 0.09930 0.16078 1.23951 D155 0.45894 0.00007 0.00015 0.00235 0.00248 0.46143 D156 -2.36137 0.00033 0.00781 0.01400 0.02217 -2.33920 D157 2.10474 0.00123 0.00303 0.01445 0.01750 2.12224 D158 -0.71557 0.00149 0.01069 0.02610 0.03719 -0.67839 D159 0.41047 -0.00127 -0.05834 -0.09304 -0.15110 0.25937 D160 -1.04458 -0.00107 -0.05921 -0.09430 -0.15294 -1.19752 D161 -1.07068 0.00137 0.02749 0.05091 0.07875 -0.99194 D162 1.65919 0.00100 0.01574 0.03326 0.04909 1.70827 D163 -0.01557 -0.00005 -0.00215 -0.00366 -0.00564 -0.02121 D164 2.13309 0.00070 0.00433 0.01307 0.01782 2.15092 D165 -2.13018 -0.00072 -0.00743 -0.01798 -0.02543 -2.15561 D166 0.01848 0.00004 -0.00096 -0.00124 -0.00197 0.01651 D167 -0.48075 -0.00002 0.00127 0.00122 0.00254 -0.47821 D168 1.52347 -0.00001 -0.00056 -0.00097 -0.00103 1.52244 D169 2.37074 -0.00020 -0.00528 -0.01128 -0.01779 2.35296 D170 -2.13159 -0.00099 -0.00270 -0.01213 -0.01431 -2.14590 D171 -0.12737 -0.00098 -0.00453 -0.01433 -0.01788 -0.14525 D172 0.71990 -0.00117 -0.00925 -0.02463 -0.03464 0.68526 D173 -0.39552 0.00135 0.06472 0.10303 0.16785 -0.22766 D174 1.06547 0.00108 0.06385 0.10161 0.16494 1.23041 D175 0.45921 -0.00004 -0.00076 -0.00105 -0.00185 0.45736 D176 -1.53006 -0.00003 0.00052 0.00082 0.00090 -1.52916 D177 -2.37807 0.00020 0.00548 0.01128 0.01796 -2.36011 D178 2.11771 0.00096 0.00317 0.01251 0.01526 2.13297 D179 0.12844 0.00096 0.00445 0.01438 0.01801 0.14645 D180 -0.71958 0.00119 0.00941 0.02484 0.03507 -0.68451 D181 0.38207 -0.00130 -0.06223 -0.09959 -0.16188 0.22019 D182 -1.06654 -0.00105 -0.06162 -0.09885 -0.15980 -1.22634 D183 -0.41763 0.00002 0.00141 0.00107 0.00234 -0.41529 D184 2.37720 -0.00027 -0.00746 -0.01221 -0.02022 2.35698 D185 -2.07289 -0.00113 -0.00173 -0.01144 -0.01330 -2.08619 D186 0.72194 -0.00142 -0.01060 -0.02472 -0.03586 0.68608 D187 -0.38375 0.00130 0.05941 0.09516 0.15432 -0.22943 D188 1.04025 0.00100 0.05872 0.09295 0.15108 1.19133 D189 0.41560 0.00002 -0.00075 -0.00119 -0.00202 0.41359 D190 -1.51586 -0.00019 -0.00003 -0.00049 -0.00050 -1.51637 D191 -2.37799 0.00018 0.00834 0.01528 0.02394 -2.35405 D192 2.08174 0.00117 0.00133 0.00954 0.01011 2.09185 D193 0.15027 0.00095 0.00205 0.01025 0.01162 0.16189 D194 -0.71186 0.00133 0.01042 0.02601 0.03607 -0.67579 D195 0.34261 -0.00134 -0.06455 -0.10221 -0.16675 0.17586 D196 -1.07545 -0.00106 -0.06325 -0.10050 -0.16360 -1.23906 D197 0.00304 0.00014 0.00349 0.00695 0.01022 0.01326 D198 2.10740 0.00082 0.00872 0.02119 0.02984 2.13724 D199 -2.12388 -0.00066 -0.00336 -0.01111 -0.01481 -2.13869 D200 -0.01951 0.00002 0.00187 0.00314 0.00481 -0.01470 D201 1.02575 -0.00149 -0.02979 -0.05505 -0.08524 0.94051 D202 -1.67222 -0.00109 -0.01600 -0.03484 -0.05094 -1.72316 Item Value Threshold Converged? Maximum Force 0.008552 0.000450 NO RMS Force 0.001295 0.000300 NO Maximum Displacement 0.529178 0.001800 NO RMS Displacement 0.080906 0.001200 NO Predicted change in Energy=-1.134006D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.383881 -0.587925 2.339297 2 6 0 0.395422 0.990853 -3.222556 3 52 0 0.659851 0.291750 5.826630 4 6 0 1.089277 0.384625 -4.324503 5 48 0 3.598433 0.440461 5.894324 6 6 0 1.592216 -0.951207 -4.221780 7 48 0 -0.855631 2.809794 5.732588 8 6 0 1.432347 -1.637015 -3.036671 9 48 0 -0.678293 -2.124584 6.887312 10 6 0 0.787741 -1.030740 -1.927261 11 52 0 3.279526 -0.601196 1.808813 12 6 0 0.277636 0.296141 -2.033960 13 52 0 -1.222296 1.771587 1.595804 14 16 0 0.645680 -1.948418 -0.400660 15 52 0 -1.036039 -3.104754 2.954372 16 6 0 1.213325 1.134778 -5.609737 17 52 0 5.138050 2.734756 5.063726 18 8 0 0.298834 1.725653 -6.203298 19 52 0 5.315420 -1.848958 6.229158 20 8 0 2.500715 1.064084 -6.106790 21 48 0 4.203551 -2.706849 3.551908 22 1 0 -0.041189 1.979958 -3.311214 23 48 0 4.016990 2.139028 2.336081 24 1 0 2.063351 -1.437794 -5.071381 25 1 0 1.820655 -2.643059 -2.928853 26 52 0 -3.725518 2.961848 5.809709 27 52 0 0.262627 5.326021 4.882703 28 1 0 -0.212854 0.756309 -1.181020 29 52 0 0.673710 -4.620150 7.400494 30 52 0 -3.532414 -2.380664 7.226842 31 1 0 2.563916 1.547789 -6.959401 32 48 0 0.568769 3.933859 2.215834 33 48 0 -3.593665 1.423118 3.190248 34 48 0 -3.489522 -2.309145 4.219298 35 48 0 0.916336 -4.652712 4.386689 36 48 0 2.905651 4.420079 4.938875 37 48 0 3.219411 -3.547818 6.972193 38 52 0 3.155084 4.625794 1.388703 39 52 0 3.575644 -5.408949 3.926435 40 48 0 -4.049311 0.308742 6.632639 41 52 0 -5.552316 -0.544086 3.543412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.781599 0.000000 3 Te 3.607142 9.080002 0.000000 4 C 6.771238 1.436396 10.160636 0.000000 5 Cd 4.901953 9.678828 2.943122 10.522519 0.000000 6 C 6.681301 2.490454 10.167831 1.431065 10.406594 7 Cd 4.959365 9.223247 2.940420 10.526594 5.047632 8 C 5.576818 2.831158 9.103570 2.421412 9.421810 9 Cd 4.916704 10.633356 2.958774 11.624338 5.084867 10 C 4.308446 2.432805 7.866903 2.800170 8.440475 11 Te 2.943867 6.013930 4.878822 6.586851 4.228256 12 C 4.462985 1.381759 7.869878 2.431702 8.596872 13 Te 2.949556 5.142290 4.861304 6.505157 6.594589 14 S 3.070317 4.082284 6.617983 4.586547 7.352028 15 Te 2.954474 7.548346 4.760477 8.347140 6.533773 16 C 8.175746 2.527511 11.480745 1.493299 11.769207 17 Te 6.408186 9.705472 5.157962 10.490688 2.885152 18 O 8.850752 3.071495 12.120461 2.439883 12.605218 19 Te 6.406348 11.027502 5.139940 11.585721 2.881249 20 O 8.862647 3.571614 12.099248 2.372840 12.067337 21 Cd 4.533227 8.606289 5.169503 9.016306 3.969715 22 H 6.221172 1.084813 9.318889 2.202226 10.017925 23 Cd 4.542660 6.732941 5.183315 7.484170 3.965024 24 H 7.645982 3.478284 11.123298 2.197238 11.230806 25 H 5.834492 3.914443 9.306935 3.413154 9.514044 26 Te 6.444517 10.121699 5.134313 11.512019 7.746277 27 Te 6.438817 9.192744 5.137379 10.482051 6.001639 28 H 3.815192 2.143101 7.077046 3.422744 8.042771 29 Te 6.477543 12.017071 5.157907 12.755235 6.035921 30 Te 6.514551 11.661259 5.165025 12.745212 7.783530 31 H 9.786706 4.356209 12.987906 3.235769 12.942745 32 Cd 4.527246 6.186066 5.129435 7.459490 5.908806 33 Cd 4.537541 7.564637 5.130584 8.915150 7.746220 34 Cd 4.636836 9.020198 5.154170 10.060732 7.784931 35 Cd 4.582338 9.487981 5.156250 10.064270 5.950379 36 Cd 6.180392 9.201620 4.782764 10.266172 4.150927 37 Cd 6.185865 11.511184 4.754571 12.149771 4.148714 38 Te 5.980474 6.487854 6.686204 7.409170 6.165565 39 Te 5.995718 10.108380 6.679114 10.383906 6.171604 40 Cd 6.236184 10.832627 4.777671 12.102471 7.684429 41 Te 6.057247 9.138378 6.671036 10.338150 9.499070 6 7 8 9 10 6 C 0.000000 7 Cd 10.919090 0.000000 8 C 1.378540 10.094991 0.000000 9 Cd 11.399296 5.070791 10.157656 0.000000 10 C 2.432760 8.724887 1.419111 9.002358 0.000000 11 Te 6.271967 6.643071 5.288072 6.616358 4.511292 12 C 2.840872 8.241481 2.464929 9.293160 1.425555 13 Te 7.012800 4.280806 6.334470 6.593645 4.930038 14 S 4.060950 7.906405 2.768460 7.409351 1.786848 15 Te 7.939940 6.537041 6.643778 4.068997 5.608747 16 C 2.534032 11.650519 3.788334 13.052888 4.293159 17 Te 10.600938 6.031353 9.922754 7.795415 9.054174 18 O 3.572791 12.040495 4.756040 13.680029 5.110893 19 Te 11.130602 7.748059 10.048819 6.036036 9.364642 20 O 2.905173 12.429137 4.226461 13.752105 4.979059 21 Cd 8.386392 7.796412 7.227274 5.941073 6.670712 22 H 3.476906 9.118239 3.915249 11.011953 3.415663 23 Cd 7.644254 5.977343 7.057289 7.806265 6.217038 24 H 1.086534 11.970304 2.139602 12.288150 3.417361 25 H 2.141543 10.579067 1.083759 10.142517 2.160941 26 Te 12.009208 2.874947 11.225486 6.026491 9.806680 27 Te 11.138358 2.881702 10.609835 7.772728 9.330583 28 H 3.926845 7.240714 3.446465 8.579870 2.179819 29 Te 12.222195 7.766908 10.881592 2.884288 9.995193 30 Te 12.624426 6.028169 11.425479 2.885631 10.211936 31 H 3.831939 13.205020 5.177957 14.687741 5.926723 32 Cd 8.145808 3.957272 7.705141 7.751297 6.469964 33 Cd 9.352484 3.985372 8.567365 5.895241 7.169871 34 Cd 9.945846 5.952391 8.793500 3.880126 7.596676 35 Cd 9.394876 7.787188 8.029133 3.897100 7.280191 36 Cd 10.700160 4.167763 10.122665 7.711918 9.018914 37 Cd 11.605826 7.652569 10.345150 4.150289 9.562897 38 Te 8.063685 6.184904 7.859678 9.512996 6.971106 39 Te 9.497308 9.510316 8.204027 6.135946 7.823482 40 Cd 12.297672 4.155111 11.284064 4.165297 9.922862 41 Te 10.559749 6.172507 9.658028 6.118476 8.388171 11 12 13 14 15 11 Te 0.000000 12 C 4.958172 0.000000 13 Te 5.093316 4.195464 0.000000 14 S 3.692414 2.800209 4.616670 0.000000 15 Te 5.119005 6.178615 5.065482 3.927026 0.000000 16 C 7.894155 3.790119 7.632666 6.079704 9.817191 17 Te 5.017683 8.941343 7.308090 8.483692 8.756062 18 O 8.859609 4.407645 7.946190 6.876751 10.439236 19 Te 5.024064 9.912610 8.793067 8.109923 7.255499 20 O 8.126283 4.703165 8.584365 6.713884 10.582651 21 Cd 2.885477 7.458732 7.302229 5.371821 5.288542 22 H 6.626023 2.137350 5.051461 4.937130 8.130289 23 Cd 2.886293 6.039558 5.304068 5.963446 7.308394 24 H 7.036764 3.926987 8.096107 4.907765 8.763428 25 H 5.361249 3.438115 7.015779 2.873125 6.556386 26 Te 8.818906 9.200782 5.043792 9.043604 7.224258 27 Te 7.326826 8.552202 5.063862 8.998784 8.745454 28 H 4.793604 1.086205 3.124182 2.943058 5.717247 29 Te 7.362688 10.645925 8.839885 8.246026 4.998767 30 Te 8.883923 10.365531 7.367933 8.707589 5.001020 31 H 9.056038 5.572582 9.358260 7.675949 11.527738 32 Cd 5.299113 5.601651 2.875373 6.438411 7.256922 33 Cd 7.297052 6.599197 2.878729 6.498764 5.205643 34 Cd 7.385631 7.751273 5.354943 6.210800 2.872736 35 Cd 5.352092 8.131656 7.323551 5.505013 2.873930 36 Cd 5.928767 8.516676 5.935536 8.612542 8.723434 37 Cd 5.945308 10.224523 8.770997 7.971270 5.869246 38 Te 5.245322 6.224165 5.229804 7.260799 8.931865 39 Te 5.261796 8.885450 8.944952 6.267672 5.246126 40 Cd 8.820949 9.686722 5.958326 8.752429 5.853325 41 Te 9.000752 8.111806 5.282480 7.479506 5.225012 16 17 18 19 20 16 C 0.000000 17 Te 11.484172 0.000000 18 O 1.240058 12.303745 0.000000 19 Te 12.879801 4.732877 13.874795 0.000000 20 O 1.381822 11.598583 2.301145 12.983990 0.000000 21 Cd 10.374743 5.724504 11.404295 3.023226 10.507618 22 H 2.751608 9.875923 2.923087 11.591917 3.887847 23 Cd 8.485580 3.008607 9.322905 5.722412 8.645037 24 H 2.762335 11.383512 3.795017 11.766358 2.742764 25 H 4.672049 10.188588 5.667766 9.834283 4.929977 26 Te 12.575138 8.897803 12.729333 10.249797 13.578308 27 Te 11.338503 5.524235 11.656045 8.878286 11.997588 28 H 4.668057 8.458326 5.140499 9.605205 5.632175 29 Te 14.236449 8.915462 15.015756 5.531456 14.768046 30 Te 14.130044 10.296773 14.557093 8.919767 15.034982 31 H 1.953528 12.352759 2.394562 13.894127 0.982299 32 Cd 8.336058 5.516037 8.708089 8.489902 9.012996 33 Cd 10.031452 9.026248 10.172600 9.965603 11.122289 34 Cd 11.427480 10.029407 11.800921 9.043136 12.405229 35 Cd 11.554729 8.535568 12.377911 5.532419 12.054257 36 Cd 11.177227 2.799912 11.755997 6.839053 11.551338 37 Cd 13.574095 6.840625 14.489059 2.798478 13.886899 38 Te 8.058275 4.584100 8.614376 8.367764 8.324446 39 Te 11.804215 8.369855 12.816065 4.582890 11.988379 40 Cd 13.351159 9.630921 13.626272 9.618557 14.344562 41 Te 11.505330 11.284772 11.592499 11.270475 12.671382 21 22 23 24 25 21 Cd 0.000000 22 H 9.332011 0.000000 23 Cd 4.999556 6.956008 0.000000 24 H 8.975080 4.382728 8.454634 0.000000 25 H 6.905253 4.998495 7.443908 2.470221 0.000000 26 Te 10.005095 9.885829 8.525817 13.086862 11.770194 27 Te 9.045932 8.855999 5.544137 12.168631 11.267390 28 H 7.341574 2.462623 5.672168 5.012993 4.329639 29 Te 5.561664 12.602111 9.083628 12.946279 10.579214 30 Te 8.570688 11.927041 10.066810 13.544293 11.483133 31 H 11.457660 4.503623 9.426928 3.567758 5.861823 32 Cd 7.687375 5.893897 3.889229 9.175615 8.443392 33 Cd 8.830855 7.429615 7.691827 10.413509 9.126448 34 Cd 7.732202 9.327165 8.926392 10.858653 8.910978 35 Cd 3.910117 10.206218 7.742530 10.055169 7.640265 36 Cd 7.375726 9.094065 3.634943 11.628816 10.628560 37 Cd 3.657063 12.121728 7.380371 12.281545 10.040210 38 Te 7.716631 6.269436 2.797215 8.927019 8.559101 39 Te 2.799264 10.957235 7.726316 9.950768 7.597704 40 Cd 9.310984 10.850725 9.320707 13.319126 11.601369 41 Te 9.992725 9.150367 10.011412 11.533072 10.032776 26 27 28 29 30 26 Te 0.000000 27 Te 4.727997 0.000000 28 H 8.128561 7.607700 0.000000 29 Te 8.909012 10.268134 10.165368 0.000000 30 Te 5.530641 8.904511 9.568293 4.768326 0.000000 31 H 14.304081 12.641456 6.459612 15.742394 15.932592 32 Cd 5.683454 3.023910 4.716606 10.003139 9.044508 33 Cd 3.040830 5.741781 5.566193 8.512212 5.546765 34 Cd 5.510759 8.533141 7.021182 5.726540 3.008700 35 Cd 9.030687 10.012416 7.844231 3.023731 5.746307 36 Cd 6.845232 2.794541 7.784691 9.631557 9.640208 37 Cd 9.589534 9.584026 9.837725 2.795341 6.856693 38 Te 8.346059 4.589626 5.737544 11.304262 11.309154 39 Te 11.266052 11.275198 8.857156 4.594835 8.401648 40 Cd 2.796610 6.843112 8.716192 6.869535 2.802350 41 Te 4.556848 8.370509 7.247147 8.381813 4.584832 31 32 33 34 35 31 H 0.000000 32 Cd 9.688079 0.000000 33 Cd 11.872100 4.957738 0.000000 34 Cd 13.284705 7.710946 3.872928 0.000000 35 Cd 13.034359 8.863555 7.660763 4.993187 0.000000 36 Cd 12.244828 3.621103 7.367536 9.311203 9.304720 37 Cd 14.848711 9.253343 9.242906 7.356802 3.634525 38 Te 8.917087 2.802133 7.684291 10.012814 10.004528 39 Te 12.958443 9.962706 9.930665 7.720824 2.802793 40 Cd 15.166199 7.346857 3.646848 3.604291 7.370072 41 Te 13.437197 7.699489 2.798380 2.797744 7.709435 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.229229 0.000000 38 Te 3.564864 9.898860 0.000000 39 Te 9.903723 3.587109 10.359200 0.000000 40 Cd 8.254904 8.235452 9.901471 9.907344 0.000000 41 Te 9.905931 9.885451 10.353224 10.350520 3.539727 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 0.395823 0.038900 1.748933 2 6 0 4.411511 -0.927791 5.794503 3 52 0 -0.616733 -0.028952 -1.712512 4 6 0 4.832001 -0.065466 6.863529 5 48 0 0.748984 2.456014 -2.501006 6 6 0 4.013638 1.033188 7.277277 7 48 0 0.625754 -2.589856 -2.450123 8 6 0 2.830771 1.274258 6.611629 9 48 0 -3.531643 0.034723 -1.208933 10 6 0 2.428126 0.455010 5.525082 11 52 0 1.928961 2.544793 1.558295 12 6 0 3.238765 -0.645613 5.120484 13 52 0 1.813529 -2.546152 1.662367 14 16 0 0.907164 0.837960 4.669015 15 52 0 -2.401334 0.064931 2.699803 16 6 0 6.097870 -0.372957 7.593575 17 52 0 3.544557 2.635893 -3.191304 18 8 0 6.436272 -1.480461 8.037042 19 52 0 -0.359288 5.088273 -2.120814 20 8 0 6.865223 0.763672 7.762923 21 48 0 -0.112029 4.447476 0.823356 22 1 0 4.995704 -1.797581 5.513426 23 48 0 4.007198 1.856246 -0.322536 24 1 0 4.295634 1.651973 8.124708 25 1 0 2.203055 2.111063 6.894936 26 52 0 -0.561701 -5.157930 -1.939957 27 52 0 3.410077 -2.886377 -3.131169 28 1 0 2.927046 -1.268107 4.286714 29 52 0 -5.043679 2.457423 -0.804717 30 52 0 -5.147841 -2.309321 -0.739648 31 1 0 7.686309 0.549943 8.257947 32 48 0 3.880122 -2.030541 -0.269240 33 48 0 -0.300703 -4.379828 0.988026 34 48 0 -3.538042 -2.415149 1.799964 35 48 0 -3.419843 2.576317 1.743217 36 48 0 3.872884 -0.139732 -3.357472 37 48 0 -2.914611 4.128250 -1.504247 38 52 0 5.950022 -0.151456 -0.460298 39 52 0 -2.575194 5.244901 1.887691 40 48 0 -3.084450 -4.104037 -1.351674 41 52 0 -2.794524 -5.102289 2.031978 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0103453 0.0099881 0.0079058 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3943.8517130118 Hartrees. Warning! Te atom 17 may be hypervalent but has no d functions. Warning! Te atom 19 may be hypervalent but has no d functions. Warning! Te atom 26 may be hypervalent but has no d functions. Warning! Te atom 27 may be hypervalent but has no d functions. Warning! Te atom 29 may be hypervalent but has no d functions. Warning! Te atom 30 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15975 LenP2D= 42655. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7631 S= 0.5065 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) = -1160.80916829 A.U. after 22 cycles Convg = 0.3790D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7646 S= 0.5073 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7646, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15975 LenP2D= 42655. 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 -0.002468881 -0.000446544 -0.001011698 2 6 0.009058384 -0.004009324 -0.023560841 3 52 0.000696793 0.000537243 0.001361456 4 6 -0.007025704 -0.001154273 0.006337961 5 48 0.000055066 -0.000008078 0.000606181 6 6 -0.003537284 0.022128749 -0.012774372 7 48 -0.000074918 0.000104342 0.000374523 8 6 -0.000633270 -0.008977545 0.013681785 9 48 0.000035839 0.000208314 0.000503453 10 6 -0.000309144 0.004452815 0.004966526 11 52 0.001169941 -0.000763783 -0.001726411 12 6 -0.000652825 -0.010034431 0.010220462 13 52 -0.000366904 -0.000051170 -0.001397838 14 16 0.000835167 -0.002198854 0.003370572 15 52 -0.000315397 -0.001384248 -0.001300820 16 6 -0.003392856 -0.007391283 0.004680031 17 52 -0.000837745 -0.001463876 0.003607080 18 8 0.000367295 0.005245963 0.001256291 19 52 -0.001076835 0.002910425 0.002138588 20 8 0.002385090 -0.000430957 -0.002788214 21 48 0.000920929 0.001883278 -0.000316676 22 1 0.002225428 0.001445318 -0.003166338 23 48 0.001350000 -0.002392255 0.000442306 24 1 0.001972886 0.003883604 0.000062809 25 1 -0.000924000 -0.002035595 0.000157143 26 52 0.002792293 0.000764800 0.002032351 27 52 -0.000871222 -0.001319254 0.002939110 28 1 -0.000707105 -0.001382560 -0.000064826 29 52 -0.001174214 0.002735740 0.002275399 30 52 0.002898424 0.000869824 0.002755183 31 1 0.001468945 0.000837483 -0.003038911 32 48 -0.003128294 0.000133373 0.000820340 33 48 0.001464972 0.003085480 0.000032273 34 48 0.001752826 -0.002558392 0.000330156 35 48 -0.002334894 0.000137507 0.000246865 36 48 0.002211936 0.003090300 -0.007678004 37 48 0.002435576 -0.006337893 -0.005463184 38 52 0.000574676 0.001486907 0.001323871 39 52 0.000555685 -0.000153012 0.001831162 40 48 -0.006269510 -0.001979702 -0.005680594 41 52 -0.001127148 0.000531568 0.001614854 ------------------------------------------------------------------- Cartesian Forces: Max 0.023560841 RMS 0.004529802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021010753 RMS 0.002284948 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.00D-02 DEPred=-1.13D-02 R= 8.84D-01 SS= 1.41D+00 RLast= 1.01D+00 DXNew= 5.0454D+00 3.0336D+00 Trust test= 8.84D-01 RLast= 1.01D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00067 0.00231 0.00235 0.00239 0.00245 Eigenvalues --- 0.00249 0.00276 0.00295 0.00314 0.00439 Eigenvalues --- 0.00470 0.00479 0.00655 0.00710 0.01281 Eigenvalues --- 0.01324 0.01373 0.01479 0.01556 0.01827 Eigenvalues --- 0.01973 0.02132 0.02204 0.02405 0.02631 Eigenvalues --- 0.02728 0.02896 0.03135 0.03190 0.03382 Eigenvalues --- 0.03662 0.03972 0.04475 0.04616 0.04772 Eigenvalues --- 0.05463 0.05685 0.05714 0.05865 0.06049 Eigenvalues --- 0.06116 0.06360 0.06509 0.06603 0.06678 Eigenvalues --- 0.06770 0.06915 0.06919 0.07009 0.07023 Eigenvalues --- 0.07046 0.07098 0.07230 0.07371 0.07553 Eigenvalues --- 0.07629 0.07785 0.07803 0.07895 0.07932 Eigenvalues --- 0.08124 0.08173 0.08202 0.08310 0.08330 Eigenvalues --- 0.08387 0.08580 0.08702 0.08871 0.08949 Eigenvalues --- 0.09339 0.09827 0.10024 0.10173 0.10792 Eigenvalues --- 0.11123 0.12102 0.12723 0.12938 0.13289 Eigenvalues --- 0.13599 0.14749 0.14989 0.15198 0.15457 Eigenvalues --- 0.15831 0.15899 0.16023 0.16067 0.16122 Eigenvalues --- 0.16200 0.16569 0.17701 0.18025 0.20608 Eigenvalues --- 0.21855 0.22737 0.23585 0.24491 0.25055 Eigenvalues --- 0.25100 0.25442 0.27321 0.27953 0.28053 Eigenvalues --- 0.28522 0.28668 0.34103 0.37179 0.37196 Eigenvalues --- 0.37230 0.37412 0.40008 0.53330 0.59742 Eigenvalues --- 0.66896 0.84592 RFO step: Lambda=-1.30037351D-02 EMin= 6.71199703D-04 Quartic linear search produced a step of 0.57438. Iteration 1 RMS(Cart)= 0.07066613 RMS(Int)= 0.01828661 Iteration 2 RMS(Cart)= 0.03465901 RMS(Int)= 0.00252003 Iteration 3 RMS(Cart)= 0.00296829 RMS(Int)= 0.00122071 Iteration 4 RMS(Cart)= 0.00001492 RMS(Int)= 0.00122067 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.81651 0.00259 0.06197 0.07548 0.13516 6.95167 R2 5.56310 0.00024 -0.00471 0.01302 0.00880 5.57191 R3 5.57385 -0.00053 -0.02317 -0.00866 -0.03118 5.54267 R4 5.80206 0.00053 -0.02727 -0.01085 -0.03812 5.76394 R5 5.58315 -0.00003 -0.01191 0.00766 -0.00416 5.57899 R6 2.71440 -0.01741 0.03732 -0.02915 0.00815 2.72255 R7 2.61115 0.01795 -0.02299 0.03114 0.00808 2.61922 R8 2.05000 0.00068 -0.00379 -0.00211 -0.00590 2.04410 R9 5.56169 -0.00045 -0.00561 0.00030 -0.00571 5.55599 R10 5.55659 -0.00026 0.00363 0.00794 0.01134 5.56793 R11 5.59127 -0.00055 -0.00155 0.00254 0.00104 5.59232 R12 2.70432 -0.01363 0.02365 -0.02990 -0.00617 2.69815 R13 2.82193 -0.00090 -0.01275 0.00548 -0.00727 2.81466 R14 5.45215 -0.00012 -0.00342 0.00346 -0.00007 5.45208 R15 5.44477 -0.00006 -0.00321 0.00442 0.00117 5.44594 R16 2.60506 0.02101 -0.02623 0.03450 0.00835 2.61341 R17 2.05325 -0.00093 -0.00117 -0.00416 -0.00533 2.04792 R18 5.43286 -0.00012 -0.00674 0.00095 -0.00587 5.42699 R19 5.44563 0.00005 -0.00660 0.00163 -0.00522 5.44041 R20 2.68173 0.00207 -0.01649 0.02165 0.00516 2.68689 R21 2.04801 0.00158 -0.00216 -0.00099 -0.00315 2.04486 R22 5.45052 0.00001 -0.00333 0.00424 0.00093 5.45145 R23 5.45305 -0.00017 -0.00349 0.00303 -0.00045 5.45260 R24 2.69391 -0.00270 0.00726 0.00630 0.01349 2.70740 R25 3.37665 0.00478 -0.00968 0.00635 -0.00334 3.37331 R26 5.45276 -0.00017 -0.00602 -0.00040 -0.00606 5.44670 R27 5.45430 -0.00002 -0.01125 -0.00556 -0.01664 5.43766 R28 2.05263 -0.00032 0.00056 -0.00290 -0.00233 2.05030 R29 5.43367 -0.00014 -0.00249 0.00480 0.00254 5.43620 R30 5.44001 -0.00013 -0.00210 0.00408 0.00217 5.44217 R31 5.42868 -0.00014 -0.01139 -0.00565 -0.01688 5.41180 R32 5.43094 -0.00039 -0.00715 -0.00156 -0.00860 5.42234 R33 2.34337 0.00163 -0.00568 0.00530 -0.00038 2.34299 R34 2.61127 0.00567 0.00241 0.01239 0.01481 2.62607 R35 5.68544 -0.00016 -0.02677 -0.01647 -0.04275 5.64269 R36 5.29107 0.00098 0.00937 0.01881 0.02745 5.31852 R37 5.71307 -0.00060 -0.03126 -0.02271 -0.05310 5.65997 R38 5.28836 0.00108 0.00849 0.01966 0.02690 5.31526 R39 1.85628 0.00314 -0.00766 -0.00114 -0.00880 1.84747 R40 5.28984 0.00117 -0.00220 0.00960 0.00851 5.29835 R41 7.34958 0.00106 0.05212 0.05567 0.10568 7.45526 R42 5.28597 0.00136 0.00347 0.01212 0.01763 5.30360 R43 5.74634 -0.00091 -0.03401 -0.02679 -0.06013 5.68621 R44 5.28483 0.00124 0.01290 0.02370 0.03578 5.32060 R45 5.71436 -0.00082 -0.03400 -0.02595 -0.05952 5.65484 R46 5.28092 0.00122 0.01205 0.02316 0.03454 5.31546 R47 5.71402 -0.00054 -0.03126 -0.02205 -0.05265 5.66138 R48 5.28243 0.00111 0.00797 0.01973 0.02646 5.30889 R49 5.68562 -0.00011 -0.02762 -0.01658 -0.04354 5.64208 R50 5.29567 0.00102 0.01046 0.02027 0.02984 5.32552 R51 5.29526 0.00120 0.00265 0.00964 0.01379 5.30906 R52 7.31877 0.00112 0.05252 0.05531 0.10544 7.42422 R53 5.28817 0.00128 0.00304 0.01045 0.01517 5.30334 R54 5.28697 0.00144 0.00544 0.01357 0.02118 5.30815 R55 5.29651 0.00118 -0.00187 0.00987 0.00888 5.30539 A1 1.67102 0.00006 0.00711 0.00415 0.01107 1.68209 A2 1.66119 0.00007 0.00172 -0.00098 0.00049 1.66168 A3 2.87358 -0.00066 -0.00792 -0.00959 -0.01809 2.85549 A4 1.61406 0.00008 0.00448 0.00226 0.00692 1.62097 A5 2.08726 0.00005 0.00568 0.00503 0.01053 2.09780 A6 1.32154 -0.00052 -0.02033 -0.01585 -0.03711 1.28443 A7 2.10180 -0.00014 -0.01300 -0.00889 -0.02205 2.07975 A8 1.74767 0.00058 0.00579 0.01007 0.01581 1.76348 A9 2.06261 0.00003 0.00388 0.00236 0.00629 2.06890 A10 1.41951 -0.00025 -0.00052 -0.00067 -0.00019 1.41932 A11 2.08162 0.00467 -0.01430 0.00938 -0.00499 2.07664 A12 2.11359 -0.00623 0.01307 -0.01763 -0.00465 2.10894 A13 2.08795 0.00156 0.00133 0.00828 0.00951 2.09746 A14 1.68197 0.00010 -0.00776 -0.00271 -0.01002 1.67195 A15 1.70973 -0.00002 -0.00520 -0.00049 -0.00510 1.70463 A16 1.68386 0.00007 -0.00930 -0.00293 -0.01210 1.67176 A17 2.06243 0.00004 0.00556 0.00314 0.00838 2.07081 A18 2.07668 -0.00015 -0.00326 -0.00497 -0.00890 2.06779 A19 2.06886 0.00005 0.00725 0.00431 0.01117 2.08004 A20 2.10442 -0.00131 0.01346 -0.00068 0.01276 2.11718 A21 2.08103 -0.00062 -0.00426 -0.00534 -0.00990 2.07113 A22 2.09613 0.00197 -0.00736 0.00554 -0.00210 2.09403 A23 2.17289 -0.00015 -0.00138 -0.00178 -0.00345 2.16944 A24 2.16219 0.00003 0.00547 0.00473 0.00985 2.17205 A25 1.92551 0.00002 -0.00575 -0.00631 -0.01173 1.91377 A26 2.07754 0.00402 -0.01717 0.01093 -0.00749 2.07005 A27 2.11098 -0.00498 0.01352 -0.01805 -0.00615 2.10483 A28 2.09406 0.00100 0.00552 0.01019 0.01410 2.10816 A29 2.16388 0.00001 -0.00315 -0.00289 -0.00645 2.15743 A30 2.16178 -0.00004 -0.00255 -0.00250 -0.00540 2.15638 A31 1.92741 -0.00007 0.00412 0.00190 0.00651 1.93392 A32 2.10855 -0.00140 0.00515 -0.00371 0.00125 2.10980 A33 2.10109 0.00124 -0.00366 0.00615 0.00205 2.10314 A34 2.07323 0.00016 -0.00132 -0.00132 -0.00308 2.07015 A35 2.16324 0.00009 0.00560 0.00499 0.01026 2.17350 A36 2.16757 -0.00017 -0.00192 -0.00183 -0.00397 2.16361 A37 1.94541 0.00003 -0.00373 -0.00461 -0.00785 1.93756 A38 2.09633 -0.00702 0.02189 -0.01821 0.00368 2.10001 A39 2.07671 0.00205 0.00037 0.00799 0.00835 2.08506 A40 2.11008 0.00498 -0.02220 0.01012 -0.01208 2.09800 A41 1.78178 0.00005 0.00641 0.00383 0.00910 1.79088 A42 1.78659 -0.00025 -0.00493 -0.00552 -0.01090 1.77569 A43 2.09513 -0.00095 -0.02124 -0.02204 -0.04302 2.05211 A44 2.09654 0.00109 -0.00810 0.00252 -0.00570 2.09083 A45 2.09551 0.00048 0.00496 0.00200 0.00695 2.10246 A46 2.09109 -0.00157 0.00339 -0.00457 -0.00120 2.08989 A47 1.78034 0.00002 0.00087 0.00005 0.00063 1.78096 A48 1.78455 0.00006 0.00241 0.00191 0.00387 1.78842 A49 2.07683 -0.00107 -0.01926 -0.02121 -0.04060 2.03623 A50 2.14318 0.00308 -0.00153 0.01406 0.01253 2.15571 A51 1.84025 -0.00019 -0.00116 -0.00209 -0.00389 1.83636 A52 1.80915 0.00015 0.00865 0.00558 0.01330 1.82244 A53 2.10589 -0.00096 -0.02056 -0.02196 -0.04204 2.06385 A54 2.20194 -0.00118 0.00252 -0.00085 0.00162 2.20356 A55 1.94044 0.00417 -0.00724 0.00757 0.00028 1.94072 A56 2.14036 -0.00294 0.00468 -0.00715 -0.00251 2.13784 A57 1.47535 0.00007 0.00396 0.00434 0.00806 1.48342 A58 1.63686 0.00188 0.00686 0.01320 0.01917 1.65603 A59 1.35069 0.00041 -0.00603 -0.00395 -0.01341 1.33728 A60 1.47405 0.00001 0.00343 0.00451 0.00787 1.48192 A61 1.63774 0.00195 0.00822 0.01337 0.02116 1.65890 A62 1.35657 0.00075 -0.00781 -0.00440 -0.01684 1.33973 A63 1.92513 0.00263 -0.00824 0.01043 0.00218 1.92732 A64 2.03271 0.00086 0.01495 0.01641 0.03142 2.06413 A65 2.36514 0.00013 0.01183 0.00962 0.01893 2.38407 A66 1.81103 -0.00114 -0.03268 -0.03164 -0.06267 1.74836 A67 2.03623 0.00063 0.01367 0.01532 0.02942 2.06565 A68 1.77823 0.00001 -0.00070 0.00072 0.00033 1.77856 A69 2.35100 0.00128 0.01913 0.01746 0.03333 2.38433 A70 1.84109 -0.00015 -0.00863 -0.00739 -0.01624 1.82485 A71 1.81918 -0.00203 -0.03982 -0.03816 -0.07617 1.74301 A72 1.47751 -0.00001 0.00144 0.00211 0.00316 1.48067 A73 1.64416 0.00174 0.00805 0.01351 0.02057 1.66473 A74 1.34739 0.00051 -0.01505 -0.01032 -0.02849 1.31890 A75 1.46801 -0.00003 0.00205 0.00265 0.00416 1.47217 A76 1.64889 0.00172 0.00825 0.01372 0.02098 1.66987 A77 1.34152 0.00055 -0.01411 -0.00959 -0.02709 1.31443 A78 1.44001 -0.00004 0.00065 0.00279 0.00331 1.44333 A79 1.63856 0.00191 0.00764 0.01290 0.01979 1.65835 A80 1.34728 0.00079 -0.00799 -0.00446 -0.01695 1.33033 A81 1.43657 0.00008 0.00031 0.00222 0.00229 1.43886 A82 1.64318 0.00196 0.00570 0.01211 0.01653 1.65971 A83 1.33652 0.00050 -0.00699 -0.00408 -0.01400 1.32252 A84 1.78431 -0.00023 -0.01013 -0.00782 -0.01782 1.76649 A85 2.06385 0.00081 0.01424 0.01589 0.03085 2.09470 A86 2.34195 0.00114 0.01052 0.01063 0.01749 2.35944 A87 1.84934 -0.00014 0.00490 0.00339 0.00776 1.85710 A88 1.81325 -0.00210 -0.02988 -0.03073 -0.05869 1.75456 A89 2.03934 0.00079 0.01501 0.01670 0.03220 2.07154 A90 1.81488 -0.00030 -0.01073 -0.00857 -0.01914 1.79574 A91 2.39141 0.00091 0.01062 0.00971 0.01639 2.40780 A92 1.83374 -0.00004 0.00509 0.00423 0.00889 1.84264 A93 1.78919 -0.00184 -0.03104 -0.03063 -0.05934 1.72985 A94 2.03280 0.00063 0.01393 0.01586 0.03010 2.06290 A95 1.74453 0.00003 -0.00230 -0.00078 -0.00271 1.74183 A96 2.34347 0.00115 0.01879 0.01644 0.03131 2.37478 A97 1.86306 -0.00026 -0.00819 -0.00755 -0.01605 1.84701 A98 1.81932 -0.00195 -0.04156 -0.03939 -0.07877 1.74055 A99 2.02243 0.00091 0.01393 0.01620 0.03023 2.05266 A100 2.35753 0.00010 0.01183 0.00921 0.01813 2.37566 A101 1.81596 -0.00121 -0.03310 -0.03225 -0.06364 1.75232 A102 2.82438 -0.00352 -0.00739 -0.02300 -0.03357 2.79081 A103 2.84267 -0.00392 -0.01278 -0.02664 -0.04175 2.80092 A104 1.54514 0.00024 0.00979 0.01122 0.01928 1.56442 A105 2.82884 -0.00364 -0.00512 -0.02164 -0.03021 2.79863 D1 0.00374 0.00000 0.00313 0.00166 0.00468 0.00842 D2 2.09264 0.00006 0.00593 0.00418 0.01008 2.10272 D3 -2.09459 0.00012 0.01007 0.00786 0.01786 -2.07673 D4 -2.09929 -0.00007 -0.00404 -0.00397 -0.00802 -2.10731 D5 -0.01039 -0.00001 -0.00124 -0.00145 -0.00262 -0.01301 D6 2.08557 0.00004 0.00290 0.00223 0.00516 2.09073 D7 0.96801 -0.00046 -0.03902 -0.02814 -0.06675 0.90126 D8 3.05690 -0.00040 -0.03622 -0.02562 -0.06135 2.99556 D9 -1.13032 -0.00034 -0.03208 -0.02194 -0.05356 -1.18389 D10 2.11412 -0.00012 -0.00866 -0.00654 -0.01532 2.09881 D11 -2.08016 -0.00006 -0.00586 -0.00402 -0.00992 -2.09008 D12 0.01580 0.00000 -0.00172 -0.00034 -0.00213 0.01366 D13 1.08819 -0.00065 -0.01544 -0.01513 -0.03059 1.05760 D14 -1.09044 0.00048 0.00741 0.00989 0.01746 -1.07298 D15 2.82114 -0.00052 -0.00825 -0.01284 -0.02121 2.79993 D16 0.64251 0.00061 0.01460 0.01219 0.02684 0.66935 D17 -1.82695 -0.00014 -0.01374 -0.01091 -0.02584 -1.85280 D18 2.27760 0.00099 0.00911 0.01411 0.02220 2.29981 D19 -0.59229 -0.00076 -0.02305 -0.01880 -0.04135 -0.63363 D20 -2.77092 0.00037 -0.00020 0.00622 0.00670 -2.76422 D21 1.08098 -0.00055 -0.00863 -0.00977 -0.01876 1.06222 D22 -1.07608 0.00059 0.01123 0.01275 0.02397 -1.05211 D23 -0.65762 -0.00067 -0.01891 -0.01497 -0.03405 -0.69167 D24 -2.81468 0.00047 0.00094 0.00755 0.00869 -2.80599 D25 -2.04064 -0.00039 0.00088 -0.00255 -0.00059 -2.04123 D26 2.08548 0.00075 0.02073 0.01997 0.04215 2.12763 D27 2.74975 -0.00042 -0.00205 -0.00738 -0.00964 2.74011 D28 0.59269 0.00073 0.01781 0.01514 0.03309 0.62578 D29 -2.45631 0.00005 -0.01193 -0.00666 -0.01889 -2.47519 D30 -1.45239 -0.00026 -0.05071 -0.03346 -0.08392 -1.53631 D31 0.61012 -0.00035 -0.04733 -0.03126 -0.07870 0.53141 D32 2.65666 -0.00040 -0.04391 -0.02974 -0.07350 2.58316 D33 1.09698 -0.00047 -0.00767 -0.01069 -0.01838 1.07860 D34 -1.13176 0.00067 0.01213 0.01289 0.02527 -1.10650 D35 2.80983 -0.00037 0.00186 -0.00563 -0.00443 2.80540 D36 0.58108 0.00077 0.02166 0.01795 0.03922 0.62030 D37 -0.59984 -0.00060 -0.01245 -0.01107 -0.02349 -0.62333 D38 -2.82859 0.00054 0.00735 0.01251 0.02016 -2.80843 D39 -2.29118 -0.00113 -0.01841 -0.02197 -0.04088 -2.33206 D40 1.76326 0.00001 0.00140 0.00161 0.00277 1.76603 D41 0.05817 -0.00098 -0.00142 0.01406 0.01227 0.07045 D42 3.13909 -0.00021 0.02360 0.00525 0.02874 -3.11536 D43 -3.07685 -0.00097 0.01452 0.00988 0.02427 -3.05258 D44 0.00406 -0.00019 0.03954 0.00107 0.04074 0.04480 D45 -0.04918 0.00077 -0.00583 0.01303 0.00724 -0.04194 D46 3.10293 0.00079 -0.01914 0.01877 -0.00013 3.10280 D47 3.08594 0.00073 -0.02168 0.01705 -0.00473 3.08121 D48 -0.04513 0.00075 -0.03499 0.02279 -0.01210 -0.05723 D49 1.44051 -0.00026 -0.00710 -0.01026 -0.01708 1.42343 D50 -1.45211 0.00025 0.00296 0.00878 0.01198 -1.44013 D51 -0.34989 -0.00030 0.00199 -0.00887 -0.00729 -0.35719 D52 3.04067 0.00021 0.01205 0.01017 0.02177 3.06244 D53 -3.07907 -0.00016 -0.02337 -0.01636 -0.03875 -3.11781 D54 0.31150 0.00036 -0.01331 0.00268 -0.00969 0.30181 D55 1.43037 -0.00023 -0.00205 -0.00666 -0.00883 1.42154 D56 -1.42477 0.00023 0.00485 0.00931 0.01392 -1.41086 D57 -3.07866 -0.00012 -0.01258 -0.00929 -0.02136 -3.10002 D58 0.34938 0.00034 -0.00568 0.00668 0.00139 0.35077 D59 -0.34762 -0.00031 0.00988 -0.00406 0.00551 -0.34211 D60 3.08042 0.00015 0.01678 0.01191 0.02826 3.10868 D61 1.49049 -0.00024 0.00047 -0.00751 -0.00698 1.48351 D62 -1.51363 0.00027 0.00120 0.00703 0.00817 -1.50545 D63 -0.27203 -0.00036 0.01586 -0.00154 0.01349 -0.25854 D64 3.00704 0.00014 0.01659 0.01301 0.02864 3.03568 D65 -2.99968 -0.00021 -0.00914 -0.00876 -0.01744 -3.01712 D66 0.27939 0.00029 -0.00841 0.00578 -0.00229 0.27710 D67 -0.02947 0.00064 0.02768 -0.05348 -0.02567 -0.05514 D68 3.07488 0.00169 -0.04813 0.04176 -0.00640 3.06848 D69 -3.10986 -0.00005 0.00224 -0.04421 -0.04208 3.13124 D70 -0.00551 0.00100 -0.07357 0.05103 -0.02282 -0.02832 D71 -0.82452 0.00395 0.16759 0.18247 0.35026 -0.47426 D72 2.34888 0.00225 0.16946 0.19766 0.36732 2.71621 D73 2.25669 0.00460 0.19376 0.17348 0.36704 2.62372 D74 -0.85309 0.00290 0.19563 0.18867 0.38410 -0.46899 D75 -1.13149 0.00007 -0.00597 0.00013 -0.00598 -1.13747 D76 0.21119 0.00027 -0.01251 -0.00496 -0.02087 0.19032 D77 1.79020 -0.00039 -0.01361 -0.01537 -0.02878 1.76142 D78 3.13288 -0.00018 -0.02015 -0.02046 -0.04367 3.08921 D79 1.13599 0.00008 0.00610 0.00001 0.00570 1.14169 D80 -0.21240 -0.00046 0.01463 0.00557 0.02431 -0.18809 D81 -1.78732 0.00056 0.01463 0.01637 0.03056 -1.75676 D82 -3.13571 0.00002 0.02316 0.02194 0.04917 -3.08654 D83 -0.00753 -0.00031 -0.04598 0.06526 0.01974 0.01221 D84 -3.12210 -0.00074 -0.00875 0.01605 0.00786 -3.11424 D85 -3.11226 -0.00122 0.02953 -0.02842 0.00088 -3.11138 D86 0.05636 -0.00165 0.06675 -0.07764 -0.01100 0.04536 D87 -1.09786 -0.00002 -0.00403 0.00220 -0.00180 -1.09966 D88 0.24086 0.00030 -0.01999 -0.00955 -0.03262 0.20824 D89 1.79066 -0.00042 -0.01090 -0.01244 -0.02345 1.76720 D90 3.12938 -0.00010 -0.02685 -0.02418 -0.05428 3.07510 D91 1.11842 0.00004 0.00292 -0.00291 0.00010 1.11851 D92 -0.21285 -0.00030 0.01800 0.00823 0.02970 -0.18315 D93 -1.77047 0.00043 0.00988 0.01178 0.02192 -1.74855 D94 -3.10173 0.00009 0.02495 0.02291 0.05152 -3.05021 D95 0.01633 0.00008 0.03737 -0.03913 -0.00124 0.01509 D96 -3.11326 -0.00071 0.03272 -0.03017 0.00298 -3.11028 D97 3.13132 0.00053 0.00078 0.00943 0.01050 -3.14137 D98 0.00174 -0.00027 -0.00386 0.01839 0.01471 0.01645 D99 -1.18174 -0.00011 -0.00952 -0.00154 -0.01092 -1.19266 D100 0.15389 0.00040 -0.01870 -0.00774 -0.03078 0.12310 D101 1.83775 -0.00058 -0.01014 -0.01437 -0.02431 1.81344 D102 -3.10981 -0.00007 -0.01932 -0.02057 -0.04417 3.12920 D103 1.18428 -0.00002 0.01011 0.00174 0.01205 1.19633 D104 -0.13935 -0.00022 0.01806 0.00755 0.02863 -0.11072 D105 -1.83485 0.00043 0.01011 0.01404 0.02416 -1.81069 D106 3.12470 0.00023 0.01806 0.01985 0.04074 -3.11774 D107 0.01296 -0.00064 -0.01103 -0.00190 -0.01251 0.00044 D108 -3.13913 -0.00064 0.00227 -0.00759 -0.00515 3.13890 D109 -3.14088 0.00015 -0.00601 -0.01106 -0.01661 3.12569 D110 -0.00978 0.00014 0.00730 -0.01674 -0.00925 -0.01903 D111 2.69503 0.00005 -0.00056 -0.02025 -0.02085 2.67418 D112 -0.43445 -0.00067 -0.00578 -0.01102 -0.01676 -0.45121 D113 -1.69399 0.00042 0.01335 0.00988 0.02343 -1.67056 D114 0.96567 -0.00030 -0.01316 -0.01509 -0.02941 0.93625 D115 0.26317 -0.00029 0.00171 -0.00456 -0.00317 0.26000 D116 2.92282 -0.00101 -0.02479 -0.02952 -0.05601 2.86681 D117 1.69270 -0.00012 -0.00690 -0.00382 -0.01047 1.68223 D118 -0.30170 -0.00024 -0.00230 -0.00236 -0.00453 -0.30623 D119 -0.96265 0.00081 0.02491 0.02233 0.04974 -0.91291 D120 -0.26188 0.00043 -0.00096 0.00570 0.00495 -0.25693 D121 -2.25629 0.00032 0.00363 0.00715 0.01089 -2.24539 D122 -2.91724 0.00136 0.03085 0.03185 0.06517 -2.85207 D123 0.33160 0.00027 0.00842 0.00597 0.01392 0.34552 D124 -1.69022 0.00020 0.00221 -0.00070 0.00149 -1.68873 D125 1.00564 -0.00084 -0.02187 -0.02166 -0.04571 0.95993 D126 2.27688 -0.00012 0.00322 -0.00112 0.00147 2.27835 D127 0.25506 -0.00019 -0.00299 -0.00779 -0.01096 0.24411 D128 2.95092 -0.00122 -0.02708 -0.02876 -0.05816 2.89276 D129 1.70362 -0.00022 -0.00348 -0.00060 -0.00405 1.69958 D130 -0.30754 -0.00037 -0.01034 -0.00860 -0.01841 -0.32595 D131 -0.98526 0.00071 0.02249 0.02079 0.04552 -0.93974 D132 -0.23935 0.00020 0.00259 0.00758 0.01039 -0.22895 D133 -2.25051 0.00005 -0.00426 -0.00042 -0.00397 -2.25448 D134 -2.92823 0.00113 0.02857 0.02897 0.05997 -2.86827 D135 -1.70628 0.00023 0.00614 0.00435 0.01058 -1.69570 D136 0.29156 0.00020 0.00083 0.00151 0.00228 0.29384 D137 0.91807 -0.00082 -0.03042 -0.02621 -0.05907 0.85900 D138 0.32954 -0.00032 0.00389 -0.00332 0.00013 0.32967 D139 2.32738 -0.00034 -0.00142 -0.00616 -0.00817 2.31921 D140 2.95389 -0.00136 -0.03267 -0.03388 -0.06952 2.88437 D141 1.72449 -0.00049 -0.01064 -0.00843 -0.01960 1.70490 D142 -0.89822 0.00033 0.01918 0.01917 0.03941 -0.85881 D143 -0.32710 0.00021 -0.00405 0.00265 -0.00084 -0.32793 D144 -2.94981 0.00103 0.02577 0.03025 0.05817 -2.89164 D145 3.12407 0.00044 -0.00393 -0.01420 -0.01811 3.10596 D146 0.01298 -0.00122 -0.00211 0.00024 -0.00189 0.01109 D147 -0.46288 -0.00022 -0.00221 -0.00606 -0.00798 -0.47086 D148 1.49588 0.00002 -0.00168 -0.00230 -0.00367 1.49221 D149 2.32896 -0.00021 -0.01442 -0.01427 -0.02900 2.29996 D150 -2.12318 -0.00209 -0.00909 -0.01912 -0.02738 -2.15055 D151 -0.16441 -0.00185 -0.00856 -0.01536 -0.02307 -0.18748 D152 0.66867 -0.00208 -0.02130 -0.02733 -0.04840 0.62027 D153 -0.21838 0.00160 0.09035 0.07956 0.16952 -0.04886 D154 1.23951 0.00128 0.09235 0.08060 0.17185 1.41136 D155 0.46143 0.00003 0.00143 0.00455 0.00575 0.46717 D156 -2.33920 0.00037 0.01273 0.01526 0.02854 -2.31066 D157 2.12224 0.00195 0.01005 0.01781 0.02768 2.14992 D158 -0.67839 0.00229 0.02136 0.02852 0.05047 -0.62791 D159 0.25937 -0.00166 -0.08679 -0.07933 -0.16544 0.09392 D160 -1.19752 -0.00130 -0.08785 -0.08052 -0.16680 -1.36432 D161 -0.99194 0.00102 0.04523 0.04098 0.08649 -0.90544 D162 1.70827 0.00070 0.02820 0.02595 0.05432 1.76259 D163 -0.02121 0.00002 -0.00324 -0.00141 -0.00436 -0.02557 D164 2.15092 0.00076 0.01024 0.01434 0.02537 2.17628 D165 -2.15561 -0.00062 -0.01461 -0.01578 -0.03053 -2.18614 D166 0.01651 0.00012 -0.00113 -0.00003 -0.00080 0.01571 D167 -0.47821 -0.00009 0.00146 -0.00228 -0.00073 -0.47894 D168 1.52244 -0.00008 -0.00059 -0.00120 -0.00099 1.52146 D169 2.35296 -0.00026 -0.01022 -0.01086 -0.02293 2.33003 D170 -2.14590 -0.00183 -0.00822 -0.01692 -0.02463 -2.17053 D171 -0.14525 -0.00182 -0.01027 -0.01585 -0.02488 -0.17014 D172 0.68526 -0.00200 -0.01990 -0.02551 -0.04683 0.63843 D173 -0.22766 0.00160 0.09641 0.08243 0.17865 -0.04901 D174 1.23041 0.00122 0.09474 0.08038 0.17351 1.40392 D175 0.45736 0.00006 -0.00106 0.00226 0.00110 0.45846 D176 -1.52916 0.00000 0.00052 0.00098 0.00073 -1.52842 D177 -2.36011 0.00024 0.01032 0.01098 0.02309 -2.33702 D178 2.13297 0.00177 0.00877 0.01704 0.02535 2.15831 D179 0.14645 0.00172 0.01034 0.01576 0.02498 0.17142 D180 -0.68451 0.00195 0.02015 0.02576 0.04734 -0.63717 D181 0.22019 -0.00159 -0.09298 -0.08113 -0.17388 0.04632 D182 -1.22634 -0.00120 -0.09179 -0.07947 -0.16944 -1.39577 D183 -0.41529 0.00000 0.00134 -0.00243 -0.00102 -0.41631 D184 2.35698 -0.00040 -0.01162 -0.01444 -0.02690 2.33008 D185 -2.08619 -0.00187 -0.00764 -0.01583 -0.02342 -2.10961 D186 0.68608 -0.00226 -0.02060 -0.02784 -0.04930 0.63678 D187 -0.22943 0.00167 0.08864 0.08007 0.16807 -0.06137 D188 1.19133 0.00124 0.08678 0.07939 0.16458 1.35591 D189 0.41359 0.00012 -0.00116 0.00338 0.00202 0.41561 D190 -1.51637 -0.00006 -0.00029 0.00114 0.00074 -1.51563 D191 -2.35405 0.00021 0.01375 0.01425 0.02853 -2.32553 D192 2.09185 0.00206 0.00581 0.01608 0.02094 2.11279 D193 0.16189 0.00187 0.00668 0.01384 0.01966 0.18155 D194 -0.67579 0.00215 0.02072 0.02695 0.04745 -0.62835 D195 0.17586 -0.00159 -0.09578 -0.08144 -0.17688 -0.00102 D196 -1.23906 -0.00123 -0.09397 -0.08021 -0.17323 -1.41229 D197 0.01326 0.00008 0.00587 0.00401 0.00950 0.02276 D198 2.13724 0.00069 0.01714 0.01839 0.03548 2.17273 D199 -2.13869 -0.00065 -0.00851 -0.01286 -0.02200 -2.16069 D200 -0.01470 -0.00004 0.00276 0.00152 0.00397 -0.01073 D201 0.94051 -0.00105 -0.04896 -0.04358 -0.09283 0.84768 D202 -1.72316 -0.00069 -0.02926 -0.02680 -0.05621 -1.77937 Item Value Threshold Converged? Maximum Force 0.021011 0.000450 NO RMS Force 0.002285 0.000300 NO Maximum Displacement 0.484318 0.001800 NO RMS Displacement 0.089772 0.001200 NO Predicted change in Energy=-1.138148D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.406377 -0.566326 2.319886 2 6 0 0.289821 0.955805 -3.254284 3 52 0 0.646195 0.313898 5.883631 4 6 0 1.057553 0.396665 -4.337612 5 48 0 3.582923 0.429548 5.963926 6 6 0 1.662486 -0.892194 -4.230317 7 48 0 -0.864383 2.840943 5.766963 8 6 0 1.554714 -1.576633 -3.033445 9 48 0 -0.697683 -2.125362 6.884439 10 6 0 0.844530 -1.018895 -1.935175 11 52 0 3.308277 -0.623942 1.800792 12 6 0 0.210448 0.259934 -2.058228 13 52 0 -1.179738 1.784522 1.571183 14 16 0 0.769869 -1.913623 -0.392320 15 52 0 -1.004069 -3.097115 2.887047 16 6 0 1.166138 1.166343 -5.608154 17 52 0 5.144630 2.699524 5.108256 18 8 0 0.340364 1.981943 -6.044202 19 52 0 5.297127 -1.867050 6.267756 20 8 0 2.311011 0.814108 -6.312672 21 48 0 4.227230 -2.685935 3.592774 22 1 0 -0.232975 1.895371 -3.372409 23 48 0 4.062922 2.088966 2.392886 24 1 0 2.180268 -1.330605 -5.075377 25 1 0 2.022905 -2.544363 -2.910081 26 52 0 -3.732796 2.980507 5.780660 27 52 0 0.276809 5.338361 4.901584 28 1 0 -0.331146 0.675542 -1.214955 29 52 0 0.629268 -4.639707 7.373549 30 52 0 -3.557970 -2.395909 7.150986 31 1 0 2.354472 1.301761 -7.158891 32 48 0 0.584532 3.946398 2.270560 33 48 0 -3.547271 1.475796 3.181510 34 48 0 -3.446355 -2.325660 4.168242 35 48 0 0.886444 -4.647657 4.388747 36 48 0 2.940373 4.434528 4.880072 37 48 0 3.217052 -3.643618 6.922323 38 52 0 3.224746 4.653847 1.621182 39 52 0 3.586806 -5.365233 4.114622 40 48 0 -4.124827 0.286723 6.499769 41 52 0 -5.502073 -0.480207 3.659775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.779433 0.000000 3 Te 3.678666 9.167363 0.000000 4 C 6.758229 1.440711 10.229852 0.000000 5 Cd 4.935710 9.802901 2.940101 10.606614 0.000000 6 C 6.677511 2.500389 10.236183 1.427800 10.457422 7 Cd 5.010654 9.288102 2.946424 10.572169 5.062820 8 C 5.567544 2.839361 9.160445 2.417008 9.438807 9 Cd 4.948201 10.642484 2.959326 11.635115 5.069368 10 C 4.301434 2.438686 7.934065 2.796586 8.484844 11 Te 2.948525 6.095939 4.963447 6.617205 4.303134 12 C 4.459705 1.386033 7.953987 2.435544 8.703868 13 Te 2.933054 5.111899 4.908562 6.468808 6.619297 14 S 3.050147 4.081041 6.660684 4.580995 7.335230 15 Te 2.952275 7.471028 4.830931 8.285679 6.553246 16 C 8.150656 2.520508 11.535082 1.489454 11.844693 17 Te 6.394672 9.825569 5.150567 10.546648 2.885116 18 O 8.743911 2.973071 12.047784 2.437194 12.534722 19 Te 6.418488 11.122539 5.151238 11.643548 2.881870 20 O 8.947306 3.668654 12.319563 2.376190 12.348300 21 Cd 4.551033 8.697567 5.202964 9.079664 3.967837 22 H 6.234656 1.081690 9.431239 2.200727 10.192000 23 Cd 4.519538 6.885556 5.197133 7.562786 3.966912 24 H 7.643346 3.481069 11.187388 2.188207 11.266402 25 H 5.820511 3.920871 9.348495 3.408723 9.488193 26 Te 6.456759 10.095102 5.128056 11.489261 7.749884 27 Te 6.445718 9.258788 5.132845 10.506791 6.012937 28 H 3.818543 2.150119 7.174671 3.428884 8.180268 29 Te 6.494738 12.015649 5.172847 12.755381 6.033943 30 Te 6.511755 11.589182 5.159868 12.692100 7.770757 31 H 9.855559 4.430398 13.190962 3.234318 13.209019 32 Cd 4.516509 6.289230 5.123782 7.516136 5.916041 33 Cd 4.532548 7.510867 5.122170 8.882912 7.725033 34 Cd 4.621171 8.934256 5.163215 10.002290 7.760567 35 Cd 4.600860 9.495824 5.187429 10.080863 5.960721 36 Cd 6.163134 9.235512 4.821823 10.237922 4.198508 37 Cd 6.209029 11.544986 4.832196 12.156210 4.200365 38 Te 5.973407 6.786713 6.607009 7.637248 6.068972 39 Te 6.030399 10.253117 6.635444 10.537402 6.082716 40 Cd 6.223418 10.727457 4.810719 12.013241 7.727673 41 Te 6.059084 9.133038 6.586147 10.380549 9.416683 6 7 8 9 10 6 C 0.000000 7 Cd 10.966630 0.000000 8 C 1.382959 10.139733 0.000000 9 Cd 11.429300 5.093204 10.185226 0.000000 10 C 2.439833 8.783032 1.421841 9.021545 0.000000 11 Te 6.257385 6.719154 5.229957 6.644204 4.492603 12 C 2.855483 8.309661 2.476102 9.299765 1.432692 13 Te 6.992885 4.338207 6.322752 6.614398 4.924566 14 S 4.070664 7.950688 2.775803 7.426289 1.785080 15 Te 7.913853 6.601058 6.626572 4.125206 5.566879 16 C 2.526335 11.675640 3.782068 13.052740 4.285962 17 Te 10.594088 6.046663 9.872199 7.782479 9.051376 18 O 3.646758 11.903483 4.816925 13.605045 5.113053 19 Te 11.152152 7.770469 10.030071 6.031979 9.371929 20 O 2.769161 12.653409 4.128070 13.851226 4.967187 21 Cd 8.425923 7.822915 7.230468 5.950132 6.691779 22 H 3.478403 9.209826 3.919890 11.026567 3.423390 23 Cd 7.649590 6.018986 7.012331 7.784470 6.224866 24 H 1.083712 12.009499 2.149729 12.326859 3.426694 25 H 2.145365 10.612683 1.082091 10.173976 2.160107 26 Te 12.013598 2.871839 11.243386 6.041534 9.822486 27 Te 11.141433 2.878940 10.602588 7.783863 9.352982 28 H 3.940149 7.329425 3.454804 8.577855 2.184501 29 Te 12.237691 7.795655 10.887809 2.884781 9.990443 30 Te 12.611438 6.049426 11.425121 2.885391 10.190019 31 H 3.724088 13.409244 5.093532 14.774165 5.912071 32 Cd 8.175290 3.942869 7.718653 7.732931 6.512291 33 Cd 9.363980 3.968134 8.600770 5.899167 7.189705 34 Cd 9.934328 5.993019 8.799775 3.869502 7.574367 35 Cd 9.433663 7.813066 8.060192 3.885861 7.291204 36 Cd 10.630434 4.219272 10.033835 7.764347 8.976634 37 Cd 11.591738 7.748709 10.303063 4.199010 9.537992 38 Te 8.212141 6.098778 7.954460 9.436366 7.105849 39 Te 9.661734 9.480751 8.341327 6.043633 7.937933 40 Cd 12.248166 4.206132 11.252175 4.208496 9.876610 41 Te 10.665561 6.080991 9.787727 6.015576 8.477796 11 12 13 14 15 11 Te 0.000000 12 C 5.026910 0.000000 13 Te 5.098598 4.174878 0.000000 14 S 3.593958 2.795094 4.618721 0.000000 15 Te 5.088504 6.099227 5.058927 3.911746 0.000000 16 C 7.917472 3.786410 7.578137 6.070267 9.749631 17 Te 5.035567 9.036384 7.303818 8.406902 8.737351 18 O 8.783113 4.343982 7.768125 6.877766 10.362023 19 Te 5.045256 9.986009 8.794405 8.053251 7.255848 20 O 8.300050 4.777004 8.676531 6.698224 10.531963 21 Cd 2.882272 7.533028 7.301173 5.332053 5.294678 22 H 6.756435 2.144376 5.034655 4.939135 8.043649 23 Cd 2.877488 6.164360 5.315390 5.884071 7.267326 24 H 7.003819 3.938680 8.072820 4.925460 8.755613 25 H 5.247144 3.445974 7.005562 2.882196 6.563139 26 Te 8.854836 9.186884 5.066378 9.073708 7.263362 27 Te 7.372501 8.615904 5.083589 8.992208 8.766771 28 H 4.901917 1.084971 3.116490 2.931336 5.613571 29 Te 7.372861 10.636743 8.843680 8.231648 5.017577 30 Te 8.883119 10.298742 7.366559 8.710009 5.019490 31 H 9.213794 5.630188 9.430689 7.657424 11.469559 32 Cd 5.341113 5.698101 2.876714 6.439342 7.246709 33 Cd 7.301632 6.561526 2.879875 6.549665 5.240811 34 Cd 7.357019 7.669839 5.364314 6.224552 2.863803 35 Cd 5.362188 8.130492 7.319884 5.508823 2.869377 36 Cd 5.933417 8.545158 5.911564 8.532773 8.732492 37 Cd 5.946162 10.243421 8.799498 7.904783 5.865149 38 Te 5.281505 6.475378 5.256901 7.294674 8.919793 39 Te 5.283108 9.008128 8.961475 6.337293 5.265684 40 Cd 8.840856 9.593468 5.933625 8.735013 5.851602 41 Te 9.005485 8.116419 5.307899 7.603381 5.260927 16 17 18 19 20 16 C 0.000000 17 Te 11.533451 0.000000 18 O 1.239856 12.164424 0.000000 19 Te 12.934596 4.713947 13.819137 0.000000 20 O 1.389658 11.917289 2.306375 13.205024 0.000000 21 Cd 10.433955 5.669345 11.391581 2.995126 10.678954 22 H 2.736339 10.074075 2.733987 11.733312 4.035609 23 Cd 8.559161 2.985985 9.222437 5.673441 8.971131 24 H 2.747192 11.346179 3.911118 11.775791 2.479473 25 H 4.667225 10.076569 5.756831 9.767905 4.789568 26 Te 12.529798 8.907288 12.546518 10.260388 13.691952 27 Te 11.342452 5.540926 11.449009 8.887518 12.262396 28 H 4.667220 8.606023 5.047696 9.702226 5.743424 29 Te 14.231059 8.909791 14.965485 5.540696 14.828519 30 Te 14.064227 10.289385 14.438683 8.914737 15.033936 31 H 1.958383 12.657868 2.400378 14.105865 0.977641 32 Cd 8.375029 5.513775 8.547161 8.484239 9.298593 33 Cd 9.978486 8.986602 10.024153 9.946000 11.175723 34 Cd 11.359890 9.997056 11.712758 9.003708 12.363453 35 Cd 11.568009 8.522377 12.373205 5.542253 12.098786 36 Cd 11.127974 2.814437 11.494127 6.869486 11.780536 37 Cd 13.577732 6.873271 14.424043 2.812715 13.994903 38 Te 8.286365 4.434526 8.614919 8.270883 8.861407 39 Te 11.960497 8.273720 12.950756 4.449547 12.187714 40 Cd 13.242727 9.678882 13.422477 9.667770 14.347710 41 Te 11.535626 11.205404 11.591523 11.195875 12.734568 21 22 23 24 25 21 Cd 0.000000 22 H 9.454923 0.000000 23 Cd 4.926095 7.192416 0.000000 24 H 9.009097 4.373873 8.426910 0.000000 25 H 6.867767 5.001397 7.331498 2.487263 0.000000 26 Te 10.012863 9.859257 8.546641 13.092118 11.797511 27 Te 9.039256 8.976248 5.584513 12.150639 11.234247 28 H 7.429171 2.480369 5.858508 5.023414 4.333912 29 Te 5.572864 12.606598 9.048316 12.974264 10.587055 30 Te 8.564714 11.841137 10.041495 13.547923 11.506228 31 H 11.619262 4.624360 9.735243 3.361656 5.740644 32 Cd 7.681494 6.059549 3.945151 9.184549 8.428401 33 Cd 8.827911 7.356253 7.675477 10.433446 9.181287 34 Cd 7.703563 9.219779 8.889885 10.867085 8.947810 35 Cd 3.955095 10.212729 7.710743 10.111699 7.680382 36 Cd 7.349430 9.198962 3.598314 11.529332 10.499197 37 Cd 3.608810 12.188707 7.354849 12.262535 9.965466 38 Te 7.665804 6.670905 2.806543 9.041489 8.590168 39 Te 2.803767 11.106877 7.665256 10.134725 7.729783 40 Cd 9.329747 10.732854 9.335620 13.279834 11.591157 41 Te 9.976426 9.102658 9.984728 11.663809 10.200443 26 27 28 29 30 26 Te 0.000000 27 Te 4.733834 0.000000 28 H 8.113120 7.715150 0.000000 29 Te 8.923707 10.285752 10.145770 0.000000 30 Te 5.551054 8.921002 9.478142 4.755747 0.000000 31 H 14.398091 12.886655 6.552487 15.794593 15.918616 32 Cd 5.647395 2.992413 4.866804 9.988178 9.011312 33 Cd 3.009012 5.701022 5.505703 8.509762 5.544993 34 Cd 5.553138 8.552015 6.905834 5.677984 2.985658 35 Cd 9.025723 10.017745 7.824349 2.995871 5.696767 36 Cd 6.888862 2.812819 7.872875 9.690220 9.697442 37 Cd 9.668650 9.664594 9.872190 2.809346 6.892749 38 Te 8.276999 4.463175 6.042761 11.233717 11.237573 39 Te 11.225134 11.231310 8.957996 4.460272 8.311692 40 Cd 2.815542 6.888225 8.605821 6.901784 2.818142 41 Te 4.427757 8.294173 7.199808 8.287756 4.431479 31 32 33 34 35 31 H 0.000000 32 Cd 9.951952 0.000000 33 Cd 11.907341 4.899541 0.000000 34 Cd 13.232979 7.693371 3.928726 0.000000 35 Cd 13.072820 8.856390 7.655842 4.920716 0.000000 36 Cd 12.453680 3.549339 7.329989 9.327225 9.324489 37 Cd 14.949294 9.283179 9.271361 7.329595 3.585921 38 Te 9.438408 2.809432 7.641653 9.985220 9.982236 39 Te 13.155210 9.955938 9.928013 7.662065 2.807492 40 Cd 15.151588 7.311463 3.571877 3.566634 7.342844 41 Te 13.488672 7.653202 2.806409 2.808952 7.662388 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.336892 0.000000 38 Te 3.278617 9.846323 0.000000 39 Te 9.850843 3.314191 10.331036 0.000000 40 Cd 8.351333 8.338424 9.843201 9.854076 0.000000 41 Te 9.844726 9.832320 10.328201 10.328508 3.248161 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.406380 -0.047090 1.772569 2 6 0 -4.317681 0.854197 5.930844 3 52 0 0.607042 0.072051 -1.761744 4 6 0 -4.740170 -0.063144 6.958286 5 48 0 -0.621955 -2.492018 -2.509614 6 6 0 -3.941614 -1.189789 7.321039 7 48 0 -0.781308 2.568233 -2.484914 8 6 0 -2.774268 -1.427630 6.618677 9 48 0 3.518317 0.140903 -1.235105 10 6 0 -2.366356 -0.562455 5.566674 11 52 0 -1.788704 -2.647568 1.629403 12 6 0 -3.153397 0.585887 5.228319 13 52 0 -1.945794 2.448220 1.692360 14 16 0 -0.877864 -0.931928 4.653222 15 52 0 2.384666 0.047639 2.730177 16 6 0 -6.010076 0.214117 7.685568 17 52 0 -3.418348 -2.834551 -3.131504 18 8 0 -6.521693 1.328495 7.869019 19 52 0 0.601606 -5.068307 -2.096325 20 8 0 -6.553090 -0.952173 8.210975 21 48 0 0.319910 -4.437211 0.817975 22 1 0 -4.886920 1.749113 5.718372 23 48 0 -3.875219 -2.097465 -0.274219 24 1 0 -4.236857 -1.834178 8.140810 25 1 0 -2.158865 -2.286823 6.851028 26 52 0 0.271653 5.185712 -1.948692 27 52 0 -3.587870 2.703747 -3.111926 28 1 0 -2.831995 1.241147 4.425513 29 52 0 5.157252 -2.193038 -0.800859 30 52 0 5.009009 2.559919 -0.733427 31 1 0 -7.368137 -0.753164 8.712846 32 48 0 -3.962042 1.846728 -0.269383 33 48 0 0.048994 4.385650 0.943449 34 48 0 3.416647 2.548927 1.792126 35 48 0 3.565290 -2.369162 1.730915 36 48 0 -3.976525 -0.078614 -3.251104 37 48 0 3.127442 -4.036058 -1.413696 38 52 0 -5.890892 -0.170449 -0.591010 39 52 0 2.892563 -5.094834 1.718027 40 48 0 2.854338 4.296578 -1.265717 41 52 0 2.573736 5.228109 1.833325 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0103489 0.0100259 0.0079042 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3945.1253728360 Hartrees. Warning! Te atom 15 may be hypervalent but has no d functions. Warning! Te atom 17 may be hypervalent but has no d functions. Warning! Te atom 19 may be hypervalent but has no d functions. Warning! Te atom 26 may be hypervalent but has no d functions. Warning! Te atom 27 may be hypervalent but has no d functions. Warning! Te atom 29 may be hypervalent but has no d functions. Warning! Te atom 30 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15970 LenP2D= 42624. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7937 S= 0.5216 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) = -1160.82121848 A.U. after 21 cycles Convg = 0.9579D-08 -V/T = 2.1821 = 0.0000 = 0.0000 = 0.5000 = 0.7649 S= 0.5074 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7649, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15970 LenP2D= 42624. 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 -0.002052236 -0.000919095 -0.000223643 2 6 0.011817333 -0.009629995 -0.019535968 3 52 0.000629412 0.000004687 0.000337689 4 6 -0.007556790 0.003054146 0.004503451 5 48 0.000321831 0.000276577 0.001004958 6 6 -0.005649775 0.019203124 -0.004991877 7 48 0.000112009 -0.000016540 0.000880454 8 6 -0.002372515 -0.006702212 0.012017140 9 48 -0.000151922 0.000419014 0.001390758 10 6 -0.001504236 0.009243507 0.002564260 11 52 0.001177958 -0.000677260 -0.002152916 12 6 0.003307413 -0.011810686 0.004392152 13 52 -0.000864761 0.000502761 -0.001961295 14 16 0.000944313 -0.004008085 0.003394157 15 52 -0.000516963 -0.001619301 -0.002293335 16 6 -0.002391027 -0.010352127 0.002911290 17 52 -0.000408058 -0.002483631 0.004944319 18 8 0.000783410 0.006004104 0.000482548 19 52 -0.000719167 0.004217506 0.002801195 20 8 -0.000528901 -0.000441707 0.001680303 21 48 0.001382578 0.002611454 -0.000113676 22 1 0.001954275 0.003808636 -0.003139965 23 48 0.001864767 -0.002222080 0.001130398 24 1 0.002135240 0.002954718 -0.000329531 25 1 0.000071321 -0.003107053 0.000312997 26 52 0.003480421 0.001590771 0.002789053 27 52 -0.001624312 -0.001315055 0.004011668 28 1 -0.000924620 -0.000894321 0.000349039 29 52 -0.002250887 0.003260291 0.003253990 30 52 0.004012222 0.000284360 0.003954638 31 1 0.000949636 0.002822422 -0.005803810 32 48 -0.004193963 -0.000035408 0.000662440 33 48 0.002058705 0.003915977 -0.000146987 34 48 0.001766374 -0.002823507 0.001151806 35 48 -0.003212534 0.000254777 0.000697257 36 48 0.002601743 0.003534407 -0.007491000 37 48 0.002700867 -0.006695328 -0.005569499 38 52 0.000771071 0.001906041 -0.001409727 39 52 0.001200635 -0.002067307 -0.000124391 40 48 -0.006503145 -0.001839760 -0.005017228 41 52 -0.002617722 -0.000208822 -0.001313115 ------------------------------------------------------------------- Cartesian Forces: Max 0.019535968 RMS 0.004405670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019934086 RMS 0.002301757 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.21D-02 DEPred=-1.14D-02 R= 1.06D+00 SS= 1.41D+00 RLast= 1.09D+00 DXNew= 5.0454D+00 3.2688D+00 Trust test= 1.06D+00 RLast= 1.09D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00169 0.00231 0.00235 0.00238 0.00248 Eigenvalues --- 0.00271 0.00279 0.00320 0.00344 0.00465 Eigenvalues --- 0.00505 0.00523 0.00660 0.00761 0.01059 Eigenvalues --- 0.01336 0.01374 0.01477 0.01575 0.01801 Eigenvalues --- 0.02016 0.02093 0.02116 0.02332 0.02392 Eigenvalues --- 0.02711 0.02732 0.03105 0.03133 0.03425 Eigenvalues --- 0.03650 0.03951 0.04581 0.04709 0.04920 Eigenvalues --- 0.05447 0.05639 0.05656 0.05805 0.06021 Eigenvalues --- 0.06131 0.06369 0.06518 0.06612 0.06711 Eigenvalues --- 0.06757 0.06907 0.06921 0.07001 0.07037 Eigenvalues --- 0.07062 0.07094 0.07207 0.07400 0.07512 Eigenvalues --- 0.07617 0.07722 0.07788 0.07826 0.07883 Eigenvalues --- 0.08072 0.08096 0.08194 0.08295 0.08321 Eigenvalues --- 0.08382 0.08566 0.08745 0.08888 0.08962 Eigenvalues --- 0.09296 0.09744 0.10034 0.10186 0.10780 Eigenvalues --- 0.11163 0.12104 0.12624 0.12851 0.12962 Eigenvalues --- 0.13390 0.14666 0.14780 0.14950 0.15215 Eigenvalues --- 0.15614 0.15647 0.16005 0.16063 0.16096 Eigenvalues --- 0.16108 0.16440 0.17040 0.17830 0.20945 Eigenvalues --- 0.21909 0.22578 0.23699 0.24357 0.25082 Eigenvalues --- 0.25093 0.25524 0.27440 0.27724 0.28062 Eigenvalues --- 0.28616 0.28901 0.29470 0.35677 0.37196 Eigenvalues --- 0.37228 0.37245 0.39192 0.40701 0.54774 Eigenvalues --- 0.60626 0.84558 RFO step: Lambda=-1.49049498D-02 EMin= 1.69245733D-03 Quartic linear search produced a step of 0.60641. Iteration 1 RMS(Cart)= 0.09423787 RMS(Int)= 0.00887494 Iteration 2 RMS(Cart)= 0.00729045 RMS(Int)= 0.00232301 Iteration 3 RMS(Cart)= 0.00015090 RMS(Int)= 0.00232015 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00232015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.95167 0.00287 0.08196 0.06324 0.14099 7.09266 R2 5.57191 0.00089 0.00534 0.05660 0.06478 5.63668 R3 5.54267 0.00071 -0.01891 0.00654 -0.00983 5.53284 R4 5.76394 0.00114 -0.02311 0.00199 -0.02112 5.74282 R5 5.57899 0.00058 -0.00252 0.05109 0.05110 5.63009 R6 2.72255 -0.01993 0.00494 -0.06406 -0.05924 2.66331 R7 2.61922 0.01285 0.00490 0.06107 0.06600 2.68522 R8 2.04410 0.00270 -0.00358 0.00453 0.00095 2.04505 R9 5.55599 -0.00088 -0.00346 -0.02055 -0.02775 5.52824 R10 5.56793 -0.00100 0.00688 -0.01222 -0.00898 5.55895 R11 5.59232 -0.00116 0.00063 -0.02491 -0.02747 5.56484 R12 2.69815 -0.01090 -0.00374 -0.04685 -0.05075 2.64740 R13 2.81466 -0.00049 -0.00441 -0.01292 -0.01733 2.79733 R14 5.45208 -0.00052 -0.00004 0.00046 -0.00035 5.45173 R15 5.44594 -0.00051 0.00071 0.00238 0.00235 5.44830 R16 2.61341 0.01683 0.00506 0.07118 0.07620 2.68962 R17 2.04792 0.00008 -0.00323 -0.00400 -0.00724 2.04068 R18 5.42699 -0.00033 -0.00356 -0.00227 -0.00674 5.42025 R19 5.44041 -0.00016 -0.00316 0.00243 -0.00179 5.43862 R20 2.68689 -0.00104 0.00313 0.01259 0.01585 2.70273 R21 2.04486 0.00285 -0.00191 0.00868 0.00676 2.05162 R22 5.45145 -0.00048 0.00056 0.00314 0.00310 5.45454 R23 5.45260 -0.00068 -0.00027 -0.00139 -0.00226 5.45034 R24 2.70740 -0.00688 0.00818 -0.00518 0.00316 2.71055 R25 3.37331 0.00603 -0.00203 0.01112 0.00909 3.38241 R26 5.44670 0.00011 -0.00367 0.00339 0.00033 5.44703 R27 5.43766 0.00047 -0.01009 -0.00011 -0.00952 5.42814 R28 2.05030 0.00039 -0.00141 0.00149 0.00008 2.05037 R29 5.43620 -0.00034 0.00154 0.00646 0.00884 5.44504 R30 5.44217 -0.00029 0.00131 0.00773 0.00979 5.45196 R31 5.41180 0.00029 -0.01024 -0.00193 -0.01143 5.40037 R32 5.42234 -0.00010 -0.00522 -0.00416 -0.00882 5.41352 R33 2.34299 0.00326 -0.00023 0.00035 0.00011 2.34310 R34 2.62607 0.00184 0.00898 0.02662 0.03560 2.66168 R35 5.64269 0.00112 -0.02592 0.00399 -0.02105 5.62164 R36 5.31852 0.00149 0.01665 0.03471 0.05265 5.37116 R37 5.65997 0.00029 -0.03220 -0.01442 -0.04562 5.61435 R38 5.31526 0.00209 0.01631 0.03874 0.05570 5.37096 R39 1.84747 0.00647 -0.00534 0.00865 0.00331 1.85078 R40 5.29835 0.00236 0.00516 0.03715 0.04210 5.34045 R41 7.45526 0.00192 0.06408 0.04713 0.10969 7.56495 R42 5.30360 0.00204 0.01069 0.04306 0.05437 5.35797 R43 5.68621 0.00060 -0.03646 -0.01871 -0.05428 5.63193 R44 5.32060 0.00172 0.02170 0.04248 0.06540 5.38600 R45 5.65484 0.00046 -0.03609 -0.01619 -0.05162 5.60322 R46 5.31546 0.00179 0.02095 0.04334 0.06562 5.38108 R47 5.66138 0.00046 -0.03193 -0.01179 -0.04284 5.61853 R48 5.30889 0.00213 0.01605 0.03891 0.05564 5.36453 R49 5.64208 0.00157 -0.02641 0.00868 -0.01675 5.62532 R50 5.32552 0.00140 0.01810 0.03382 0.05309 5.37861 R51 5.30906 0.00178 0.00836 0.03725 0.04581 5.35486 R52 7.42422 0.00225 0.06394 0.04554 0.10801 7.53223 R53 5.30334 0.00183 0.00920 0.04062 0.04994 5.35329 R54 5.30815 0.00202 0.01284 0.04921 0.06266 5.37081 R55 5.30539 0.00244 0.00539 0.03853 0.04365 5.34905 A1 1.68209 -0.00028 0.00671 -0.00255 0.00327 1.68536 A2 1.66168 0.00006 0.00030 0.00121 0.00068 1.66236 A3 2.85549 -0.00071 -0.01097 -0.01378 -0.02521 2.83028 A4 1.62097 -0.00005 0.00419 0.00069 0.00436 1.62533 A5 2.09780 -0.00002 0.00639 -0.00312 0.00320 2.10099 A6 1.28443 -0.00021 -0.02250 -0.00735 -0.03016 1.25427 A7 2.07975 0.00006 -0.01337 0.00563 -0.00731 2.07244 A8 1.76348 0.00063 0.00959 0.01204 0.02207 1.78556 A9 2.06890 0.00004 0.00381 -0.00229 0.00167 2.07056 A10 1.41932 -0.00011 -0.00011 -0.00190 0.00001 1.41933 A11 2.07664 0.00568 -0.00302 0.02067 0.01738 2.09402 A12 2.10894 -0.00680 -0.00282 -0.03793 -0.04064 2.06830 A13 2.09746 0.00112 0.00577 0.01747 0.02335 2.12080 A14 1.67195 0.00043 -0.00608 0.01565 0.01131 1.68326 A15 1.70463 0.00009 -0.00309 0.00998 0.00863 1.71327 A16 1.67176 0.00037 -0.00734 0.01642 0.01044 1.68220 A17 2.07081 -0.00016 0.00508 -0.00450 -0.00033 2.07048 A18 2.06779 -0.00003 -0.00540 -0.00599 -0.01221 2.05557 A19 2.08004 -0.00015 0.00678 -0.00549 0.00043 2.08046 A20 2.11718 -0.00447 0.00773 -0.00821 -0.00107 2.11611 A21 2.07113 -0.00139 -0.00600 -0.01544 -0.02140 2.04974 A22 2.09403 0.00588 -0.00128 0.02446 0.02324 2.11727 A23 2.16944 0.00001 -0.00209 -0.00295 -0.00674 2.16270 A24 2.17205 -0.00002 0.00597 -0.00043 0.00368 2.17573 A25 1.91377 -0.00010 -0.00712 -0.00387 -0.00857 1.90521 A26 2.07005 0.00522 -0.00454 0.02126 0.01578 2.08583 A27 2.10483 -0.00481 -0.00373 -0.03334 -0.03743 2.06740 A28 2.10816 -0.00041 0.00855 0.01093 0.01903 2.12719 A29 2.15743 0.00009 -0.00391 0.00043 -0.00500 2.15244 A30 2.15638 0.00006 -0.00327 -0.00074 -0.00555 2.15083 A31 1.93392 -0.00026 0.00395 -0.00648 -0.00031 1.93361 A32 2.10980 -0.00176 0.00076 -0.00859 -0.00794 2.10186 A33 2.10314 0.00131 0.00124 0.00687 0.00807 2.11121 A34 2.07015 0.00046 -0.00187 0.00139 -0.00053 2.06962 A35 2.17350 0.00004 0.00622 0.00109 0.00528 2.17878 A36 2.16361 0.00000 -0.00241 -0.00156 -0.00566 2.15795 A37 1.93756 -0.00012 -0.00476 -0.00437 -0.00639 1.93116 A38 2.10001 -0.00715 0.00223 -0.02593 -0.02358 2.07643 A39 2.08506 0.00030 0.00506 0.00984 0.01480 2.09986 A40 2.09800 0.00686 -0.00733 0.01632 0.00889 2.10689 A41 1.79088 0.00015 0.00552 -0.00876 -0.00468 1.78620 A42 1.77569 0.00000 -0.00661 -0.00762 -0.01481 1.76088 A43 2.05211 -0.00085 -0.02609 -0.02755 -0.05453 1.99758 A44 2.09083 0.00255 -0.00346 0.00337 -0.00004 2.09079 A45 2.10246 -0.00055 0.00421 0.00322 0.00740 2.10986 A46 2.08989 -0.00199 -0.00073 -0.00659 -0.00735 2.08253 A47 1.78096 0.00003 0.00038 -0.00189 -0.00212 1.77884 A48 1.78842 0.00005 0.00235 -0.00246 -0.00082 1.78760 A49 2.03623 -0.00081 -0.02462 -0.03663 -0.06205 1.97418 A50 2.15571 0.00301 0.00760 0.02952 0.03712 2.19284 A51 1.83636 -0.00010 -0.00236 -0.00830 -0.01158 1.82478 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-0.10275 -0.01587 -0.11395 -1.50972 D183 -0.41631 0.00012 -0.00062 -0.01093 -0.00960 -0.42591 D184 2.33008 -0.00042 -0.01631 -0.01639 -0.03198 2.29810 D185 -2.10961 -0.00248 -0.01420 -0.06056 -0.07327 -2.18288 D186 0.63678 -0.00302 -0.02989 -0.06602 -0.09565 0.54113 D187 -0.06137 0.00181 0.10192 0.04306 0.14256 0.08120 D188 1.35591 0.00131 0.09981 0.03765 0.13297 1.48888 D189 0.41561 -0.00001 0.00122 0.01312 0.01263 0.42824 D190 -1.51563 0.00017 0.00045 0.00520 0.00443 -1.51120 D191 -2.32553 -0.00010 0.01730 0.00435 0.02090 -2.30463 D192 2.11279 0.00256 0.01270 0.06892 0.07982 2.19261 D193 0.18155 0.00275 0.01192 0.06100 0.07162 0.25317 D194 -0.62835 0.00247 0.02877 0.06015 0.08809 -0.54026 D195 -0.00102 -0.00139 -0.10726 -0.01944 -0.12500 -0.12602 D196 -1.41229 -0.00110 -0.10505 -0.01254 -0.11401 -1.52630 D197 0.02276 0.00001 0.00576 -0.00203 0.00335 0.02611 D198 2.17273 0.00010 0.02152 0.01911 0.04097 2.21369 D199 -2.16069 -0.00020 -0.01334 -0.02629 -0.04070 -2.20139 D200 -0.01073 -0.00011 0.00241 -0.00515 -0.00308 -0.01380 D201 0.84768 0.00046 -0.05629 0.01419 -0.04151 0.80617 D202 -1.77937 0.00054 -0.03409 0.00521 -0.02910 -1.80847 Item Value Threshold Converged? Maximum Force 0.019934 0.000450 NO RMS Force 0.002302 0.000300 NO Maximum Displacement 0.513504 0.001800 NO RMS Displacement 0.093824 0.001200 NO Predicted change in Energy=-1.476427D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.397176 -0.524995 2.311138 2 6 0 0.270835 0.887521 -3.421582 3 52 0 0.635439 0.314723 5.961504 4 6 0 1.062882 0.348613 -4.455287 5 48 0 3.556506 0.415339 6.085264 6 6 0 1.758778 -0.855307 -4.285150 7 48 0 -0.861029 2.846709 5.906196 8 6 0 1.661242 -1.552677 -3.048259 9 48 0 -0.696716 -2.120320 6.945225 10 6 0 0.903955 -1.004931 -1.965653 11 52 0 3.332387 -0.594838 1.785033 12 6 0 0.199410 0.228515 -2.164710 13 52 0 -1.179515 1.836040 1.595673 14 16 0 0.843165 -1.848218 -0.388032 15 52 0 -1.027243 -3.090334 2.827263 16 6 0 1.117606 1.094906 -5.732508 17 52 0 5.126814 2.679147 5.229611 18 8 0 0.353343 2.009209 -6.075063 19 52 0 5.268627 -1.893511 6.309314 20 8 0 2.167221 0.668563 -6.569411 21 48 0 4.239074 -2.624460 3.619985 22 1 0 -0.281634 1.797691 -3.615258 23 48 0 4.077663 2.082686 2.510564 24 1 0 2.296377 -1.262458 -5.128572 25 1 0 2.182744 -2.492348 -2.894190 26 52 0 -3.725890 2.983673 5.878128 27 52 0 0.289267 5.340240 5.044817 28 1 0 -0.381155 0.646424 -1.348899 29 52 0 0.607588 -4.662552 7.354202 30 52 0 -3.559274 -2.399628 7.160491 31 1 0 2.176584 1.162102 -7.415308 32 48 0 0.555394 3.983048 2.422030 33 48 0 -3.511622 1.555911 3.270888 34 48 0 -3.419895 -2.321949 4.187978 35 48 0 0.817746 -4.628090 4.388639 36 48 0 3.022084 4.557152 4.880531 37 48 0 3.282993 -3.850099 6.863444 38 52 0 3.239900 4.720047 1.892917 39 52 0 3.560641 -5.303822 4.209284 40 48 0 -4.310553 0.258929 6.475857 41 52 0 -5.483915 -0.405650 3.806906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.905526 0.000000 3 Te 3.753275 9.407622 0.000000 4 C 6.854988 1.409364 10.425613 0.000000 5 Cd 5.010950 10.069692 2.925418 10.831705 0.000000 6 C 6.743446 2.448913 10.374236 1.400943 10.601502 7 Cd 5.086837 9.598279 2.941671 10.830616 5.045616 8 C 5.601529 2.833226 9.258255 2.439809 9.533433 9 Cd 5.021596 10.837617 2.944788 11.796758 5.025832 10 C 4.333371 2.470212 8.040735 2.838242 8.594793 11 Te 2.982805 6.219270 5.054082 6.706888 4.422971 12 C 4.543137 1.420957 8.138360 2.450868 8.908819 13 Te 2.927854 5.308112 4.966784 6.622304 6.678676 14 S 3.038971 4.124834 6.711041 4.627841 7.374922 15 Te 2.979315 7.520399 4.917560 8.320488 6.626844 16 C 8.236706 2.469900 11.729923 1.480283 12.085932 17 Te 6.415098 10.081349 5.128218 10.758447 2.884933 18 O 8.760849 2.882005 12.158529 2.425840 12.675734 19 Te 6.448976 11.287267 5.144288 11.772513 2.883114 20 O 9.133552 3.681446 12.629148 2.406543 12.733225 21 Cd 4.569575 8.812751 5.206505 9.172643 3.972893 22 H 6.401392 1.082193 9.734197 2.147836 10.523418 23 Cd 4.515059 7.149176 5.184938 7.785820 3.978709 24 H 7.713631 3.411605 11.324134 2.137843 11.408464 25 H 5.844156 3.918808 9.417914 3.429603 9.537948 26 Te 6.483351 10.336937 5.113848 11.689968 7.724800 27 Te 6.471910 9.565926 5.120153 10.759498 6.001002 28 H 3.920955 2.186146 7.388199 3.438543 8.415780 29 Te 6.526573 12.125768 5.168525 12.836788 6.007603 30 Te 6.533297 11.724135 5.138179 12.800135 7.727513 31 H 10.030769 4.433635 13.491934 3.265550 13.591441 32 Cd 4.512181 6.618993 5.098126 7.795137 5.929123 33 Cd 4.531003 7.716403 5.096870 9.059660 7.692857 34 Cd 4.617532 9.045860 5.152006 10.096198 7.730628 35 Cd 4.618256 9.577089 5.190235 10.150996 5.984607 36 Cd 6.270577 9.484758 4.986259 10.426302 4.346447 37 Cd 6.333068 11.717504 5.016849 12.274842 4.344460 38 Te 5.980506 7.193573 6.537852 8.009278 6.017186 39 Te 6.037190 10.362706 6.572300 10.642538 6.018980 40 Cd 6.334203 10.924447 4.972978 12.180795 7.878302 41 Te 6.069497 9.329549 6.527459 10.568505 9.359174 6 7 8 9 10 6 C 0.000000 7 Cd 11.154901 0.000000 8 C 1.423284 10.290710 0.000000 9 Cd 11.565077 5.077199 10.283574 0.000000 10 C 2.476524 8.939592 1.430226 9.121950 0.000000 11 Te 6.276241 6.812706 5.202969 6.722227 4.486993 12 C 2.846500 8.550964 2.467845 9.450448 1.434363 13 Te 7.103590 4.438861 6.412442 6.671100 5.009492 14 S 4.124529 8.035168 2.798821 7.498128 1.789893 15 Te 7.958874 6.689988 6.641845 4.243558 5.572295 16 C 2.511827 11.934958 3.809255 13.204330 4.317888 17 Te 10.694237 6.028276 9.921777 7.738973 9.120131 18 O 3.658482 12.071730 4.853780 13.699764 5.125960 19 Te 11.208906 7.759180 10.034618 6.003428 9.397607 20 O 2.776122 13.021343 4.193857 14.093451 5.058756 21 Cd 8.471890 7.821221 7.229067 5.972721 6.704121 22 H 3.413273 9.596573 3.914233 11.271508 3.461431 23 Cd 7.758270 6.041914 7.067918 7.754106 6.296215 24 H 1.079883 12.191003 2.194385 12.468805 3.465432 25 H 2.189616 10.733912 1.085671 10.258838 2.170228 26 Te 12.170109 2.868270 11.370139 6.030368 9.943306 27 Te 11.295687 2.877994 10.718792 7.761679 9.475533 28 H 3.931421 7.596574 3.448950 8.749111 2.181482 29 Te 12.300198 7.787333 10.908378 2.886419 10.016273 30 Te 12.714923 6.031403 11.497377 2.884197 10.254369 31 H 3.747318 13.766897 5.167854 15.008499 6.001196 32 Cd 8.357277 3.928986 7.860739 7.699231 6.652307 33 Cd 9.522856 3.954320 8.738047 5.910932 7.312769 34 Cd 10.038106 6.017897 8.875407 3.880563 7.635272 35 Cd 9.505475 7.809858 8.091793 3.888269 7.315172 36 Cd 10.719158 4.365337 10.101862 7.917137 9.071575 37 Cd 11.644017 7.933251 10.302916 4.340150 9.576416 38 Te 8.452621 6.036011 8.139683 9.370879 7.288386 39 Te 9.756608 9.426655 8.387534 5.978724 7.979241 40 Cd 12.404739 4.349751 11.386529 4.352120 10.002376 41 Te 10.869229 6.029588 9.968060 5.975485 8.630553 11 12 13 14 15 11 Te 0.000000 12 C 5.108221 0.000000 13 Te 5.128575 4.315791 0.000000 14 S 3.534034 2.807815 4.647588 0.000000 15 Te 5.130314 6.118760 5.080272 3.921658 0.000000 16 C 8.017100 3.784561 7.715457 6.107431 9.766590 17 Te 5.079770 9.217423 7.327081 8.390745 8.771009 18 O 8.799822 4.299469 7.824311 6.889266 10.351945 19 Te 5.089666 10.099952 8.815129 8.027529 7.293494 20 O 8.529391 4.844308 8.901249 6.804172 10.612794 21 Cd 2.882446 7.610587 7.304451 5.310268 5.345983 22 H 6.924484 2.190389 5.287860 4.997280 8.121256 23 Cd 2.872449 6.351140 5.341890 5.857973 7.274648 24 H 7.022604 3.924889 8.179119 4.992761 8.813790 25 H 5.178546 3.445120 7.085097 2.913795 6.587611 26 Te 8.909458 9.364086 5.112779 9.137188 7.313278 27 Te 7.423740 8.838273 5.131601 9.027545 8.816196 28 H 5.015242 1.085011 3.274610 2.940317 5.641022 29 Te 7.415287 10.709754 8.864880 8.241248 5.063370 30 Te 8.924561 10.392026 7.387240 8.755896 5.066075 31 H 9.437636 5.687669 9.639262 7.760324 11.543742 32 Cd 5.392076 5.938133 2.881392 6.479423 7.259593 33 Cd 7.326250 6.714124 2.885054 6.628722 5.287394 34 Cd 7.372270 7.743440 5.387783 6.271998 2.857752 35 Cd 5.419346 8.180180 7.319473 5.526747 2.864712 36 Cd 6.018421 8.737277 5.987335 8.575209 8.893649 37 Cd 6.032365 10.375506 8.944023 7.908489 5.953665 38 Te 5.316784 6.773682 5.285554 7.354534 8.948942 39 Te 5.301285 9.084736 8.959781 6.360911 5.278086 40 Cd 9.008178 9.746798 6.008899 8.838204 5.942216 41 Te 9.047151 8.268164 5.333158 7.727253 5.294257 16 17 18 19 20 16 C 0.000000 17 Te 11.779287 0.000000 18 O 1.239917 12.289447 0.000000 19 Te 13.083084 4.700540 13.883949 0.000000 20 O 1.408498 12.329580 2.309083 13.492387 0.000000 21 Cd 10.537853 5.613130 11.426449 2.970986 10.906895 22 H 2.633349 10.404805 2.549231 11.955229 3.999855 23 Cd 8.813959 2.974844 9.358897 5.626637 9.385919 24 H 2.703960 11.438513 3.921101 11.834599 2.412786 25 H 4.696696 10.070156 5.807640 9.725521 4.847561 26 Te 12.721390 8.881648 12.667616 10.240810 13.965304 27 Te 11.612912 5.524258 11.608256 8.872437 12.658655 28 H 4.654400 8.817396 4.973258 9.849850 5.809342 29 Te 14.306307 8.879067 14.997407 5.521292 14.990672 30 Te 14.153246 10.245505 14.488834 8.883270 15.189362 31 H 1.989413 13.072844 2.416207 14.396623 0.979393 32 Cd 8.669137 5.520919 8.725678 8.476998 9.717500 33 Cd 10.134269 8.928652 10.123746 9.910768 11.395970 34 Cd 11.431528 9.957017 11.761218 8.953996 12.485208 35 Cd 11.631002 8.524730 12.399939 5.565722 12.245590 36 Cd 11.324786 2.842296 11.560244 6.978498 12.122421 37 Cd 13.704012 6.978549 14.502390 2.842189 14.216358 38 Te 8.705910 4.342723 8.897728 8.207281 9.443312 39 Te 12.072752 8.198888 13.020560 4.354028 12.401260 40 Cd 13.386856 9.822142 13.503370 9.819442 14.570805 41 Te 11.697528 11.141258 11.728531 11.139701 12.936837 21 22 23 24 25 21 Cd 0.000000 22 H 9.609420 0.000000 23 Cd 4.838811 7.523987 0.000000 24 H 9.064566 4.277940 8.527565 0.000000 25 H 6.832306 4.999753 7.330281 2.553039 0.000000 26 Te 9.999551 10.168276 8.546795 13.245557 11.910177 27 Te 9.003753 9.374032 5.602324 12.293167 11.312051 28 H 7.532264 2.543954 6.069544 5.009884 4.337440 29 Te 5.593379 12.761446 9.000027 13.047311 10.593415 30 Te 8.567377 12.019865 10.001787 13.660266 11.579117 31 H 11.847767 4.570250 10.148128 3.334966 5.813394 32 Cd 7.659226 6.474971 4.003197 9.357240 8.534706 33 Cd 8.813096 7.609881 7.645445 10.593724 9.317853 34 Cd 7.685957 9.365394 8.855953 10.981639 9.031926 35 Cd 4.038670 10.322871 7.693422 10.202507 7.711304 36 Cd 7.392265 9.524054 3.585243 11.600718 10.528353 37 Cd 3.596708 12.426072 7.401148 12.307630 9.912893 38 Te 7.610709 7.161100 2.835315 9.272643 8.720814 39 Te 2.826044 11.243577 7.596937 10.253124 7.762881 40 Cd 9.463935 10.974086 9.455781 13.439826 11.727327 41 Te 9.974696 9.327752 9.964742 11.878966 10.394068 26 27 28 29 30 26 Te 0.000000 27 Te 4.729619 0.000000 28 H 8.299392 7.959961 0.000000 29 Te 8.911935 10.270853 10.242403 0.000000 30 Te 5.536438 8.899038 9.580636 4.745639 0.000000 31 H 14.658539 13.276803 6.603731 15.953895 16.063620 32 Cd 5.592205 2.965097 5.121532 9.953665 8.951092 33 Cd 2.980288 5.649312 5.654151 8.503566 5.547753 34 Cd 5.576725 8.555769 6.978695 5.632408 2.976793 35 Cd 8.989001 10.003872 7.885253 2.973200 5.639814 36 Cd 7.000442 2.847544 8.104420 9.846409 9.844250 37 Cd 9.838482 9.835249 10.054217 2.838787 7.000622 38 Te 8.210915 4.361806 6.341594 11.170849 11.165387 39 Te 11.160697 11.166739 9.046357 4.361452 8.236331 40 Cd 2.850148 7.001852 8.764538 7.012887 2.846237 41 Te 4.343745 8.238768 7.329894 8.234740 4.350486 31 32 33 34 35 31 H 0.000000 32 Cd 10.361429 0.000000 33 Cd 12.112207 4.811671 0.000000 34 Cd 13.345239 7.659927 3.985883 0.000000 35 Cd 13.217637 8.836746 7.631164 4.828680 0.000000 36 Cd 12.783931 3.529643 7.368020 9.449907 9.458844 37 Cd 15.173300 9.408726 9.396711 7.377131 3.578738 38 Te 10.021609 2.833672 7.582454 9.960415 9.974123 39 Te 13.373665 9.923292 9.897142 7.590778 2.830593 40 Cd 15.357836 7.347109 3.548560 3.562105 7.385044 41 Te 13.677689 7.592878 2.832838 2.842111 7.607782 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.641867 0.000000 38 Te 2.999970 9.907341 0.000000 39 Te 9.898455 3.038908 10.293026 0.000000 40 Cd 8.647968 8.642700 9.895163 9.901376 0.000000 41 Te 9.906265 9.902794 10.297624 10.293590 2.990274 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.437806 -0.050234 1.817809 2 6 0 -4.282343 0.790924 6.220901 3 52 0 0.612298 0.092651 -1.782738 4 6 0 -4.705355 -0.149634 7.181483 5 48 0 -0.615107 -2.439235 -2.583425 6 6 0 -3.987913 -1.331788 7.406049 7 48 0 -0.734392 2.604454 -2.511230 8 6 0 -2.805867 -1.587755 6.655726 9 48 0 3.513298 0.112030 -1.277167 10 6 0 -2.380028 -0.674274 5.640955 11 52 0 -1.859545 -2.667330 1.654738 12 6 0 -3.130705 0.529727 5.430569 13 52 0 -1.944380 2.459522 1.757073 14 16 0 -0.934125 -1.035172 4.649576 15 52 0 2.371697 -0.005359 2.808265 16 6 0 -5.926936 0.167577 7.955017 17 52 0 -3.420769 -2.750759 -3.178448 18 8 0 -6.478787 1.275853 8.022687 19 52 0 0.554058 -5.038354 -2.147560 20 8 0 -6.446356 -0.949598 8.637651 21 48 0 0.220540 -4.442774 0.743947 22 1 0 -4.845740 1.708651 6.113651 23 48 0 -3.863795 -2.074307 -0.315610 24 1 0 -4.312956 -1.988022 8.199681 25 1 0 -2.226474 -2.491573 6.817277 26 52 0 0.334663 5.197359 -1.910449 27 52 0 -3.544737 2.771666 -3.108597 28 1 0 -2.809649 1.229250 4.665820 29 52 0 5.121155 -2.239050 -0.809584 30 52 0 5.019812 2.504388 -0.706529 31 1 0 -7.243701 -0.716131 9.156248 32 48 0 -3.902956 1.928607 -0.288539 33 48 0 0.059648 4.366705 0.938498 34 48 0 3.443056 2.451869 1.817827 35 48 0 3.551578 -2.374430 1.711927 36 48 0 -4.158438 -0.006330 -3.229478 37 48 0 3.148484 -4.212410 -1.332200 38 52 0 -5.840421 -0.087826 -0.746716 39 52 0 2.844045 -5.110668 1.554911 40 48 0 2.958201 4.425280 -1.107776 41 52 0 2.643460 5.178743 1.768849 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0102225 0.0099368 0.0078775 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3922.6316857144 Hartrees. Warning! Te atom 19 may be hypervalent but has no d functions. Warning! Te atom 26 may be hypervalent but has no d functions. Warning! Te atom 27 may be hypervalent but has no d functions. Warning! Te atom 29 may be hypervalent but has no d functions. Warning! Te atom 38 may be hypervalent but has no d functions. Warning! Te atom 39 may be hypervalent but has no d functions. Warning! Te atom 41 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15877 LenP2D= 42246. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7649 S= 0.5074 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) = -1160.83065924 A.U. after 19 cycles Convg = 0.5174D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7631 S= 0.5065 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7631, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15877 LenP2D= 42246. 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 -0.001253607 -0.001927885 0.000324022 2 6 -0.002960178 -0.010105849 0.020395816 3 52 0.000363681 -0.000266976 -0.000697901 4 6 -0.002230670 0.006368903 -0.002363437 5 48 0.000662408 0.000448378 0.001270591 6 6 -0.003977001 -0.017345345 0.018410846 7 48 0.000475161 -0.000047524 0.001381266 8 6 0.001046950 0.010479284 -0.008290909 9 48 -0.000190562 0.000356445 0.002178306 10 6 -0.001006294 0.011183382 -0.010669791 11 52 -0.000565167 -0.000669002 -0.001941207 12 6 0.005930946 0.000733696 -0.016274548 13 52 -0.000697580 0.000487165 -0.002330429 14 16 0.001232837 -0.004045008 0.001629567 15 52 0.000290537 -0.000133800 -0.003605520 16 6 0.008890618 -0.001773031 -0.011940200 17 52 -0.000009921 -0.002953853 0.004700129 18 8 -0.001360154 0.002912713 0.000092905 19 52 -0.000178935 0.004603502 0.003057291 20 8 -0.006575106 -0.002663256 0.010293533 21 48 0.001285685 0.002454348 0.001079305 22 1 -0.000952417 0.002896036 0.001891922 23 48 0.002160941 -0.000780419 0.002522923 24 1 0.005653270 -0.002167933 0.000473568 25 1 0.000040603 -0.000459363 -0.001474415 26 52 0.003149348 0.001779402 0.003095875 27 52 -0.001879764 -0.001172120 0.004420474 28 1 -0.001148224 0.000916747 -0.000416410 29 52 -0.002773331 0.003167565 0.003660347 30 52 0.003929846 -0.000196502 0.003594980 31 1 -0.001827214 0.003124443 -0.002135006 32 48 -0.004041241 0.000096363 0.001082847 33 48 0.001799030 0.003727021 0.000552144 34 48 0.000670433 -0.001773582 0.002885554 35 48 -0.002634800 0.000533022 0.001941440 36 48 0.000715741 0.001283072 -0.001582684 37 48 0.000785847 -0.002520282 -0.002907101 38 52 0.001386906 0.001472591 -0.009262198 39 52 0.001864471 -0.005279797 -0.006070293 40 48 -0.001657979 -0.000293705 -0.000483859 41 52 -0.004415116 -0.002448847 -0.008489743 ------------------------------------------------------------------- Cartesian Forces: Max 0.020395816 RMS 0.004940460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020230265 RMS 0.002560581 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -9.44D-03 DEPred=-1.48D-02 R= 6.39D-01 SS= 1.41D+00 RLast= 9.33D-01 DXNew= 5.0454D+00 2.7986D+00 Trust test= 6.39D-01 RLast= 9.33D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00232 0.00235 0.00240 0.00246 Eigenvalues --- 0.00277 0.00285 0.00323 0.00401 0.00615 Eigenvalues --- 0.00669 0.00732 0.00760 0.00863 0.01294 Eigenvalues --- 0.01359 0.01429 0.01475 0.01641 0.02042 Eigenvalues --- 0.02071 0.02087 0.02112 0.02394 0.02667 Eigenvalues --- 0.02725 0.02766 0.03138 0.03225 0.03471 Eigenvalues --- 0.03564 0.03726 0.04713 0.04847 0.05028 Eigenvalues --- 0.05189 0.05556 0.05629 0.05740 0.05943 Eigenvalues --- 0.05991 0.06382 0.06487 0.06595 0.06652 Eigenvalues --- 0.06729 0.06834 0.06917 0.06972 0.06991 Eigenvalues --- 0.07039 0.07069 0.07184 0.07304 0.07496 Eigenvalues --- 0.07510 0.07583 0.07740 0.07815 0.07856 Eigenvalues --- 0.07898 0.08010 0.08190 0.08233 0.08273 Eigenvalues --- 0.08361 0.08548 0.08684 0.08836 0.08935 Eigenvalues --- 0.09215 0.09731 0.10013 0.10169 0.10846 Eigenvalues --- 0.11183 0.12022 0.12339 0.12590 0.12976 Eigenvalues --- 0.13389 0.13968 0.14691 0.14809 0.15249 Eigenvalues --- 0.15382 0.15769 0.15981 0.16020 0.16049 Eigenvalues --- 0.16222 0.16291 0.16686 0.17913 0.20639 Eigenvalues --- 0.21803 0.22425 0.23567 0.24452 0.24863 Eigenvalues --- 0.25180 0.25576 0.26886 0.27463 0.28041 Eigenvalues --- 0.28557 0.28679 0.33461 0.37112 0.37209 Eigenvalues --- 0.37233 0.37413 0.40157 0.43633 0.54444 Eigenvalues --- 0.60938 0.84551 RFO step: Lambda=-1.17981456D-02 EMin= 2.30609916D-03 Quartic linear search produced a step of -0.12410. Iteration 1 RMS(Cart)= 0.05633192 RMS(Int)= 0.00249251 Iteration 2 RMS(Cart)= 0.00327398 RMS(Int)= 0.00066951 Iteration 3 RMS(Cart)= 0.00001379 RMS(Int)= 0.00066945 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00066945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.09266 0.00275 -0.01750 0.01139 -0.00623 7.08643 R2 5.63668 0.00136 -0.00804 0.03997 0.03135 5.66803 R3 5.53284 0.00265 0.00122 0.03268 0.03363 5.56647 R4 5.74282 0.00044 0.00262 0.01722 0.01984 5.76266 R5 5.63009 0.00086 -0.00634 0.03560 0.02870 5.65879 R6 2.66331 0.00475 0.00735 -0.01808 -0.01074 2.65258 R7 2.68522 -0.01989 -0.00819 -0.00283 -0.01126 2.67396 R8 2.04505 0.00258 -0.00012 0.00603 0.00592 2.05096 R9 5.52824 -0.00133 0.00344 -0.02253 -0.01861 5.50963 R10 5.55895 -0.00203 0.00111 -0.02610 -0.02441 5.53455 R11 5.56484 -0.00177 0.00341 -0.02901 -0.02514 5.53970 R12 2.64740 0.01059 0.00630 0.00461 0.01113 2.65853 R13 2.79733 0.00395 0.00215 0.00755 0.00970 2.80703 R14 5.45173 -0.00153 0.00004 -0.00563 -0.00546 5.44627 R15 5.44830 -0.00159 -0.00029 -0.00630 -0.00638 5.44192 R16 2.68962 -0.02023 -0.00946 -0.00047 -0.00969 2.67993 R17 2.04068 0.00326 0.00090 0.00388 0.00478 2.04546 R18 5.42025 -0.00095 0.00084 -0.00323 -0.00218 5.41806 R19 5.43862 -0.00103 0.00022 -0.00145 -0.00098 5.43764 R20 2.70273 -0.00668 -0.00197 -0.00426 -0.00621 2.69653 R21 2.05162 0.00021 -0.00084 0.00437 0.00353 2.05515 R22 5.45454 -0.00173 -0.00038 -0.00736 -0.00755 5.44699 R23 5.45034 -0.00174 0.00028 -0.00784 -0.00742 5.44292 R24 2.71055 -0.00739 -0.00039 -0.01502 -0.01563 2.69492 R25 3.38241 0.00367 -0.00113 0.01767 0.01654 3.39895 R26 5.44703 0.00013 -0.00004 -0.00002 -0.00004 5.44699 R27 5.42814 0.00072 0.00118 0.00351 0.00463 5.43277 R28 2.05037 0.00065 -0.00001 0.00170 0.00169 2.05207 R29 5.44504 -0.00070 -0.00110 -0.00563 -0.00695 5.43809 R30 5.45196 -0.00055 -0.00121 -0.00540 -0.00684 5.44512 R31 5.40037 0.00069 0.00142 0.00519 0.00652 5.40689 R32 5.41352 0.00022 0.00109 -0.00035 0.00069 5.41421 R33 2.34310 0.00296 -0.00001 0.00192 0.00191 2.34501 R34 2.66168 -0.01125 -0.00442 -0.00137 -0.00579 2.65589 R35 5.62164 0.00349 0.00261 0.03936 0.04199 5.66363 R36 5.37116 0.00070 -0.00653 0.00550 -0.00158 5.36958 R37 5.61435 0.00216 0.00566 0.02711 0.03289 5.64724 R38 5.37096 0.00193 -0.00691 0.01201 0.00457 5.37553 R39 1.85078 0.00340 -0.00041 0.00843 0.00802 1.85880 R40 5.34045 0.00245 -0.00522 0.03896 0.03445 5.37490 R41 7.56495 0.00340 -0.01361 0.01186 -0.00364 7.56131 R42 5.35797 0.00116 -0.00675 0.04224 0.03711 5.39508 R43 5.63193 0.00357 0.00674 0.03386 0.04070 5.67263 R44 5.38600 0.00048 -0.00812 0.00486 -0.00387 5.38213 R45 5.60322 0.00350 0.00641 0.03541 0.04196 5.64518 R46 5.38108 0.00065 -0.00814 0.00690 -0.00179 5.37929 R47 5.61853 0.00243 0.00532 0.03084 0.03629 5.65482 R48 5.36453 0.00188 -0.00690 0.01174 0.00431 5.36884 R49 5.62532 0.00400 0.00208 0.04385 0.04598 5.67130 R50 5.37861 0.00035 -0.00659 0.00183 -0.00536 5.37325 R51 5.35486 0.00165 -0.00568 0.04354 0.03941 5.39428 R52 7.53223 0.00372 -0.01340 0.01257 -0.00311 7.52911 R53 5.35329 0.00130 -0.00620 0.04219 0.03779 5.39108 R54 5.37081 0.00074 -0.00778 0.04191 0.03599 5.40680 R55 5.34905 0.00265 -0.00542 0.04109 0.03629 5.38534 A1 1.68536 -0.00071 -0.00041 -0.00792 -0.00807 1.67729 A2 1.66236 -0.00016 -0.00008 0.00129 0.00142 1.66378 A3 2.83028 -0.00031 0.00313 -0.00071 0.00247 2.83275 A4 1.62533 -0.00025 -0.00054 0.00067 0.00035 1.62568 A5 2.10099 0.00013 -0.00040 -0.00626 -0.00667 2.09432 A6 1.25427 0.00039 0.00374 0.00458 0.00818 1.26245 A7 2.07244 -0.00011 0.00091 0.01003 0.01077 2.08321 A8 1.78556 0.00044 -0.00274 -0.00164 -0.00459 1.78096 A9 2.07056 0.00031 -0.00021 -0.00193 -0.00218 2.06839 A10 1.41933 0.00020 0.00000 0.00513 0.00477 1.42410 A11 2.09402 -0.00106 -0.00216 0.00740 0.00502 2.09904 A12 2.06830 0.00261 0.00504 -0.00622 -0.00112 2.06718 A13 2.12080 -0.00155 -0.00290 -0.00134 -0.00417 2.11664 A14 1.68326 0.00065 -0.00140 0.01645 0.01486 1.69812 A15 1.71327 0.00028 -0.00107 0.00984 0.00859 1.72186 A16 1.68220 0.00056 -0.00130 0.01544 0.01399 1.69619 A17 2.07048 -0.00038 0.00004 -0.00771 -0.00774 2.06274 A18 2.05557 0.00009 0.00152 0.00004 0.00122 2.05680 A19 2.08046 -0.00032 -0.00005 -0.00951 -0.00963 2.07084 A20 2.11611 -0.00401 0.00013 -0.01553 -0.01539 2.10071 A21 2.04974 0.00271 0.00266 0.00666 0.00887 2.05860 A22 2.11727 0.00130 -0.00288 0.00944 0.00612 2.12339 A23 2.16270 0.00035 0.00084 -0.00156 -0.00072 2.16199 A24 2.17573 0.00007 -0.00046 -0.00578 -0.00617 2.16956 A25 1.90521 -0.00049 0.00106 0.00349 0.00456 1.90977 A26 2.08583 -0.00036 -0.00196 0.01218 0.00950 2.09533 A27 2.06740 0.00379 0.00464 0.00109 0.00419 2.07160 A28 2.12719 -0.00328 -0.00236 -0.00715 -0.01105 2.11614 A29 2.15244 0.00012 0.00062 0.00154 0.00207 2.15451 A30 2.15083 0.00015 0.00069 0.00072 0.00140 2.15222 A31 1.93361 -0.00035 0.00004 -0.00585 -0.00567 1.92795 A32 2.10186 -0.00015 0.00098 -0.00415 -0.00305 2.09881 A33 2.11121 -0.00130 -0.00100 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2.21861 D165 -2.22426 0.00100 0.00473 0.00158 0.00626 -2.21800 D166 0.02254 0.00006 -0.00085 0.00348 0.00258 0.02513 D167 -0.48693 0.00041 0.00099 -0.00077 -0.00001 -0.48694 D168 1.52001 -0.00046 0.00018 -0.00264 -0.00233 1.51768 D169 2.31525 0.00119 0.00183 0.01709 0.01783 2.33308 D170 -2.24547 -0.00031 0.00930 -0.02606 -0.01701 -2.26248 D171 -0.23852 -0.00118 0.00849 -0.02794 -0.01933 -0.25785 D172 0.55671 0.00048 0.01014 -0.00821 0.00083 0.55754 D173 0.07685 0.00002 -0.01562 0.02408 0.00858 0.08544 D174 1.51413 0.00064 -0.01368 0.02302 0.00978 1.52390 D175 0.46474 -0.00034 -0.00078 0.00005 -0.00057 0.46417 D176 -1.52929 0.00036 0.00011 0.00177 0.00183 -1.52745 D177 -2.32056 -0.00131 -0.00204 -0.01636 -0.01733 -2.33789 D178 2.23239 0.00047 -0.00919 0.02548 0.01642 2.24881 D179 0.23836 0.00117 -0.00831 0.02720 0.01883 0.25719 D180 -0.55291 -0.00050 -0.01046 0.00906 -0.00034 -0.55325 D181 -0.08517 -0.00017 0.01632 -0.02839 -0.01217 -0.09734 D182 -1.50972 -0.00070 0.01414 -0.02553 -0.01187 -1.52158 D183 -0.42591 0.00023 0.00119 -0.00067 0.00019 -0.42572 D184 2.29810 0.00001 0.00397 0.00241 0.00586 2.30395 D185 -2.18288 -0.00050 0.00909 -0.02567 -0.01691 -2.19978 D186 0.54113 -0.00072 0.01187 -0.02259 -0.01124 0.52989 D187 0.08120 0.00084 -0.01769 0.05209 0.03441 0.11561 D188 1.48888 0.00120 -0.01650 0.05294 0.03663 1.52551 D189 0.42824 -0.00048 -0.00157 0.00385 0.00260 0.43084 D190 -1.51120 0.00049 -0.00055 0.00372 0.00302 -1.50818 D191 -2.30463 -0.00114 -0.00259 -0.01626 -0.01791 -2.32254 D192 2.19261 0.00022 -0.00991 0.03277 0.02327 2.21588 D193 0.25317 0.00118 -0.00889 0.03264 0.02369 0.27686 D194 -0.54026 -0.00044 -0.01093 0.01266 0.00275 -0.53751 D195 -0.12602 0.00010 0.01551 -0.02401 -0.00863 -0.13465 D196 -1.52630 -0.00056 0.01415 -0.02401 -0.01003 -1.53633 D197 0.02611 0.00008 -0.00042 -0.00412 -0.00454 0.02157 D198 2.21369 -0.00105 -0.00508 -0.00349 -0.00839 2.20530 D199 -2.20139 0.00116 0.00505 -0.00429 0.00062 -2.20077 D200 -0.01380 0.00003 0.00038 -0.00365 -0.00323 -0.01703 D201 0.80617 0.00411 0.00515 0.07092 0.07571 0.88188 D202 -1.80847 0.00322 0.00361 0.04801 0.05218 -1.75629 Item Value Threshold Converged? Maximum Force 0.020230 0.000450 NO RMS Force 0.002561 0.000300 NO Maximum Displacement 0.387087 0.001800 NO RMS Displacement 0.056541 0.001200 NO Predicted change in Energy=-7.568619D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.421935 -0.522202 2.326138 2 6 0 0.294187 0.901056 -3.436936 3 52 0 0.635553 0.298150 5.979043 4 6 0 1.032058 0.341929 -4.492041 5 48 0 3.542937 0.416466 6.162514 6 6 0 1.729952 -0.865943 -4.309927 7 48 0 -0.852652 2.820476 5.952083 8 6 0 1.691079 -1.526506 -3.055610 9 48 0 -0.702328 -2.112583 6.975055 10 6 0 0.949245 -0.968475 -1.971893 11 52 0 3.380637 -0.566378 1.835740 12 6 0 0.234336 0.247198 -2.183498 13 52 0 -1.155263 1.858217 1.603024 14 16 0 0.890297 -1.824587 -0.391159 15 52 0 -1.022929 -3.098057 2.820485 16 6 0 1.082468 1.085440 -5.776996 17 52 0 5.112599 2.692007 5.347498 18 8 0 0.425295 2.100011 -6.057473 19 52 0 5.249972 -1.891314 6.392879 20 8 0 1.979258 0.522660 -6.701274 21 48 0 4.264485 -2.611106 3.665023 22 1 0 -0.244675 1.825933 -3.616255 23 48 0 4.101366 2.113650 2.586104 24 1 0 2.302507 -1.265161 -5.137226 25 1 0 2.218616 -2.465349 -2.903899 26 52 0 -3.715673 2.965476 5.902619 27 52 0 0.295951 5.324281 5.120489 28 1 0 -0.340582 0.674456 -1.367339 29 52 0 0.597260 -4.653596 7.378402 30 52 0 -3.562996 -2.386976 7.168032 31 1 0 1.971746 1.018668 -7.550662 32 48 0 0.571991 3.994538 2.459746 33 48 0 -3.495471 1.562600 3.257924 34 48 0 -3.420581 -2.314838 4.171157 35 48 0 0.815219 -4.632281 4.394023 36 48 0 3.044052 4.600370 4.956137 37 48 0 3.291402 -3.892201 6.895126 38 52 0 3.253294 4.726790 1.809548 39 52 0 3.564903 -5.329858 4.122032 40 48 0 -4.364058 0.252325 6.477155 41 52 0 -5.502392 -0.434284 3.609210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.937593 0.000000 3 Te 3.749976 9.441435 0.000000 4 C 6.899750 1.403682 10.478680 0.000000 5 Cd 5.033839 10.145869 2.915569 10.946672 0.000000 6 C 6.772476 2.438405 10.412287 1.406832 10.705303 7 Cd 5.093677 9.651585 2.928756 10.898397 5.014454 8 C 5.619837 2.826619 9.277309 2.447181 9.600955 9 Cd 5.040407 10.885064 2.931484 11.854410 5.007853 10 C 4.353193 2.463858 8.057303 2.841683 8.649502 11 Te 2.999393 6.283363 5.044785 6.810408 4.439966 12 C 4.578645 1.414997 8.172555 2.444321 8.979500 13 Te 2.945648 5.330878 4.978993 6.650814 6.703781 14 S 3.049471 4.130525 6.719403 4.640164 7.416836 15 Te 2.994502 7.542083 4.925574 8.338436 6.660944 16 C 8.287436 2.476139 11.790844 1.485415 12.208740 17 Te 6.439106 10.177960 5.115989 10.908263 2.882044 18 O 8.784130 2.884769 12.172453 2.430965 12.723289 19 Te 6.459318 11.357042 5.124244 11.885271 2.879737 20 O 9.220150 3.693041 12.753289 2.410511 12.958913 21 Cd 4.573983 8.862075 5.194960 9.257791 3.990525 22 H 6.424184 1.085323 9.755955 2.144602 10.580970 23 Cd 4.533598 7.227863 5.178796 7.915794 3.997872 24 H 7.732422 3.408347 11.348749 2.147799 11.491330 25 H 5.861499 3.914108 9.436613 3.436703 9.605131 26 Te 6.486518 10.371504 5.104276 11.724884 7.697558 27 Te 6.481175 9.632987 5.110228 10.852024 5.976234 28 H 3.956665 2.176582 7.420497 3.429064 8.476259 29 Te 6.528746 12.162136 5.145819 12.886107 5.988399 30 Te 6.542247 11.753908 5.123613 12.826486 7.704845 31 H 10.115699 4.444185 13.614605 3.270496 13.816023 32 Cd 4.521207 6.664658 5.104192 7.866420 5.944712 33 Cd 4.534390 7.721418 5.105750 9.058174 7.699964 34 Cd 4.624129 9.056741 5.152512 10.096308 7.740550 35 Cd 4.617745 9.602771 5.182057 10.185869 6.004820 36 Cd 6.327175 9.575509 5.035504 10.557013 4.382839 37 Cd 6.361319 11.777526 5.044976 12.357187 4.377740 38 Te 5.986266 7.135695 6.621942 7.991928 6.132789 39 Te 6.018060 10.327627 6.610905 10.620110 6.097893 40 Cd 6.382520 10.973117 5.024572 12.224948 7.914955 41 Te 6.062315 9.221260 6.620192 10.437041 9.437220 6 7 8 9 10 6 C 0.000000 7 Cd 11.205730 0.000000 8 C 1.418156 10.320143 0.000000 9 Cd 11.611241 5.040252 10.328898 0.000000 10 C 2.467067 8.966180 1.426940 9.169764 0.000000 11 Te 6.370536 6.807040 5.263246 6.743435 4.535573 12 C 2.828011 8.601801 2.455342 9.503947 1.426090 13 Te 7.120991 4.464507 6.423464 6.695604 5.019879 14 S 4.120772 8.053024 2.798107 7.541917 1.798645 15 Te 7.962630 6.698129 6.660639 4.281869 5.602810 16 C 2.525752 12.013589 3.820813 13.267541 4.326098 17 Te 10.833613 5.997187 10.005742 7.716632 9.181837 18 O 3.681430 12.098828 4.874937 13.742789 5.136350 19 Te 11.313355 7.722518 10.103106 5.984795 9.450784 20 O 2.776493 13.168414 4.192016 14.183702 5.064726 21 Cd 8.548057 7.804987 7.277752 5.989497 6.742691 22 H 3.409769 9.639079 3.911562 11.309164 3.455154 23 Cd 7.877616 6.030896 7.133664 7.758828 6.341191 24 H 1.082413 12.231935 2.185239 12.508178 3.455238 25 H 2.184905 10.761090 1.087538 10.307768 2.172687 26 Te 12.191419 2.867116 11.386867 6.001420 9.962197 27 Te 11.371366 2.877477 10.757707 7.729354 9.504076 28 H 3.913919 7.644708 3.438334 8.803067 2.174479 29 Te 12.338815 7.745862 10.947317 2.882424 10.056442 30 Te 12.730765 5.995169 11.526863 2.880269 10.291292 31 H 3.756671 13.912148 5.173217 15.098074 6.009734 32 Cd 8.413895 3.950246 7.883745 7.701222 6.664327 33 Cd 9.511847 3.978095 8.735193 5.926692 7.315246 34 Cd 10.027766 6.011440 8.886884 3.910454 7.658012 35 Cd 9.527895 7.794417 8.118498 3.913254 7.346178 36 Cd 10.838237 4.398208 10.176308 7.948279 9.132243 37 Cd 11.711088 7.944970 10.352522 4.373021 9.625898 38 Te 8.428950 6.136239 8.075518 9.439621 7.214152 39 Te 9.715530 9.449436 8.336381 6.058042 7.937207 40 Cd 12.439800 4.381903 11.432521 4.387363 10.055245 41 Te 10.733400 6.140244 9.867057 6.098050 8.547380 11 12 13 14 15 11 Te 0.000000 12 C 5.168693 0.000000 13 Te 5.148515 4.343285 0.000000 14 S 3.569868 2.816924 4.660915 0.000000 15 Te 5.174023 6.149089 5.105329 3.949281 0.000000 16 C 8.121812 3.786186 7.750440 6.124739 9.790354 17 Te 5.094036 9.300024 7.348632 8.435617 8.806551 18 O 8.840050 4.298495 7.825589 6.908387 10.389196 19 Te 5.100724 10.162878 8.833388 8.064390 7.318984 20 O 8.719545 4.850869 8.976097 6.820041 10.620105 21 Cd 2.882425 7.656187 7.321227 5.334451 5.376534 22 H 6.970673 2.185096 5.298216 5.001570 8.141436 23 Cd 2.874900 6.417684 5.353862 5.889378 7.312676 24 H 7.090340 3.910124 8.194061 4.983216 8.817210 25 H 5.236464 3.437187 7.098496 2.913566 6.608820 26 Te 8.909046 9.400899 5.125254 9.152666 7.315521 27 Te 7.416517 8.895437 5.147055 9.046426 8.829793 28 H 5.064272 1.085908 3.299706 2.951814 5.677616 29 Te 7.427896 10.750788 8.878628 8.273768 5.081272 30 Te 8.942144 10.431190 7.401902 8.791443 5.085149 31 H 9.622987 5.693874 9.709428 7.778953 11.553190 32 Cd 5.392572 5.976311 2.877716 6.487773 7.278655 33 Cd 7.337303 6.726873 2.881432 6.635043 5.294010 34 Cd 7.400531 7.765572 5.398274 6.295932 2.861203 35 Cd 5.445893 8.210392 7.334783 5.548581 2.865075 36 Cd 6.045284 8.821508 6.032994 8.632051 8.964772 37 Cd 6.055283 10.435598 8.991467 7.945457 5.987221 38 Te 5.294765 6.717534 5.263719 7.303931 8.974203 39 Te 5.286949 9.052953 8.960681 6.309464 5.265280 40 Cd 9.066052 9.805721 6.052471 8.893568 5.979919 41 Te 9.059296 8.181072 5.308283 7.668271 5.270993 16 17 18 19 20 16 C 0.000000 17 Te 11.940576 0.000000 18 O 1.240926 12.344822 0.000000 19 Te 13.203599 4.703033 13.936264 0.000000 20 O 1.405434 12.637119 2.305931 13.710641 0.000000 21 Cd 10.627389 5.627879 11.465641 2.988392 11.068101 22 H 2.641674 10.478518 2.546276 12.007991 4.020167 23 Cd 8.950553 2.997062 9.392822 5.643631 9.658674 24 H 2.724542 11.553581 3.961712 11.917338 2.397299 25 H 4.706764 10.151798 5.831256 9.795342 4.837929 26 Te 12.765974 8.849933 12.686230 10.208406 14.044846 27 Te 11.719281 5.493678 11.634409 8.844552 12.870243 28 H 4.651779 8.882383 4.961464 9.902447 5.818553 29 Te 14.360935 8.858371 15.038734 5.499926 15.064555 30 Te 14.184913 10.216475 14.524238 8.860866 15.216446 31 H 1.985237 13.380117 2.406331 14.616329 0.983636 32 Cd 8.750278 5.536499 8.726613 8.485063 9.897405 33 Cd 10.139772 8.929767 10.121157 9.911621 11.412263 34 Cd 11.437006 9.963305 11.785862 8.960688 12.466733 35 Cd 11.671049 8.545278 12.438230 5.583490 12.289590 36 Cd 11.463101 2.841461 11.593502 7.005160 12.395836 37 Cd 13.792715 7.004549 14.556476 2.844609 14.355306 38 Te 8.690659 4.484914 8.762851 8.294152 9.577680 39 Te 12.054431 8.261202 12.987780 4.451943 12.406055 40 Cd 13.435882 9.850645 13.545063 9.850475 14.628114 41 Te 11.565933 11.201490 11.619160 11.202013 12.774855 21 22 23 24 25 21 Cd 0.000000 22 H 9.645561 0.000000 23 Cd 4.849123 7.578926 0.000000 24 H 9.118142 4.284432 8.619866 0.000000 25 H 6.881682 4.999036 7.392707 2.536777 0.000000 26 Te 9.989395 10.195849 8.534106 13.266309 11.927464 27 Te 8.990996 9.426633 5.586809 12.355878 11.347501 28 H 7.571409 2.528383 6.118161 4.996006 4.332307 29 Te 5.604417 12.789669 9.002249 13.077855 10.636866 30 Te 8.578506 12.044115 9.999607 13.677791 11.613654 31 H 12.009308 4.587348 10.415771 3.339154 5.813065 32 Cd 7.663011 6.502890 4.001274 9.400697 8.556296 33 Cd 8.820571 7.608636 7.646367 10.587319 9.318971 34 Cd 7.707412 9.374228 8.871505 10.977320 9.048736 35 Cd 4.063745 10.343909 7.718479 10.217349 7.741110 36 Cd 7.427101 9.591618 3.594265 11.697450 10.601222 37 Cd 3.608554 12.477581 7.435991 12.355434 9.960305 38 Te 7.636100 7.077435 2.854955 9.223077 8.661063 39 Te 2.844273 11.207110 7.619231 10.190646 7.705946 40 Cd 9.516253 11.014648 9.500958 13.477377 11.778010 41 Te 10.006676 9.217349 9.988538 11.751892 10.303387 26 27 28 29 30 26 Te 0.000000 27 Te 4.718984 0.000000 28 H 8.336205 8.007370 0.000000 29 Te 8.878602 10.234597 10.283758 0.000000 30 Te 5.502120 8.862696 9.623351 4.742315 0.000000 31 H 14.735249 13.487203 6.610508 16.029371 16.089491 32 Cd 5.594319 2.987301 5.148041 9.949072 8.943701 33 Cd 3.001827 5.656348 5.668790 8.507048 5.558116 34 Cd 5.564778 8.548098 7.006941 5.647943 3.001124 35 Cd 8.973893 9.996525 7.917741 2.992404 5.648476 36 Cd 7.018731 2.846598 8.176485 9.873705 9.867551 37 Cd 9.854536 9.852187 10.115038 2.841069 7.023029 38 Te 8.271756 4.479420 6.279329 11.227569 11.215205 39 Te 11.179886 11.188997 9.024290 4.457374 8.291298 40 Cd 2.848102 7.020040 8.826247 7.035267 2.843400 41 Te 4.473305 8.310585 7.255318 8.319565 4.498831 31 32 33 34 35 31 H 0.000000 32 Cd 10.536763 0.000000 33 Cd 12.124844 4.805794 0.000000 34 Cd 13.326309 7.660143 3.984235 0.000000 35 Cd 13.264474 8.844354 7.632124 4.833448 0.000000 36 Cd 13.053676 3.565121 7.407924 9.498831 9.514490 37 Cd 15.314663 9.448198 9.436404 7.413420 3.596487 38 Te 10.149190 2.854529 7.593136 9.985106 10.010791 39 Te 13.382590 9.933030 9.904623 7.608532 2.849800 40 Cd 15.411338 7.382974 3.582557 3.577443 7.417798 41 Te 13.509869 7.604858 2.852837 2.861155 7.625702 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.714621 0.000000 38 Te 3.156072 10.007576 0.000000 39 Te 9.978800 3.135557 10.323801 0.000000 40 Cd 8.723479 8.715380 9.991569 9.978768 0.000000 41 Te 10.010178 10.004261 10.321701 10.317242 3.161066 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.440126 -0.046481 1.814063 2 6 0 -4.312327 0.789194 6.237038 3 52 0 0.621677 0.071462 -1.780515 4 6 0 -4.684141 -0.104182 7.253875 5 48 0 -0.529038 -2.482049 -2.590438 6 6 0 -3.931018 -1.269313 7.487226 7 48 0 -0.766239 2.526748 -2.569735 8 6 0 -2.788971 -1.547575 6.693839 9 48 0 3.512326 0.181586 -1.305523 10 6 0 -2.400762 -0.651574 5.653341 11 52 0 -1.813867 -2.707952 1.653556 12 6 0 -3.167641 0.532713 5.445755 13 52 0 -2.022554 2.435984 1.713402 14 16 0 -0.939182 -1.003854 4.666019 15 52 0 2.376188 0.093631 2.821928 16 6 0 -5.910250 0.201124 8.034837 17 52 0 -3.317626 -2.862634 -3.211009 18 8 0 -6.577106 1.245286 7.964652 19 52 0 0.704884 -5.040928 -2.118778 20 8 0 -6.278078 -0.838177 8.906503 21 48 0 0.321582 -4.437101 0.782766 22 1 0 -4.906708 1.685964 6.094065 23 48 0 -3.817188 -2.172310 -0.337636 24 1 0 -4.250673 -1.946990 8.268374 25 1 0 -2.192737 -2.439996 6.869418 26 52 0 0.227542 5.155650 -2.002607 27 52 0 -3.574229 2.625010 -3.190551 28 1 0 -2.874311 1.225152 4.662377 29 52 0 5.173142 -2.118870 -0.797631 30 52 0 4.949923 2.618072 -0.764410 31 1 0 -7.075962 -0.597783 9.429121 32 48 0 -3.948414 1.826811 -0.336286 33 48 0 -0.059848 4.374664 0.881562 34 48 0 3.373567 2.568417 1.788897 35 48 0 3.612597 -2.258974 1.751790 36 48 0 -4.176645 -0.155307 -3.290809 37 48 0 3.280588 -4.185122 -1.267223 38 52 0 -5.894766 -0.238362 -0.644689 39 52 0 2.936485 -5.027348 1.733437 40 48 0 2.875279 4.520258 -1.167473 41 52 0 2.458092 5.277852 1.872979 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0101248 0.0098465 0.0078704 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3908.6601811525 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15853 LenP2D= 42138. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7631 S= 0.5065 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) = -1160.83740983 A.U. after 16 cycles Convg = 0.8524D-08 -V/T = 2.1823 = 0.0000 = 0.0000 = 0.5000 = 0.7626 S= 0.5063 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7626, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15853 LenP2D= 42138. 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 -0.001232549 -0.001809702 -0.000456436 2 6 -0.008693235 -0.004390077 0.016234352 3 52 0.000195095 -0.000031565 -0.000708556 4 6 0.004971140 0.002650153 -0.004141529 5 48 0.000416788 0.000253357 0.001139271 6 6 0.003285631 -0.010824373 0.013632451 7 48 0.000632657 -0.000143404 0.001251701 8 6 -0.001137389 0.005685629 -0.009212729 9 48 0.000098307 0.000374452 0.001858014 10 6 -0.002255315 0.003729962 -0.007400283 11 52 -0.001662287 -0.000856534 -0.001557504 12 6 0.003902894 0.004985954 -0.008557630 13 52 0.000021209 -0.000418804 -0.001739632 14 16 0.001764885 -0.001142015 -0.000118319 15 52 0.000929431 0.000700409 -0.003185475 16 6 0.005319440 -0.004097153 -0.009452152 17 52 -0.000506867 -0.001515318 0.002007000 18 8 -0.001028946 0.001814096 0.000777538 19 52 -0.000397672 0.002739878 0.001699617 20 8 -0.004894720 0.000092501 0.006899745 21 48 0.000447344 0.000820531 0.001695346 22 1 -0.000255119 0.000836557 0.002038935 23 48 0.001274054 0.001260472 0.002003030 24 1 0.001041697 -0.002519883 -0.000066208 25 1 0.000255613 0.001398591 -0.000980102 26 52 0.001576237 0.000271671 0.001535577 27 52 -0.000673152 -0.001134790 0.002249491 28 1 -0.000429922 0.000757540 -0.000465321 29 52 -0.001598805 0.002151671 0.001940362 30 52 0.001940898 0.000334176 0.001207040 31 1 -0.000940056 0.001273343 0.001272841 32 48 -0.001309732 0.000868400 0.001073657 33 48 -0.000089037 0.001747682 0.001354395 34 48 -0.000794005 -0.000094530 0.002461885 35 48 -0.000615456 0.000533274 0.002044117 36 48 0.000228228 0.000535864 -0.006617864 37 48 0.000489964 -0.003090364 -0.005959988 38 52 -0.000199108 -0.001556885 0.000666731 39 52 0.000204251 -0.000504471 -0.000851284 40 48 -0.002455978 -0.001296401 -0.006035588 41 52 0.002173588 -0.000389896 0.000463501 ------------------------------------------------------------------- Cartesian Forces: Max 0.016234352 RMS 0.003509085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016579023 RMS 0.001676045 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -6.75D-03 DEPred=-7.57D-03 R= 8.92D-01 SS= 1.41D+00 RLast= 5.06D-01 DXNew= 5.0454D+00 1.5166D+00 Trust test= 8.92D-01 RLast= 5.06D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00231 0.00235 0.00238 0.00245 Eigenvalues --- 0.00277 0.00284 0.00354 0.00377 0.00638 Eigenvalues --- 0.00751 0.00824 0.00841 0.00862 0.01243 Eigenvalues --- 0.01338 0.01435 0.01505 0.01665 0.02070 Eigenvalues --- 0.02138 0.02207 0.02298 0.02430 0.02674 Eigenvalues --- 0.02748 0.02873 0.03177 0.03251 0.03515 Eigenvalues --- 0.03559 0.03879 0.04716 0.04872 0.05176 Eigenvalues --- 0.05370 0.05622 0.05665 0.05797 0.06090 Eigenvalues --- 0.06288 0.06457 0.06550 0.06602 0.06669 Eigenvalues --- 0.06718 0.06912 0.06957 0.06965 0.07035 Eigenvalues --- 0.07062 0.07180 0.07232 0.07354 0.07493 Eigenvalues --- 0.07573 0.07723 0.07768 0.07826 0.07848 Eigenvalues --- 0.08013 0.08112 0.08189 0.08239 0.08346 Eigenvalues --- 0.08422 0.08539 0.08787 0.08912 0.09160 Eigenvalues --- 0.09200 0.09810 0.10012 0.10133 0.11045 Eigenvalues --- 0.11144 0.11925 0.12237 0.12522 0.13106 Eigenvalues --- 0.13407 0.14786 0.14882 0.14951 0.15609 Eigenvalues --- 0.15676 0.15824 0.15988 0.16002 0.16067 Eigenvalues --- 0.16287 0.16483 0.17586 0.17919 0.20593 Eigenvalues --- 0.21738 0.22314 0.23564 0.24283 0.24883 Eigenvalues --- 0.24986 0.25441 0.26954 0.27306 0.27587 Eigenvalues --- 0.28086 0.28632 0.28856 0.35478 0.37182 Eigenvalues --- 0.37215 0.37235 0.39006 0.40292 0.54518 Eigenvalues --- 0.59217 0.84555 RFO step: Lambda=-1.05675049D-02 EMin= 2.13857647D-03 Quartic linear search produced a step of 0.16296. Iteration 1 RMS(Cart)= 0.05552848 RMS(Int)= 0.00359462 Iteration 2 RMS(Cart)= 0.00387378 RMS(Int)= 0.00088171 Iteration 3 RMS(Cart)= 0.00001845 RMS(Int)= 0.00088158 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00088158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.08643 0.00153 -0.00102 0.07184 0.06965 7.15608 R2 5.66803 -0.00157 0.00511 0.01117 0.01721 5.68524 R3 5.56647 -0.00048 0.00548 0.01505 0.02150 5.58797 R4 5.76266 -0.00037 0.00323 -0.00668 -0.00345 5.75922 R5 5.65879 -0.00189 0.00468 0.00089 0.00653 5.66532 R6 2.65258 0.00945 -0.00175 0.04408 0.04234 2.69492 R7 2.67396 -0.01460 -0.00184 -0.05769 -0.05951 2.61444 R8 2.05096 0.00050 0.00096 0.00442 0.00538 2.05635 R9 5.50963 -0.00073 -0.00303 -0.01694 -0.02085 5.48878 R10 5.53455 -0.00104 -0.00398 -0.01892 -0.02384 5.51071 R11 5.53970 -0.00108 -0.00410 -0.02259 -0.02745 5.51225 R12 2.65853 0.00632 0.00181 0.05330 0.05511 2.71364 R13 2.80703 -0.00008 0.00158 0.00471 0.00629 2.81332 R14 5.44627 -0.00072 -0.00089 -0.00567 -0.00671 5.43956 R15 5.44192 -0.00090 -0.00104 -0.00678 -0.00790 5.43402 R16 2.67993 -0.01658 -0.00158 -0.06606 -0.06765 2.61227 R17 2.04546 0.00153 0.00078 0.00758 0.00836 2.05382 R18 5.41806 -0.00038 -0.00036 -0.00263 -0.00313 5.41493 R19 5.43764 -0.00060 -0.00016 -0.00484 -0.00513 5.43252 R20 2.69653 -0.00311 -0.00101 -0.01582 -0.01685 2.67968 R21 2.05515 -0.00122 0.00057 -0.00167 -0.00109 2.05405 R22 5.44699 -0.00105 -0.00123 -0.01044 -0.01169 5.43530 R23 5.44292 -0.00078 -0.00121 -0.00743 -0.00871 5.43421 R24 2.69492 -0.00262 -0.00255 -0.01297 -0.01552 2.67940 R25 3.39895 0.00011 0.00270 0.00218 0.00488 3.40382 R26 5.44699 -0.00003 -0.00001 -0.00601 -0.00600 5.44100 R27 5.43277 0.00048 0.00075 -0.00332 -0.00251 5.43026 R28 2.05207 0.00018 0.00028 0.00206 0.00234 2.05441 R29 5.43809 -0.00055 -0.00113 -0.00886 -0.00987 5.42822 R30 5.44512 -0.00040 -0.00112 -0.00847 -0.00954 5.43558 R31 5.40689 0.00035 0.00106 -0.00271 -0.00158 5.40531 R32 5.41421 0.00001 0.00011 -0.00368 -0.00351 5.41070 R33 2.34501 0.00185 0.00031 0.00314 0.00345 2.34846 R34 2.65589 -0.00964 -0.00094 -0.02804 -0.02899 2.62690 R35 5.66363 -0.00142 0.00684 -0.00886 -0.00181 5.66182 R36 5.36958 0.00116 -0.00026 0.01804 0.01814 5.38772 R37 5.64724 -0.00076 0.00536 -0.00794 -0.00234 5.64490 R38 5.37553 0.00147 0.00075 0.02126 0.02213 5.39767 R39 1.85880 -0.00045 0.00131 0.00184 0.00315 1.86195 R40 5.37490 0.00034 0.00561 0.02759 0.03300 5.40790 R41 7.56131 0.00067 -0.00059 0.06308 0.06187 7.62318 R42 5.39508 -0.00102 0.00605 0.00800 0.01417 5.40925 R43 5.67263 -0.00129 0.00663 -0.01318 -0.00632 5.66631 R44 5.38213 0.00070 -0.00063 0.01540 0.01504 5.39717 R45 5.64518 -0.00101 0.00684 -0.00849 -0.00140 5.64378 R46 5.37929 0.00083 -0.00029 0.01637 0.01643 5.39572 R47 5.65482 -0.00059 0.00591 -0.00322 0.00294 5.65776 R48 5.36884 0.00141 0.00070 0.02002 0.02088 5.38972 R49 5.67130 -0.00133 0.00749 -0.00680 0.00094 5.67224 R50 5.37325 0.00090 -0.00087 0.01523 0.01465 5.38790 R51 5.39428 -0.00037 0.00642 0.01924 0.02581 5.42008 R52 7.52911 0.00071 -0.00051 0.06252 0.06131 7.59043 R53 5.39108 -0.00078 0.00616 0.01270 0.01907 5.41015 R54 5.40680 -0.00131 0.00586 0.00365 0.00972 5.41652 R55 5.38534 0.00048 0.00591 0.03004 0.03575 5.42109 A1 1.67729 -0.00002 -0.00131 -0.00048 -0.00203 1.67526 A2 1.66378 0.00009 0.00023 0.00135 0.00136 1.66513 A3 2.83275 -0.00014 0.00040 -0.00676 -0.00657 2.82619 A4 1.62568 0.00012 0.00006 0.00568 0.00555 1.63123 A5 2.09432 -0.00003 -0.00109 0.00085 -0.00023 2.09409 A6 1.26245 -0.00016 0.00133 -0.01306 -0.01163 1.25082 A7 2.08321 -0.00008 0.00175 -0.00514 -0.00326 2.07995 A8 1.78096 0.00003 -0.00075 0.00302 0.00241 1.78337 A9 2.06839 0.00006 -0.00035 0.00240 0.00209 2.07048 A10 1.42410 -0.00006 0.00078 0.00284 0.00401 1.42812 A11 2.09904 -0.00203 0.00082 -0.01019 -0.00972 2.08932 A12 2.06718 0.00307 -0.00018 0.02279 0.02228 2.08945 A13 2.11664 -0.00103 -0.00068 -0.01139 -0.01240 2.10424 A14 1.69812 0.00020 0.00242 0.00976 0.01279 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0.00489 0.01202 0.01691 0.03885 D111 2.68807 0.00013 0.00413 0.01663 0.02075 2.70882 D112 -0.48576 0.00072 -0.00152 0.02622 0.02470 -0.46106 D113 -1.64923 0.00019 0.00008 0.01254 0.01298 -1.63625 D114 0.95253 0.00042 0.00469 0.00807 0.01248 0.96500 D115 0.24056 0.00002 0.00036 0.00256 0.00296 0.24351 D116 2.84231 0.00025 0.00498 -0.00192 0.00246 2.84477 D117 1.66886 -0.00009 -0.00042 -0.00760 -0.00840 1.66046 D118 -0.31838 -0.00023 -0.00019 -0.00440 -0.00452 -0.32290 D119 -0.96097 -0.00007 -0.00975 -0.00758 -0.01681 -0.97778 D120 -0.23224 0.00001 -0.00003 -0.00109 -0.00118 -0.23341 D121 -2.21948 -0.00013 0.00021 0.00211 0.00271 -2.21677 D122 -2.86207 0.00004 -0.00936 -0.00107 -0.00958 -2.87165 D123 0.36103 0.00020 -0.00014 0.00568 0.00544 0.36647 D124 -1.66755 0.00041 0.00201 0.01230 0.01474 -1.65282 D125 1.00629 -0.00002 0.00952 0.00555 0.01462 1.02092 D126 2.26181 -0.00019 -0.00102 -0.00620 -0.00758 2.25423 D127 0.23322 0.00002 0.00113 0.00042 0.00172 0.23494 D128 2.90706 -0.00041 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-0.02984 0.00037 -0.00073 0.00961 0.00888 -0.02096 D147 -0.48702 -0.00005 0.00012 -0.00286 -0.00213 -0.48915 D148 1.48556 -0.00009 -0.00017 -0.00310 -0.00275 1.48282 D149 2.29560 -0.00026 0.00297 -0.00826 -0.00508 2.29052 D150 -2.25669 -0.00116 -0.00339 -0.02433 -0.02629 -2.28298 D151 -0.28410 -0.00119 -0.00368 -0.02457 -0.02691 -0.31101 D152 0.52593 -0.00136 -0.00054 -0.02973 -0.02924 0.49669 D153 0.09620 0.00197 0.00238 0.12993 0.13154 0.22773 D154 1.54366 0.00174 0.00183 0.13011 0.13002 1.67369 D155 0.47612 -0.00003 -0.00058 0.00046 -0.00074 0.47538 D156 -2.28671 0.00005 -0.00128 0.00918 0.00760 -2.27911 D157 2.24155 0.00115 0.00237 0.02111 0.02158 2.26313 D158 -0.52128 0.00122 0.00167 0.02983 0.02992 -0.49137 D159 -0.08525 -0.00196 -0.00597 -0.13681 -0.14186 -0.22711 D160 -1.53527 -0.00184 -0.00579 -0.13836 -0.14216 -1.67742 D161 -0.93359 -0.00052 -0.01115 -0.00820 -0.01949 -0.95308 D162 1.74305 -0.00023 -0.00792 -0.00719 -0.01558 1.72746 D163 -0.02452 -0.00002 0.00018 -0.00100 -0.00082 -0.02534 D164 2.21861 0.00051 -0.00042 0.01219 0.01207 2.23067 D165 -2.21800 -0.00055 0.00102 -0.01449 -0.01375 -2.23175 D166 0.02513 -0.00003 0.00042 -0.00129 -0.00087 0.02426 D167 -0.48694 -0.00016 0.00000 -0.00314 -0.00253 -0.48947 D168 1.51768 -0.00019 -0.00038 -0.00607 -0.00595 1.51173 D169 2.33308 -0.00061 0.00291 -0.01380 -0.01078 2.32230 D170 -2.26248 -0.00122 -0.00277 -0.02408 -0.02538 -2.28786 D171 -0.25785 -0.00124 -0.00315 -0.02700 -0.02881 -0.28666 D172 0.55754 -0.00167 0.00014 -0.03473 -0.03364 0.52391 D173 0.08544 0.00204 0.00140 0.13152 0.13210 0.21754 D174 1.52390 0.00174 0.00159 0.13103 0.13088 1.65478 D175 0.46417 0.00007 -0.00009 0.00217 0.00140 0.46557 D176 -1.52745 0.00018 0.00030 0.00560 0.00539 -1.52206 D177 -2.33789 0.00052 -0.00282 0.01283 0.00990 -2.32799 D178 2.24881 0.00113 0.00268 0.02330 0.02447 2.27327 D179 0.25719 0.00124 0.00307 0.02674 0.02846 0.28564 D180 -0.55325 0.00158 -0.00006 0.03397 0.03296 -0.52029 D181 -0.09734 -0.00196 -0.00198 -0.13041 -0.13158 -0.22892 D182 -1.52158 -0.00179 -0.00193 -0.13066 -0.13081 -1.65239 D183 -0.42572 0.00005 0.00003 -0.00316 -0.00246 -0.42818 D184 2.30395 -0.00007 0.00095 -0.00885 -0.00749 2.29647 D185 -2.19978 -0.00113 -0.00275 -0.02389 -0.02488 -2.22466 D186 0.52989 -0.00125 -0.00183 -0.02958 -0.02990 0.49999 D187 0.11561 0.00192 0.00561 0.13363 0.13834 0.25395 D188 1.52551 0.00183 0.00597 0.13720 0.14121 1.66671 D189 0.43084 0.00010 0.00042 0.00551 0.00529 0.43613 D190 -1.50818 0.00002 0.00049 0.00372 0.00365 -1.50452 D191 -2.32254 0.00033 -0.00292 0.01053 0.00740 -2.31514 D192 2.21588 0.00125 0.00379 0.02573 0.02814 2.24402 D193 0.27686 0.00117 0.00386 0.02394 0.02650 0.30336 D194 -0.53751 0.00148 0.00045 0.03076 0.03025 -0.50726 D195 -0.13465 -0.00194 -0.00141 -0.12675 -0.12740 -0.26205 D196 -1.53633 -0.00168 -0.00164 -0.12986 -0.12973 -1.66606 D197 0.02157 -0.00002 -0.00074 -0.00064 -0.00143 0.02013 D198 2.20530 0.00078 -0.00137 0.01770 0.01656 2.22186 D199 -2.20077 -0.00074 0.00010 -0.01594 -0.01615 -2.21692 D200 -0.01703 0.00006 -0.00053 0.00240 0.00184 -0.01519 D201 0.88188 0.00067 0.01234 0.01527 0.02772 0.90960 D202 -1.75629 0.00028 0.00850 0.00780 0.01680 -1.73949 Item Value Threshold Converged? Maximum Force 0.016579 0.000450 NO RMS Force 0.001676 0.000300 NO Maximum Displacement 0.474213 0.001800 NO RMS Displacement 0.055595 0.001200 NO Predicted change in Energy=-7.350662D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.420487 -0.518460 2.309569 2 6 0 0.323034 0.935479 -3.402112 3 52 0 0.627789 0.295295 6.002121 4 6 0 1.051572 0.359531 -4.484353 5 48 0 3.520807 0.420652 6.228083 6 6 0 1.771216 -0.866835 -4.283792 7 48 0 -0.849125 2.809751 6.013071 8 6 0 1.743460 -1.485453 -3.047892 9 48 0 -0.701560 -2.093286 7.020035 10 6 0 1.002176 -0.918749 -1.980118 11 52 0 3.390315 -0.562171 1.830748 12 6 0 0.304413 0.300367 -2.173141 13 52 0 -1.158053 1.874738 1.585125 14 16 0 0.934479 -1.796793 -0.408854 15 52 0 -1.022900 -3.104557 2.774841 16 6 0 1.053226 1.062968 -5.796427 17 52 0 5.087342 2.687898 5.396645 18 8 0 0.495178 2.144442 -6.048287 19 52 0 5.224465 -1.887734 6.422334 20 8 0 1.764273 0.364184 -6.765177 21 48 0 4.273337 -2.586358 3.678185 22 1 0 -0.198035 1.880071 -3.544773 23 48 0 4.107045 2.104462 2.626216 24 1 0 2.343867 -1.300889 -5.099195 25 1 0 2.276490 -2.418946 -2.886807 26 52 0 -3.709664 2.950607 5.921800 27 52 0 0.294263 5.306793 5.163534 28 1 0 -0.254473 0.735335 -1.348318 29 52 0 0.585890 -4.640526 7.376108 30 52 0 -3.559666 -2.379846 7.156191 31 1 0 1.720804 0.849418 -7.621609 32 48 0 0.548964 4.000442 2.489939 33 48 0 -3.479167 1.589750 3.259876 34 48 0 -3.401142 -2.324164 4.159277 35 48 0 0.788799 -4.624428 4.389077 36 48 0 3.047852 4.609912 4.872344 37 48 0 3.292683 -3.959419 6.789641 38 52 0 3.245204 4.711898 1.818669 39 52 0 3.555835 -5.324298 4.100576 40 48 0 -4.420414 0.219632 6.361896 41 52 0 -5.476066 -0.439713 3.559950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.894636 0.000000 3 Te 3.786834 9.430923 0.000000 4 C 6.879426 1.426089 10.495229 0.000000 5 Cd 5.084159 10.160288 2.904536 10.993504 0.000000 6 C 6.739305 2.474455 10.414315 1.435996 10.733974 7 Cd 5.138563 9.671221 2.916142 10.945873 4.985011 8 C 5.602474 2.829133 9.290776 2.438461 9.635139 9 Cd 5.091911 10.901576 2.916957 11.892885 4.977495 10 C 4.347414 2.433406 8.082710 2.812051 8.689768 11 Te 3.008498 6.247719 5.076136 6.797040 4.507718 12 C 4.558359 1.383504 8.181657 2.429701 8.996678 13 Te 2.957026 5.286621 5.019334 6.634520 6.750048 14 S 3.047646 4.098631 6.750666 4.612281 7.460234 15 Te 2.997956 7.502545 4.969819 8.306578 6.707999 16 C 8.283021 2.506427 11.831147 1.488746 12.291882 17 Te 6.449055 10.158136 5.096936 10.924415 2.878493 18 O 8.772136 2.914355 12.192180 2.437493 12.760687 19 Te 6.470545 11.336415 5.106038 11.891974 2.875557 20 O 9.216064 3.703208 12.817965 2.389586 13.111575 21 Cd 4.581896 8.839618 5.195636 9.256622 4.013776 22 H 6.356794 1.088172 9.712707 2.180910 10.557860 23 Cd 4.535493 7.212905 5.174460 7.933529 4.018997 24 H 7.694243 3.459075 11.346010 2.192043 11.517644 25 H 5.836001 3.915827 9.439192 3.431109 9.627713 26 Te 6.491594 10.356579 5.086318 11.733331 7.666433 27 Te 6.488037 9.616626 5.092109 10.868791 5.951321 28 H 3.925265 2.142812 7.416264 3.417850 8.470750 29 Te 6.533652 12.137997 5.123663 12.879750 5.962149 30 Te 6.541874 11.727937 5.101278 12.816784 7.670545 31 H 10.108917 4.445821 13.678734 3.245033 13.972753 32 Cd 4.524325 6.645398 5.105855 7.883502 5.968289 33 Cd 4.533754 7.698499 5.105154 9.056164 7.692638 34 Cd 4.613766 9.037111 5.146837 10.086685 7.728348 35 Cd 4.617248 9.582908 5.179914 10.180699 6.024835 36 Cd 6.306431 9.454772 5.074349 10.468937 4.428500 37 Cd 6.337252 11.689768 5.081775 12.279204 4.421811 38 Te 5.964618 7.075096 6.622576 7.967635 6.159032 39 Te 6.011173 10.292043 6.615826 10.596143 6.126334 40 Cd 6.356135 10.878813 5.061572 12.149210 7.944891 41 Te 6.028183 9.164661 6.615246 10.390363 9.423528 6 7 8 9 10 6 C 0.000000 7 Cd 11.243169 0.000000 8 C 1.382356 10.357187 0.000000 9 Cd 11.635949 5.007547 10.378378 0.000000 10 C 2.429204 9.012219 1.418026 9.234988 0.000000 11 Te 6.332606 6.843577 5.231224 6.783543 4.511436 12 C 2.822892 8.639544 2.454628 9.552803 1.417877 13 Te 7.109221 4.536120 6.416736 6.744764 5.018079 14 S 4.071866 8.102013 2.777752 7.612682 1.801226 15 Te 7.914467 6.745025 6.646688 4.375797 5.611446 16 C 2.554939 12.088607 3.811209 13.315514 4.300467 17 Te 10.832528 5.969629 9.995429 7.681568 9.171320 18 O 3.716114 12.154264 4.872034 13.790271 5.117635 19 Te 11.295498 7.689107 10.097742 5.959637 9.453457 20 O 2.769969 13.270051 4.152084 14.218001 5.012335 21 Cd 8.521176 7.798033 7.269964 6.013376 6.745206 22 H 3.459710 9.624999 3.917020 11.298508 3.423747 23 Cd 7.876097 6.044158 7.118252 7.749156 6.324423 24 H 1.086837 12.270901 2.145320 12.521113 3.416842 25 H 2.148469 10.785016 1.086959 10.349896 2.167153 26 Te 12.197008 2.865458 11.396077 5.974585 9.980664 27 Te 11.381873 2.874764 10.754640 7.694116 9.502119 28 H 3.909907 7.671170 3.436886 8.844790 2.171251 29 Te 12.312555 7.708681 10.952362 2.876238 10.077891 30 Te 12.711440 5.965373 11.534573 2.875661 10.315878 31 H 3.753544 14.012564 5.135273 15.129610 5.955608 32 Cd 8.430167 3.973016 7.886028 7.695395 6.662226 33 Cd 9.513582 3.998200 8.747607 5.951357 7.337066 34 Cd 10.008122 6.025482 8.894586 3.940176 7.684828 35 Cd 9.502804 7.783776 8.128532 3.943322 7.371853 36 Cd 10.745202 4.441652 10.078941 7.975182 9.039199 37 Cd 11.597407 7.973663 10.261464 4.414692 9.560375 38 Te 8.398508 6.162362 8.021584 9.430890 7.153052 39 Te 9.661856 9.445850 8.313966 6.090000 7.931260 40 Cd 12.363145 4.425437 11.377379 4.428613 10.014468 41 Te 10.687835 6.163230 9.842698 6.123921 8.537531 11 12 13 14 15 11 Te 0.000000 12 C 5.128147 0.000000 13 Te 5.165899 4.329205 0.000000 14 S 3.545594 2.812076 4.672770 0.000000 15 Te 5.179914 6.151244 5.121237 3.959481 0.000000 16 C 8.141060 3.777629 7.748292 6.100678 9.754240 17 Te 5.114535 9.267058 7.361648 8.429860 8.818245 18 O 8.819680 4.295784 7.815043 6.894166 10.378061 19 Te 5.118973 10.142824 8.848238 8.067055 7.335832 20 O 8.797276 4.818927 8.974927 6.764704 10.526749 21 Cd 2.879251 7.636986 7.333640 5.336223 5.397656 22 H 6.909199 2.151579 5.218958 4.963457 8.091010 23 Cd 2.873569 6.383463 5.371955 5.873382 7.312476 24 H 7.047330 3.909627 8.187075 4.922560 8.751502 25 H 5.190717 3.434104 7.087312 2.885883 6.588649 26 Te 8.915493 9.416191 5.145383 9.175132 7.333966 27 Te 7.425479 8.882072 5.166549 9.051094 8.842600 28 H 5.007440 1.087145 3.274108 2.950910 5.686448 29 Te 7.432954 10.755455 8.889628 8.295418 5.110681 30 Te 8.942400 10.447539 7.409858 8.818571 5.114353 31 H 9.701902 5.656273 9.700673 7.722991 11.456353 32 Cd 5.415280 5.957741 2.872492 6.493040 7.282372 33 Cd 7.339138 6.745047 2.876383 6.663972 5.320246 34 Cd 7.392602 7.792229 5.411884 6.320091 2.860369 35 Cd 5.460299 8.218937 7.341085 5.571075 2.863218 36 Cd 6.009911 8.702729 5.998051 8.567571 8.971264 37 Cd 6.011776 10.363735 8.996300 7.877589 5.955977 38 Te 5.276079 6.636596 5.243348 7.257023 8.957006 39 Te 5.278008 9.031508 8.965175 6.296806 5.258293 40 Cd 9.063664 9.755888 6.016636 8.864756 5.954854 41 Te 9.034260 8.174961 5.282220 7.660819 5.248664 16 17 18 19 20 16 C 0.000000 17 Te 12.008303 0.000000 18 O 1.242754 12.343815 0.000000 19 Te 13.244017 4.691188 13.933448 0.000000 20 O 1.390095 12.819998 2.300837 13.818629 0.000000 21 Cd 10.651524 5.606557 11.456841 2.987151 11.138443 22 H 2.702454 10.418097 2.611134 11.955880 4.064427 23 Cd 9.019503 2.996107 9.396498 5.621100 9.834399 24 H 2.782033 11.558535 4.023523 11.890663 2.425674 25 H 4.699573 10.128984 5.830313 9.779204 4.801035 26 Te 12.789259 8.816581 12.712733 10.172450 14.057487 27 Te 11.777385 5.466860 11.650998 8.812076 12.995555 28 H 4.647912 8.822812 4.963594 9.863178 5.792706 29 Te 14.361891 8.825369 15.041888 5.477584 15.046982 30 Te 14.173992 10.175891 14.535102 8.828458 15.155148 31 H 1.955136 13.571608 2.377938 14.730919 0.985301 32 Cd 8.806071 5.546944 8.737788 8.484967 10.017810 33 Cd 10.140843 8.897009 10.136321 9.891776 11.379690 34 Cd 11.420600 9.935100 11.804411 8.928214 12.379516 35 Cd 11.668799 8.541824 12.443567 5.594530 12.257862 36 Cd 11.418494 2.851061 11.482807 7.025632 12.454143 37 Cd 13.734942 7.024817 14.487772 2.856322 14.309531 38 Te 8.724056 4.504660 8.720291 8.286516 9.735409 39 Te 12.042047 8.259575 12.967233 4.470442 12.394883 40 Cd 13.360267 9.870230 13.486310 9.872605 14.511763 41 Te 11.507888 11.168750 11.603957 11.171006 12.636336 21 22 23 24 25 21 Cd 0.000000 22 H 9.597566 0.000000 23 Cd 4.810206 7.527627 0.000000 24 H 9.078418 4.358440 8.624801 0.000000 25 H 6.864003 5.003773 7.362443 2.479769 0.000000 26 Te 9.970963 10.153501 8.525126 13.273387 11.927183 27 Te 8.963321 9.371200 5.588400 12.376831 11.332442 28 H 7.536606 2.477503 6.057579 4.996665 4.326917 29 Te 5.611730 12.743562 8.969664 13.033681 10.635834 30 Te 8.572929 11.998253 9.970363 13.645891 11.615681 31 H 12.083267 4.622205 10.596566 3.372626 5.780082 32 Cd 7.659558 6.439855 4.034013 9.429780 8.549988 33 Cd 8.815678 7.559984 7.630011 10.589504 9.326250 34 Cd 7.694013 9.342798 8.850756 10.944018 9.049408 35 Cd 4.098915 10.306712 7.706905 10.173074 7.746990 36 Cd 7.396900 9.425268 3.527642 11.613129 10.497822 37 Cd 3.539511 12.372747 7.400537 12.219348 9.850855 38 Te 7.601277 6.974357 2.862451 9.209933 8.598189 39 Te 2.861737 11.155530 7.593684 10.113974 7.674719 40 Cd 9.521407 10.896220 9.498707 13.394927 11.719604 41 Te 9.983633 9.149649 9.958951 11.699306 10.275221 26 27 28 29 30 26 Te 0.000000 27 Te 4.707229 0.000000 28 H 8.348676 7.975183 0.000000 29 Te 8.842629 10.194590 10.282106 0.000000 30 Te 5.473568 8.826543 9.641334 4.727014 0.000000 31 H 14.742080 13.614811 6.577911 16.011216 16.021700 32 Cd 5.569177 2.986559 5.102808 9.926850 8.908581 33 Cd 2.998483 5.628418 5.688948 8.502022 5.562862 34 Cd 5.569999 8.537919 7.042419 5.622273 3.001620 35 Cd 8.942402 9.973639 7.920427 2.993959 5.621762 36 Cd 7.036950 2.855291 8.038304 9.894478 9.885948 37 Cd 9.875954 9.874079 10.042380 2.852118 7.041597 38 Te 8.264867 4.500008 6.171758 11.199327 11.184285 39 Te 11.161469 11.170847 8.996002 4.474062 8.284741 40 Cd 2.856059 7.038711 8.778861 7.050733 2.851154 41 Te 4.493638 8.300030 7.262015 8.304047 4.513276 31 32 33 34 35 31 H 0.000000 32 Cd 10.655777 0.000000 33 Cd 12.082819 4.757108 0.000000 34 Cd 13.232356 7.641379 4.016682 0.000000 35 Cd 13.232090 8.834740 7.622770 4.785355 0.000000 36 Cd 13.114925 3.505959 7.370441 9.496284 9.518923 37 Cd 15.273502 9.453826 9.439834 7.375647 3.531909 38 Te 10.313167 2.868185 7.552619 9.957838 9.990391 39 Te 13.375042 9.929059 9.899600 7.576529 2.868718 40 Cd 15.285601 7.347196 3.519331 3.515870 7.381925 41 Te 13.359792 7.560482 2.862930 2.866297 7.579434 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.784612 0.000000 38 Te 3.061745 9.995227 0.000000 39 Te 9.977084 3.027080 10.297030 0.000000 40 Cd 8.790240 8.782898 9.979131 9.973429 0.000000 41 Te 9.993912 9.985499 10.277729 10.282349 3.065948 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.444372 -0.051209 1.825593 2 6 0 -4.327747 0.701470 6.195903 3 52 0 0.629215 0.083188 -1.803382 4 6 0 -4.674533 -0.195657 7.248819 5 48 0 -0.452653 -2.478698 -2.641610 6 6 0 -3.882201 -1.372781 7.469441 7 48 0 -0.789761 2.494872 -2.624465 8 6 0 -2.783805 -1.621770 6.667918 9 48 0 3.508679 0.253487 -1.369420 10 6 0 -2.431943 -0.716981 5.634308 11 52 0 -1.764273 -2.749790 1.662538 12 6 0 -3.223165 0.437211 5.405872 13 52 0 -2.086535 2.405710 1.721432 14 16 0 -0.951074 -1.043480 4.662280 15 52 0 2.365466 0.141535 2.852918 16 6 0 -5.866928 0.113812 8.084753 17 52 0 -3.235493 -2.916651 -3.232984 18 8 0 -6.630996 1.083224 7.940258 19 52 0 0.817888 -5.008460 -2.136770 20 8 0 -6.055155 -0.820967 9.096248 21 48 0 0.395127 -4.428378 0.762860 22 1 0 -4.944841 1.578026 6.008919 23 48 0 -3.750803 -2.260670 -0.355346 24 1 0 -4.152362 -2.070211 8.257996 25 1 0 -2.171030 -2.504512 6.831477 26 52 0 0.135395 5.140487 -2.028099 27 52 0 -3.602705 2.537835 -3.215875 28 1 0 -2.954348 1.122526 4.605894 29 52 0 5.203320 -2.003733 -0.816343 30 52 0 4.880309 2.712119 -0.783602 31 1 0 -6.837199 -0.567543 9.639387 32 48 0 -3.967605 1.767512 -0.353537 33 48 0 -0.171725 4.368594 0.853005 34 48 0 3.321005 2.614618 1.779362 35 48 0 3.663253 -2.158370 1.746482 36 48 0 -4.234894 -0.246585 -3.210759 37 48 0 3.359114 -4.153318 -1.152150 38 52 0 -5.872936 -0.358916 -0.626483 39 52 0 3.029647 -4.956241 1.747847 40 48 0 2.770474 4.609379 -1.063029 41 52 0 2.328160 5.301153 1.890926 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0101179 0.0098504 0.0078974 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3911.2739991555 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15849 LenP2D= 42169. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7626 S= 0.5063 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) = -1160.84255924 A.U. after 16 cycles Convg = 0.7097D-08 -V/T = 2.1821 = 0.0000 = 0.0000 = 0.5000 = 0.7633 S= 0.5066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7633, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15849 LenP2D= 42169. 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 -0.001180232 -0.001820344 -0.001031289 2 6 0.006079434 0.003241704 -0.018391469 3 52 0.000145425 0.000010666 -0.001056237 4 6 0.003077117 -0.005371200 0.005759693 5 48 0.000671486 0.000185373 0.000735635 6 6 -0.005112087 0.017993418 -0.015560973 7 48 0.000400897 0.000049914 0.000872625 8 6 0.000088360 -0.007911921 0.009120096 9 48 -0.000140669 0.000024482 0.001654630 10 6 -0.001323612 -0.001984689 0.006121299 11 52 -0.001897529 -0.000664308 -0.001411029 12 6 -0.002650758 -0.003023615 0.013116226 13 52 0.000537607 -0.001149824 -0.001698364 14 16 0.001172536 0.000112875 0.000331349 15 52 0.001006265 0.000968057 -0.003197099 16 6 0.001123783 -0.004869568 0.004134428 17 52 -0.000462512 -0.001051034 0.000671934 18 8 -0.000741527 0.000697716 0.000392320 19 52 -0.000421570 0.001662859 0.000679071 20 8 -0.000891485 0.002265148 -0.002834208 21 48 0.000600259 0.000926549 0.002059661 22 1 0.000417122 -0.002014027 -0.001977842 23 48 0.001628885 0.000497636 0.002429192 24 1 -0.002208716 0.002232703 -0.000450119 25 1 -0.000266366 0.000935474 0.000403012 26 52 0.000917468 0.000005109 0.000467919 27 52 -0.000381629 -0.000936474 0.000901523 28 1 0.000521713 -0.000865838 0.000017716 29 52 -0.001023581 0.001395638 0.000684042 30 52 0.001172061 0.000121721 0.000113236 31 1 0.001287911 -0.001133949 0.000258179 32 48 -0.001486363 0.001038498 0.001522640 33 48 0.000103734 0.002161829 0.001569421 34 48 0.000087263 -0.000796983 0.002914364 35 48 -0.000718906 0.000609745 0.002500774 36 48 0.000339014 0.000821753 -0.002957178 37 48 0.000462461 -0.001499443 -0.001822206 38 52 -0.000318770 -0.001180292 -0.000741900 39 52 -0.000012861 -0.000809010 -0.002849259 40 48 -0.001665597 -0.000550683 -0.002611709 41 52 0.001063970 -0.000325663 -0.000840102 ------------------------------------------------------------------- Cartesian Forces: Max 0.018391469 RMS 0.003648125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015992032 RMS 0.001714433 Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -5.15D-03 DEPred=-7.35D-03 R= 7.01D-01 SS= 1.41D+00 RLast= 6.91D-01 DXNew= 5.0454D+00 2.0715D+00 Trust test= 7.01D-01 RLast= 6.91D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00235 0.00238 0.00243 0.00266 Eigenvalues --- 0.00274 0.00294 0.00352 0.00471 0.00655 Eigenvalues --- 0.00798 0.00899 0.00933 0.00962 0.01069 Eigenvalues --- 0.01331 0.01474 0.01503 0.01736 0.02110 Eigenvalues --- 0.02166 0.02241 0.02379 0.02445 0.02549 Eigenvalues --- 0.02737 0.02893 0.03208 0.03311 0.03501 Eigenvalues --- 0.03556 0.03918 0.04752 0.04944 0.05100 Eigenvalues --- 0.05412 0.05604 0.05662 0.05781 0.06125 Eigenvalues --- 0.06287 0.06409 0.06460 0.06582 0.06667 Eigenvalues --- 0.06707 0.06901 0.06926 0.06942 0.07032 Eigenvalues --- 0.07069 0.07154 0.07238 0.07314 0.07477 Eigenvalues --- 0.07547 0.07699 0.07732 0.07794 0.07836 Eigenvalues --- 0.07990 0.08062 0.08179 0.08221 0.08333 Eigenvalues --- 0.08348 0.08508 0.08737 0.08886 0.09132 Eigenvalues --- 0.09170 0.09804 0.09923 0.10086 0.11009 Eigenvalues --- 0.11122 0.11809 0.12069 0.12386 0.12954 Eigenvalues --- 0.13293 0.14510 0.14839 0.14945 0.15638 Eigenvalues --- 0.15745 0.15810 0.15997 0.16043 0.16088 Eigenvalues --- 0.16211 0.16807 0.17997 0.18059 0.20744 Eigenvalues --- 0.21843 0.22538 0.23538 0.24360 0.24888 Eigenvalues --- 0.25117 0.25575 0.27195 0.27525 0.28063 Eigenvalues --- 0.28530 0.28659 0.34421 0.37171 0.37196 Eigenvalues --- 0.37234 0.38079 0.39588 0.47356 0.54509 Eigenvalues --- 0.58706 0.84556 RFO step: Lambda=-5.72618944D-03 EMin= 2.30504982D-03 Quartic linear search produced a step of -0.04521. Iteration 1 RMS(Cart)= 0.03882719 RMS(Int)= 0.00189940 Iteration 2 RMS(Cart)= 0.00163995 RMS(Int)= 0.00058573 Iteration 3 RMS(Cart)= 0.00000557 RMS(Int)= 0.00058571 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.15608 0.00125 -0.00315 0.03611 0.03208 7.18816 R2 5.68524 -0.00121 -0.00078 0.01524 0.01502 5.70025 R3 5.58797 -0.00060 -0.00097 0.01245 0.01229 5.60026 R4 5.75922 -0.00041 0.00016 -0.02661 -0.02646 5.73276 R5 5.66532 -0.00164 -0.00030 0.00138 0.00167 5.66699 R6 2.69492 -0.00848 -0.00191 -0.00784 -0.00968 2.68523 R7 2.61444 0.01550 0.00269 0.02430 0.02701 2.64146 R8 2.05635 -0.00169 -0.00024 -0.00232 -0.00257 2.05378 R9 5.48878 -0.00021 0.00094 -0.02940 -0.02938 5.45940 R10 5.51071 -0.00065 0.00108 -0.03453 -0.03449 5.47622 R11 5.51225 -0.00045 0.00124 -0.03798 -0.03758 5.47466 R12 2.71364 -0.01536 -0.00249 -0.02196 -0.02439 2.68925 R13 2.81332 -0.00316 -0.00028 -0.00534 -0.00563 2.80770 R14 5.43956 -0.00044 0.00030 -0.01285 -0.01275 5.42681 R15 5.43402 -0.00059 0.00036 -0.01420 -0.01394 5.42008 R16 2.61227 0.01599 0.00306 0.02236 0.02539 2.63767 R17 2.05382 -0.00172 -0.00038 -0.00162 -0.00200 2.05182 R18 5.41493 -0.00017 0.00014 -0.00870 -0.00865 5.40628 R19 5.43252 -0.00038 0.00023 -0.01095 -0.01079 5.42173 R20 2.67968 0.00374 0.00076 0.00817 0.00886 2.68854 R21 2.05405 -0.00087 0.00005 -0.00289 -0.00284 2.05122 R22 5.43530 -0.00072 0.00053 -0.01735 -0.01687 5.41843 R23 5.43421 -0.00050 0.00039 -0.01446 -0.01418 5.42003 R24 2.67940 0.00170 0.00070 0.00261 0.00326 2.68266 R25 3.40382 -0.00003 -0.00022 0.00459 0.00437 3.40819 R26 5.44100 -0.00003 0.00027 -0.00743 -0.00707 5.43392 R27 5.43026 0.00040 0.00011 -0.00055 -0.00037 5.42989 R28 2.05441 -0.00060 -0.00011 -0.00154 -0.00164 2.05277 R29 5.42822 -0.00027 0.00045 -0.00814 -0.00761 5.42062 R30 5.43558 -0.00017 0.00043 -0.00703 -0.00662 5.42895 R31 5.40531 0.00029 0.00007 -0.00005 0.00011 5.40543 R32 5.41070 0.00000 0.00016 -0.00675 -0.00646 5.40423 R33 2.34846 0.00086 -0.00016 0.00267 0.00251 2.35098 R34 2.62690 0.00143 0.00131 -0.00306 -0.00175 2.62515 R35 5.66182 -0.00096 0.00008 -0.01021 -0.01012 5.65170 R36 5.38772 0.00078 -0.00082 0.02138 0.02125 5.40897 R37 5.64490 -0.00002 0.00011 -0.00498 -0.00464 5.64026 R38 5.39767 0.00101 -0.00100 0.02074 0.01984 5.41750 R39 1.86195 -0.00084 -0.00014 -0.00169 -0.00183 1.86012 R40 5.40790 0.00019 -0.00149 0.03088 0.02946 5.43736 R41 7.62318 0.00109 -0.00280 0.03846 0.03479 7.65797 R42 5.40925 -0.00064 -0.00064 0.01468 0.01419 5.42344 R43 5.66631 -0.00078 0.00029 -0.01803 -0.01765 5.64867 R44 5.39717 0.00052 -0.00068 0.01923 0.01920 5.41637 R45 5.64378 -0.00057 0.00006 -0.01105 -0.01082 5.63296 R46 5.39572 0.00055 -0.00074 0.01991 0.01984 5.41556 R47 5.65776 0.00011 -0.00013 0.00018 0.00032 5.65808 R48 5.38972 0.00097 -0.00094 0.01964 0.01882 5.40854 R49 5.67224 -0.00086 -0.00004 -0.00750 -0.00746 5.66478 R50 5.38790 0.00062 -0.00066 0.01771 0.01772 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0.00402 0.00494 -0.15777 D93 -1.68459 0.00031 -0.00127 0.02507 0.02417 -1.66042 D94 -2.94653 0.00047 -0.00257 0.04071 0.04003 -2.90650 D95 -0.01904 0.00038 0.00170 0.04258 0.04437 0.02533 D96 3.09467 0.00056 0.00154 0.03986 0.04146 3.13613 D97 3.13858 -0.00003 0.00123 -0.00358 -0.00230 3.13628 D98 -0.03089 0.00014 0.00107 -0.00630 -0.00521 -0.03610 D99 -1.15987 0.00023 -0.00079 0.02752 0.02661 -1.13326 D100 0.11062 0.00007 0.00067 0.00928 0.00834 0.11896 D101 1.73189 -0.00039 0.00153 -0.03276 -0.03137 1.70052 D102 3.00238 -0.00055 0.00298 -0.05100 -0.04963 2.95275 D103 1.15977 -0.00033 0.00084 -0.02807 -0.02690 1.13287 D104 -0.09947 -0.00002 -0.00051 -0.00634 -0.00518 -0.10465 D105 -1.73473 0.00030 -0.00144 0.03181 0.03078 -1.70394 D106 -2.99397 0.00061 -0.00279 0.05354 0.05251 -2.94146 D107 0.01654 -0.00025 -0.00209 -0.04510 -0.04717 -0.03063 D108 -3.13134 -0.00024 -0.00091 -0.03670 -0.03767 3.11418 D109 -3.09646 -0.00044 -0.00194 -0.04224 -0.04412 -3.14058 D110 0.03885 -0.00043 -0.00076 -0.03383 -0.03461 0.00423 D111 2.70882 0.00016 -0.00094 0.02323 0.02231 2.73113 D112 -0.46106 0.00024 -0.00112 0.02042 0.01928 -0.44177 D113 -1.63625 0.00017 -0.00059 0.00638 0.00580 -1.63045 D114 0.96500 0.00065 -0.00056 0.03283 0.03157 0.99657 D115 0.24351 0.00031 -0.00013 -0.00512 -0.00539 0.23813 D116 2.84477 0.00080 -0.00011 0.02133 0.02038 2.86515 D117 1.66046 -0.00007 0.00038 -0.00739 -0.00745 1.65300 D118 -0.32290 -0.00009 0.00020 -0.00642 -0.00611 -0.32901 D119 -0.97778 -0.00070 0.00076 -0.03004 -0.02870 -1.00648 D120 -0.23341 -0.00023 0.00005 0.00556 0.00546 -0.22796 D121 -2.21677 -0.00025 -0.00012 0.00653 0.00680 -2.20997 D122 -2.87165 -0.00086 0.00043 -0.01710 -0.01579 -2.88744 D123 0.36647 0.00008 -0.00025 0.00653 0.00627 0.37274 D124 -1.65282 0.00036 -0.00067 0.01728 0.01708 -1.63574 D125 1.02092 0.00071 -0.00066 0.02793 0.02687 1.04779 D126 2.25423 -0.00009 0.00034 -0.00957 -0.00947 2.24476 D127 0.23494 0.00020 -0.00008 0.00118 0.00134 0.23628 D128 2.90867 0.00055 -0.00007 0.01183 0.01113 2.91980 D129 1.66746 -0.00024 0.00058 -0.01420 -0.01396 1.65350 D130 -0.35101 -0.00010 0.00031 -0.00595 -0.00547 -0.35648 D131 -1.01522 -0.00056 0.00069 -0.02664 -0.02538 -1.04060 D132 -0.21803 -0.00015 0.00005 -0.00036 -0.00054 -0.21857 D133 -2.23650 0.00000 -0.00022 0.00789 0.00796 -2.22855 D134 -2.90071 -0.00047 0.00015 -0.01280 -0.01196 -2.91267 D135 -1.65671 0.00023 -0.00066 0.01467 0.01434 -1.64236 D136 0.31950 0.00026 -0.00043 0.01365 0.01306 0.33256 D137 0.94944 0.00088 -0.00114 0.04288 0.04091 0.99035 D138 0.30136 0.00007 0.00020 -0.01457 -0.01409 0.28727 D139 2.27756 0.00010 0.00042 -0.01559 -0.01537 2.26219 D140 2.90751 0.00072 -0.00029 0.01364 0.01247 2.91998 D141 1.65102 -0.00048 0.00091 -0.01549 -0.01450 1.63652 D142 -0.91182 -0.00107 0.00114 -0.05276 -0.05075 -0.96256 D143 -0.30661 -0.00019 -0.00011 0.01426 0.01421 -0.29240 D144 -2.86945 -0.00078 0.00013 -0.02301 -0.02204 -2.89149 D145 3.11522 0.00067 -0.00016 0.02700 0.02685 -3.14112 D146 -0.02096 0.00031 -0.00040 0.01844 0.01803 -0.00293 D147 -0.48915 0.00018 0.00010 -0.00171 -0.00102 -0.49016 D148 1.48282 0.00003 0.00012 -0.00089 -0.00032 1.48249 D149 2.29052 -0.00004 0.00023 0.00113 0.00161 2.29213 D150 -2.28298 -0.00071 0.00119 -0.04166 -0.03950 -2.32247 D151 -0.31101 -0.00085 0.00122 -0.04084 -0.03880 -0.34981 D152 0.49669 -0.00092 0.00132 -0.03882 -0.03687 0.45982 D153 0.22773 0.00096 -0.00595 0.07649 0.07004 0.29778 D154 1.67369 0.00057 -0.00588 0.06817 0.06073 1.73442 D155 0.47538 -0.00033 0.00003 0.00075 0.00059 0.47597 D156 -2.27911 0.00001 -0.00034 -0.00208 -0.00273 -2.28184 D157 2.26313 0.00040 -0.00098 0.03697 0.03534 2.29847 D158 -0.49137 0.00074 -0.00135 0.03413 0.03202 -0.45935 D159 -0.22711 -0.00072 0.00641 -0.07510 -0.06821 -0.29532 D160 -1.67742 -0.00049 0.00643 -0.06950 -0.06177 -1.73919 D161 -0.95308 -0.00176 0.00088 -0.06242 -0.06134 -1.01442 D162 1.72746 -0.00132 0.00070 -0.03702 -0.03684 1.69063 D163 -0.02534 -0.00001 0.00004 0.00009 0.00005 -0.02529 D164 2.23067 0.00050 -0.00055 0.01741 0.01704 2.24772 D165 -2.23175 -0.00055 0.00062 -0.01667 -0.01638 -2.24813 D166 0.02426 -0.00004 0.00004 0.00064 0.00061 0.02487 D167 -0.48947 0.00005 0.00011 -0.00192 -0.00114 -0.49061 D168 1.51173 -0.00008 0.00027 -0.00525 -0.00456 1.50717 D169 2.32230 -0.00024 0.00049 -0.00569 -0.00501 2.31729 D170 -2.28786 -0.00079 0.00115 -0.03791 -0.03568 -2.32353 D171 -0.28666 -0.00092 0.00130 -0.04125 -0.03909 -0.32575 D172 0.52391 -0.00108 0.00152 -0.04168 -0.03954 0.48436 D173 0.21754 0.00105 -0.00597 0.07666 0.07011 0.28765 D174 1.65478 0.00065 -0.00592 0.07120 0.06403 1.71881 D175 0.46557 -0.00013 -0.00006 0.00071 -0.00001 0.46555 D176 -1.52206 0.00004 -0.00024 0.00340 0.00274 -1.51932 D177 -2.32799 0.00016 -0.00045 0.00397 0.00337 -2.32463 D178 2.27327 0.00074 -0.00111 0.03732 0.03516 2.30843 D179 0.28564 0.00090 -0.00129 0.04001 0.03791 0.32355 D180 -0.52029 0.00102 -0.00149 0.04058 0.03854 -0.48175 D181 -0.22892 -0.00094 0.00595 -0.07536 -0.06887 -0.29779 D182 -1.65239 -0.00064 0.00591 -0.06930 -0.06215 -1.71454 D183 -0.42818 0.00031 0.00011 -0.00745 -0.00724 -0.43542 D184 2.29647 -0.00003 0.00034 0.00198 0.00278 2.29925 D185 -2.22466 -0.00041 0.00112 -0.04298 -0.04147 -2.26612 D186 0.49999 -0.00075 0.00135 -0.03354 -0.03145 0.46854 D187 0.25395 0.00065 -0.00625 0.06910 0.06239 0.31634 D188 1.66671 0.00048 -0.00638 0.06828 0.06063 1.72734 D189 0.43613 -0.00008 -0.00024 0.00765 0.00683 0.44296 D190 -1.50452 -0.00009 -0.00017 0.00240 0.00176 -1.50276 D191 -2.31514 0.00006 -0.00033 0.00178 0.00118 -2.31397 D192 2.24402 0.00084 -0.00127 0.04597 0.04376 2.28778 D193 0.30336 0.00083 -0.00120 0.04072 0.03869 0.34205 D194 -0.50726 0.00098 -0.00137 0.04010 0.03811 -0.46915 D195 -0.26205 -0.00095 0.00576 -0.07098 -0.06470 -0.32675 D196 -1.66606 -0.00057 0.00586 -0.06942 -0.06212 -1.72818 D197 0.02013 -0.00007 0.00006 -0.00505 -0.00501 0.01512 D198 2.22186 0.00075 -0.00075 0.01852 0.01801 2.23988 D199 -2.21692 -0.00073 0.00073 -0.02276 -0.02226 -2.23918 D200 -0.01519 0.00009 -0.00008 0.00081 0.00076 -0.01442 D201 0.90960 0.00198 -0.00125 0.07518 0.07369 0.98329 D202 -1.73949 0.00138 -0.00076 0.03798 0.03782 -1.70168 Item Value Threshold Converged? Maximum Force 0.015992 0.000450 NO RMS Force 0.001714 0.000300 NO Maximum Displacement 0.262871 0.001800 NO RMS Displacement 0.039305 0.001200 NO Predicted change in Energy=-3.547249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.393385 -0.547448 2.289333 2 6 0 0.346432 0.942463 -3.386076 3 52 0 0.634997 0.295805 5.990621 4 6 0 1.079975 0.376770 -4.463594 5 48 0 3.509074 0.438624 6.246647 6 6 0 1.765795 -0.857538 -4.286645 7 48 0 -0.826571 2.797578 6.042833 8 6 0 1.707834 -1.515473 -3.057010 9 48 0 -0.671165 -2.043502 7.092703 10 6 0 0.979642 -0.946966 -1.975045 11 52 0 3.369454 -0.582823 1.798725 12 6 0 0.285331 0.277665 -2.158007 13 52 0 -1.189439 1.848302 1.556152 14 16 0 0.923578 -1.834599 -0.406059 15 52 0 -1.047187 -3.133065 2.771387 16 6 0 1.108714 1.100656 -5.760772 17 52 0 5.056445 2.695202 5.374627 18 8 0 0.579479 2.203011 -5.989838 19 52 0 5.204678 -1.867968 6.422812 20 8 0 1.813053 0.412218 -6.740441 21 48 0 4.258972 -2.567566 3.679711 22 1 0 -0.191653 1.873420 -3.544024 23 48 0 4.083141 2.078179 2.614816 24 1 0 2.331099 -1.278127 -5.112750 25 1 0 2.239996 -2.449578 -2.907116 26 52 0 -3.682574 2.934917 5.947785 27 52 0 0.302063 5.279731 5.150324 28 1 0 -0.291029 0.696959 -1.338251 29 52 0 0.611627 -4.587223 7.417336 30 52 0 -3.522122 -2.333921 7.211136 31 1 0 1.805504 0.928197 -7.578664 32 48 0 0.503186 3.972288 2.479088 33 48 0 -3.470191 1.594482 3.284495 34 48 0 -3.381536 -2.330724 4.216764 35 48 0 0.762359 -4.603697 4.427052 36 48 0 3.066553 4.650129 4.733239 37 48 0 3.331382 -4.015755 6.733344 38 52 0 3.198218 4.660707 1.729306 39 52 0 3.529090 -5.327638 4.037876 40 48 0 -4.483809 0.208130 6.319074 41 52 0 -5.458778 -0.460823 3.552107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.867904 0.000000 3 Te 3.803812 9.403397 0.000000 4 C 6.850372 1.420964 10.463993 0.000000 5 Cd 5.132269 10.151133 2.888991 10.982422 0.000000 6 C 6.724816 2.462848 10.403417 1.423087 10.754965 7 Cd 5.173611 9.680997 2.897891 10.948983 4.940043 8 C 5.590012 2.828983 9.289313 2.439932 9.675794 9 Cd 5.142355 10.943322 2.897068 11.936172 4.934689 10 C 4.322988 2.441701 8.069392 2.820500 8.712870 11 Te 3.016444 6.192521 5.081460 6.736406 4.565836 12 C 4.524524 1.397799 8.156147 2.440699 9.003145 13 Te 2.963528 5.254052 5.040171 6.599468 6.787043 14 S 3.033645 4.114081 6.748290 4.623656 7.490716 15 Te 2.998840 7.514416 4.995034 8.317975 6.752326 16 C 8.248159 2.499056 11.788444 1.485769 12.262875 17 Te 6.463586 10.099814 5.068112 10.861769 2.871746 18 O 8.726072 2.902219 12.131443 2.432093 12.705399 19 Te 6.479040 11.301122 5.074514 11.856047 2.868183 20 O 9.190932 3.699176 12.785981 2.392216 13.097390 21 Cd 4.577859 8.806453 5.164533 9.224345 4.023516 22 H 6.342785 1.086814 9.699571 2.168549 10.564623 23 Cd 4.540281 7.159856 5.144183 7.875130 4.025902 24 H 7.686316 3.442576 11.341908 2.173799 11.548625 25 H 5.833623 3.914196 9.448962 3.428778 9.682130 26 Te 6.490345 10.359716 5.060450 11.731274 7.618438 27 Te 6.492274 9.575175 5.065220 10.819962 5.909582 28 H 3.895682 2.158753 7.398028 3.427818 8.487532 29 Te 6.531756 12.139253 5.087242 12.884761 5.918180 30 Te 6.538106 11.747395 5.068210 12.838475 7.619381 31 H 10.077151 4.439245 13.634350 3.245632 13.938474 32 Cd 4.525050 6.603375 5.085741 7.839723 5.976341 33 Cd 4.528292 7.712862 5.085494 9.067508 7.669452 34 Cd 4.598379 9.078252 5.116420 10.128386 7.698715 35 Cd 4.599907 9.590508 5.144521 10.195563 6.023319 36 Cd 6.335086 9.331084 5.143307 10.333916 4.497000 37 Cd 6.356903 11.657466 5.139230 12.236606 4.484410 38 Te 5.941851 6.937229 6.616742 7.822472 6.191041 39 Te 5.978317 10.225387 6.619072 10.526795 6.174856 40 Cd 6.371557 10.865560 5.130082 12.134663 7.996534 41 Te 5.987480 9.154673 6.607036 10.378261 9.407014 6 7 8 9 10 6 C 0.000000 7 Cd 11.259589 0.000000 8 C 1.395793 10.384256 0.000000 9 Cd 11.697643 4.956050 10.438158 0.000000 10 C 2.443262 9.031632 1.422713 9.281789 0.000000 11 Te 6.299120 6.859023 5.216223 6.818093 4.481645 12 C 2.830470 8.651015 2.459078 9.585319 1.419600 13 Te 7.084720 4.600337 6.402377 6.787352 4.998778 14 S 4.089367 8.130701 2.782884 7.669308 1.803539 15 Te 7.931375 6.776692 6.646575 4.472395 5.604970 16 C 2.537584 12.080975 3.809646 13.351611 4.305943 17 Te 10.806966 5.921728 10.001774 7.629719 9.159879 18 O 3.697996 12.129125 4.868448 13.811223 5.118696 19 Te 11.293332 7.634636 10.110351 5.916510 9.445802 20 O 2.763264 13.269124 4.158693 14.267368 5.025033 21 Cd 8.520736 7.760919 7.280015 6.019087 6.734732 22 H 3.441107 9.652203 3.915332 11.345139 3.433395 23 Cd 7.849756 6.031095 7.122220 7.722898 6.312687 24 H 1.085778 12.289397 2.161217 12.592556 3.432389 25 H 2.159296 10.818413 1.085457 10.422866 2.171427 26 Te 12.198811 2.860882 11.399509 5.929931 9.978803 27 Te 11.351870 2.869054 10.747619 7.638701 9.486925 28 H 3.916632 7.692842 3.441575 8.873310 2.173154 29 Te 12.337983 7.648069 10.970381 2.867309 10.079868 30 Te 12.741300 5.912969 11.552364 2.868157 10.323538 31 H 3.745373 13.998842 5.140663 15.172802 5.966476 32 Cd 8.408124 3.981015 7.887654 7.671654 6.653223 33 Cd 9.526285 4.005571 8.757765 5.964221 7.343210 34 Cd 10.048545 6.013472 8.914825 3.962276 7.698906 35 Cd 9.537772 7.740434 8.151211 3.964251 7.376025 36 Cd 10.648224 4.505929 10.027400 8.021365 8.982413 37 Cd 11.570028 8.011671 10.234176 4.476527 9.528074 38 Te 8.288216 6.186816 7.954575 9.417249 7.077449 39 Te 9.611901 9.434552 8.257541 6.144889 7.864171 40 Cd 12.356151 4.489648 11.367418 4.494954 9.998797 41 Te 10.667608 6.186940 9.805766 6.161326 8.499352 11 12 13 14 15 11 Te 0.000000 12 C 5.089988 0.000000 13 Te 5.172303 4.293812 0.000000 14 S 3.522829 2.817506 4.677485 0.000000 15 Te 5.191967 6.140653 5.129430 3.958042 0.000000 16 C 8.067902 3.786184 7.705703 6.109251 9.765759 17 Te 5.135997 9.238430 7.369468 8.427100 8.831755 18 O 8.729636 4.298420 7.758664 6.899224 10.386473 19 Te 5.138271 10.120977 8.853235 8.059927 7.349775 20 O 8.736696 4.832261 8.939282 6.779657 10.546321 21 Cd 2.875509 7.613417 7.327658 5.324999 5.412963 22 H 6.874560 2.166792 5.196923 4.983971 8.104397 23 Cd 2.873375 6.359642 5.382723 5.866716 7.314496 24 H 7.023540 3.916141 8.163516 4.944058 8.775718 25 H 5.187040 3.437985 7.081918 2.892480 6.596827 26 Te 8.906194 9.407928 5.165549 9.183477 7.338609 27 Te 7.416983 8.856220 5.188193 9.048390 8.846183 28 H 4.987745 1.086276 3.241960 2.958553 5.668332 29 Te 7.430318 10.745269 8.888943 8.299384 5.143062 30 Te 8.936126 10.444995 7.410212 8.833755 5.145415 31 H 9.626243 5.667243 9.657181 7.736737 11.478469 32 Cd 5.424705 5.932988 2.868468 6.497749 7.278403 33 Cd 7.330001 6.742312 2.872877 6.684608 5.337034 34 Cd 7.380917 7.803032 5.417417 6.336453 2.860428 35 Cd 5.465572 8.210862 7.326655 5.572509 2.859797 36 Cd 6.007238 8.622233 6.004797 8.547305 9.019415 37 Cd 6.011400 10.332861 9.034838 7.843854 5.970604 38 Te 5.246785 6.542718 5.214512 7.205746 8.936011 39 Te 5.249052 8.962721 8.939663 6.224032 5.230913 40 Cd 9.095763 9.726789 6.019009 8.867919 5.963224 41 Te 9.001495 8.132991 5.248157 7.634710 5.216564 16 17 18 19 20 16 C 0.000000 17 Te 11.921588 0.000000 18 O 1.244085 12.224424 0.000000 19 Te 13.192019 4.684356 13.857822 0.000000 20 O 1.389170 12.747803 2.300445 13.783092 0.000000 21 Cd 10.606729 5.586182 11.392860 2.984695 11.110410 22 H 2.683671 10.380761 2.585592 11.935501 4.046114 23 Cd 8.941657 2.990752 9.291464 5.597389 9.769829 24 H 2.751866 11.541228 3.994469 11.902713 2.403127 25 H 4.693327 10.148321 5.822979 9.806894 4.802764 26 Te 12.783241 8.761075 12.696757 10.113189 14.055498 27 Te 11.711847 5.416110 11.560553 8.760391 12.937004 28 H 4.656279 8.811991 4.966210 9.849657 5.804472 29 Te 14.361810 8.772844 15.028661 5.429506 15.062553 30 Te 14.195469 10.112204 14.548973 8.774713 15.187227 31 H 1.954480 13.471402 2.377531 14.676998 0.984332 32 Cd 8.746898 5.545022 8.652102 8.471457 9.969432 33 Cd 10.150225 8.847811 10.138214 9.853474 11.393408 34 Cd 11.466819 9.889393 11.849858 8.877153 12.432531 35 Cd 11.681240 8.521209 12.444932 5.585828 12.287240 36 Cd 11.249718 2.862305 11.276449 7.064830 12.295385 37 Cd 13.682867 7.061083 14.426552 2.866820 14.263771 38 Te 8.552266 4.539228 8.513709 8.287249 9.576270 39 Te 11.966398 8.275608 12.882777 4.523808 12.331377 40 Cd 13.341499 9.904240 13.458297 9.908972 14.499761 41 Te 11.502168 11.128881 11.601952 11.132398 12.632430 21 22 23 24 25 21 Cd 0.000000 22 H 9.576678 0.000000 23 Cd 4.769472 7.499806 0.000000 24 H 9.093223 4.330985 8.605214 0.000000 25 H 6.890317 5.000688 7.374923 2.499083 0.000000 26 Te 9.924194 10.168960 8.494057 13.275897 11.936452 27 Te 8.910662 9.350850 5.565544 12.347193 11.332261 28 H 7.519280 2.501873 6.055399 5.002335 4.332219 29 Te 5.599284 12.748984 8.918699 13.073246 10.668431 30 Te 8.548156 12.019451 9.921331 13.684043 11.644501 31 H 12.041216 4.600044 10.507955 3.350351 5.781134 32 Cd 7.636565 6.416068 4.052425 9.409789 8.559677 33 Cd 8.787423 7.579926 7.598372 10.602856 9.343271 34 Cd 7.663020 9.385095 8.816238 10.990086 9.075540 35 Cd 4.114687 10.315097 7.678493 10.223902 7.785478 36 Cd 7.391002 9.318750 3.483690 11.516450 10.462507 37 Cd 3.504619 12.357931 7.393473 12.199390 9.827640 38 Te 7.561562 6.860627 2.869960 9.101394 8.542292 39 Te 2.877327 11.098845 7.561627 10.078079 7.627444 40 Cd 9.544996 10.884691 9.518994 13.391733 11.721585 41 Te 9.944310 9.140370 9.918329 11.680321 10.244405 26 27 28 29 30 26 Te 0.000000 27 Te 4.691634 0.000000 28 H 8.342503 7.965875 0.000000 29 Te 8.785348 10.128769 10.266337 0.000000 30 Te 5.420559 8.765788 9.629030 4.712512 0.000000 31 H 14.734678 13.536001 6.587236 16.022647 16.055005 32 Cd 5.534310 2.980832 5.092213 9.882474 8.852325 33 Cd 2.989145 5.593950 5.681760 8.482635 5.554598 34 Cd 5.551039 8.506436 7.041043 5.592924 2.997672 35 Cd 8.882610 9.920541 7.902234 2.994126 5.591044 36 Cd 7.068790 2.865792 7.985230 9.927725 9.916026 37 Cd 9.905782 9.903978 10.024080 2.862077 7.073002 38 Te 8.253436 4.524850 6.107049 11.161020 11.141735 39 Te 11.132190 11.143048 8.932627 4.525545 8.291653 40 Cd 2.866217 7.070480 8.743740 7.082730 2.860532 41 Te 4.519427 8.288277 7.208446 8.295601 4.543966 31 32 33 34 35 31 H 0.000000 32 Cd 10.588716 0.000000 33 Cd 12.094838 4.700039 0.000000 34 Cd 13.291278 7.605166 4.035372 0.000000 35 Cd 13.259986 8.798253 7.591926 4.731014 0.000000 36 Cd 12.923853 3.480160 7.359678 9.517190 9.541298 37 Cd 15.218559 9.481889 9.467350 7.364493 3.502076 38 Te 10.124702 2.880849 7.502535 9.917697 9.951906 39 Te 13.306022 9.903260 9.872855 7.534603 2.886234 40 Cd 15.271577 7.333792 3.486842 3.475700 7.365847 41 Te 13.363878 7.506588 2.872346 2.872844 7.525389 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.897646 0.000000 38 Te 3.006836 10.016942 0.000000 39 Te 10.012658 3.004277 10.256999 0.000000 40 Cd 8.902483 8.893257 9.995247 10.002757 0.000000 41 Te 10.009904 10.001236 10.222341 10.232479 3.009014 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.452380 -0.051728 1.846650 2 6 0 -4.424887 0.683906 6.102272 3 52 0 0.648848 0.080747 -1.791858 4 6 0 -4.806859 -0.217294 7.132357 5 48 0 -0.441796 -2.436333 -2.697989 6 6 0 -4.025118 -1.378811 7.387185 7 48 0 -0.702867 2.496562 -2.648873 8 6 0 -2.878150 -1.625070 6.630839 9 48 0 3.517740 0.212594 -1.410972 10 6 0 -2.498204 -0.727455 5.594479 11 52 0 -1.816982 -2.734335 1.645617 12 6 0 -3.272167 0.437444 5.351051 13 52 0 -2.067365 2.430967 1.743956 14 16 0 -1.004257 -1.078981 4.647218 15 52 0 2.349751 0.095812 2.904637 16 6 0 -6.027469 0.084730 7.923810 17 52 0 -3.224560 -2.822563 -3.292946 18 8 0 -6.793209 1.047814 7.739800 19 52 0 0.782344 -4.977351 -2.177237 20 8 0 -6.254077 -0.845090 8.930724 21 48 0 0.319591 -4.420684 0.718343 22 1 0 -5.018710 1.578790 5.935776 23 48 0 -3.749090 -2.204564 -0.414136 24 1 0 -4.329263 -2.066563 8.170389 25 1 0 -2.283625 -2.515980 6.807008 26 52 0 0.243840 5.120145 -2.012313 27 52 0 -3.509499 2.585761 -3.237374 28 1 0 -2.965927 1.134582 4.576317 29 52 0 5.159121 -2.063712 -0.822960 30 52 0 4.901019 2.641403 -0.767732 31 1 0 -7.070163 -0.605199 9.426068 32 48 0 -3.906739 1.844629 -0.377604 33 48 0 -0.128173 4.354290 0.853008 34 48 0 3.348808 2.535424 1.794580 35 48 0 3.620303 -2.187506 1.742485 36 48 0 -4.294781 -0.169912 -3.188755 37 48 0 3.325876 -4.247149 -1.074557 38 52 0 -5.854056 -0.264567 -0.619560 39 52 0 2.921294 -4.987027 1.808943 40 48 0 2.853772 4.632436 -0.932685 41 52 0 2.366601 5.229040 1.976077 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0101507 0.0098624 0.0079221 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3914.0623245992 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15873 LenP2D= 42215. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7633 S= 0.5066 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) = -1160.84644848 A.U. after 15 cycles Convg = 0.9805D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7628 S= 0.5064 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7628, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15873 LenP2D= 42215. 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 -0.001079705 -0.001728013 -0.001256068 2 6 -0.000622017 -0.003028215 -0.006299269 3 52 0.000145289 0.000058474 -0.001305660 4 6 0.000902623 -0.002434973 0.004107533 5 48 0.000653503 0.000251521 0.000561330 6 6 -0.002694017 0.005603438 -0.003991140 7 48 0.000216161 0.000266921 0.000729244 8 6 0.001922869 0.001649691 0.002953515 9 48 -0.000325516 -0.000082530 0.001421109 10 6 -0.001466634 -0.002997478 0.001415667 11 52 -0.001963555 -0.000318877 -0.001079625 12 6 0.001222461 0.001433682 0.001418676 13 52 0.000638999 -0.001390663 -0.001350703 14 16 0.000580382 0.000143429 -0.000506704 15 52 0.000768910 0.001193738 -0.002847228 16 6 0.000467987 -0.000486827 0.002808952 17 52 0.000217267 -0.000224847 -0.000497903 18 8 -0.000326821 -0.000559648 -0.000081434 19 52 0.000238607 0.000128302 -0.000169104 20 8 -0.000393568 0.001609546 -0.001692412 21 48 0.000497843 0.000334494 0.002018023 22 1 0.001444937 0.000080098 0.000110266 23 48 0.001667409 -0.000025135 0.002233991 24 1 -0.001003652 0.000641819 0.000249793 25 1 -0.000723502 -0.000504444 0.000139165 26 52 -0.000289207 0.000125188 -0.000197379 27 52 -0.000089723 -0.000004041 -0.000169697 28 1 0.000394175 0.000053989 -0.000062425 29 52 -0.000205995 -0.000122435 -0.000246044 30 52 -0.000162913 -0.000366666 -0.000579561 31 1 0.000745436 -0.000916714 -0.000469449 32 48 -0.001269949 0.001014634 0.001576150 33 48 0.000283766 0.002138711 0.001420925 34 48 0.000737868 -0.001185063 0.002769252 35 48 -0.000129882 0.000453894 0.002446521 36 48 -0.000200468 0.000281246 -0.000351182 37 48 -0.000012358 -0.000402698 -0.000767496 38 52 -0.000200281 -0.000785436 -0.001245394 39 52 -0.000441959 0.000335993 -0.001579863 40 48 -0.000287508 0.000128915 -0.000351616 41 52 0.000142738 -0.000363020 -0.001282756 ------------------------------------------------------------------- Cartesian Forces: Max 0.006299269 RMS 0.001459472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006119730 RMS 0.000694180 Search for a local minimum. Step number 19 out of a maximum of 100 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= -3.89D-03 DEPred=-3.55D-03 R= 1.10D+00 SS= 1.41D+00 RLast= 4.91D-01 DXNew= 5.0454D+00 1.4735D+00 Trust test= 1.10D+00 RLast= 4.91D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00236 0.00238 0.00244 0.00274 Eigenvalues --- 0.00287 0.00299 0.00374 0.00472 0.00656 Eigenvalues --- 0.00829 0.01011 0.01033 0.01105 0.01135 Eigenvalues --- 0.01335 0.01500 0.01521 0.01822 0.02139 Eigenvalues --- 0.02200 0.02279 0.02435 0.02465 0.02580 Eigenvalues --- 0.02745 0.02957 0.03257 0.03363 0.03454 Eigenvalues --- 0.03587 0.03929 0.04752 0.05013 0.05084 Eigenvalues --- 0.05469 0.05600 0.05681 0.05749 0.06177 Eigenvalues --- 0.06301 0.06382 0.06417 0.06560 0.06662 Eigenvalues --- 0.06692 0.06862 0.06892 0.06928 0.07030 Eigenvalues --- 0.07074 0.07145 0.07246 0.07248 0.07471 Eigenvalues --- 0.07506 0.07677 0.07718 0.07782 0.07823 Eigenvalues --- 0.07970 0.08036 0.08161 0.08203 0.08311 Eigenvalues --- 0.08318 0.08487 0.08704 0.08863 0.09078 Eigenvalues --- 0.09104 0.09838 0.09915 0.10068 0.11012 Eigenvalues --- 0.11076 0.11614 0.11877 0.12249 0.12920 Eigenvalues --- 0.13149 0.14453 0.14715 0.15026 0.15578 Eigenvalues --- 0.15756 0.15776 0.15973 0.16005 0.16086 Eigenvalues --- 0.16092 0.16932 0.18017 0.18925 0.20669 Eigenvalues --- 0.21870 0.22496 0.23512 0.24358 0.24893 Eigenvalues --- 0.25062 0.25507 0.27205 0.27513 0.27991 Eigenvalues --- 0.28356 0.28641 0.33392 0.36650 0.37192 Eigenvalues --- 0.37234 0.37347 0.38887 0.43037 0.54501 Eigenvalues --- 0.58881 0.84633 RFO step: Lambda=-3.41587100D-03 EMin= 2.30819131D-03 Quartic linear search produced a step of 0.45083. Iteration 1 RMS(Cart)= 0.04188968 RMS(Int)= 0.00229574 Iteration 2 RMS(Cart)= 0.00293690 RMS(Int)= 0.00120305 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00120305 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.18816 0.00104 0.01446 0.03474 0.04778 7.23594 R2 5.70025 -0.00112 0.00677 -0.00028 0.00711 5.70736 R3 5.60026 -0.00068 0.00554 0.00670 0.01329 5.61355 R4 5.73276 -0.00012 -0.01193 -0.00072 -0.01265 5.72011 R5 5.66699 -0.00151 0.00075 -0.01224 -0.01084 5.65614 R6 2.68523 -0.00495 -0.00437 -0.02324 -0.02675 2.65848 R7 2.64146 0.00157 0.01218 0.00689 0.01916 2.66062 R8 2.05378 -0.00066 -0.00116 -0.00195 -0.00311 2.05067 R9 5.45940 0.00077 -0.01324 0.00262 -0.01168 5.44772 R10 5.47622 0.00034 -0.01555 -0.00682 -0.02357 5.45265 R11 5.47466 0.00069 -0.01694 -0.00143 -0.01931 5.45536 R12 2.68925 -0.00612 -0.01100 -0.02890 -0.03912 2.65012 R13 2.80770 -0.00066 -0.00254 -0.00660 -0.00914 2.79856 R14 5.42681 0.00013 -0.00575 0.00024 -0.00576 5.42105 R15 5.42008 0.00015 -0.00628 0.00005 -0.00633 5.41375 R16 2.63767 0.00322 0.01145 0.01714 0.02851 2.66618 R17 2.05182 -0.00096 -0.00090 -0.00246 -0.00337 2.04846 R18 5.40628 0.00031 -0.00390 0.00445 0.00045 5.40674 R19 5.42173 0.00012 -0.00486 0.00106 -0.00388 5.41784 R20 2.68854 -0.00050 0.00399 -0.00291 0.00023 2.68877 R21 2.05122 0.00010 -0.00128 0.00018 -0.00110 2.05012 R22 5.41843 0.00007 -0.00761 -0.00264 -0.01030 5.40813 R23 5.42003 0.00007 -0.00639 -0.00089 -0.00736 5.41267 R24 2.68266 0.00058 0.00147 0.00133 0.00203 2.68469 R25 3.40819 -0.00047 0.00197 -0.00022 0.00175 3.40995 R26 5.43392 0.00009 -0.00319 0.00211 -0.00096 5.43297 R27 5.42989 0.00028 -0.00017 0.00566 0.00563 5.43552 R28 2.05277 -0.00024 -0.00074 -0.00076 -0.00150 2.05127 R29 5.42062 0.00007 -0.00343 0.00112 -0.00218 5.41844 R30 5.42895 0.00010 -0.00299 0.00092 -0.00214 5.42681 R31 5.40543 0.00021 0.00005 0.00603 0.00627 5.41169 R32 5.40423 0.00016 -0.00291 0.00433 0.00163 5.40586 R33 2.35098 -0.00034 0.00113 0.00044 0.00157 2.35255 R34 2.62515 0.00136 -0.00079 0.00135 0.00056 2.62571 R35 5.65170 -0.00064 -0.00456 -0.00834 -0.01282 5.63888 R36 5.40897 0.00042 0.00958 0.01781 0.02820 5.43717 R37 5.64026 -0.00062 -0.00209 -0.00534 -0.00709 5.63316 R38 5.41750 0.00054 0.00894 0.01629 0.02506 5.44256 R39 1.86012 -0.00009 -0.00083 0.00016 -0.00067 1.85945 R40 5.43736 -0.00050 0.01328 0.00564 0.01929 5.45665 R41 7.65797 0.00125 0.01569 0.02909 0.04298 7.70096 R42 5.42344 -0.00036 0.00640 0.00770 0.01478 5.43821 R43 5.64867 -0.00030 -0.00796 -0.00494 -0.01280 5.63587 R44 5.41637 0.00017 0.00865 0.01330 0.02270 5.43907 R45 5.63296 -0.00022 -0.00488 -0.00118 -0.00581 5.62714 R46 5.41556 0.00012 0.00895 0.01204 0.02179 5.43735 R47 5.65808 -0.00058 0.00014 -0.00250 -0.00193 5.65614 R48 5.40854 0.00047 0.00848 0.01470 0.02307 5.43161 R49 5.66478 -0.00051 -0.00336 -0.00597 -0.00907 5.65570 R50 5.40562 0.00037 0.00799 0.01629 0.02507 5.43069 R51 5.44402 -0.00019 0.01079 0.01600 0.02750 5.47151 R52 7.62575 0.00136 0.01592 0.03117 0.04512 7.67087 R53 5.42795 -0.00013 0.00802 0.01433 0.02323 5.45117 R54 5.42889 -0.00011 0.00558 0.01058 0.01688 5.44577 R55 5.45419 -0.00031 0.01492 0.00974 0.02489 5.47909 A1 1.66915 -0.00026 -0.00276 -0.00960 -0.01249 1.65666 A2 1.66639 -0.00012 0.00056 -0.00225 -0.00190 1.66449 A3 2.81615 -0.00005 -0.00452 -0.00327 -0.00824 2.80791 A4 1.63608 -0.00004 0.00219 0.00184 0.00404 1.64013 A5 2.09001 -0.00001 -0.00184 -0.00155 -0.00335 2.08666 A6 1.24304 0.00015 -0.00351 -0.00176 -0.00546 1.23758 A7 2.08286 0.00002 0.00131 0.00072 0.00176 2.08463 A8 1.78906 0.00014 0.00256 0.00182 0.00426 1.79331 A9 2.07170 0.00012 0.00055 0.00383 0.00463 2.07633 A10 1.43130 0.00010 0.00143 0.00934 0.01121 1.44250 A11 2.09376 0.00106 0.00200 0.00843 0.00397 2.09773 A12 2.07876 -0.00089 -0.00482 -0.00229 -0.01626 2.06249 A13 2.10999 -0.00012 0.00259 0.00296 -0.00381 2.10617 A14 1.73187 0.00022 0.00945 0.01523 0.02538 1.75726 A15 1.74861 0.00018 0.00716 0.01231 0.02016 1.76877 A16 1.73404 0.00025 0.01056 0.01855 0.02986 1.76389 A17 2.04595 -0.00019 -0.00481 -0.00886 -0.01502 2.03093 A18 2.04287 0.00003 -0.00375 -0.00604 -0.01168 2.03119 A19 2.05201 -0.00020 -0.00566 -0.01064 -0.01791 2.03409 A20 2.09415 0.00084 0.00252 0.00391 0.00839 2.10255 A21 2.06925 -0.00122 -0.00025 -0.00358 -0.00567 2.06358 A22 2.11978 0.00039 -0.00225 -0.00030 -0.00433 2.11544 A23 2.15074 0.00000 -0.00303 -0.00476 -0.00864 2.14210 A24 2.15773 -0.00017 -0.00375 -0.00752 -0.01234 2.14540 A25 1.90926 0.00012 0.00127 0.00389 0.00591 1.91517 A26 2.09251 0.00027 0.00072 -0.00024 0.00079 2.09330 A27 2.08551 -0.00076 -0.00418 -0.00405 -0.01021 2.07530 A28 2.10517 0.00049 0.00349 0.00434 0.00575 2.11091 A29 2.14640 -0.00002 -0.00189 -0.00378 -0.00689 2.13951 A30 2.14466 -0.00004 -0.00190 -0.00320 -0.00606 2.13859 A31 1.91861 -0.00002 -0.00197 -0.00281 -0.00383 1.91478 A32 2.09770 0.00026 -0.00105 0.00110 -0.00315 2.09455 A33 2.10243 0.00027 -0.00002 0.00275 -0.00036 2.10207 A34 2.08265 -0.00052 0.00094 0.00053 -0.00158 2.08106 A35 2.16242 -0.00016 -0.00365 -0.00833 -0.01371 2.14872 A36 2.14793 -0.00004 -0.00294 -0.00529 -0.00992 2.13801 A37 1.92858 0.00008 -0.00028 -0.00040 -0.00076 1.92782 A38 2.09097 -0.00212 -0.00070 -0.00555 -0.00757 2.08340 A39 2.07241 0.00120 -0.00044 0.00075 0.00014 2.07254 A40 2.11939 0.00093 0.00110 0.00653 0.00743 2.12682 A41 1.77921 0.00025 -0.00181 0.00090 -0.00140 1.77781 A42 1.75992 0.00036 -0.00031 0.00488 0.00432 1.76424 A43 1.95690 -0.00084 -0.01061 -0.01697 -0.02766 1.92924 A44 2.09686 -0.00029 -0.00359 -0.00385 -0.00737 2.08950 A45 2.09743 0.00017 0.00282 0.00056 0.00308 2.10051 A46 2.08888 0.00012 0.00078 0.00339 0.00385 2.09274 A47 1.77607 0.00022 -0.00031 0.00198 0.00117 1.77724 A48 1.77599 0.00013 -0.00193 -0.00152 -0.00397 1.77202 A49 1.91804 -0.00081 -0.01406 -0.02164 -0.03580 1.88224 A50 2.17677 -0.00172 -0.00573 -0.01033 -0.01606 2.16071 A51 1.80432 0.00016 -0.00402 -0.00491 -0.00973 1.79459 A52 1.80543 0.00023 -0.00384 -0.00589 -0.01074 1.79469 A53 1.94774 -0.00117 -0.01463 -0.02730 -0.04250 1.90524 A54 2.19473 -0.00084 -0.00282 -0.00536 -0.00818 2.18655 A55 1.96499 0.00167 0.00333 0.00800 0.01132 1.97631 A56 2.12346 -0.00082 -0.00050 -0.00263 -0.00314 2.12033 A57 1.51350 -0.00025 0.00320 0.00141 0.00448 1.51798 A58 1.80301 0.00003 0.01630 0.01669 0.03193 1.83494 A59 1.27436 0.00006 -0.00907 -0.00618 -0.01672 1.25764 A60 1.51550 -0.00031 0.00347 0.00090 0.00448 1.51999 A61 1.79553 0.00006 0.01503 0.01588 0.02961 1.82514 A62 1.28377 -0.00007 -0.00762 -0.01168 -0.02163 1.26215 A63 1.91439 0.00236 0.00060 0.01733 0.01793 1.93232 A64 2.13817 0.00068 0.00784 0.01365 0.02159 2.15977 A65 2.29836 -0.00117 -0.01556 -0.02708 -0.04398 2.25438 A66 1.76279 0.00055 0.01046 0.01967 0.03096 1.79375 A67 2.13410 0.00063 0.00832 0.01436 0.02329 2.15739 A68 1.77616 -0.00037 -0.00133 -0.00467 -0.00578 1.77038 A69 2.30382 -0.00189 -0.01415 -0.03036 -0.04607 2.25776 A70 1.79463 0.00000 -0.00293 -0.00235 -0.00611 1.78853 A71 1.77156 0.00137 0.00800 0.01962 0.02805 1.79961 A72 1.50790 -0.00029 0.00358 0.00282 0.00649 1.51439 A73 1.80194 0.00007 0.01503 0.01570 0.02970 1.83164 A74 1.27517 0.00004 -0.00625 -0.00426 -0.01242 1.26274 A75 1.49657 -0.00018 0.00331 0.00349 0.00671 1.50329 A76 1.80769 0.00012 0.01523 0.01614 0.03041 1.83809 A77 1.27461 0.00007 -0.00545 -0.00273 -0.00981 1.26480 A78 1.48502 -0.00027 0.00555 0.00599 0.01165 1.49667 A79 1.79358 0.00008 0.01524 0.01680 0.03120 1.82478 A80 1.28135 -0.00002 -0.00688 -0.01101 -0.01995 1.26141 A81 1.48271 -0.00026 0.00618 0.00749 0.01375 1.49646 A82 1.80423 0.00008 0.01630 0.01688 0.03238 1.83661 A83 1.26957 0.00012 -0.00827 -0.00537 -0.01519 1.25438 A84 1.75785 -0.00017 -0.00047 -0.00087 -0.00093 1.75692 A85 2.18132 0.00057 0.00999 0.01557 0.02612 2.20745 A86 2.27211 -0.00178 -0.01391 -0.02922 -0.04454 2.22757 A87 1.80760 -0.00015 -0.00742 -0.00922 -0.01737 1.79024 A88 1.76353 0.00133 0.00475 0.01613 0.02132 1.78485 A89 2.15653 0.00070 0.01013 0.01725 0.02781 2.18434 A90 1.77980 -0.00028 -0.00173 -0.00439 -0.00581 1.77399 A91 2.30352 -0.00172 -0.01554 -0.03191 -0.04895 2.25457 A92 1.80484 -0.00008 -0.00605 -0.00747 -0.01416 1.79068 A93 1.76061 0.00114 0.00624 0.01666 0.02359 1.78420 A94 2.14447 0.00090 0.01098 0.02228 0.03390 2.17836 A95 1.74572 -0.00028 0.00019 -0.00051 0.00012 1.74584 A96 2.28597 -0.00174 -0.01473 -0.03075 -0.04741 2.23855 A97 1.80367 -0.00009 -0.00456 -0.00459 -0.01017 1.79350 A98 1.77000 0.00103 0.00696 0.01581 0.02324 1.79324 A99 2.14542 0.00092 0.01123 0.02215 0.03378 2.17920 A100 2.28826 -0.00129 -0.01559 -0.02695 -0.04448 2.24378 A101 1.75616 0.00048 0.00912 0.01740 0.02706 1.78322 A102 2.47846 -0.00016 -0.03681 -0.03684 -0.07372 2.40474 A103 2.49215 -0.00012 -0.03548 -0.03680 -0.07256 2.41959 A104 1.59014 0.00044 -0.00177 -0.00508 -0.00886 1.58128 A105 2.48463 -0.00017 -0.03729 -0.03772 -0.07522 2.40941 D1 0.00408 0.00006 -0.00063 0.00027 -0.00025 0.00382 D2 2.09859 -0.00002 -0.00103 -0.00091 -0.00182 2.09677 D3 -2.08302 -0.00010 -0.00194 -0.00286 -0.00477 -2.08779 D4 -2.10231 0.00014 0.00161 0.00387 0.00552 -2.09680 D5 -0.00780 0.00006 0.00122 0.00269 0.00395 -0.00385 D6 2.09377 -0.00002 0.00031 0.00074 0.00100 2.09478 D7 0.77202 -0.00021 -0.01413 -0.03765 -0.05159 0.72044 D8 2.86654 -0.00029 -0.01453 -0.03884 -0.05315 2.81338 D9 -1.31507 -0.00037 -0.01544 -0.04079 -0.05610 -1.37117 D10 2.09831 0.00004 0.00067 0.00002 0.00048 2.09879 D11 -2.09036 -0.00004 0.00028 -0.00117 -0.00108 -2.09145 D12 0.01121 -0.00012 -0.00064 -0.00312 -0.00403 0.00718 D13 1.00316 -0.00039 -0.00511 -0.00762 -0.01281 0.99035 D14 -1.01477 0.00031 0.00694 0.00865 0.01578 -0.99898 D15 2.74160 -0.00069 -0.00647 -0.01628 -0.02304 2.71856 D16 0.72367 0.00001 0.00558 -0.00001 0.00555 0.72922 D17 -1.90163 -0.00043 -0.00481 -0.01461 -0.01994 -1.92158 D18 2.36362 0.00027 0.00724 0.00166 0.00865 2.37227 D19 -0.69867 -0.00020 -0.00628 -0.00432 -0.01055 -0.70922 D20 -2.71660 0.00050 0.00577 0.01195 0.01804 -2.69856 D21 0.99068 -0.00039 -0.00889 -0.01344 -0.02252 0.96816 D22 -0.98988 0.00037 0.00691 0.00957 0.01655 -0.97332 D23 -0.74934 -0.00001 -0.00564 -0.00058 -0.00621 -0.75555 D24 -2.72989 0.00074 0.01016 0.02243 0.03287 -2.69703 D25 -2.06432 -0.00026 -0.00282 0.00061 -0.00189 -2.06621 D26 2.23831 0.00049 0.01298 0.02361 0.03718 2.27549 D27 2.68903 -0.00048 -0.00597 -0.01194 -0.01816 2.67087 D28 0.70847 0.00027 0.00984 0.01106 0.02092 0.72939 D29 -2.41117 0.00025 0.01141 0.03194 0.04320 -2.36796 D30 -1.59259 -0.00009 -0.00192 -0.00838 -0.01041 -1.60301 D31 0.45779 -0.00012 -0.00479 -0.01064 -0.01552 0.44227 D32 2.51287 0.00001 -0.00409 -0.00514 -0.00888 2.50399 D33 1.00902 -0.00048 -0.00907 -0.01458 -0.02379 0.98523 D34 -1.02392 0.00066 0.01025 0.01955 0.03002 -0.99390 D35 2.73001 -0.00079 -0.01080 -0.02451 -0.03564 2.69438 D36 0.69707 0.00034 0.00853 0.00962 0.01817 0.71524 D37 -0.70712 -0.00033 -0.01102 -0.01359 -0.02459 -0.73171 D38 -2.74006 0.00081 0.00830 0.02054 0.02922 -2.71084 D39 -2.45119 -0.00054 -0.01468 -0.02045 -0.03527 -2.48646 D40 1.79905 0.00060 0.00464 0.01368 0.01854 1.81759 D41 -0.01390 0.00048 -0.00085 0.04427 0.04315 0.02925 D42 3.12716 0.00050 -0.00586 0.10987 0.10392 -3.05211 D43 -3.11607 -0.00063 0.02588 -0.21741 -0.19076 2.97636 D44 0.02498 -0.00061 0.02087 -0.15181 -0.12999 -0.10501 D45 0.02494 -0.00077 0.01169 -0.13726 -0.12568 -0.10074 D46 -3.11989 -0.00049 0.00739 -0.09755 -0.09060 3.07269 D47 3.12640 0.00035 -0.01544 0.12907 0.11386 -3.04293 D48 -0.01844 0.00063 -0.01974 0.16878 0.14894 0.13050 D49 1.35731 -0.00013 -0.00826 -0.01265 -0.02073 1.33658 D50 -1.36271 0.00002 0.00946 0.01235 0.02154 -1.34117 D51 -0.50262 -0.00041 -0.02068 -0.03310 -0.05404 -0.55666 D52 3.06055 -0.00026 -0.00296 -0.00810 -0.01177 3.04878 D53 -3.08394 0.00029 0.00833 0.01584 0.02495 -3.05899 D54 0.47922 0.00043 0.02605 0.04083 0.06722 0.54644 D55 1.34931 -0.00012 -0.01000 -0.01607 -0.02593 1.32337 D56 -1.34886 0.00010 0.00788 0.01273 0.02044 -1.32842 D57 -3.08375 0.00018 0.00374 0.00606 0.01040 -3.07336 D58 0.50126 0.00039 0.02162 0.03486 0.05678 0.55804 D59 -0.50540 -0.00045 -0.02487 -0.04164 -0.06670 -0.57210 D60 3.07962 -0.00023 -0.00700 -0.01285 -0.02032 3.05930 D61 1.38819 -0.00014 -0.01381 -0.02400 -0.03733 1.35086 D62 -1.40793 0.00032 0.01518 0.02923 0.04423 -1.36370 D63 -0.45246 -0.00054 -0.02975 -0.05053 -0.08037 -0.53284 D64 3.03460 -0.00008 -0.00075 0.00270 0.00119 3.03579 D65 -3.03182 0.00015 -0.00088 -0.00200 -0.00218 -3.03400 D66 0.45524 0.00061 0.02811 0.05123 0.07938 0.53463 D67 0.00859 -0.00028 -0.00041 0.02002 0.02008 0.02867 D68 -3.13219 -0.00034 -0.00496 -0.06754 -0.07183 3.07916 D69 -3.13244 -0.00030 0.00476 -0.04752 -0.04252 3.10822 D70 0.00995 -0.00035 0.00021 -0.13508 -0.13443 -0.12447 D71 0.04717 -0.00044 0.00778 -0.07483 -0.06693 -0.01976 D72 -3.09800 -0.00013 0.00360 -0.06820 -0.06447 3.12071 D73 -3.09497 -0.00042 0.00266 -0.00822 -0.00569 -3.10066 D74 0.04305 -0.00011 -0.00152 -0.00159 -0.00323 0.03982 D75 -1.09253 0.00015 0.00723 0.01294 0.01979 -1.07274 D76 0.15862 0.00013 -0.00350 0.00459 -0.00097 0.15765 D77 1.67950 -0.00004 -0.00914 -0.01112 -0.02103 1.65847 D78 2.93065 -0.00005 -0.01987 -0.01947 -0.04180 2.88885 D79 1.09927 -0.00014 -0.00730 -0.01442 -0.02171 1.07756 D80 -0.16316 0.00001 0.00163 -0.00049 0.00358 -0.15958 D81 -1.67097 0.00000 0.00898 0.00904 0.01825 -1.65272 D82 -2.93340 0.00016 0.01791 0.02297 0.04354 -2.88986 D83 -0.01437 0.00035 -0.00919 0.00919 -0.00006 -0.01444 D84 -3.12497 -0.00041 0.01210 -0.15614 -0.14445 3.01376 D85 3.12640 0.00041 -0.00464 0.09775 0.09375 -3.06303 D86 0.01580 -0.00035 0.01665 -0.06758 -0.05064 -0.03484 D87 -1.06612 0.00010 0.00533 0.01080 0.01580 -1.05032 D88 0.18452 0.00005 -0.00235 0.00487 0.00029 0.18481 D89 1.68215 -0.00010 -0.01051 -0.01479 -0.02578 1.65638 D90 2.93279 -0.00014 -0.01819 -0.02072 -0.04128 2.89151 D91 1.08832 -0.00013 -0.00492 -0.01170 -0.01630 1.07201 D92 -0.15777 -0.00013 0.00223 -0.00725 -0.00306 -0.16083 D93 -1.66042 0.00005 0.01090 0.01402 0.02546 -1.63496 D94 -2.90650 0.00005 0.01805 0.01847 0.03870 -2.86780 D95 0.02533 -0.00066 0.02001 -0.10173 -0.08199 -0.05666 D96 3.13613 -0.00019 0.01869 -0.03884 -0.02073 3.11540 D97 3.13628 0.00010 -0.00104 0.06178 0.06068 -3.08622 D98 -0.03610 0.00057 -0.00235 0.12466 0.12194 0.08584 D99 -1.13326 0.00027 0.01199 0.02822 0.03992 -1.09334 D100 0.11896 0.00016 0.00376 0.01562 0.01719 0.13616 D101 1.70052 -0.00016 -0.01414 -0.01984 -0.03432 1.66620 D102 2.95275 -0.00027 -0.02238 -0.03245 -0.05704 2.89570 D103 1.13287 -0.00027 -0.01213 -0.02619 -0.03780 1.09506 D104 -0.10465 -0.00031 -0.00233 -0.01973 -0.02028 -0.12492 D105 -1.70394 0.00017 0.01388 0.02205 0.03670 -1.66724 D106 -2.94146 0.00013 0.02367 0.02850 0.05423 -2.88723 D107 -0.03063 0.00089 -0.02127 0.16639 0.14452 0.11389 D108 3.11418 0.00061 -0.01698 0.12688 0.10960 -3.05940 D109 -3.14058 0.00040 -0.01989 0.10188 0.08143 -3.05915 D110 0.00423 0.00012 -0.01561 0.06237 0.04651 0.05075 D111 2.73113 -0.00014 0.01006 -0.01704 -0.00708 2.72405 D112 -0.44177 0.00029 0.00869 0.04669 0.05549 -0.38628 D113 -1.63045 -0.00018 0.00262 -0.00572 -0.00325 -1.63370 D114 0.99657 0.00021 0.01423 0.01893 0.03174 1.02831 D115 0.23813 0.00006 -0.00243 -0.00561 -0.00843 0.22970 D116 2.86515 0.00045 0.00919 0.01904 0.02656 2.89171 D117 1.65300 0.00005 -0.00336 0.00109 -0.00289 1.65011 D118 -0.32901 0.00003 -0.00275 0.00053 -0.00217 -0.33118 D119 -1.00648 -0.00072 -0.01294 -0.01655 -0.02807 -1.03455 D120 -0.22796 -0.00012 0.00246 0.00331 0.00568 -0.22228 D121 -2.20997 -0.00015 0.00307 0.00275 0.00640 -2.20357 D122 -2.88744 -0.00090 -0.00712 -0.01433 -0.01950 -2.90694 D123 0.37274 0.00000 0.00282 0.00135 0.00423 0.37697 D124 -1.63574 0.00005 0.00770 0.00605 0.01430 -1.62143 D125 1.04779 0.00080 0.01211 0.01880 0.02961 1.07739 D126 2.24476 -0.00003 -0.00427 -0.00662 -0.01117 2.23359 D127 0.23628 0.00002 0.00060 -0.00193 -0.00110 0.23518 D128 2.91980 0.00077 0.00502 0.01083 0.01420 2.93400 D129 1.65350 0.00005 -0.00629 -0.00399 -0.01062 1.64289 D130 -0.35648 0.00001 -0.00247 0.00009 -0.00209 -0.35857 D131 -1.04060 -0.00069 -0.01144 -0.01601 -0.02587 -1.06647 D132 -0.21857 0.00002 -0.00024 0.00164 0.00119 -0.21738 D133 -2.22855 -0.00002 0.00359 0.00572 0.00972 -2.21883 D134 -2.91267 -0.00072 -0.00539 -0.01039 -0.01406 -2.92673 D135 -1.64236 0.00006 0.00647 0.00352 0.01025 -1.63211 D136 0.33256 0.00015 0.00589 0.00770 0.01345 0.34600 D137 0.99035 0.00096 0.01844 0.03055 0.04684 1.03719 D138 0.28727 -0.00007 -0.00635 -0.01675 -0.02269 0.26458 D139 2.26219 0.00002 -0.00693 -0.01257 -0.01949 2.24269 D140 2.91998 0.00083 0.00562 0.01028 0.01390 2.93388 D141 1.63652 -0.00009 -0.00654 0.00020 -0.00583 1.63069 D142 -0.96256 -0.00061 -0.02288 -0.04062 -0.06148 -1.02405 D143 -0.29240 0.00008 0.00641 0.01987 0.02646 -0.26594 D144 -2.89149 -0.00044 -0.00993 -0.02095 -0.02919 -2.92067 D145 -3.14112 -0.00009 0.01211 -0.00699 0.00511 -3.13600 D146 -0.00293 0.00021 0.00813 -0.00067 0.00745 0.00452 D147 -0.49016 0.00024 -0.00046 0.00211 0.00232 -0.48785 D148 1.48249 0.00009 -0.00014 0.00166 0.00201 1.48450 D149 2.29213 0.00005 0.00072 0.00300 0.00378 2.29591 D150 -2.32247 0.00013 -0.01781 -0.01590 -0.03241 -2.35489 D151 -0.34981 -0.00002 -0.01749 -0.01636 -0.03272 -0.38253 D152 0.45982 -0.00006 -0.01662 -0.01501 -0.03095 0.42887 D153 0.29778 0.00023 0.03158 0.02247 0.05338 0.35116 D154 1.73442 -0.00004 0.02738 0.01659 0.04197 1.77638 D155 0.47597 -0.00014 0.00027 0.00127 0.00154 0.47752 D156 -2.28184 0.00004 -0.00123 -0.00505 -0.00665 -2.28849 D157 2.29847 0.00003 0.01593 0.01923 0.03431 2.33278 D158 -0.45935 0.00021 0.01444 0.01291 0.02612 -0.43323 D159 -0.29532 -0.00049 -0.03075 -0.03567 -0.06567 -0.36099 D160 -1.73919 -0.00012 -0.02785 -0.02832 -0.05419 -1.79338 D161 -1.01442 -0.00101 -0.02765 -0.04481 -0.07177 -1.08618 D162 1.69063 -0.00054 -0.01661 -0.02219 -0.03955 1.65108 D163 -0.02529 -0.00004 0.00002 -0.00172 -0.00181 -0.02710 D164 2.24772 0.00045 0.00768 0.01120 0.01921 2.26693 D165 -2.24813 -0.00058 -0.00739 -0.01462 -0.02252 -2.27066 D166 0.02487 -0.00009 0.00028 -0.00171 -0.00149 0.02338 D167 -0.49061 0.00004 -0.00052 -0.00115 -0.00085 -0.49146 D168 1.50717 -0.00001 -0.00206 -0.00349 -0.00506 1.50211 D169 2.31729 -0.00005 -0.00226 -0.00352 -0.00586 2.31143 D170 -2.32353 -0.00012 -0.01608 -0.01741 -0.03194 -2.35547 D171 -0.32575 -0.00017 -0.01762 -0.01975 -0.03615 -0.36190 D172 0.48436 -0.00021 -0.01783 -0.01978 -0.03695 0.44741 D173 0.28765 0.00034 0.03161 0.02466 0.05549 0.34314 D174 1.71881 0.00001 0.02887 0.02118 0.04843 1.76724 D175 0.46555 -0.00008 -0.00001 0.00164 0.00085 0.46641 D176 -1.51932 -0.00004 0.00123 0.00195 0.00267 -1.51666 D177 -2.32463 0.00000 0.00152 0.00236 0.00406 -2.32057 D178 2.30843 0.00009 0.01585 0.01798 0.03240 2.34083 D179 0.32355 0.00013 0.01709 0.01829 0.03421 0.35777 D180 -0.48175 0.00018 0.01737 0.01870 0.03561 -0.44614 D181 -0.29779 -0.00024 -0.03105 -0.02142 -0.05176 -0.34955 D182 -1.71454 -0.00002 -0.02802 -0.01883 -0.04525 -1.75980 D183 -0.43542 0.00012 -0.00326 -0.01125 -0.01500 -0.45042 D184 2.29925 -0.00003 0.00125 0.00639 0.00833 2.30758 D185 -2.26612 -0.00006 -0.01869 -0.02887 -0.04749 -2.31361 D186 0.46854 -0.00021 -0.01418 -0.01123 -0.02416 0.44438 D187 0.31634 0.00042 0.02813 0.02846 0.05582 0.37216 D188 1.72734 0.00010 0.02733 0.02619 0.05158 1.77892 D189 0.44296 -0.00013 0.00308 0.00637 0.00899 0.45195 D190 -1.50276 -0.00016 0.00079 -0.00071 -0.00042 -1.50318 D191 -2.31397 -0.00009 0.00053 -0.00114 -0.00072 -2.31468 D192 2.28778 0.00002 0.01973 0.02265 0.04130 2.32908 D193 0.34205 0.00000 0.01744 0.01558 0.03189 0.37395 D194 -0.46915 0.00007 0.01718 0.01514 0.03160 -0.43756 D195 -0.32675 -0.00021 -0.02917 -0.01719 -0.04558 -0.37233 D196 -1.72818 0.00007 -0.02801 -0.01775 -0.04398 -1.77216 D197 0.01512 -0.00007 -0.00226 -0.00474 -0.00710 0.00802 D198 2.23988 0.00077 0.00812 0.01779 0.02625 2.26613 D199 -2.23918 -0.00069 -0.01004 -0.01862 -0.02910 -2.26828 D200 -0.01442 0.00015 0.00034 0.00391 0.00425 -0.01017 D201 0.98329 0.00122 0.03322 0.05966 0.09200 1.07529 D202 -1.70168 0.00055 0.01705 0.02095 0.03897 -1.66270 Item Value Threshold Converged? Maximum Force 0.006120 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.223511 0.001800 NO RMS Displacement 0.042661 0.001200 NO Predicted change in Energy=-2.878588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.372667 -0.588855 2.262296 2 6 0 0.312752 0.909841 -3.399387 3 52 0 0.635916 0.292187 5.979344 4 6 0 1.042986 0.361438 -4.469492 5 48 0 3.497398 0.456947 6.288165 6 6 0 1.766655 -0.827921 -4.300947 7 48 0 -0.808950 2.787967 6.074728 8 6 0 1.736849 -1.500571 -3.061094 9 48 0 -0.654618 -1.992486 7.182960 10 6 0 0.987331 -0.963023 -1.977708 11 52 0 3.355673 -0.615245 1.790470 12 6 0 0.330640 0.286656 -2.137002 13 52 0 -1.207359 1.814118 1.518339 14 16 0 0.939481 -1.872335 -0.419837 15 52 0 -1.060670 -3.168550 2.761674 16 6 0 1.087665 1.112596 -5.745001 17 52 0 5.029164 2.704514 5.376262 18 8 0 0.510726 2.193957 -5.963219 19 52 0 5.180586 -1.854880 6.460186 20 8 0 1.857433 0.490970 -6.720528 21 48 0 4.241809 -2.554759 3.718858 22 1 0 -0.103655 1.904674 -3.519830 23 48 0 4.071644 2.041383 2.628995 24 1 0 2.272373 -1.259376 -5.157186 25 1 0 2.194290 -2.478577 -2.955243 26 52 0 -3.664760 2.920415 5.961454 27 52 0 0.311308 5.254860 5.137099 28 1 0 -0.179292 0.741438 -1.293547 29 52 0 0.624051 -4.536024 7.475628 30 52 0 -3.502494 -2.289316 7.257050 31 1 0 1.865717 1.022613 -7.548478 32 48 0 0.467733 3.937167 2.471346 33 48 0 -3.451924 1.598331 3.296620 34 48 0 -3.351247 -2.341580 4.268462 35 48 0 0.740080 -4.572415 4.484996 36 48 0 3.082131 4.681362 4.614962 37 48 0 3.351584 -4.066703 6.699864 38 52 0 3.160968 4.579817 1.624687 39 52 0 3.494313 -5.330721 3.989283 40 48 0 -4.546762 0.197545 6.265211 41 52 0 -5.425194 -0.496462 3.494559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.856990 0.000000 3 Te 3.829096 9.404601 0.000000 4 C 6.831497 1.406809 10.456991 0.000000 5 Cd 5.202428 10.207631 2.882811 11.034511 0.000000 6 C 6.713905 2.438537 10.402769 1.402384 10.806278 7 Cd 5.228172 9.723396 2.885420 10.977171 4.901413 8 C 5.570521 2.820031 9.282002 2.435591 9.712881 9 Cd 5.219045 11.015687 2.886850 12.008432 4.903022 10 C 4.300634 2.446190 8.063108 2.822460 8.754508 11 Te 3.020205 6.206437 5.076138 6.744594 4.625899 12 C 4.485767 1.407940 8.122086 2.439987 9.002266 13 Te 2.970561 5.226135 5.061076 6.559608 6.835780 14 S 3.026952 4.124440 6.762161 4.626030 7.547568 15 Te 2.993102 7.515199 5.020807 8.317207 6.808550 16 C 8.217236 2.478610 11.761693 1.480932 12.289580 17 Te 6.498155 10.123113 5.048134 10.877430 2.868698 18 O 8.684596 2.874263 12.093685 2.423355 12.729251 19 Te 6.507010 11.338018 5.049271 11.894942 2.864831 20 O 9.168516 3.686661 12.760030 2.397346 13.111702 21 Cd 4.577839 8.838006 5.120290 9.262059 4.028133 22 H 6.314867 1.085170 9.663404 2.144346 10.547998 23 Cd 4.553575 7.193820 5.107714 7.898322 4.028612 24 H 7.688120 3.411081 11.362554 2.147406 11.637977 25 H 5.840554 3.901131 9.483275 3.418206 9.785498 26 Te 6.503811 10.367659 5.040209 11.726716 7.581024 27 Te 6.512853 9.578663 5.044092 10.805902 5.873337 28 H 3.836451 2.169108 7.332211 3.424178 8.430975 29 Te 6.543865 12.166359 5.054763 12.916908 5.881833 30 Te 6.546451 11.762243 5.042136 12.853003 7.581504 31 H 10.053721 4.431633 13.603231 3.254872 13.943996 32 Cd 4.531844 6.607134 5.061641 7.828919 5.988231 33 Cd 4.525605 7.712542 5.060973 9.057958 7.651482 34 Cd 4.578677 9.099040 5.075560 10.147287 7.669087 35 Cd 4.576477 9.612556 5.090017 10.228270 6.012379 36 Cd 6.375846 9.280281 5.206761 10.263876 4.562645 37 Cd 6.376628 11.661704 5.185936 12.234891 4.544686 38 Te 5.907312 6.842688 6.612313 7.708410 6.233720 39 Te 5.934009 10.181326 6.614218 10.486208 6.227518 40 Cd 6.390817 10.840973 5.191419 12.103966 8.048375 41 Te 5.928086 9.078997 6.597967 10.295603 9.398185 6 7 8 9 10 6 C 0.000000 7 Cd 11.285523 0.000000 8 C 1.410879 10.408453 0.000000 9 Cd 11.794019 4.909657 10.530990 0.000000 10 C 2.454188 9.063017 1.422835 9.363419 0.000000 11 Te 6.298855 6.876104 5.190575 6.859896 4.464208 12 C 2.826143 8.659545 2.454700 9.645046 1.420675 13 Te 7.049059 4.676301 6.373911 6.847166 4.975091 14 S 4.103417 8.182591 2.783926 7.769048 1.804466 15 Te 7.959455 6.820541 6.671799 4.593013 5.614303 16 C 2.512355 12.087598 3.801768 13.409298 4.302414 17 Te 10.806038 5.880340 9.985543 7.591531 9.157954 18 O 3.670457 12.124627 4.855434 13.845807 5.106660 19 Te 11.336294 7.588093 10.131123 5.881407 9.464505 20 O 2.757188 13.270432 4.168000 14.345206 5.036419 21 Cd 8.568876 7.720428 7.304375 6.024213 6.751008 22 H 3.402247 9.660910 3.897895 11.403558 3.433960 23 Cd 7.846654 6.020852 7.097452 7.703781 6.305645 24 H 1.083996 12.330102 2.176823 12.703697 3.442127 25 H 2.172200 10.876411 1.084874 10.542092 2.170075 26 Te 12.201114 2.861123 11.407404 5.889790 9.987659 27 Te 11.322322 2.867000 10.718134 7.592272 9.473097 28 H 3.910762 7.673084 3.438376 8.919161 2.175840 29 Te 12.399326 7.593211 11.021561 2.861858 10.112560 30 Te 12.786200 5.867867 11.599006 2.864262 10.353663 31 H 3.739083 13.995072 5.149725 15.246579 5.978945 32 Cd 8.381958 3.991860 7.860505 7.656355 6.638970 33 Cd 9.531175 4.014776 8.771949 5.985192 7.354322 34 Cd 10.095487 6.003176 8.962054 3.985972 7.729057 35 Cd 9.605618 7.687780 8.208122 3.984999 7.406442 36 Cd 10.562960 4.566878 9.947257 8.068343 8.928077 37 Cd 11.576681 8.042844 10.220994 4.537114 9.514346 38 Te 8.142535 6.226864 7.807418 9.415320 6.958809 39 Te 9.591034 9.422328 8.213803 6.209429 7.808120 40 Cd 12.351296 4.551682 11.373097 4.559308 9.995940 41 Te 10.611431 6.225307 9.761131 6.212953 8.442977 11 12 13 14 15 11 Te 0.000000 12 C 5.038778 0.000000 13 Te 5.176593 4.249718 0.000000 14 S 3.507665 2.824993 4.685657 0.000000 15 Te 5.192946 6.153959 5.137546 3.975272 0.000000 16 C 8.056837 3.777953 7.649535 6.106484 9.762534 17 Te 5.165199 9.185385 7.387191 8.442027 8.855226 18 O 8.723820 4.279038 7.685689 6.888225 10.360961 19 Te 5.164615 10.100485 8.870695 8.082202 7.372788 20 O 8.712377 4.835448 8.889466 6.791653 10.574477 21 Cd 2.875001 7.593548 7.322759 5.338527 5.423027 22 H 6.820281 2.172282 5.158441 4.996387 8.130852 23 Cd 2.876353 6.307845 5.399358 5.867112 7.314482 24 H 7.061045 3.909227 8.131269 4.959314 8.801276 25 H 5.229016 3.433543 7.071873 2.893157 6.614678 26 Te 8.898566 9.406641 5.196536 9.213596 7.354955 27 Te 7.411222 8.808858 5.219241 9.059307 8.858826 28 H 4.883414 1.085484 3.180293 2.974363 5.701723 29 Te 7.426661 10.758577 8.897621 8.338651 5.189377 30 Te 8.928632 10.467892 7.418802 8.879168 5.190758 31 H 9.597837 5.672933 9.606115 7.749590 11.507772 32 Cd 5.433990 5.880637 2.867314 6.506289 7.274030 33 Cd 7.315175 6.749261 2.871745 6.718780 5.359796 34 Cd 7.355505 7.841803 5.424874 6.372652 2.863744 35 Cd 5.455364 8.223689 7.306256 5.602462 2.860661 36 Cd 6.008879 8.513117 6.017464 8.537627 9.067446 37 Cd 6.001227 10.303787 9.067316 7.830941 5.981973 38 Te 5.201352 6.371208 5.171332 7.123576 8.896749 39 Te 5.204779 8.893544 8.902810 6.158567 5.189401 40 Cd 9.117698 9.715666 6.024758 8.892308 5.979817 41 Te 8.945482 8.090573 5.199457 7.597671 5.169742 16 17 18 19 20 16 C 0.000000 17 Te 11.905970 0.000000 18 O 1.244917 12.217234 0.000000 19 Te 13.210773 4.688911 13.875939 0.000000 20 O 1.389465 12.700078 2.299413 13.794114 0.000000 21 Cd 10.628393 5.570177 11.411131 2.980942 11.132946 22 H 2.645377 10.301749 2.536001 11.902024 4.011096 23 Cd 8.938153 2.983968 9.302127 5.575719 9.732425 24 H 2.715752 11.587314 3.959621 11.990649 2.383259 25 H 4.680159 10.213468 5.806451 9.897336 4.807187 26 Te 12.763027 8.716271 12.655444 10.064408 14.043842 27 Te 11.669670 5.368392 11.516335 8.718304 12.872004 28 H 4.643101 8.687234 4.938803 9.776990 5.801992 29 Te 14.384258 8.731423 15.030239 5.383462 15.110352 30 Te 14.201969 10.063046 14.525192 8.730385 15.226014 31 H 1.966212 13.412125 2.391880 14.680292 0.983978 32 Cd 8.710389 5.546587 8.612927 8.465792 9.914539 33 Cd 10.128905 8.802125 10.089697 9.821051 11.391171 34 Cd 11.484978 9.844876 11.839478 8.822285 12.486456 35 Cd 11.708673 8.493779 12.449964 5.568165 12.347069 36 Cd 11.137451 2.877229 11.166791 7.108503 12.147123 37 Cd 13.668399 7.100393 14.409025 2.880079 14.251729 38 Te 8.404315 4.591431 8.384058 8.298568 9.384055 39 Te 11.919085 8.297258 12.828675 4.585886 12.299249 40 Cd 13.297718 9.938485 13.382763 9.943429 14.482031 41 Te 11.418225 11.094172 11.485776 11.096072 12.584104 21 22 23 24 25 21 Cd 0.000000 22 H 9.548204 0.000000 23 Cd 4.726656 7.433698 0.000000 24 H 9.183727 4.282249 8.646213 0.000000 25 H 6.981530 4.981184 7.425511 2.518154 0.000000 26 Te 9.875252 10.178799 8.469352 13.279471 11.957636 27 Te 8.857223 9.291844 5.545912 12.339098 11.350668 28 H 7.452198 2.513001 5.928461 4.994159 4.331700 29 Te 5.579149 12.763708 8.867808 13.154519 10.747177 30 Te 8.518421 12.053332 9.876306 13.730372 11.695303 31 H 12.058037 4.570171 10.463506 3.330333 5.784816 32 Cd 7.612164 6.352299 4.075171 9.405066 8.578498 33 Cd 8.753283 7.600575 7.566115 10.601929 9.358776 34 Cd 7.615905 9.446429 8.774823 11.029012 9.107890 35 Cd 4.113394 10.331593 7.634551 10.309987 7.864861 36 Cd 7.383041 9.167010 3.448578 11.464857 10.457580 37 Cd 3.459028 12.330376 7.375579 12.232555 9.853049 38 Te 7.513717 6.654338 2.877779 8.993307 8.469424 39 Te 2.887533 11.031007 7.518751 10.085975 7.619136 40 Cd 9.555003 10.881292 9.534082 13.382615 11.731163 41 Te 9.886245 9.126109 9.868119 11.605484 10.177684 26 27 28 29 30 26 Te 0.000000 27 Te 4.683835 0.000000 28 H 8.338553 7.871777 0.000000 29 Te 8.734134 10.071143 10.266226 0.000000 30 Te 5.370865 8.715152 9.661359 4.703599 0.000000 31 H 14.720941 13.462985 6.586751 16.067480 16.093173 32 Cd 5.503830 2.977755 4.980536 9.841862 8.799703 33 Cd 2.982373 5.560529 5.702106 8.468057 5.549898 34 Cd 5.536524 8.477897 7.106493 5.559181 2.992869 35 Cd 8.816180 9.858215 7.904039 2.993103 5.558440 36 Cd 7.101726 2.877323 7.814752 9.959205 9.946269 37 Cd 9.929458 9.928597 9.973962 2.874284 7.102672 38 Te 8.255406 4.573104 5.865712 11.125107 11.104514 39 Te 11.100587 11.113215 8.847305 4.585253 8.299624 40 Cd 2.878231 7.102810 8.746738 7.114007 2.873799 41 Te 4.567247 8.287527 7.209565 8.292185 4.589928 31 32 33 34 35 31 H 0.000000 32 Cd 10.528335 0.000000 33 Cd 12.092349 4.638421 0.000000 34 Cd 13.348205 7.565507 4.059250 0.000000 35 Cd 13.318254 8.748825 7.554021 4.665026 0.000000 36 Cd 12.759913 3.461790 7.344180 9.530484 9.546438 37 Cd 15.202769 9.500468 9.484851 7.335919 3.461406 38 Te 9.923625 2.895400 7.444123 9.864290 9.889662 39 Te 13.271666 9.867020 9.835739 7.474932 2.899407 40 Cd 15.251840 7.315965 3.460261 3.444332 7.339781 41 Te 13.319670 7.445174 2.884637 2.881777 7.456873 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.997114 0.000000 38 Te 2.993037 10.027764 0.000000 39 Te 10.040079 2.994221 10.194175 0.000000 40 Cd 9.001552 8.986468 10.007391 10.020004 0.000000 41 Te 10.021962 10.002621 10.148261 10.157383 2.988278 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.468159 -0.048990 1.879165 2 6 0 -4.524262 0.679003 6.041182 3 52 0 0.672584 0.076107 -1.773920 4 6 0 -4.925046 -0.211298 7.054024 5 48 0 -0.359460 -2.435386 -2.742367 6 6 0 -4.189576 -1.378261 7.306928 7 48 0 -0.666389 2.456267 -2.705393 8 6 0 -3.019604 -1.647645 6.565863 9 48 0 3.536525 0.248275 -1.454387 10 6 0 -2.596417 -0.744699 5.550943 11 52 0 -1.800824 -2.748883 1.642051 12 6 0 -3.398565 0.387841 5.247252 13 52 0 -2.118451 2.417036 1.739578 14 16 0 -1.073004 -1.101481 4.652045 15 52 0 2.313052 0.128007 2.971042 16 6 0 -6.179527 0.078729 7.785681 17 52 0 -3.133938 -2.842562 -3.347268 18 8 0 -6.911883 1.066957 7.593645 19 52 0 0.886954 -4.952393 -2.178111 20 8 0 -6.489706 -0.879291 8.743074 21 48 0 0.361278 -4.394604 0.702609 22 1 0 -5.199105 1.484610 5.770665 23 48 0 -3.684062 -2.251975 -0.474528 24 1 0 -4.486704 -2.016582 8.131130 25 1 0 -2.380537 -2.482932 6.832024 26 52 0 0.235160 5.090000 -2.044569 27 52 0 -3.470308 2.515078 -3.300595 28 1 0 -3.124465 1.040094 4.424021 29 52 0 5.174440 -2.004439 -0.796552 30 52 0 4.863031 2.688658 -0.755168 31 1 0 -7.330291 -0.653326 9.201953 32 48 0 -3.887661 1.817923 -0.435841 33 48 0 -0.199313 4.340061 0.809091 34 48 0 3.304647 2.543939 1.795864 35 48 0 3.615853 -2.110529 1.756528 36 48 0 -4.327900 -0.229340 -3.192451 37 48 0 3.397466 -4.258463 -0.949026 38 52 0 -5.822199 -0.330007 -0.601080 39 52 0 2.920658 -4.919881 1.932040 40 48 0 2.820808 4.708810 -0.839028 41 52 0 2.253021 5.214839 2.050843 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0101669 0.0098583 0.0079557 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3915.6276751447 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15885 LenP2D= 42255. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7627 S= 0.5063 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) = -1160.84519926 A.U. after 15 cycles Convg = 0.7669D-08 -V/T = 2.1821 = 0.0000 = 0.0000 = 0.5000 = 0.7621 S= 0.5060 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7621, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15885 LenP2D= 42255. 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 -0.000913715 -0.001454652 -0.001504814 2 6 0.010229906 0.008488294 0.016231507 3 52 0.000285795 0.000049803 -0.001116625 4 6 0.002329171 0.004242660 -0.002938862 5 48 0.000304781 0.000183837 0.000249109 6 6 -0.001828759 -0.016362860 0.006019870 7 48 -0.000019027 0.000303161 0.000365123 8 6 -0.008673325 0.000370077 -0.009977803 9 48 -0.000379424 -0.000016010 0.000821693 10 6 0.006704976 0.002409744 0.001598125 11 52 -0.001629398 -0.000010075 -0.000381877 12 6 -0.005651013 -0.000699412 -0.008695931 13 52 0.000749551 -0.001236038 -0.000441697 14 16 -0.000126373 0.000485111 -0.000593026 15 52 0.000504729 0.001079693 -0.001697841 16 6 -0.003172662 0.002882521 -0.003758740 17 52 0.000489198 0.000639057 -0.001601686 18 8 0.000801171 -0.000566392 -0.000258989 19 52 0.000518318 -0.001235417 -0.000951325 20 8 0.000385613 -0.000449283 0.000121956 21 48 0.000482558 0.000361861 0.001193945 22 1 -0.006942048 -0.002193266 -0.000952234 23 48 0.001332335 -0.000611742 0.001564312 24 1 0.003733926 0.000405617 0.001499582 25 1 0.003907124 0.001349785 0.001239058 26 52 -0.001199796 -0.000100300 -0.000925876 27 52 0.000373448 0.000649159 -0.001347590 28 1 -0.001079937 -0.000118914 -0.000448459 29 52 0.000637542 -0.001295227 -0.001233003 30 52 -0.001319786 -0.000464311 -0.001339029 31 1 -0.000362528 0.000048320 0.000627090 32 48 -0.000793117 0.000686953 0.001290302 33 48 0.000315058 0.001581419 0.000991993 34 48 0.001257773 -0.001260478 0.002037280 35 48 -0.000334575 0.000345264 0.001717196 36 48 -0.000573076 -0.000413489 0.000707959 37 48 -0.000287785 0.000424830 0.000209339 38 52 -0.000327209 -0.000348376 0.000451515 39 52 -0.000578759 0.001287661 0.000532846 40 48 0.000711844 0.000372952 0.000643061 41 52 0.000137495 0.000188465 0.000052545 ------------------------------------------------------------------- Cartesian Forces: Max 0.016362860 RMS 0.003256788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010530365 RMS 0.001214071 Search for a local minimum. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 20 19 DE= 1.25D-03 DEPred=-2.88D-03 R=-4.34D-01 Trust test=-4.34D-01 RLast= 7.08D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.61225. Iteration 1 RMS(Cart)= 0.02653415 RMS(Int)= 0.00076495 Iteration 2 RMS(Cart)= 0.00105682 RMS(Int)= 0.00024135 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00024135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.23594 0.00064 -0.02925 0.00000 -0.02902 7.20693 R2 5.70736 -0.00113 -0.00435 0.00000 -0.00443 5.70293 R3 5.61355 -0.00114 -0.00814 0.00000 -0.00830 5.60525 R4 5.72011 0.00018 0.00774 0.00000 0.00774 5.72785 R5 5.65614 -0.00139 0.00664 0.00000 0.00655 5.66270 R6 2.65848 0.00767 0.01638 0.00000 0.01618 2.67467 R7 2.66062 -0.00767 -0.01173 0.00000 -0.01175 2.64887 R8 2.05067 0.00076 0.00190 0.00000 0.00190 2.05258 R9 5.44772 0.00118 0.00715 0.00000 0.00730 5.45503 R10 5.45265 0.00106 0.01443 0.00000 0.01460 5.46726 R11 5.45536 0.00129 0.01182 0.00000 0.01195 5.46731 R12 2.65012 0.01053 0.02395 0.00000 0.02378 2.67390 R13 2.79856 0.00371 0.00560 0.00000 0.00560 2.80415 R14 5.42105 0.00051 0.00353 0.00000 0.00356 5.42462 R15 5.41375 0.00061 0.00388 0.00000 0.00389 5.41764 R16 2.66618 -0.00881 -0.01745 0.00000 -0.01743 2.64874 R17 2.04846 0.00040 0.00206 0.00000 0.00206 2.05052 R18 5.40674 0.00046 -0.00028 0.00000 -0.00026 5.40647 R19 5.41784 0.00040 0.00238 0.00000 0.00239 5.42023 R20 2.68877 -0.00042 -0.00014 0.00000 0.00005 2.68882 R21 2.05012 0.00055 0.00067 0.00000 0.00067 2.05079 R22 5.40813 0.00066 0.00631 0.00000 0.00631 5.41444 R23 5.41267 0.00049 0.00451 0.00000 0.00451 5.41718 R24 2.68469 0.00100 -0.00124 0.00000 -0.00107 2.68362 R25 3.40995 -0.00036 -0.00107 0.00000 -0.00107 3.40887 R26 5.43297 -0.00006 0.00059 0.00000 0.00057 5.43354 R27 5.43552 -0.00003 -0.00345 0.00000 -0.00347 5.43205 R28 2.05127 0.00011 0.00092 0.00000 0.00092 2.05218 R29 5.41844 0.00016 0.00133 0.00000 0.00132 5.41975 R30 5.42681 0.00017 0.00131 0.00000 0.00133 5.42814 R31 5.41169 -0.00009 -0.00384 0.00000 -0.00387 5.40782 R32 5.40586 -0.00005 -0.00100 0.00000 -0.00104 5.40483 R33 2.35255 -0.00082 -0.00096 0.00000 -0.00096 2.35159 R34 2.62571 -0.00033 -0.00034 0.00000 -0.00034 2.62537 R35 5.63888 -0.00111 0.00785 0.00000 0.00783 5.64671 R36 5.43717 0.00005 -0.01727 0.00000 -0.01738 5.41979 R37 5.63316 -0.00118 0.00434 0.00000 0.00429 5.63745 R38 5.44256 -0.00001 -0.01534 0.00000 -0.01529 5.42727 R39 1.85945 -0.00051 0.00041 0.00000 0.00041 1.85986 R40 5.45665 -0.00077 -0.01181 0.00000 -0.01189 5.44476 R41 7.70096 0.00084 -0.02632 0.00000 -0.02599 7.67497 R42 5.43821 -0.00027 -0.00905 0.00000 -0.00919 5.42902 R43 5.63587 -0.00068 0.00784 0.00000 0.00782 5.64369 R44 5.43907 -0.00015 -0.01390 0.00000 -0.01400 5.42506 R45 5.62714 -0.00087 0.00356 0.00000 0.00352 5.63066 R46 5.43735 -0.00021 -0.01334 0.00000 -0.01346 5.42389 R47 5.65614 -0.00130 0.00118 0.00000 0.00111 5.65726 R48 5.43161 -0.00009 -0.01412 0.00000 -0.01408 5.41753 R49 5.65570 -0.00092 0.00556 0.00000 0.00550 5.66121 R50 5.43069 0.00002 -0.01535 0.00000 -0.01546 5.41523 R51 5.47151 -0.00038 -0.01684 0.00000 -0.01698 5.45453 R52 7.67087 0.00103 -0.02763 0.00000 -0.02727 7.64361 R53 5.45117 -0.00020 -0.01422 0.00000 -0.01440 5.43678 R54 5.44577 0.00010 -0.01034 0.00000 -0.01049 5.43528 R55 5.47909 -0.00062 -0.01524 0.00000 -0.01530 5.46379 A1 1.65666 -0.00019 0.00764 0.00000 0.00766 1.66432 A2 1.66449 -0.00015 0.00116 0.00000 0.00119 1.66568 A3 2.80791 -0.00016 0.00504 0.00000 0.00514 2.81305 A4 1.64013 -0.00003 -0.00248 0.00000 -0.00249 1.63764 A5 2.08666 -0.00009 0.00205 0.00000 0.00205 2.08871 A6 1.23758 0.00003 0.00334 0.00000 0.00338 1.24097 A7 2.08463 0.00010 -0.00108 0.00000 -0.00103 2.08360 A8 1.79331 0.00027 -0.00261 0.00000 -0.00257 1.79074 A9 2.07633 0.00009 -0.00283 0.00000 -0.00288 2.07345 A10 1.44250 0.00008 -0.00686 0.00000 -0.00693 1.43557 A11 2.09773 -0.00142 -0.00243 0.00000 -0.00094 2.09679 A12 2.06249 0.00244 0.00996 0.00000 0.01208 2.07458 A13 2.10617 -0.00012 0.00233 0.00000 0.00448 2.11065 A14 1.75726 0.00009 -0.01554 0.00000 -0.01565 1.74161 A15 1.76877 0.00007 -0.01234 0.00000 -0.01246 1.75632 A16 1.76389 0.00008 -0.01828 0.00000 -0.01841 1.74549 A17 2.03093 -0.00007 0.00920 0.00000 0.00944 2.04037 A18 2.03119 0.00002 0.00715 0.00000 0.00750 2.03868 A19 2.03409 -0.00010 0.01097 0.00000 0.01126 2.04535 A20 2.10255 -0.00159 -0.00514 0.00000 -0.00560 2.09695 A21 2.06358 -0.00011 0.00347 0.00000 0.00390 2.06748 A22 2.11544 0.00178 0.00265 0.00000 0.00307 2.11852 A23 2.14210 0.00000 0.00529 0.00000 0.00543 2.14753 A24 2.14540 -0.00008 0.00755 0.00000 0.00773 2.15313 A25 1.91517 0.00008 -0.00362 0.00000 -0.00373 1.91145 A26 2.09330 -0.00093 -0.00048 0.00000 -0.00055 2.09275 A27 2.07530 0.00232 0.00625 0.00000 0.00673 2.08203 A28 2.11091 -0.00118 -0.00352 0.00000 -0.00303 2.10788 A29 2.13951 0.00004 0.00422 0.00000 0.00442 2.14393 A30 2.13859 0.00000 0.00371 0.00000 0.00387 2.14246 A31 1.91478 -0.00004 0.00235 0.00000 0.00221 1.91698 A32 2.09455 0.00103 0.00193 0.00000 0.00264 2.09719 A33 2.10207 -0.00052 0.00022 0.00000 0.00092 2.10299 A34 2.08106 -0.00023 0.00097 0.00000 0.00167 2.08273 A35 2.14872 -0.00015 0.00839 0.00000 0.00870 2.15741 A36 2.13801 -0.00004 0.00607 0.00000 0.00638 2.14438 A37 1.92782 0.00011 0.00046 0.00000 0.00052 1.92834 A38 2.08340 0.00179 0.00463 0.00000 0.00493 2.08833 A39 2.07254 -0.00072 -0.00009 0.00000 -0.00004 2.07251 A40 2.12682 -0.00103 -0.00455 0.00000 -0.00450 2.12232 A41 1.77781 0.00018 0.00086 0.00000 0.00094 1.77874 A42 1.76424 0.00037 -0.00264 0.00000 -0.00260 1.76163 A43 1.92924 -0.00094 0.01694 0.00000 0.01694 1.94618 A44 2.08950 0.00144 0.00451 0.00000 0.00449 2.09399 A45 2.10051 -0.00115 -0.00189 0.00000 -0.00182 2.09870 A46 2.09274 -0.00026 -0.00236 0.00000 -0.00229 2.09045 A47 1.77724 0.00026 -0.00072 0.00000 -0.00064 1.77660 A48 1.77202 0.00017 0.00243 0.00000 0.00252 1.77453 A49 1.88224 -0.00079 0.02192 0.00000 0.02193 1.90418 A50 2.16071 0.00058 0.00983 0.00000 0.00983 2.17054 A51 1.79459 0.00017 0.00596 0.00000 0.00609 1.80069 A52 1.79469 0.00014 0.00658 0.00000 0.00675 1.80144 A53 1.90524 -0.00115 0.02602 0.00000 0.02613 1.93137 A54 2.18655 0.00119 0.00501 0.00000 0.00501 2.19156 A55 1.97631 -0.00114 -0.00693 0.00000 -0.00693 1.96938 A56 2.12033 -0.00005 0.00192 0.00000 0.00192 2.12225 A57 1.51798 -0.00040 -0.00274 0.00000 -0.00272 1.51526 A58 1.83494 -0.00048 -0.01955 0.00000 -0.01939 1.81555 A59 1.25764 0.00014 0.01024 0.00000 0.01043 1.26807 A60 1.51999 -0.00059 -0.00275 0.00000 -0.00277 1.51722 A61 1.82514 -0.00039 -0.01813 0.00000 -0.01792 1.80722 A62 1.26215 0.00014 0.01324 0.00000 0.01361 1.27575 A63 1.93232 -0.00096 -0.01098 0.00000 -0.01098 1.92134 A64 2.15977 0.00096 -0.01322 0.00000 -0.01322 2.14654 A65 2.25438 -0.00049 0.02693 0.00000 0.02719 2.28157 A66 1.79375 -0.00048 -0.01896 0.00000 -0.01914 1.77461 A67 2.15739 0.00075 -0.01426 0.00000 -0.01436 2.14303 A68 1.77038 -0.00034 0.00354 0.00000 0.00351 1.77388 A69 2.25776 -0.00030 0.02820 0.00000 0.02851 2.28626 A70 1.78853 0.00009 0.00374 0.00000 0.00386 1.79239 A71 1.79961 -0.00048 -0.01718 0.00000 -0.01729 1.78232 A72 1.51439 -0.00047 -0.00397 0.00000 -0.00399 1.51040 A73 1.83164 -0.00046 -0.01818 0.00000 -0.01803 1.81361 A74 1.26274 0.00008 0.00761 0.00000 0.00788 1.27062 A75 1.50329 -0.00038 -0.00411 0.00000 -0.00410 1.49919 A76 1.83809 -0.00043 -0.01862 0.00000 -0.01848 1.81961 A77 1.26480 0.00004 0.00601 0.00000 0.00623 1.27103 A78 1.49667 -0.00056 -0.00713 0.00000 -0.00716 1.48951 A79 1.82478 -0.00035 -0.01910 0.00000 -0.01898 1.80580 A80 1.26141 0.00019 0.01221 0.00000 0.01252 1.27393 A81 1.49646 -0.00044 -0.00842 0.00000 -0.00844 1.48802 A82 1.83661 -0.00044 -0.01982 0.00000 -0.01972 1.81688 A83 1.25438 0.00024 0.00930 0.00000 0.00950 1.26388 A84 1.75692 -0.00024 0.00057 0.00000 0.00050 1.75742 A85 2.20745 0.00064 -0.01599 0.00000 -0.01609 2.19136 A86 2.22757 -0.00021 0.02727 0.00000 0.02755 2.25512 A87 1.79024 0.00015 0.01063 0.00000 0.01074 1.80098 A88 1.78485 -0.00040 -0.01305 0.00000 -0.01317 1.77168 A89 2.18434 0.00070 -0.01703 0.00000 -0.01710 2.16725 A90 1.77399 -0.00031 0.00355 0.00000 0.00350 1.77749 A91 2.25457 -0.00037 0.02997 0.00000 0.03027 2.28484 A92 1.79068 0.00015 0.00867 0.00000 0.00876 1.79944 A93 1.78420 -0.00029 -0.01444 0.00000 -0.01461 1.76959 A94 2.17836 0.00095 -0.02075 0.00000 -0.02086 2.15750 A95 1.74584 -0.00025 -0.00007 0.00000 -0.00015 1.74569 A96 2.23855 -0.00043 0.02903 0.00000 0.02941 2.26796 A97 1.79350 0.00005 0.00623 0.00000 0.00639 1.79989 A98 1.79324 -0.00045 -0.01423 0.00000 -0.01436 1.77889 A99 2.17920 0.00117 -0.02068 0.00000 -0.02074 2.15845 A100 2.24378 -0.00059 0.02723 0.00000 0.02762 2.27140 A101 1.78322 -0.00054 -0.01657 0.00000 -0.01670 1.76653 A102 2.40474 0.00096 0.04514 0.00000 0.04516 2.44990 A103 2.41959 0.00086 0.04442 0.00000 0.04450 2.46409 A104 1.58128 0.00064 0.00542 0.00000 0.00578 1.58707 A105 2.40941 0.00097 0.04605 0.00000 0.04610 2.45551 D1 0.00382 -0.00004 0.00016 0.00000 0.00014 0.00396 D2 2.09677 -0.00006 0.00111 0.00000 0.00109 2.09786 D3 -2.08779 -0.00012 0.00292 0.00000 0.00291 -2.08488 D4 -2.09680 0.00010 -0.00338 0.00000 -0.00338 -2.10018 D5 -0.00385 0.00008 -0.00242 0.00000 -0.00242 -0.00627 D6 2.09478 0.00002 -0.00061 0.00000 -0.00061 2.09417 D7 0.72044 -0.00022 0.03158 0.00000 0.03155 0.75199 D8 2.81338 -0.00024 0.03254 0.00000 0.03251 2.84589 D9 -1.37117 -0.00030 0.03435 0.00000 0.03432 -1.33685 D10 2.09879 0.00004 -0.00030 0.00000 -0.00026 2.09854 D11 -2.09145 0.00001 0.00066 0.00000 0.00070 -2.09075 D12 0.00718 -0.00004 0.00247 0.00000 0.00252 0.00970 D13 0.99035 -0.00044 0.00784 0.00000 0.00785 0.99820 D14 -0.99898 0.00040 -0.00966 0.00000 -0.00969 -1.00868 D15 2.71856 -0.00074 0.01411 0.00000 0.01414 2.73270 D16 0.72922 0.00009 -0.00340 0.00000 -0.00341 0.72582 D17 -1.92158 -0.00038 0.01221 0.00000 0.01230 -1.90928 D18 2.37227 0.00046 -0.00530 0.00000 -0.00525 2.36702 D19 -0.70922 -0.00031 0.00646 0.00000 0.00646 -0.70276 D20 -2.69856 0.00053 -0.01105 0.00000 -0.01109 -2.70964 D21 0.96816 -0.00040 0.01379 0.00000 0.01382 0.98198 D22 -0.97332 0.00031 -0.01014 0.00000 -0.01015 -0.98347 D23 -0.75555 -0.00006 0.00380 0.00000 0.00381 -0.75174 D24 -2.69703 0.00064 -0.02012 0.00000 -0.02016 -2.71718 D25 -2.06621 -0.00024 0.00116 0.00000 0.00110 -2.06511 D26 2.27549 0.00047 -0.02277 0.00000 -0.02287 2.25263 D27 2.67087 -0.00050 0.01112 0.00000 0.01115 2.68202 D28 0.72939 0.00021 -0.01281 0.00000 -0.01282 0.71657 D29 -2.36796 0.00008 -0.02645 0.00000 -0.02642 -2.39439 D30 -1.60301 -0.00011 0.00637 0.00000 0.00639 -1.59661 D31 0.44227 -0.00027 0.00950 0.00000 0.00952 0.45179 D32 2.50399 -0.00017 0.00543 0.00000 0.00537 2.50936 D33 0.98523 -0.00048 0.01457 0.00000 0.01459 0.99983 D34 -0.99390 0.00066 -0.01838 0.00000 -0.01841 -1.01231 D35 2.69438 -0.00071 0.02182 0.00000 0.02187 2.71624 D36 0.71524 0.00043 -0.01112 0.00000 -0.01114 0.70411 D37 -0.73171 -0.00030 0.01505 0.00000 0.01506 -0.71665 D38 -2.71084 0.00083 -0.01789 0.00000 -0.01794 -2.72878 D39 -2.48646 -0.00065 0.02159 0.00000 0.02162 -2.46484 D40 1.81759 0.00048 -0.01135 0.00000 -0.01138 1.80621 D41 0.02925 -0.00098 -0.02642 0.00000 -0.02639 0.00286 D42 -3.05211 -0.00235 -0.06362 0.00000 -0.06364 -3.11575 D43 2.97636 0.00415 0.11679 0.00000 0.11665 3.09301 D44 -0.10501 0.00279 0.07958 0.00000 0.07940 -0.02560 D45 -0.10074 0.00306 0.07695 0.00000 0.07702 -0.02372 D46 3.07269 0.00223 0.05547 0.00000 0.05562 3.12831 D47 -3.04293 -0.00249 -0.06971 0.00000 -0.06986 -3.11279 D48 0.13050 -0.00331 -0.09119 0.00000 -0.09126 0.03924 D49 1.33658 -0.00004 0.01269 0.00000 0.01266 1.34924 D50 -1.34117 -0.00004 -0.01319 0.00000 -0.01315 -1.35432 D51 -0.55666 -0.00015 0.03309 0.00000 0.03311 -0.52355 D52 3.04878 -0.00015 0.00721 0.00000 0.00730 3.05608 D53 -3.05899 0.00012 -0.01528 0.00000 -0.01539 -3.07438 D54 0.54644 0.00012 -0.04115 0.00000 -0.04119 0.50525 D55 1.32337 -0.00003 0.01588 0.00000 0.01586 1.33923 D56 -1.32842 0.00000 -0.01252 0.00000 -0.01249 -1.34091 D57 -3.07336 0.00009 -0.00637 0.00000 -0.00644 -3.07980 D58 0.55804 0.00013 -0.03476 0.00000 -0.03479 0.52325 D59 -0.57210 -0.00013 0.04084 0.00000 0.04085 -0.53125 D60 3.05930 -0.00010 0.01244 0.00000 0.01250 3.07180 D61 1.35086 -0.00003 0.02286 0.00000 0.02278 1.37364 D62 -1.36370 0.00016 -0.02708 0.00000 -0.02705 -1.39075 D63 -0.53284 -0.00019 0.04921 0.00000 0.04920 -0.48364 D64 3.03579 0.00000 -0.00073 0.00000 -0.00062 3.03516 D65 -3.03400 0.00007 0.00134 0.00000 0.00124 -3.03276 D66 0.53463 0.00026 -0.04860 0.00000 -0.04858 0.48604 D67 0.02867 -0.00077 -0.01229 0.00000 -0.01239 0.01629 D68 3.07916 0.00174 0.04398 0.00000 0.04385 3.12301 D69 3.10822 0.00057 0.02603 0.00000 0.02599 3.13421 D70 -0.12447 0.00308 0.08230 0.00000 0.08222 -0.04225 D71 -0.01976 0.00083 0.04098 0.00000 0.04094 0.02118 D72 3.12071 0.00062 0.03947 0.00000 0.03944 -3.12304 D73 -3.10066 -0.00043 0.00348 0.00000 0.00352 -3.09714 D74 0.03982 -0.00063 0.00198 0.00000 0.00202 0.04184 D75 -1.07274 0.00014 -0.01212 0.00000 -0.01206 -1.08480 D76 0.15765 0.00024 0.00060 0.00000 0.00089 0.15853 D77 1.65847 0.00010 0.01288 0.00000 0.01301 1.67148 D78 2.88885 0.00020 0.02559 0.00000 0.02596 2.91481 D79 1.07756 -0.00005 0.01329 0.00000 0.01330 1.09086 D80 -0.15958 -0.00008 -0.00219 0.00000 -0.00258 -0.16216 D81 -1.65272 -0.00004 -0.01117 0.00000 -0.01121 -1.66393 D82 -2.88986 -0.00006 -0.02666 0.00000 -0.02709 -2.91695 D83 -0.01444 0.00050 0.00004 0.00000 0.00006 -0.01437 D84 3.01376 0.00329 0.08844 0.00000 0.08855 3.10231 D85 -3.06303 -0.00225 -0.05740 0.00000 -0.05754 -3.12057 D86 -0.03484 0.00054 0.03100 0.00000 0.03095 -0.00389 D87 -1.05032 0.00015 -0.00967 0.00000 -0.00962 -1.05994 D88 0.18481 0.00017 -0.00018 0.00000 0.00014 0.18496 D89 1.65638 0.00013 0.01578 0.00000 0.01586 1.67223 D90 2.89151 0.00014 0.02527 0.00000 0.02562 2.91714 D91 1.07201 -0.00021 0.00998 0.00000 0.00993 1.08195 D92 -0.16083 -0.00020 0.00188 0.00000 0.00160 -0.15923 D93 -1.63496 -0.00020 -0.01559 0.00000 -0.01568 -1.65064 D94 -2.86780 -0.00019 -0.02370 0.00000 -0.02402 -2.89182 D95 -0.05666 0.00156 0.05020 0.00000 0.05026 -0.00640 D96 3.11540 0.00010 0.01269 0.00000 0.01281 3.12821 D97 -3.08622 -0.00118 -0.03715 0.00000 -0.03715 -3.12337 D98 0.08584 -0.00264 -0.07466 0.00000 -0.07459 0.01124 D99 -1.09334 0.00012 -0.02444 0.00000 -0.02439 -1.11772 D100 0.13616 0.00021 -0.01053 0.00000 -0.01018 0.12598 D101 1.66620 -0.00007 0.02101 0.00000 0.02108 1.68728 D102 2.89570 0.00002 0.03492 0.00000 0.03528 2.93098 D103 1.09506 -0.00021 0.02315 0.00000 0.02306 1.11813 D104 -0.12492 -0.00040 0.01241 0.00000 0.01217 -0.11275 D105 -1.66724 0.00001 -0.02247 0.00000 -0.02261 -1.68986 D106 -2.88723 -0.00018 -0.03320 0.00000 -0.03350 -2.92073 D107 0.11389 -0.00305 -0.08848 0.00000 -0.08838 0.02550 D108 -3.05940 -0.00224 -0.06710 0.00000 -0.06707 -3.12647 D109 -3.05915 -0.00154 -0.04986 0.00000 -0.04975 -3.10890 D110 0.05075 -0.00073 -0.02848 0.00000 -0.02844 0.02231 D111 2.72405 0.00024 0.00434 0.00000 0.00437 2.72842 D112 -0.38628 -0.00131 -0.03397 0.00000 -0.03401 -0.42029 D113 -1.63370 -0.00033 0.00199 0.00000 0.00203 -1.63167 D114 1.02831 -0.00047 -0.01943 0.00000 -0.01918 1.00914 D115 0.22970 -0.00015 0.00516 0.00000 0.00524 0.23494 D116 2.89171 -0.00029 -0.01626 0.00000 -0.01597 2.87574 D117 1.65011 0.00019 0.00177 0.00000 0.00187 1.65198 D118 -0.33118 -0.00003 0.00133 0.00000 0.00133 -0.32985 D119 -1.03455 0.00038 0.01719 0.00000 0.01693 -1.01763 D120 -0.22228 0.00013 -0.00348 0.00000 -0.00347 -0.22575 D121 -2.20357 -0.00009 -0.00392 0.00000 -0.00401 -2.20758 D122 -2.90694 0.00032 0.01194 0.00000 0.01159 -2.89536 D123 0.37697 0.00004 -0.00259 0.00000 -0.00261 0.37437 D124 -1.62143 -0.00029 -0.00876 0.00000 -0.00884 -1.63028 D125 1.07739 -0.00027 -0.01813 0.00000 -0.01787 1.05952 D126 2.23359 0.00008 0.00684 0.00000 0.00688 2.24047 D127 0.23518 -0.00025 0.00067 0.00000 0.00065 0.23582 D128 2.93400 -0.00023 -0.00869 0.00000 -0.00838 2.92562 D129 1.64289 0.00035 0.00650 0.00000 0.00654 1.64943 D130 -0.35857 0.00003 0.00128 0.00000 0.00123 -0.35734 D131 -1.06647 0.00027 0.01584 0.00000 0.01554 -1.05093 D132 -0.21738 0.00025 -0.00073 0.00000 -0.00070 -0.21808 D133 -2.21883 -0.00007 -0.00595 0.00000 -0.00602 -2.22485 D134 -2.92673 0.00017 0.00861 0.00000 0.00830 -2.91844 D135 -1.63211 -0.00017 -0.00628 0.00000 -0.00630 -1.63842 D136 0.34600 0.00015 -0.00823 0.00000 -0.00822 0.33779 D137 1.03719 -0.00006 -0.02868 0.00000 -0.02828 1.00891 D138 0.26458 -0.00035 0.01389 0.00000 0.01383 0.27840 D139 2.24269 -0.00003 0.01194 0.00000 0.01191 2.25461 D140 2.93388 -0.00023 -0.00851 0.00000 -0.00815 2.92573 D141 1.63069 0.00017 0.00357 0.00000 0.00346 1.63415 D142 -1.02405 0.00016 0.03764 0.00000 0.03727 -0.98677 D143 -0.26594 0.00032 -0.01620 0.00000 -0.01625 -0.28218 D144 -2.92067 0.00032 0.01787 0.00000 0.01757 -2.90310 D145 -3.13600 0.00004 -0.00313 0.00000 -0.00313 -3.13913 D146 0.00452 -0.00015 -0.00456 0.00000 -0.00456 -0.00004 D147 -0.48785 0.00009 -0.00142 0.00000 -0.00151 -0.48936 D148 1.48450 0.00010 -0.00123 0.00000 -0.00130 1.48320 D149 2.29591 -0.00011 -0.00232 0.00000 -0.00230 2.29360 D150 -2.35489 0.00048 0.01985 0.00000 0.01966 -2.33522 D151 -0.38253 0.00050 0.02003 0.00000 0.01987 -0.36266 D152 0.42887 0.00029 0.01895 0.00000 0.01887 0.44774 D153 0.35116 0.00004 -0.03268 0.00000 -0.03261 0.31855 D154 1.77638 -0.00018 -0.02569 0.00000 -0.02541 1.75097 D155 0.47752 -0.00002 -0.00095 0.00000 -0.00097 0.47655 D156 -2.28849 0.00020 0.00407 0.00000 0.00413 -2.28437 D157 2.33278 -0.00024 -0.02101 0.00000 -0.02090 2.31188 D158 -0.43323 -0.00003 -0.01599 0.00000 -0.01580 -0.44903 D159 -0.36099 -0.00025 0.04021 0.00000 0.04011 -0.32088 D160 -1.79338 0.00021 0.03318 0.00000 0.03288 -1.76050 D161 -1.08618 0.00032 0.04394 0.00000 0.04382 -1.04237 D162 1.65108 0.00053 0.02421 0.00000 0.02435 1.67543 D163 -0.02710 0.00000 0.00111 0.00000 0.00113 -0.02597 D164 2.26693 0.00067 -0.01176 0.00000 -0.01182 2.25511 D165 -2.27066 -0.00072 0.01379 0.00000 0.01388 -2.25678 D166 0.02338 -0.00005 0.00091 0.00000 0.00092 0.02430 D167 -0.49146 -0.00008 0.00052 0.00000 0.00040 -0.49106 D168 1.50211 0.00003 0.00310 0.00000 0.00303 1.50514 D169 2.31143 -0.00010 0.00359 0.00000 0.00363 2.31506 D170 -2.35547 0.00026 0.01955 0.00000 0.01933 -2.33615 D171 -0.36190 0.00037 0.02213 0.00000 0.02196 -0.33995 D172 0.44741 0.00024 0.02262 0.00000 0.02256 0.46997 D173 0.34314 0.00003 -0.03397 0.00000 -0.03388 0.30926 D174 1.76724 -0.00029 -0.02965 0.00000 -0.02943 1.73781 D175 0.46641 0.00009 -0.00052 0.00000 -0.00041 0.46600 D176 -1.51666 -0.00008 -0.00163 0.00000 -0.00156 -1.51821 D177 -2.32057 0.00010 -0.00249 0.00000 -0.00254 -2.32311 D178 2.34083 -0.00024 -0.01984 0.00000 -0.01963 2.32120 D179 0.35777 -0.00041 -0.02095 0.00000 -0.02078 0.33698 D180 -0.44614 -0.00022 -0.02180 0.00000 -0.02177 -0.46791 D181 -0.34955 -0.00006 0.03169 0.00000 0.03161 -0.31794 D182 -1.75980 0.00019 0.02771 0.00000 0.02749 -1.73231 D183 -0.45042 -0.00001 0.00918 0.00000 0.00931 -0.44111 D184 2.30758 -0.00015 -0.00510 0.00000 -0.00522 2.30236 D185 -2.31361 0.00020 0.02907 0.00000 0.02912 -2.28449 D186 0.44438 0.00005 0.01479 0.00000 0.01459 0.45898 D187 0.37216 0.00018 -0.03418 0.00000 -0.03408 0.33809 D188 1.77892 -0.00025 -0.03158 0.00000 -0.03129 1.74764 D189 0.45195 0.00002 -0.00550 0.00000 -0.00545 0.44650 D190 -1.50318 -0.00019 0.00026 0.00000 0.00033 -1.50285 D191 -2.31468 0.00003 0.00044 0.00000 0.00044 -2.31424 D192 2.32908 -0.00033 -0.02528 0.00000 -0.02515 2.30393 D193 0.37395 -0.00054 -0.01953 0.00000 -0.01937 0.35458 D194 -0.43756 -0.00032 -0.01934 0.00000 -0.01926 -0.45681 D195 -0.37233 0.00009 0.02791 0.00000 0.02780 -0.34453 D196 -1.77216 0.00033 0.02693 0.00000 0.02669 -1.74547 D197 0.00802 -0.00012 0.00435 0.00000 0.00437 0.01239 D198 2.26613 0.00084 -0.01607 0.00000 -0.01612 2.25000 D199 -2.26828 -0.00083 0.01782 0.00000 0.01790 -2.25038 D200 -0.01017 0.00013 -0.00260 0.00000 -0.00260 -0.01277 D201 1.07529 -0.00016 -0.05633 0.00000 -0.05616 1.01912 D202 -1.66270 -0.00056 -0.02386 0.00000 -0.02404 -1.68674 Item Value Threshold Converged? Maximum Force 0.010530 0.000450 NO RMS Force 0.001214 0.000300 NO Maximum Displacement 0.138773 0.001800 NO RMS Displacement 0.026344 0.001200 NO Predicted change in Energy=-8.412295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.385207 -0.563291 2.279025 2 6 0 0.333839 0.929738 -3.392274 3 52 0 0.635419 0.294329 5.986653 4 6 0 1.065937 0.370777 -4.466925 5 48 0 3.504879 0.445535 6.262748 6 6 0 1.766253 -0.846323 -4.292699 7 48 0 -0.819943 2.793822 6.055642 8 6 0 1.718600 -1.509548 -3.058804 9 48 0 -0.664865 -2.024507 7.128016 10 6 0 0.982155 -0.952983 -1.976018 11 52 0 3.363903 -0.595094 1.795463 12 6 0 0.302303 0.281650 -2.149774 13 52 0 -1.196606 1.835187 1.541908 14 16 0 0.929339 -1.849072 -0.411319 15 52 0 -1.052551 -3.146595 2.767723 16 6 0 1.101318 1.104962 -5.755979 17 52 0 5.046232 2.698713 5.375239 18 8 0 0.553768 2.199587 -5.980781 19 52 0 5.195928 -1.862942 6.436964 20 8 0 1.831375 0.441741 -6.734378 21 48 0 4.252627 -2.562496 3.694640 22 1 0 -0.158269 1.887453 -3.535072 23 48 0 4.078606 2.064183 2.620264 24 1 0 2.308723 -1.271351 -5.130846 25 1 0 2.222049 -2.461660 -2.925582 26 52 0 -3.675885 2.929499 5.953623 27 52 0 0.305175 5.270290 5.145618 28 1 0 -0.248689 0.715240 -1.320475 29 52 0 0.616350 -4.568227 7.440010 30 52 0 -3.514707 -2.317427 7.229418 31 1 0 1.830227 0.963536 -7.568864 32 48 0 0.489145 3.958967 2.476402 33 48 0 -3.463490 1.596075 3.289769 34 48 0 -3.370206 -2.335122 4.237175 35 48 0 0.753603 -4.592096 4.449561 36 48 0 3.072975 4.663426 4.688397 37 48 0 3.340171 -4.036342 6.721246 38 52 0 3.183737 4.630522 1.689273 39 52 0 3.516121 -5.329029 4.019309 40 48 0 -4.509181 0.204164 6.299707 41 52 0 -5.446574 -0.474292 3.530994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.864760 0.000000 3 Te 3.813742 9.405263 0.000000 4 C 6.844247 1.415372 10.462719 0.000000 5 Cd 5.159470 10.173957 2.886675 11.003632 0.000000 6 C 6.721231 2.452951 10.404083 1.414967 10.775397 7 Cd 5.194750 9.698924 2.893147 10.961391 4.925589 8 C 5.582630 2.824691 9.286956 2.438113 9.690432 9 Cd 5.172091 10.972761 2.893173 11.965606 4.923064 10 C 4.314348 2.443508 8.067227 2.822052 8.729104 11 Te 3.017859 6.198307 5.079544 6.740257 4.589054 12 C 4.509441 1.401720 8.143253 2.441366 9.002992 13 Te 2.966171 5.244831 5.048397 6.585565 6.805985 14 S 3.031049 4.118555 6.753858 4.625401 7.512776 15 Te 2.996569 7.515592 5.005068 8.318655 6.774124 16 C 8.237546 2.491350 11.779795 1.483893 12.274434 17 Te 6.477065 10.109659 5.060648 10.868773 2.870584 18 O 8.711274 2.891583 12.118422 2.428708 12.715729 19 Te 6.490037 11.316045 5.065061 11.871862 2.866891 20 O 9.183840 3.694647 12.777976 2.394217 13.104423 21 Cd 4.577960 8.819123 5.147715 9.239601 4.025240 22 H 6.332869 1.086177 9.686652 2.160402 10.559122 23 Cd 4.545466 7.173622 5.130350 7.884925 4.027018 24 H 7.688137 3.430393 11.351215 2.163769 11.584148 25 H 5.836584 3.909567 9.462600 3.425644 9.722285 26 Te 6.495747 10.364494 5.052975 11.731145 7.604539 27 Te 6.500341 9.577934 5.057330 10.815959 5.896130 28 H 3.872062 2.162799 7.372444 3.427396 8.465653 29 Te 6.536720 12.150959 5.075141 12.898488 5.904858 30 Te 6.541614 11.754817 5.058585 12.845745 7.605459 31 H 10.069767 4.436691 13.624516 3.249235 13.942248 32 Cd 4.527757 6.606187 5.076695 7.836938 5.981243 33 Cd 4.527354 7.714494 5.076295 9.065504 7.662931 34 Cd 4.590954 9.087780 5.100952 10.137189 7.687769 35 Cd 4.591101 9.600064 5.123843 10.209377 6.019542 36 Cd 6.351988 9.313460 5.168767 10.308975 4.522801 37 Cd 6.366099 11.661186 5.158490 12.238056 4.508278 38 Te 5.929189 6.902162 6.615434 7.780056 6.207570 39 Te 5.961834 10.209341 6.617480 10.512248 6.195057 40 Cd 6.380432 10.858904 5.154905 12.125596 8.017780 41 Te 5.965318 9.127766 6.603913 10.348606 9.404098 6 7 8 9 10 6 C 0.000000 7 Cd 11.270635 0.000000 8 C 1.401653 10.394051 0.000000 9 Cd 11.735893 4.938657 10.474607 0.000000 10 C 2.448100 9.043985 1.422863 9.313661 0.000000 11 Te 6.299310 6.865743 5.206454 6.834495 4.474917 12 C 2.829771 8.654437 2.457768 9.608910 1.420109 13 Te 7.071893 4.629757 6.391575 6.810623 4.989659 14 S 4.095246 8.150952 2.783413 7.708037 1.803898 15 Te 7.942698 6.793604 6.656397 4.519019 5.608479 16 C 2.528012 12.085440 3.806764 13.375736 4.305513 17 Te 10.807153 5.906268 9.995783 7.615620 9.159290 18 O 3.687453 12.129124 4.863379 13.826373 5.114718 19 Te 11.310254 7.617188 10.118612 5.903605 9.453157 20 O 2.761367 13.272014 4.162942 14.299635 5.030747 21 Cd 8.539606 7.745672 7.289650 6.021564 6.741133 22 H 3.428019 9.656143 3.910125 11.369323 3.435010 23 Cd 7.849017 6.027434 7.112875 7.716070 6.310080 24 H 1.085087 12.306571 2.167566 12.636818 3.437161 25 H 2.164733 10.841410 1.085231 10.469012 2.171431 26 Te 12.200853 2.860983 11.403046 5.915034 9.982496 27 Te 11.341496 2.868262 10.736690 7.621349 9.481832 28 H 3.915685 7.684655 3.441176 8.891367 2.174324 29 Te 12.362495 7.627527 10.990704 2.865198 10.092839 30 Te 12.759775 5.896132 11.570984 2.866651 10.335547 31 H 3.743387 14.000018 5.144827 15.203690 5.972621 32 Cd 8.398961 3.985251 7.877482 7.666239 6.647884 33 Cd 9.529393 4.009113 8.763751 5.972692 7.347787 34 Cd 10.067695 6.009719 8.933579 3.971437 7.710845 35 Cd 9.564694 7.720577 8.173670 3.972239 7.388061 36 Cd 10.617200 4.529855 9.997953 8.040625 8.962701 37 Cd 11.574127 8.025005 10.230522 4.500361 9.524167 38 Te 8.233413 6.202265 7.898818 9.417064 7.032557 39 Te 9.604486 9.430207 8.241311 6.169649 7.843131 40 Cd 12.356523 4.514020 11.371183 4.520159 9.999070 41 Te 10.647697 6.201623 9.789633 6.181138 8.478496 11 12 13 14 15 11 Te 0.000000 12 C 5.070204 0.000000 13 Te 5.173857 4.276531 0.000000 14 S 3.517023 2.820528 4.680652 0.000000 15 Te 5.192351 6.145752 5.132399 3.964563 0.000000 16 C 8.064351 3.784307 7.685885 6.109115 9.765673 17 Te 5.147251 9.218073 7.376526 8.432995 8.840922 18 O 8.727948 4.291658 7.732234 6.895767 10.377776 19 Te 5.148522 10.113303 8.860148 8.068640 7.358980 20 O 8.728222 4.835523 8.922291 6.785467 10.558556 21 Cd 2.875304 7.606010 7.325845 5.330301 5.417125 22 H 6.854439 2.170203 5.182335 4.990225 8.115824 23 Cd 2.874518 6.339648 5.389170 5.867022 7.314555 24 H 7.038784 3.914630 8.152519 4.950798 8.786472 25 H 5.203476 3.437012 7.078740 2.892729 6.603473 26 Te 8.903464 9.407557 5.177603 9.195397 7.345118 27 Te 7.414991 8.837945 5.200193 9.052870 8.851088 28 H 4.947410 1.085969 3.216530 2.964795 5.680961 29 Te 7.429384 10.750995 8.892588 8.314754 5.161059 30 Te 8.933620 10.454377 7.413876 8.851540 5.162989 31 H 9.616242 5.671513 9.639900 7.742921 11.491241 32 Cd 5.428387 5.912620 2.868010 6.501233 7.276723 33 Cd 7.324443 6.745186 2.872447 6.698062 5.345846 34 Cd 7.371423 7.818436 5.420376 6.350656 2.861696 35 Cd 5.462044 8.216343 7.318998 5.584194 2.860113 36 Cd 6.008805 8.581210 6.010712 8.544876 9.039102 37 Cd 6.008834 10.323211 9.048908 7.840264 5.976453 38 Te 5.229800 6.477162 5.198368 7.174952 8.921476 39 Te 5.232476 8.936774 8.925990 6.199355 5.215577 40 Cd 9.105629 9.723688 6.022461 8.878691 5.970828 41 Te 8.980599 8.117399 5.229950 7.621294 5.199156 16 17 18 19 20 16 C 0.000000 17 Te 11.916644 0.000000 18 O 1.244408 12.222543 0.000000 19 Te 13.200081 4.685975 13.865575 0.000000 20 O 1.389285 12.730752 2.300046 13.788257 0.000000 21 Cd 10.615799 5.579834 11.400559 2.983209 11.119906 22 H 2.670445 10.350778 2.566304 11.923690 4.035384 23 Cd 8.941241 2.988112 9.296278 5.589089 9.756623 24 H 2.737788 11.559982 3.981164 11.937343 2.394548 25 H 4.689134 10.173941 5.817613 9.841731 4.805132 26 Te 12.777534 8.744320 12.682773 10.095057 14.053620 27 Te 11.697376 5.398459 11.545032 8.744715 12.914274 28 H 4.652751 8.763729 4.956377 9.821850 5.806188 29 Te 14.372000 8.757599 15.030797 5.412689 15.082749 30 Te 14.200033 10.094024 14.541845 8.758408 15.204644 31 H 1.959047 13.450031 2.383103 14.679242 0.984195 32 Cd 8.734540 5.546038 8.638492 8.469621 9.950424 33 Cd 10.144171 8.830649 10.121545 9.841501 11.395245 34 Cd 11.475706 9.872746 11.847691 8.856674 12.455617 35 Cd 11.693178 8.511136 12.448250 5.579633 12.311848 36 Cd 11.208706 2.868029 11.236025 7.082223 12.241078 37 Cd 13.679423 7.076958 14.421940 2.871989 14.261259 38 Te 8.496930 4.559290 8.464981 8.291837 9.504350 39 Te 11.949216 8.283986 12.863024 4.547590 12.319981 40 Cd 13.327742 9.918838 13.432258 9.923755 14.496429 41 Te 11.472436 11.116122 11.559740 11.119166 12.616874 21 22 23 24 25 21 Cd 0.000000 22 H 9.566962 0.000000 23 Cd 4.752971 7.474657 0.000000 24 H 9.128801 4.313999 8.621948 0.000000 25 H 6.925369 4.995215 7.395029 2.507496 0.000000 26 Te 9.905873 10.173240 8.484821 13.278861 11.945313 27 Te 8.890459 9.328062 5.558355 12.345566 11.340270 28 H 7.493782 2.507329 6.006209 5.000583 4.332852 29 Te 5.592250 12.756499 8.899777 13.105722 10.698663 30 Te 8.537341 12.034157 9.904605 13.703384 11.664270 31 H 12.048545 4.591211 10.492138 3.341798 5.783214 32 Cd 7.627410 6.391255 4.061420 9.409427 8.567896 33 Cd 8.774741 7.588665 7.586209 10.604119 9.349928 34 Cd 7.645497 9.410340 8.800743 11.006438 9.088147 35 Cd 4.114893 10.323295 7.662116 10.258165 7.815870 36 Cd 7.388713 9.261339 3.470523 11.498835 10.462485 37 Cd 3.487857 12.349999 7.387811 12.213974 9.838247 38 Te 7.543443 6.781387 2.872913 9.061555 8.515913 39 Te 2.881242 11.074630 7.545416 10.082058 7.624168 40 Cd 9.550396 10.885163 9.526178 13.390986 11.726979 41 Te 9.922795 9.136372 9.899612 11.653644 10.219823 26 27 28 29 30 26 Te 0.000000 27 Te 4.688392 0.000000 28 H 8.340331 7.928783 0.000000 29 Te 8.766329 10.107298 10.266908 0.000000 30 Te 5.402209 8.746838 9.641815 4.709149 0.000000 31 H 14.732276 13.510439 6.589834 16.041827 16.072404 32 Cd 5.522531 2.979618 5.048014 9.867452 8.832616 33 Cd 2.986512 5.580938 5.689039 8.477511 5.553283 34 Cd 5.545797 8.495645 7.066544 5.580102 2.995782 35 Cd 8.857593 9.897082 7.903526 2.993692 5.578548 36 Cd 7.081979 2.870201 7.920112 9.941317 9.929081 37 Cd 9.916513 9.914999 10.006334 2.866831 7.085355 38 Te 8.254246 4.543319 6.014114 11.148069 11.128179 39 Te 11.120693 11.132130 8.900577 4.548482 8.295004 40 Cd 2.870820 7.083473 8.745294 7.095567 2.865617 41 Te 4.537649 8.287934 7.209004 8.294561 4.561534 31 32 33 34 35 31 H 0.000000 32 Cd 10.567804 0.000000 33 Cd 12.096837 4.676339 0.000000 34 Cd 13.315713 7.590156 4.044822 0.000000 35 Cd 13.284078 8.779748 7.577760 4.705831 0.000000 36 Cd 12.863672 3.473523 7.354603 9.523542 9.544695 37 Cd 15.214663 9.490628 9.475703 7.354856 3.487083 38 Te 10.049472 2.886414 7.480313 9.897786 9.928818 39 Te 13.293772 9.889895 9.859222 7.512153 2.891313 40 Cd 15.267679 7.327993 3.477156 3.463997 7.356905 41 Te 13.350132 7.483229 2.877017 2.876227 7.499485 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.938111 0.000000 38 Te 3.001349 10.022962 0.000000 39 Te 10.024630 3.000411 10.233876 0.000000 40 Cd 8.942619 8.931512 10.001487 10.011090 0.000000 41 Te 10.015910 10.003638 10.194770 10.204745 3.000796 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.458441 -0.050718 1.859300 2 6 0 -4.463833 0.681810 6.080158 3 52 0 0.658105 0.078895 -1.785031 4 6 0 -4.853298 -0.215021 7.103530 5 48 0 -0.410972 -2.435900 -2.715500 6 6 0 -4.089365 -1.378700 7.357282 7 48 0 -0.688305 2.481670 -2.670557 8 6 0 -2.933570 -1.633420 6.606357 9 48 0 3.525365 0.225500 -1.427570 10 6 0 -2.536480 -0.733778 5.578007 11 52 0 -1.811707 -2.739544 1.643991 12 6 0 -3.321534 0.419182 5.311393 13 52 0 -2.086347 2.426075 1.742722 14 16 0 -1.031093 -1.087749 4.649264 15 52 0 2.335680 0.107339 2.930437 16 6 0 -6.087264 0.082130 7.872275 17 52 0 -3.190693 -2.829419 -3.314286 18 8 0 -6.840088 1.055120 7.684933 19 52 0 0.820929 -4.968255 -2.178228 20 8 0 -6.346545 -0.859087 8.860706 21 48 0 0.334046 -4.411090 0.711763 22 1 0 -5.090274 1.544520 5.872599 23 48 0 -3.725061 -2.221832 -0.437812 24 1 0 -4.390725 -2.047747 8.156638 25 1 0 -2.320625 -2.503817 6.817152 26 52 0 0.241601 5.108990 -2.024266 27 52 0 -3.493921 2.560259 -3.261550 28 1 0 -3.028036 1.099691 4.517608 29 52 0 5.165006 -2.042273 -0.812638 30 52 0 4.887662 2.658431 -0.762227 31 1 0 -7.172226 -0.624726 9.342335 32 48 0 -3.899085 1.835681 -0.399915 33 48 0 -0.154556 4.349147 0.836669 34 48 0 3.332619 2.537843 1.795508 35 48 0 3.618408 -2.159060 1.747946 36 48 0 -4.308435 -0.191040 -3.191008 37 48 0 3.353335 -4.253721 -1.027281 38 52 0 -5.842349 -0.287920 -0.613059 39 52 0 2.920241 -4.962740 1.855806 40 48 0 2.843560 4.662272 -0.896498 41 52 0 2.324745 5.223518 2.005331 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0101554 0.0098595 0.0079336 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3914.3566399151 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15876 LenP2D= 42219. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7622 S= 0.5061 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) = -1160.84727013 A.U. after 15 cycles Convg = 0.4913D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7624 S= 0.5062 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7624, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15876 LenP2D= 42219. 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 -0.001011721 -0.001623532 -0.001345820 2 6 0.003400668 0.001564003 0.002482984 3 52 0.000191903 0.000057493 -0.001225248 4 6 0.001509548 0.000099322 0.001657490 5 48 0.000506232 0.000227800 0.000444311 6 6 -0.002619401 -0.002858709 0.000075415 7 48 0.000136813 0.000265403 0.000597791 8 6 -0.002120719 0.001110958 -0.002161387 9 48 -0.000338138 -0.000040214 0.001195762 10 6 0.001693792 -0.000740164 0.001267736 11 52 -0.001830552 -0.000204151 -0.000811545 12 6 -0.001169640 0.000569431 -0.002758365 13 52 0.000683508 -0.001330180 -0.001002017 14 16 0.000299992 0.000273811 -0.000546138 15 52 0.000658920 0.001138169 -0.002416164 16 6 -0.000931280 0.000809810 0.000302595 17 52 0.000310920 0.000118829 -0.000920823 18 8 0.000103031 -0.000592608 -0.000142241 19 52 0.000334534 -0.000408386 -0.000467087 20 8 -0.000105337 0.000823249 -0.000968592 21 48 0.000478924 0.000332406 0.001715385 22 1 -0.001666626 -0.001106779 -0.000368900 23 48 0.001534282 -0.000245251 0.001979273 24 1 0.000775762 0.000559211 0.000816355 25 1 0.001029623 0.000345576 0.000574142 26 52 -0.000641921 0.000030897 -0.000476036 27 52 0.000097023 0.000247417 -0.000619511 28 1 -0.000169005 -0.000036818 -0.000243789 29 52 0.000133889 -0.000563447 -0.000626894 30 52 -0.000604365 -0.000392471 -0.000869210 31 1 0.000335616 -0.000526707 -0.000033809 32 48 -0.001074845 0.000890788 0.001472404 33 48 0.000291655 0.001919409 0.001263703 34 48 0.000944213 -0.001206492 0.002489812 35 48 -0.000188316 0.000424087 0.002171445 36 48 -0.000348740 -0.000013663 0.000041606 37 48 -0.000133045 -0.000064998 -0.000432224 38 52 -0.000256459 -0.000625692 -0.000592186 39 52 -0.000504063 0.000708655 -0.000757967 40 48 0.000120137 0.000217037 0.000005985 41 52 0.000143186 -0.000153500 -0.000768239 ------------------------------------------------------------------- Cartesian Forces: Max 0.003400668 RMS 0.001072335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002200522 RMS 0.000444458 Search for a local minimum. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 19 21 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00236 0.00242 0.00259 0.00272 Eigenvalues --- 0.00289 0.00354 0.00473 0.00562 0.00658 Eigenvalues --- 0.00991 0.01053 0.01151 0.01189 0.01333 Eigenvalues --- 0.01503 0.01521 0.01863 0.02124 0.02154 Eigenvalues --- 0.02214 0.02285 0.02466 0.02479 0.02620 Eigenvalues --- 0.02745 0.02982 0.03272 0.03380 0.03433 Eigenvalues --- 0.03607 0.03956 0.04671 0.05033 0.05082 Eigenvalues --- 0.05497 0.05601 0.05652 0.05736 0.06184 Eigenvalues --- 0.06206 0.06376 0.06414 0.06548 0.06644 Eigenvalues --- 0.06682 0.06838 0.06870 0.06923 0.07018 Eigenvalues --- 0.07073 0.07131 0.07214 0.07248 0.07462 Eigenvalues --- 0.07489 0.07670 0.07716 0.07773 0.07816 Eigenvalues --- 0.07923 0.07993 0.08150 0.08199 0.08268 Eigenvalues --- 0.08307 0.08476 0.08681 0.08851 0.09068 Eigenvalues --- 0.09097 0.09793 0.09921 0.09990 0.10845 Eigenvalues --- 0.11047 0.11444 0.11802 0.12145 0.12713 Eigenvalues --- 0.12917 0.14426 0.14651 0.15020 0.15538 Eigenvalues --- 0.15709 0.15769 0.15948 0.16003 0.16037 Eigenvalues --- 0.16086 0.16820 0.17921 0.19395 0.20684 Eigenvalues --- 0.21862 0.22598 0.23496 0.24382 0.24905 Eigenvalues --- 0.24973 0.25438 0.27208 0.27519 0.27887 Eigenvalues --- 0.28431 0.28646 0.34035 0.36943 0.37194 Eigenvalues --- 0.37234 0.37620 0.39002 0.45444 0.54528 Eigenvalues --- 0.58912 0.84590 RFO step: Lambda=-2.43945680D-03 EMin= 2.30719465D-03 Quartic linear search produced a step of -0.00055. Iteration 1 RMS(Cart)= 0.03968568 RMS(Int)= 0.00112401 Iteration 2 RMS(Cart)= 0.00133296 RMS(Int)= 0.00039960 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00039960 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.20693 0.00088 -0.00001 0.05079 0.04996 7.25689 R2 5.70293 -0.00113 0.00000 -0.01393 -0.01373 5.68920 R3 5.60525 -0.00086 0.00000 0.00200 0.00241 5.60766 R4 5.72785 -0.00001 0.00000 -0.02738 -0.02738 5.70047 R5 5.66270 -0.00147 0.00000 -0.03512 -0.03492 5.62778 R6 2.67467 -0.00040 0.00001 -0.01033 -0.01018 2.66448 R7 2.64887 -0.00220 0.00000 -0.00092 -0.00091 2.64795 R8 2.05258 -0.00017 0.00000 -0.00243 -0.00243 2.05015 R9 5.45503 0.00091 0.00000 0.00368 0.00336 5.45838 R10 5.46726 0.00060 0.00000 -0.00810 -0.00845 5.45881 R11 5.46731 0.00089 0.00000 -0.00103 -0.00120 5.46611 R12 2.67390 0.00014 0.00001 -0.01025 -0.01011 2.66379 R13 2.80415 0.00097 0.00000 0.00331 0.00332 2.80747 R14 5.42462 0.00027 0.00000 -0.00502 -0.00513 5.41949 R15 5.41764 0.00033 0.00000 -0.00500 -0.00508 5.41256 R16 2.64874 -0.00175 -0.00001 0.00457 0.00455 2.65329 R17 2.05052 -0.00046 0.00000 -0.00370 -0.00370 2.04682 R18 5.40647 0.00037 0.00000 0.00093 0.00086 5.40733 R19 5.42023 0.00023 0.00000 -0.00478 -0.00485 5.41538 R20 2.68882 -0.00064 0.00000 -0.00276 -0.00290 2.68593 R21 2.05079 0.00025 0.00000 -0.00031 -0.00031 2.05048 R22 5.41444 0.00029 0.00000 -0.00896 -0.00898 5.40546 R23 5.41718 0.00022 0.00000 -0.00660 -0.00657 5.41062 R24 2.68362 0.00058 0.00000 0.00572 0.00559 2.68921 R25 3.40887 -0.00043 0.00000 0.00235 0.00235 3.41122 R26 5.43354 0.00003 0.00000 -0.00213 -0.00208 5.43146 R27 5.43205 0.00016 0.00000 0.00313 0.00323 5.43528 R28 2.05218 -0.00012 0.00000 -0.00180 -0.00180 2.05038 R29 5.41975 0.00010 0.00000 -0.00325 -0.00313 5.41662 R30 5.42814 0.00013 0.00000 -0.00425 -0.00427 5.42387 R31 5.40782 0.00009 0.00000 0.00328 0.00344 5.41126 R32 5.40483 0.00008 0.00000 0.00189 0.00207 5.40690 R33 2.35159 -0.00054 0.00000 0.00132 0.00131 2.35290 R34 2.62537 0.00069 0.00000 0.00194 0.00194 2.62730 R35 5.64671 -0.00083 0.00000 -0.02894 -0.02884 5.61787 R36 5.41979 0.00027 -0.00001 0.02522 0.02545 5.44524 R37 5.63745 -0.00085 0.00000 -0.02549 -0.02532 5.61213 R38 5.42727 0.00031 -0.00001 0.02253 0.02229 5.44956 R39 1.85986 -0.00025 0.00000 -0.00130 -0.00130 1.85855 R40 5.44476 -0.00060 0.00000 0.00252 0.00275 5.44751 R41 7.67497 0.00106 -0.00001 0.05060 0.04974 7.72471 R42 5.42902 -0.00030 0.00000 0.00901 0.00941 5.43843 R43 5.64369 -0.00045 0.00000 -0.02293 -0.02288 5.62080 R44 5.42506 0.00004 0.00000 0.01861 0.01876 5.44382 R45 5.63066 -0.00047 0.00000 -0.01896 -0.01886 5.61181 R46 5.42389 -0.00001 0.00000 0.01664 0.01688 5.44077 R47 5.65726 -0.00087 0.00000 -0.02168 -0.02145 5.63581 R48 5.41753 0.00024 0.00000 0.02027 0.02009 5.43761 R49 5.66121 -0.00067 0.00000 -0.02451 -0.02425 5.63695 R50 5.41523 0.00023 -0.00001 0.02302 0.02321 5.43844 R51 5.45453 -0.00025 -0.00001 0.01899 0.01935 5.47389 R52 7.64361 0.00121 -0.00001 0.05212 0.05115 7.69475 R53 5.43678 -0.00014 0.00000 0.01870 0.01921 5.45598 R54 5.43528 -0.00001 0.00000 0.01503 0.01546 5.45074 R55 5.46379 -0.00043 -0.00001 0.00837 0.00851 5.47230 A1 1.66432 -0.00023 0.00000 -0.01301 -0.01306 1.65126 A2 1.66568 -0.00013 0.00000 -0.00417 -0.00430 1.66138 A3 2.81305 -0.00009 0.00000 -0.00943 -0.00986 2.80319 A4 1.63764 -0.00003 0.00000 0.00422 0.00428 1.64192 A5 2.08871 -0.00004 0.00000 -0.00094 -0.00103 2.08768 A6 1.24097 0.00011 0.00000 -0.00775 -0.00793 1.23304 A7 2.08360 0.00004 0.00000 -0.00249 -0.00262 2.08098 A8 1.79074 0.00019 0.00000 0.00719 0.00691 1.79765 A9 2.07345 0.00011 0.00000 0.00725 0.00739 2.08084 A10 1.43557 0.00009 0.00000 0.01203 0.01241 1.44798 A11 2.09679 -0.00006 0.00000 0.00252 0.00153 2.09832 A12 2.07458 0.00028 0.00000 0.00144 0.00009 2.07467 A13 2.11065 -0.00016 0.00000 0.00019 -0.00115 2.10950 A14 1.74161 0.00017 -0.00001 0.02170 0.02196 1.76357 A15 1.75632 0.00014 0.00000 0.01870 0.01902 1.77534 A16 1.74549 0.00019 -0.00001 0.02684 0.02715 1.77264 A17 2.04037 -0.00015 0.00000 -0.01274 -0.01351 2.02686 A18 2.03868 0.00002 0.00000 -0.01113 -0.01220 2.02649 A19 2.04535 -0.00016 0.00000 -0.01534 -0.01632 2.02904 A20 2.09695 0.00001 0.00000 0.00106 0.00131 2.09826 A21 2.06748 -0.00087 0.00000 -0.00507 -0.00537 2.06212 A22 2.11852 0.00087 0.00000 0.00457 0.00428 2.12279 A23 2.14753 0.00000 0.00000 -0.00811 -0.00847 2.13906 A24 2.15313 -0.00014 0.00000 -0.01066 -0.01117 2.14195 A25 1.91145 0.00010 0.00000 0.00459 0.00467 1.91612 A26 2.09275 -0.00018 0.00000 0.00107 0.00059 2.09334 A27 2.08203 0.00036 0.00000 0.00102 0.00023 2.08225 A28 2.10788 -0.00016 0.00000 0.00002 -0.00078 2.10710 A29 2.14393 0.00000 0.00000 -0.00741 -0.00802 2.13592 A30 2.14246 -0.00003 0.00000 -0.00626 -0.00669 2.13578 A31 1.91698 -0.00002 0.00000 -0.00272 -0.00262 1.91437 A32 2.09719 0.00045 0.00000 0.00177 0.00159 2.09879 A33 2.10299 -0.00002 0.00000 0.00110 0.00103 2.10402 A34 2.08273 -0.00042 0.00000 -0.00228 -0.00236 2.08038 A35 2.15741 -0.00016 0.00000 -0.01260 -0.01368 2.14373 A36 2.14438 -0.00004 0.00000 -0.00956 -0.01065 2.13374 A37 1.92834 0.00009 0.00000 -0.00200 -0.00272 1.92562 A38 2.08833 -0.00059 0.00000 -0.00615 -0.00640 2.08193 A39 2.07251 0.00043 0.00000 -0.00019 -0.00016 2.07235 A40 2.12232 0.00017 0.00000 0.00621 0.00623 2.12855 A41 1.77874 0.00022 0.00000 0.00365 0.00349 1.78223 A42 1.76163 0.00036 0.00000 0.00745 0.00745 1.76908 A43 1.94618 -0.00088 0.00001 -0.03138 -0.03136 1.91482 A44 2.09399 0.00039 0.00000 0.00124 0.00116 2.09515 A45 2.09870 -0.00035 0.00000 -0.00351 -0.00354 2.09515 A46 2.09045 -0.00004 0.00000 0.00244 0.00240 2.09285 A47 1.77660 0.00023 0.00000 0.00369 0.00353 1.78014 A48 1.77453 0.00014 0.00000 -0.00153 -0.00170 1.77284 A49 1.90418 -0.00080 0.00001 -0.03645 -0.03652 1.86766 A50 2.17054 -0.00087 0.00000 -0.02097 -0.02096 2.14958 A51 1.80069 0.00016 0.00000 -0.00748 -0.00792 1.79277 A52 1.80144 0.00019 0.00000 -0.00691 -0.00744 1.79401 A53 1.93137 -0.00116 0.00001 -0.04750 -0.04788 1.88349 A54 2.19156 -0.00007 0.00000 -0.00879 -0.00879 2.18277 A55 1.96938 0.00058 0.00000 0.01434 0.01433 1.98371 A56 2.12225 -0.00050 0.00000 -0.00554 -0.00554 2.11670 A57 1.51526 -0.00031 0.00000 0.00223 0.00211 1.51737 A58 1.81555 -0.00017 -0.00001 0.02195 0.02150 1.83704 A59 1.26807 0.00008 0.00000 -0.01081 -0.01119 1.25688 A60 1.51722 -0.00041 0.00000 0.00145 0.00157 1.51879 A61 1.80722 -0.00012 -0.00001 0.02181 0.02106 1.82829 A62 1.27575 -0.00001 0.00000 -0.02094 -0.02191 1.25384 A63 1.92134 0.00107 0.00000 0.01926 0.01926 1.94060 A64 2.14654 0.00078 0.00000 0.02463 0.02460 2.17115 A65 2.28157 -0.00091 0.00001 -0.03709 -0.03778 2.24379 A66 1.77461 0.00016 -0.00001 0.02013 0.02063 1.79524 A67 2.14303 0.00068 0.00000 0.02557 0.02588 2.16891 A68 1.77388 -0.00036 0.00000 -0.00794 -0.00789 1.76599 A69 2.28626 -0.00131 0.00001 -0.04116 -0.04190 2.24436 A70 1.79239 0.00003 0.00000 -0.00513 -0.00539 1.78700 A71 1.78232 0.00069 -0.00001 0.01885 0.01911 1.80143 A72 1.51040 -0.00036 0.00000 0.00397 0.00403 1.51443 A73 1.81361 -0.00014 -0.00001 0.02100 0.02056 1.83417 A74 1.27062 0.00005 0.00000 -0.00969 -0.01032 1.26030 A75 1.49919 -0.00025 0.00000 0.00522 0.00513 1.50432 A76 1.81961 -0.00009 -0.00001 0.02167 0.02128 1.84089 A77 1.27103 0.00005 0.00000 -0.00813 -0.00859 1.26244 A78 1.48951 -0.00038 0.00000 0.00899 0.00914 1.49866 A79 1.80580 -0.00009 -0.00001 0.02352 0.02316 1.82896 A80 1.27393 0.00004 0.00000 -0.01985 -0.02051 1.25342 A81 1.48802 -0.00033 0.00000 0.01085 0.01096 1.49898 A82 1.81688 -0.00012 -0.00001 0.02231 0.02205 1.83894 A83 1.26388 0.00016 0.00000 -0.00892 -0.00923 1.25465 A84 1.75742 -0.00020 0.00000 -0.00407 -0.00390 1.75352 A85 2.19136 0.00060 -0.00001 0.02691 0.02720 2.21856 A86 2.25512 -0.00121 0.00001 -0.04115 -0.04181 2.21331 A87 1.80098 -0.00004 0.00000 -0.01212 -0.01238 1.78860 A88 1.77168 0.00069 0.00000 0.01646 0.01665 1.78834 A89 2.16725 0.00070 -0.00001 0.02948 0.02964 2.19688 A90 1.77749 -0.00029 0.00000 -0.00965 -0.00953 1.76796 A91 2.28484 -0.00123 0.00001 -0.04570 -0.04641 2.23843 A92 1.79944 0.00000 0.00000 -0.00959 -0.00974 1.78970 A93 1.76959 0.00061 0.00000 0.01784 0.01826 1.78785 A94 2.15750 0.00092 -0.00001 0.03815 0.03843 2.19593 A95 1.74569 -0.00026 0.00000 -0.00152 -0.00131 1.74437 A96 2.26796 -0.00127 0.00001 -0.04257 -0.04355 2.22441 A97 1.79989 -0.00004 0.00000 -0.00802 -0.00847 1.79143 A98 1.77889 0.00049 0.00000 0.01365 0.01392 1.79281 A99 2.15845 0.00102 -0.00001 0.03780 0.03794 2.19639 A100 2.27140 -0.00103 0.00001 -0.03714 -0.03829 2.23311 A101 1.76653 0.00010 -0.00001 0.01647 0.01664 1.78317 A102 2.44990 0.00027 0.00002 -0.05140 -0.05145 2.39844 A103 2.46409 0.00026 0.00002 -0.05392 -0.05419 2.40990 A104 1.58707 0.00049 0.00000 -0.00753 -0.00834 1.57873 A105 2.45551 0.00027 0.00002 -0.05215 -0.05228 2.40323 D1 0.00396 0.00003 0.00000 0.00108 0.00108 0.00504 D2 2.09786 -0.00003 0.00000 0.00015 0.00016 2.09802 D3 -2.08488 -0.00010 0.00000 -0.00171 -0.00173 -2.08661 D4 -2.10018 0.00012 0.00000 0.00489 0.00488 -2.09530 D5 -0.00627 0.00007 0.00000 0.00396 0.00396 -0.00232 D6 2.09417 0.00000 0.00000 0.00210 0.00207 2.09624 D7 0.75199 -0.00022 0.00001 -0.05880 -0.05859 0.69340 D8 2.84589 -0.00028 0.00001 -0.05973 -0.05951 2.78638 D9 -1.33685 -0.00035 0.00001 -0.06158 -0.06140 -1.39825 D10 2.09854 0.00003 0.00000 -0.00253 -0.00266 2.09587 D11 -2.09075 -0.00002 0.00000 -0.00347 -0.00358 -2.09433 D12 0.00970 -0.00009 0.00000 -0.00532 -0.00547 0.00422 D13 0.99820 -0.00041 0.00000 -0.01504 -0.01495 0.98325 D14 -1.00868 0.00035 0.00000 0.01494 0.01508 -0.99359 D15 2.73270 -0.00071 0.00000 -0.02780 -0.02785 2.70484 D16 0.72582 0.00005 0.00000 0.00218 0.00218 0.72800 D17 -1.90928 -0.00042 0.00000 -0.02320 -0.02363 -1.93291 D18 2.36702 0.00034 0.00000 0.00678 0.00640 2.37343 D19 -0.70276 -0.00024 0.00000 -0.01196 -0.01195 -0.71471 D20 -2.70964 0.00051 0.00000 0.01802 0.01809 -2.69155 D21 0.98198 -0.00039 0.00000 -0.02201 -0.02211 0.95987 D22 -0.98347 0.00035 0.00000 0.01625 0.01628 -0.96719 D23 -0.75174 -0.00004 0.00000 -0.00418 -0.00416 -0.75590 D24 -2.71718 0.00070 -0.00001 0.03408 0.03422 -2.68296 D25 -2.06511 -0.00025 0.00000 0.00104 0.00142 -2.06369 D26 2.25263 0.00049 -0.00001 0.03929 0.03980 2.29243 D27 2.68202 -0.00048 0.00000 -0.01830 -0.01839 2.66363 D28 0.71657 0.00025 0.00000 0.01996 0.02000 0.73657 D29 -2.39439 0.00018 -0.00001 0.04138 0.04122 -2.35316 D30 -1.59661 -0.00011 0.00000 -0.02079 -0.02082 -1.61743 D31 0.45179 -0.00019 0.00000 -0.02431 -0.02441 0.42738 D32 2.50936 -0.00007 0.00000 -0.01495 -0.01467 2.49469 D33 0.99983 -0.00048 0.00001 -0.02425 -0.02437 0.97546 D34 -1.01231 0.00066 -0.00001 0.03294 0.03299 -0.97932 D35 2.71624 -0.00076 0.00001 -0.03725 -0.03739 2.67885 D36 0.70411 0.00038 0.00000 0.01994 0.01997 0.72407 D37 -0.71665 -0.00033 0.00001 -0.02291 -0.02296 -0.73960 D38 -2.72878 0.00082 -0.00001 0.03427 0.03440 -2.69438 D39 -2.46484 -0.00058 0.00001 -0.03726 -0.03736 -2.50220 D40 1.80621 0.00056 0.00000 0.01993 0.02000 1.82621 D41 0.00286 -0.00009 -0.00001 -0.02148 -0.02147 -0.01861 D42 -3.11575 -0.00058 -0.00002 -0.04932 -0.04926 3.11817 D43 3.09301 0.00125 0.00004 0.06965 0.06976 -3.12042 D44 -0.02560 0.00075 0.00003 0.04182 0.04197 0.01636 D45 -0.02372 0.00066 0.00003 0.05762 0.05772 0.03400 D46 3.12831 0.00050 0.00002 0.03854 0.03867 -3.11621 D47 -3.11279 -0.00071 -0.00002 -0.03547 -0.03539 3.13501 D48 0.03924 -0.00088 -0.00003 -0.05454 -0.05444 -0.01520 D49 1.34924 -0.00010 0.00000 -0.02071 -0.02057 1.32867 D50 -1.35432 0.00000 0.00000 0.01991 0.01986 -1.33446 D51 -0.52355 -0.00031 0.00001 -0.05099 -0.05093 -0.57448 D52 3.05608 -0.00022 0.00000 -0.01037 -0.01050 3.04558 D53 -3.07438 0.00023 -0.00001 0.01952 0.01970 -3.05469 D54 0.50525 0.00032 -0.00001 0.06014 0.06013 0.56537 D55 1.33923 -0.00009 0.00001 -0.02507 -0.02502 1.31421 D56 -1.34091 0.00006 0.00000 0.02057 0.02050 -1.32041 D57 -3.07980 0.00014 0.00000 0.00693 0.00703 -3.07276 D58 0.52325 0.00030 -0.00001 0.05258 0.05255 0.57580 D59 -0.53125 -0.00034 0.00001 -0.06241 -0.06229 -0.59354 D60 3.07180 -0.00018 0.00000 -0.01676 -0.01677 3.05502 D61 1.37364 -0.00010 0.00001 -0.03771 -0.03746 1.33617 D62 -1.39075 0.00026 -0.00001 0.04562 0.04545 -1.34530 D63 -0.48364 -0.00042 0.00002 -0.07490 -0.07467 -0.55831 D64 3.03516 -0.00005 0.00000 0.00842 0.00825 3.04341 D65 -3.03276 0.00012 0.00000 -0.00508 -0.00492 -3.03767 D66 0.48604 0.00049 -0.00002 0.07824 0.07800 0.56404 D67 0.01629 -0.00045 0.00000 -0.02728 -0.02729 -0.01101 D68 3.12301 0.00050 0.00002 0.04132 0.04133 -3.11884 D69 3.13421 0.00004 0.00001 0.00126 0.00135 3.13556 D70 -0.04225 0.00099 0.00003 0.06986 0.06998 0.02773 D71 0.02118 0.00005 0.00001 -0.03777 -0.03776 -0.01658 D72 -3.12304 0.00017 0.00001 -0.03458 -0.03456 3.12558 D73 -3.09714 -0.00044 0.00000 -0.06592 -0.06592 3.12013 D74 0.04184 -0.00032 0.00000 -0.06272 -0.06273 -0.02089 D75 -1.08480 0.00014 0.00000 0.01926 0.01912 -1.06568 D76 0.15853 0.00017 0.00000 0.00549 0.00486 0.16340 D77 1.67148 0.00001 0.00000 -0.01942 -0.01982 1.65166 D78 2.91481 0.00003 0.00001 -0.03319 -0.03407 2.88074 D79 1.09086 -0.00012 0.00000 -0.02210 -0.02210 1.06876 D80 -0.16216 -0.00001 0.00000 0.00219 0.00326 -0.15890 D81 -1.66393 -0.00002 0.00000 0.01604 0.01619 -1.64774 D82 -2.91695 0.00009 -0.00001 0.04033 0.04155 -2.87540 D83 -0.01437 0.00040 0.00000 0.03932 0.03932 0.02494 D84 3.10231 0.00099 0.00003 0.06699 0.06707 -3.11380 D85 -3.12057 -0.00057 -0.00002 -0.03033 -0.03032 3.13229 D86 -0.00389 0.00002 0.00001 -0.00266 -0.00257 -0.00646 D87 -1.05994 0.00012 0.00000 0.01660 0.01651 -1.04344 D88 0.18496 0.00009 0.00000 0.00454 0.00381 0.18877 D89 1.67223 -0.00002 0.00001 -0.02455 -0.02471 1.64753 D90 2.91714 -0.00005 0.00001 -0.03662 -0.03740 2.87974 D91 1.08195 -0.00016 0.00000 -0.01834 -0.01822 1.06373 D92 -0.15923 -0.00015 0.00000 -0.00785 -0.00726 -0.16649 D93 -1.65064 -0.00004 -0.00001 0.02309 0.02336 -1.62728 D94 -2.89182 -0.00003 -0.00001 0.03358 0.03432 -2.85750 D95 -0.00640 0.00018 0.00002 -0.00320 -0.00315 -0.00956 D96 3.12821 -0.00012 0.00000 -0.02400 -0.02388 3.10433 D97 -3.12337 -0.00040 -0.00001 -0.03059 -0.03058 3.12923 D98 0.01124 -0.00070 -0.00003 -0.05140 -0.05131 -0.04007 D99 -1.11772 0.00022 -0.00001 0.04340 0.04303 -1.07470 D100 0.12598 0.00017 0.00000 0.02130 0.02034 0.14632 D101 1.68728 -0.00013 0.00001 -0.03209 -0.03243 1.65485 D102 2.93098 -0.00018 0.00001 -0.05419 -0.05512 2.87586 D103 1.11813 -0.00025 0.00001 -0.03966 -0.03932 1.07880 D104 -0.11275 -0.00034 0.00000 -0.02959 -0.02911 -0.14186 D105 -1.68986 0.00012 -0.00001 0.03587 0.03633 -1.65352 D106 -2.92073 0.00003 -0.00001 0.04594 0.04655 -2.87418 D107 0.02550 -0.00071 -0.00003 -0.04551 -0.04545 -0.01994 D108 -3.12647 -0.00054 -0.00002 -0.02656 -0.02646 3.13026 D109 -3.10890 -0.00040 -0.00002 -0.02406 -0.02400 -3.13290 D110 0.02231 -0.00024 -0.00001 -0.00511 -0.00501 0.01730 D111 2.72842 -0.00004 0.00000 0.00351 0.00355 2.73197 D112 -0.42029 -0.00034 -0.00001 -0.01777 -0.01781 -0.43810 D113 -1.63167 -0.00024 0.00000 -0.00653 -0.00666 -1.63833 D114 1.00914 -0.00004 -0.00001 0.02293 0.02221 1.03134 D115 0.23494 -0.00003 0.00000 -0.00708 -0.00729 0.22765 D116 2.87574 0.00016 -0.00001 0.02238 0.02158 2.89733 D117 1.65198 0.00011 0.00000 0.00073 0.00044 1.65242 D118 -0.32985 0.00000 0.00000 0.00073 0.00070 -0.32915 D119 -1.01763 -0.00028 0.00001 -0.01589 -0.01525 -1.03287 D120 -0.22575 -0.00002 0.00000 0.00338 0.00335 -0.22240 D121 -2.20758 -0.00012 0.00000 0.00337 0.00361 -2.20397 D122 -2.89536 -0.00041 0.00000 -0.01325 -0.01234 -2.90770 D123 0.37437 0.00002 0.00000 0.00304 0.00309 0.37745 D124 -1.63028 -0.00008 0.00000 0.00836 0.00857 -1.62171 D125 1.05952 0.00038 -0.00001 0.02035 0.01960 1.07911 D126 2.24047 0.00001 0.00000 -0.00888 -0.00892 2.23154 D127 0.23582 -0.00009 0.00000 -0.00355 -0.00344 0.23238 D128 2.92562 0.00037 0.00000 0.00843 0.00758 2.93320 D129 1.64943 0.00016 0.00000 -0.00523 -0.00526 1.64417 D130 -0.35734 0.00002 0.00000 -0.00048 -0.00025 -0.35759 D131 -1.05093 -0.00031 0.00001 -0.01645 -0.01552 -1.06645 D132 -0.21808 0.00011 0.00000 0.00307 0.00298 -0.21510 D133 -2.22485 -0.00003 0.00000 0.00782 0.00799 -2.21686 D134 -2.91844 -0.00036 0.00000 -0.00815 -0.00728 -2.92572 D135 -1.63842 -0.00003 0.00000 0.00536 0.00526 -1.63316 D136 0.33779 0.00015 0.00000 0.01201 0.01196 0.34975 D137 1.00891 0.00056 -0.00001 0.03805 0.03672 1.04563 D138 0.27840 -0.00019 0.00000 -0.02439 -0.02403 0.25437 D139 2.25461 -0.00001 0.00000 -0.01774 -0.01733 2.23728 D140 2.92573 0.00040 0.00000 0.00829 0.00742 2.93315 D141 1.63415 0.00001 0.00000 -0.00077 -0.00031 1.63384 D142 -0.98677 -0.00032 0.00001 -0.05546 -0.05431 -1.04108 D143 -0.28218 0.00018 -0.00001 0.02939 0.02935 -0.25283 D144 -2.90310 -0.00014 0.00001 -0.02530 -0.02465 -2.92775 D145 -3.13913 -0.00004 0.00000 -0.00514 -0.00514 3.13891 D146 -0.00004 0.00007 0.00000 -0.00210 -0.00209 -0.00214 D147 -0.48936 0.00018 0.00000 0.00396 0.00409 -0.48527 D148 1.48320 0.00010 0.00000 0.00283 0.00290 1.48610 D149 2.29360 -0.00002 0.00000 0.00124 0.00113 2.29474 D150 -2.33522 0.00027 0.00001 -0.02008 -0.01965 -2.35488 D151 -0.36266 0.00019 0.00001 -0.02120 -0.02085 -0.38351 D152 0.44774 0.00007 0.00001 -0.02280 -0.02261 0.42513 D153 0.31855 0.00016 -0.00001 0.04010 0.03988 0.35843 D154 1.75097 -0.00009 -0.00001 0.03165 0.03100 1.78196 D155 0.47655 -0.00009 0.00000 0.00152 0.00169 0.47824 D156 -2.28437 0.00010 0.00000 -0.00558 -0.00576 -2.29013 D157 2.31188 -0.00007 -0.00001 0.02692 0.02662 2.33850 D158 -0.44903 0.00011 -0.00001 0.01982 0.01917 -0.42986 D159 -0.32088 -0.00042 0.00001 -0.05828 -0.05797 -0.37885 D160 -1.76050 -0.00001 0.00001 -0.04655 -0.04570 -1.80620 D161 -1.04237 -0.00050 0.00002 -0.05217 -0.05173 -1.09409 D162 1.67543 -0.00012 0.00001 -0.02255 -0.02286 1.65256 D163 -0.02597 -0.00003 0.00000 -0.00343 -0.00347 -0.02944 D164 2.25511 0.00054 0.00000 0.01937 0.01960 2.27471 D165 -2.25678 -0.00064 0.00000 -0.02615 -0.02641 -2.28319 D166 0.02430 -0.00007 0.00000 -0.00335 -0.00334 0.02096 D167 -0.49106 -0.00001 0.00000 -0.00092 -0.00072 -0.49178 D168 1.50514 0.00001 0.00000 -0.00535 -0.00527 1.49987 D169 2.31506 -0.00008 0.00000 -0.00770 -0.00784 2.30721 D170 -2.33615 0.00003 0.00001 -0.02323 -0.02269 -2.35884 D171 -0.33995 0.00004 0.00001 -0.02766 -0.02725 -0.36720 D172 0.46997 -0.00004 0.00001 -0.03001 -0.02982 0.44015 D173 0.30926 0.00023 -0.00001 0.04194 0.04169 0.35095 D174 1.73781 -0.00009 -0.00001 0.03610 0.03560 1.77341 D175 0.46600 -0.00002 0.00000 0.00186 0.00167 0.46767 D176 -1.51821 -0.00006 0.00000 0.00277 0.00265 -1.51556 D177 -2.32311 0.00005 0.00000 0.00637 0.00655 -2.31656 D178 2.32120 -0.00004 -0.00001 0.02438 0.02391 2.34511 D179 0.33698 -0.00008 -0.00001 0.02528 0.02489 0.36187 D180 -0.46791 0.00003 -0.00001 0.02888 0.02879 -0.43912 D181 -0.31794 -0.00018 0.00001 -0.03929 -0.03908 -0.35702 D182 -1.73231 0.00005 0.00001 -0.03485 -0.03429 -1.76660 D183 -0.44111 0.00006 0.00000 -0.01709 -0.01784 -0.45895 D184 2.30236 -0.00007 0.00000 0.00848 0.00886 2.31122 D185 -2.28449 0.00004 0.00001 -0.04233 -0.04279 -2.32728 D186 0.45898 -0.00010 0.00001 -0.01676 -0.01609 0.44289 D187 0.33809 0.00034 -0.00001 0.04707 0.04670 0.38479 D188 1.74764 -0.00002 -0.00001 0.04281 0.04198 1.78962 D189 0.44650 -0.00007 0.00000 0.00926 0.00945 0.45595 D190 -1.50285 -0.00017 0.00000 -0.00194 -0.00195 -1.50480 D191 -2.31424 -0.00004 0.00000 0.00040 0.00047 -2.31378 D192 2.30393 -0.00012 -0.00001 0.03076 0.03066 2.33459 D193 0.35458 -0.00022 -0.00001 0.01956 0.01927 0.37384 D194 -0.45681 -0.00008 -0.00001 0.02190 0.02168 -0.43513 D195 -0.34453 -0.00011 0.00001 -0.02956 -0.02921 -0.37374 D196 -1.74547 0.00016 0.00001 -0.03053 -0.03009 -1.77556 D197 0.01239 -0.00009 0.00000 -0.00666 -0.00678 0.00561 D198 2.25000 0.00080 -0.00001 0.03156 0.03165 2.28165 D199 -2.25038 -0.00075 0.00001 -0.03084 -0.03111 -2.28150 D200 -0.01277 0.00014 0.00000 0.00738 0.00731 -0.00546 D201 1.01912 0.00069 -0.00002 0.07462 0.07395 1.09308 D202 -1.68674 0.00012 -0.00001 0.02001 0.02057 -1.66618 Item Value Threshold Converged? Maximum Force 0.002201 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.199109 0.001800 NO RMS Displacement 0.040218 0.001200 NO Predicted change in Energy=-1.506248D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.374392 -0.606540 2.245347 2 6 0 0.336061 0.928464 -3.370687 3 52 0 0.636695 0.292837 5.969497 4 6 0 1.069899 0.392090 -4.448573 5 48 0 3.501695 0.454719 6.299227 6 6 0 1.774665 -0.818911 -4.294277 7 48 0 -0.799116 2.797359 6.070819 8 6 0 1.757372 -1.487342 -3.059654 9 48 0 -0.660846 -1.976927 7.206970 10 6 0 1.006832 -0.963526 -1.972232 11 52 0 3.350906 -0.643752 1.795173 12 6 0 0.284156 0.250046 -2.145731 13 52 0 -1.191825 1.800441 1.497582 14 16 0 0.966125 -1.886416 -0.421375 15 52 0 -1.052755 -3.171783 2.747147 16 6 0 1.068814 1.134319 -5.735524 17 52 0 5.038407 2.690484 5.369410 18 8 0 0.452763 2.195078 -5.948960 19 52 0 5.173412 -1.864254 6.476408 20 8 0 1.836958 0.533732 -6.726589 21 48 0 4.232251 -2.560584 3.747103 22 1 0 -0.214436 1.851388 -3.519543 23 48 0 4.084593 2.006518 2.638060 24 1 0 2.350829 -1.206588 -5.125486 25 1 0 2.317199 -2.406628 -2.922273 26 52 0 -3.654376 2.933115 5.940900 27 52 0 0.328520 5.252141 5.114420 28 1 0 -0.300651 0.653493 -1.325678 29 52 0 0.608303 -4.524848 7.488933 30 52 0 -3.508275 -2.273946 7.248184 31 1 0 1.808700 1.052610 -7.561604 32 48 0 0.477085 3.920997 2.463996 33 48 0 -3.428529 1.610753 3.286203 34 48 0 -3.329374 -2.338930 4.271316 35 48 0 0.728531 -4.553397 4.509154 36 48 0 3.097641 4.669897 4.583033 37 48 0 3.337975 -4.077658 6.696031 38 52 0 3.175044 4.534571 1.606583 39 52 0 3.474733 -5.328895 4.016471 40 48 0 -4.548788 0.210555 6.234832 41 52 0 -5.396587 -0.493682 3.470387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.822160 0.000000 3 Te 3.840179 9.366614 0.000000 4 C 6.803643 1.409983 10.427545 0.000000 5 Cd 5.228789 10.185917 2.888452 11.019653 0.000000 6 C 6.691229 2.444570 10.386338 1.409619 10.808658 7 Cd 5.253369 9.691410 2.888676 10.951536 4.902766 8 C 5.552610 2.820104 9.270951 2.435976 9.716116 9 Cd 5.250465 11.014625 2.892539 12.019126 4.905472 10 C 4.279649 2.446475 8.049007 2.823816 8.755158 11 Te 3.010594 6.184437 5.066470 6.727579 4.638521 12 C 4.474757 1.401236 8.122995 2.437344 9.039456 13 Te 2.967447 5.176372 5.061065 6.515797 6.848057 14 S 3.016561 4.125406 6.760246 4.628248 7.554900 15 Te 2.978091 7.494580 5.024080 8.305735 6.819957 16 C 8.197995 2.484302 11.743183 1.485648 12.296991 17 Te 6.510236 10.079983 5.048156 10.836256 2.867871 18 O 8.660362 2.874964 12.070707 2.425445 12.741386 19 Te 6.520301 11.320977 5.048941 11.886341 2.864205 20 O 9.161602 3.697375 12.754970 2.407862 13.132001 21 Cd 4.577842 8.832706 5.099909 9.267570 4.017350 22 H 6.294608 1.084893 9.653776 2.154568 10.590966 23 Cd 4.554985 7.163709 5.091481 7.868616 4.018954 24 H 7.654773 3.420096 11.326305 2.157490 11.602090 25 H 5.806816 3.904974 9.443240 3.423181 9.727610 26 Te 6.512852 10.327046 5.038370 11.692593 7.581570 27 Te 6.523636 9.523197 5.041907 10.752700 5.872654 28 H 3.846503 2.159415 7.363985 3.420411 8.522706 29 Te 6.550042 12.155003 5.051691 12.918723 5.880749 30 Te 6.548566 11.738602 5.040257 12.840621 7.581940 31 H 10.049194 4.443856 13.602997 3.266967 13.976635 32 Cd 4.533977 6.558862 5.047530 7.783844 5.989353 33 Cd 4.523491 7.678010 5.046089 9.030379 7.644785 34 Cd 4.563289 9.083584 5.053685 10.141427 7.653784 35 Cd 4.563761 9.607119 5.062314 10.237931 5.998002 36 Cd 6.381351 9.213377 5.209336 10.197121 4.569059 37 Cd 6.374956 11.636647 5.189026 12.219860 4.552658 38 Te 5.889201 6.770306 6.593219 7.632607 6.226780 39 Te 5.920273 10.177225 6.593379 10.496183 6.217869 40 Cd 6.389157 10.800145 5.192919 12.072188 8.054442 41 Te 5.900648 9.038033 6.577588 10.262063 9.385160 6 7 8 9 10 6 C 0.000000 7 Cd 11.275503 0.000000 8 C 1.404063 10.404798 0.000000 9 Cd 11.813188 4.909558 10.558932 0.000000 10 C 2.449975 9.060705 1.421330 9.384342 0.000000 11 Te 6.292584 6.880776 5.178836 6.867245 4.448626 12 C 2.824984 8.670293 2.454411 9.660510 1.423066 13 Te 7.014749 4.697080 6.346312 6.866408 4.951082 14 S 4.097886 8.197708 2.783136 7.800441 1.805142 15 Te 7.944303 6.836797 6.667314 4.633714 5.602752 16 C 2.527949 12.068331 3.808871 13.423104 4.308963 17 Te 10.786784 5.880482 9.963360 7.592287 9.138111 18 O 3.683684 12.099795 4.859044 13.846452 5.108633 19 Te 11.342481 7.587242 10.136462 5.880900 9.463150 20 O 2.783822 13.260714 4.187778 14.376596 5.053197 21 Cd 8.587022 7.708558 7.321804 6.021108 6.757567 22 H 3.418660 9.654624 3.904695 11.397954 3.436482 23 Cd 7.834291 6.021617 7.077214 7.698179 6.288764 24 H 1.083128 12.300853 2.167643 12.718219 3.436338 25 H 2.167390 10.847516 1.085065 10.566691 2.168452 26 Te 12.178302 2.861437 11.394623 5.888350 9.976388 27 Te 11.290376 2.865696 10.690077 7.590588 9.450675 28 H 3.909922 7.717046 3.438794 8.936159 2.177681 29 Te 12.407192 7.589901 11.037187 2.860446 10.117089 30 Te 12.777128 5.868890 11.601608 2.863175 10.349853 31 H 3.765524 13.988845 5.169288 15.277026 5.995738 32 Cd 8.356118 3.987533 7.835814 7.653509 6.619616 33 Cd 9.510004 4.009481 8.761373 5.991989 7.345098 34 Cd 10.086182 6.001824 8.963443 3.983737 7.725044 35 Cd 9.619832 7.668515 8.230799 3.980802 7.414377 36 Cd 10.520642 4.572157 9.905482 8.074127 8.892605 37 Cd 11.569366 8.048122 10.216722 4.545844 9.501096 38 Te 8.089560 6.224247 7.749000 9.406274 6.909278 39 Te 9.607222 9.408620 8.232764 6.206287 7.810989 40 Cd 12.325096 4.558343 11.359488 4.565766 9.979943 41 Te 10.574622 6.223338 9.736935 6.212030 8.417044 11 12 13 14 15 11 Te 0.000000 12 C 5.072924 0.000000 13 Te 5.167111 4.225633 0.000000 14 S 3.484893 2.828949 4.683167 0.000000 15 Te 5.166180 6.118537 5.128719 3.970841 0.000000 16 C 8.067273 3.779450 7.607367 6.113555 9.746757 17 Te 5.171069 9.221496 7.389115 8.429987 8.851253 18 O 8.742413 4.275059 7.636190 6.890306 10.329184 19 Te 5.169634 10.134909 8.873271 8.079677 7.374427 20 O 8.734926 4.845196 8.855228 6.809639 10.575110 21 Cd 2.874203 7.629717 7.314334 5.338379 5.413387 22 H 6.869032 2.168006 5.111696 4.996353 8.075050 23 Cd 2.876228 6.357135 5.402197 5.851489 7.295138 24 H 7.015160 3.907922 8.090590 4.950579 8.799132 25 H 5.141068 3.434268 7.039019 2.889725 6.639606 26 Te 8.891288 9.386400 5.204823 9.222551 7.364664 27 Te 7.410383 8.816616 5.225629 9.055968 8.858578 28 H 4.975583 1.085015 3.174977 2.978863 5.637934 29 Te 7.416446 10.757855 8.896405 8.346397 5.203310 30 Te 8.912980 10.440245 7.418624 8.887777 5.205289 31 H 9.633552 5.683310 9.572421 7.767281 11.502337 32 Cd 5.435357 5.895990 2.866352 6.503120 7.261413 33 Cd 7.298403 6.718739 2.870190 6.729733 5.367265 34 Cd 7.323322 7.806337 5.421910 6.377886 2.863517 35 Cd 5.433955 8.219369 7.288936 5.610647 2.861207 36 Cd 6.005928 8.528016 6.012762 8.518961 9.060254 37 Cd 5.984169 10.306870 9.060629 7.815669 5.974345 38 Te 5.184740 6.387038 5.153338 7.086678 8.863581 39 Te 5.186527 8.903769 8.885325 6.151281 5.173245 40 Cd 9.101954 9.674334 6.019840 8.894754 5.985516 41 Te 8.907720 8.022764 5.180249 7.587465 5.154045 16 17 18 19 20 16 C 0.000000 17 Te 11.895330 0.000000 18 O 1.245103 12.222073 0.000000 19 Te 13.227640 4.689276 13.897931 0.000000 20 O 1.390309 12.697009 2.297993 13.827559 0.000000 21 Cd 10.657385 5.554770 11.441787 2.969809 11.180807 22 H 2.659227 10.359050 2.542704 11.947968 4.028595 23 Cd 8.942738 2.972851 9.325377 5.558896 9.742566 24 H 2.737801 11.513170 3.981468 11.958405 2.419981 25 H 4.691604 10.106311 5.814864 9.838055 4.832098 26 Te 12.723328 8.714927 12.600875 10.061380 14.013460 27 Te 11.628662 5.367508 11.478652 8.716139 12.835430 28 H 4.642561 8.802220 4.931415 9.857838 5.809781 29 Te 14.391821 8.728070 15.025264 5.379980 15.138689 30 Te 14.182478 10.060871 14.485393 8.725548 15.223299 31 H 1.971972 13.428505 2.396751 14.727361 0.983505 32 Cd 8.680314 5.546283 8.588203 8.463101 9.888866 33 Cd 10.091810 8.786044 10.034645 9.810529 11.364036 34 Cd 11.469279 9.824489 11.803213 8.796882 12.485875 35 Cd 11.722599 8.472832 12.449502 5.555047 12.383433 36 Cd 11.094552 2.881499 11.137459 7.112582 12.108044 37 Cd 13.669577 7.103459 14.407201 2.883785 14.271814 38 Te 8.360889 4.586027 8.364824 8.285749 9.340179 39 Te 11.944161 8.281664 12.847268 4.576083 12.347714 40 Cd 13.255195 9.940488 13.319107 9.944062 14.452703 41 Te 11.366643 11.074037 11.409137 11.074273 12.544244 21 22 23 24 25 21 Cd 0.000000 22 H 9.593887 0.000000 23 Cd 4.702149 7.511443 0.000000 24 H 9.170381 4.302424 8.579198 0.000000 25 H 6.940584 4.989650 7.315521 2.509059 0.000000 26 Te 9.858619 10.124392 8.465162 13.253849 11.946899 27 Te 8.840098 9.295442 5.547478 12.274388 11.278299 28 H 7.524001 2.501086 6.064013 4.992874 4.332043 29 Te 5.567102 12.748327 8.847277 13.159439 10.761059 30 Te 8.500322 11.992152 9.860388 13.732300 11.721431 31 H 12.116749 4.590139 10.493939 3.366385 5.809327 32 Cd 7.599903 6.369005 4.087742 9.348973 8.510979 33 Cd 8.734988 7.530370 7.551404 10.587487 9.364716 34 Cd 7.583014 9.378651 8.747420 11.038423 9.145277 35 Cd 4.102205 10.313604 7.602410 10.327598 7.896746 36 Cd 7.366544 9.195955 3.442467 11.373045 10.344850 37 Cd 3.434737 12.334146 7.351310 12.205153 9.815604 38 Te 7.486036 6.705611 2.877893 8.886000 8.332267 39 Te 2.882697 11.043457 7.488674 10.091182 7.617460 40 Cd 9.538063 10.799387 9.523524 13.366743 11.740698 41 Te 9.852065 9.011834 9.840555 11.593951 10.199409 26 27 28 29 30 26 Te 0.000000 27 Te 4.682352 0.000000 28 H 8.321496 7.938405 0.000000 29 Te 8.728577 10.065094 10.263469 0.000000 30 Te 5.370644 8.712975 9.610924 4.697951 0.000000 31 H 14.686698 13.435348 6.595106 16.095578 16.083097 32 Cd 5.489421 2.969640 5.063900 9.828505 8.783443 33 Cd 2.974402 5.542337 5.654150 8.461948 5.549283 34 Cd 5.539639 8.468493 7.032361 5.535034 2.982947 35 Cd 8.792476 9.832341 7.887724 2.982341 5.536128 36 Cd 7.102813 2.879133 7.911558 9.959136 9.947769 37 Cd 9.930465 9.929927 9.998560 2.877461 7.101366 38 Te 8.245723 4.574115 5.978409 11.102399 11.083786 39 Te 11.080994 11.093353 8.864595 4.573937 8.278834 40 Cd 2.880746 7.103594 8.683557 7.112834 2.877897 41 Te 4.569646 8.276121 7.091319 8.273919 4.583319 31 32 33 34 35 31 H 0.000000 32 Cd 10.512540 0.000000 33 Cd 12.058814 4.611623 0.000000 34 Cd 13.338678 7.546008 4.071889 0.000000 35 Cd 13.352800 8.721310 7.534819 4.628933 0.000000 36 Cd 12.737281 3.452315 7.323320 9.514586 9.522987 37 Cd 15.229526 9.490695 9.474730 7.304516 3.437726 38 Te 9.901848 2.896656 7.414648 9.831240 9.848934 39 Te 13.324829 9.846653 9.815652 7.436445 2.895818 40 Cd 15.214083 7.296984 3.451079 3.441255 7.315961 41 Te 13.266951 7.416349 2.887182 2.884406 7.421414 36 37 38 39 40 36 Cd 0.000000 37 Cd 9.002346 0.000000 38 Te 2.980530 10.004974 0.000000 39 Te 10.021928 2.960462 10.158018 0.000000 40 Cd 9.004556 8.989021 9.988763 9.999176 0.000000 41 Te 10.002621 9.977086 10.110883 10.118192 2.976049 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.473894 -0.048657 1.895768 2 6 0 -4.581140 0.623439 5.967177 3 52 0 0.676179 0.081005 -1.765857 4 6 0 -4.984846 -0.265609 6.984363 5 48 0 -0.287479 -2.462146 -2.738945 6 6 0 -4.211633 -1.407378 7.276821 7 48 0 -0.711418 2.422254 -2.734142 8 6 0 -3.042408 -1.668274 6.544538 9 48 0 3.542622 0.325527 -1.465031 10 6 0 -2.618084 -0.769200 5.528764 11 52 0 -1.728707 -2.775011 1.658879 12 6 0 -3.396993 0.389957 5.255316 13 52 0 -2.182375 2.371703 1.726384 14 16 0 -1.077986 -1.113979 4.652541 15 52 0 2.284341 0.192495 2.992585 16 6 0 -6.232227 0.042515 7.730183 17 52 0 -3.051402 -2.938765 -3.337482 18 8 0 -6.950773 1.041519 7.540538 19 52 0 1.017962 -4.941907 -2.147101 20 8 0 -6.552859 -0.904337 8.696426 21 48 0 0.467980 -4.370087 0.714770 22 1 0 -5.181999 1.505812 5.773842 23 48 0 -3.607600 -2.350316 -0.477024 24 1 0 -4.546734 -2.091610 8.046692 25 1 0 -2.453646 -2.557636 6.743935 26 52 0 0.121657 5.079212 -2.075066 27 52 0 -3.515239 2.408652 -3.326270 28 1 0 -3.076918 1.088577 4.489327 29 52 0 5.222503 -1.882078 -0.767441 30 52 0 4.798495 2.796660 -0.748055 31 1 0 -7.381474 -0.663929 9.168531 32 48 0 -3.914799 1.725846 -0.463948 33 48 0 -0.314193 4.329635 0.770147 34 48 0 3.234030 2.608895 1.784763 35 48 0 3.648881 -2.001360 1.763141 36 48 0 -4.315710 -0.353628 -3.190399 37 48 0 3.499547 -4.183473 -0.889036 38 52 0 -5.789518 -0.477964 -0.602738 39 52 0 3.026858 -4.822533 1.962719 40 48 0 2.706031 4.770323 -0.840439 41 52 0 2.110970 5.253861 2.035141 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0101941 0.0098789 0.0079766 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3919.0774677026 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15886 LenP2D= 42283. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7624 S= 0.5062 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) = -1160.84813705 A.U. after 15 cycles Convg = 0.7248D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7620 S= 0.5060 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7620, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15886 LenP2D= 42283. 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 -0.000970985 -0.000942645 -0.001440894 2 6 -0.005418015 -0.001627700 0.003607083 3 52 0.000372286 0.000027539 -0.000625160 4 6 0.001224486 0.000456446 -0.004177820 5 48 -0.000243237 0.000139217 0.000179815 6 6 0.004384052 -0.002835493 0.004330337 7 48 0.000078805 -0.000135108 0.000277065 8 6 -0.000316833 0.001699299 -0.003181147 9 48 -0.000151051 0.000398461 0.000436314 10 6 -0.001354117 0.000507369 -0.000349860 11 52 -0.000750555 0.000187093 -0.000248144 12 6 0.002839829 0.000650890 -0.000737979 13 52 0.000461286 -0.000933533 -0.000298606 14 16 0.000106506 0.001040299 -0.001037338 15 52 0.000097740 0.000247120 -0.001025860 16 6 -0.001140973 0.003396114 -0.002291487 17 52 0.000630409 0.000811091 -0.001150140 18 8 0.000512020 -0.000675656 0.000138517 19 52 0.000648662 -0.001130037 -0.000541302 20 8 0.000555147 -0.002370733 0.002377356 21 48 0.000671426 0.000860485 0.000358464 22 1 0.000311519 0.001043209 0.000532235 23 48 0.001054457 -0.000745960 0.000990585 24 1 -0.000116197 -0.001266422 -0.000906666 25 1 -0.000219364 -0.000647508 -0.000292173 26 52 -0.001264597 0.000028586 -0.000617624 27 52 0.000385402 0.000967023 -0.001075316 28 1 -0.000188182 0.000061079 0.000424413 29 52 0.000662365 -0.001313488 -0.000796783 30 52 -0.001403427 -0.000343678 -0.000913982 31 1 -0.000838380 0.000759353 0.000944317 32 48 -0.000746183 0.000374498 0.000701144 33 48 0.000339869 0.001221709 0.000525685 34 48 0.001178340 -0.001148381 0.001443384 35 48 -0.001217212 0.000307295 0.001015545 36 48 -0.000389024 -0.000422450 0.001168648 37 48 -0.000151730 0.000931826 0.002137383 38 52 -0.000218346 0.000064842 0.000091071 39 52 -0.000049294 -0.000193688 -0.000898738 40 48 0.000783102 0.000318911 0.001083144 41 52 -0.000150004 0.000232729 -0.000155487 ------------------------------------------------------------------- Cartesian Forces: Max 0.005418015 RMS 0.001339674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004254656 RMS 0.000631501 Search for a local minimum. Step number 22 out of a maximum of 100 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 22 DE= -8.67D-04 DEPred=-1.51D-03 R= 5.76D-01 SS= 1.41D+00 RLast= 4.92D-01 DXNew= 2.5227D+00 1.4746D+00 Trust test= 5.76D-01 RLast= 4.92D-01 DXMaxT set to 1.50D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00231 0.00236 0.00240 0.00255 0.00277 Eigenvalues --- 0.00299 0.00350 0.00457 0.00657 0.00749 Eigenvalues --- 0.01049 0.01117 0.01237 0.01287 0.01336 Eigenvalues --- 0.01484 0.01526 0.01965 0.02117 0.02207 Eigenvalues --- 0.02283 0.02465 0.02499 0.02509 0.02690 Eigenvalues --- 0.02780 0.03037 0.03263 0.03391 0.03419 Eigenvalues --- 0.03658 0.03918 0.04703 0.05078 0.05128 Eigenvalues --- 0.05515 0.05598 0.05701 0.05710 0.06161 Eigenvalues --- 0.06241 0.06343 0.06491 0.06521 0.06646 Eigenvalues --- 0.06673 0.06774 0.06842 0.06913 0.07025 Eigenvalues --- 0.07074 0.07135 0.07208 0.07266 0.07442 Eigenvalues --- 0.07459 0.07656 0.07698 0.07778 0.07805 Eigenvalues --- 0.07869 0.07980 0.08127 0.08192 0.08242 Eigenvalues --- 0.08295 0.08458 0.08660 0.08822 0.08998 Eigenvalues --- 0.09034 0.09776 0.09947 0.10026 0.10680 Eigenvalues --- 0.10971 0.11365 0.11698 0.12009 0.12515 Eigenvalues --- 0.12872 0.14320 0.14483 0.15056 0.15461 Eigenvalues --- 0.15661 0.15769 0.15901 0.16003 0.16072 Eigenvalues --- 0.16202 0.17066 0.18010 0.20363 0.20702 Eigenvalues --- 0.21856 0.22629 0.23731 0.24408 0.24908 Eigenvalues --- 0.25307 0.25517 0.27313 0.27587 0.28354 Eigenvalues --- 0.28621 0.28727 0.33586 0.36898 0.37188 Eigenvalues --- 0.37238 0.37390 0.38947 0.43196 0.54502 Eigenvalues --- 0.58989 0.84622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-3.59212028D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.76256 0.23744 Iteration 1 RMS(Cart)= 0.07342336 RMS(Int)= 0.00278198 Iteration 2 RMS(Cart)= 0.00450260 RMS(Int)= 0.00048375 Iteration 3 RMS(Cart)= 0.00001829 RMS(Int)= 0.00048357 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048357 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 7.25689 0.00079 -0.01186 0.02909 0.01730 7.27419 R2 5.68920 -0.00023 0.00326 0.00348 0.00674 5.69594 R3 5.60766 -0.00069 -0.00057 0.00191 0.00126 5.60893 R4 5.70047 0.00054 0.00650 0.00996 0.01646 5.71693 R5 5.62778 -0.00029 0.00829 -0.00702 0.00125 5.62902 R6 2.66448 0.00425 0.00242 0.00119 0.00327 2.66775 R7 2.64795 -0.00209 0.00022 -0.01213 -0.01220 2.63575 R8 2.05015 0.00066 0.00058 0.00139 0.00197 2.05212 R9 5.45838 0.00091 -0.00080 0.02386 0.02314 5.48152 R10 5.45881 0.00085 0.00201 0.01834 0.02042 5.47923 R11 5.46611 0.00101 0.00028 0.02570 0.02602 5.49213 R12 2.66379 0.00382 0.00240 0.00793 0.01032 2.67411 R13 2.80747 -0.00046 -0.00079 0.01315 0.01236 2.81983 R14 5.41949 0.00066 0.00122 0.01392 0.01516 5.43465 R15 5.41256 0.00073 0.00121 0.01475 0.01598 5.42855 R16 2.65329 -0.00346 -0.00108 -0.01909 -0.01984 2.63345 R17 2.04682 0.00109 0.00088 0.00154 0.00241 2.04923 R18 5.40733 0.00051 -0.00020 0.01532 0.01513 5.42246 R19 5.41538 0.00058 0.00115 0.01227 0.01343 5.42881 R20 2.68593 0.00075 0.00069 0.01188 0.01287 2.69879 R21 2.05048 0.00040 0.00007 0.00044 0.00052 2.05099 R22 5.40546 0.00080 0.00213 0.01336 0.01549 5.42095 R23 5.41062 0.00063 0.00156 0.01305 0.01460 5.42522 R24 2.68921 -0.00140 -0.00133 0.00044 -0.00088 2.68833 R25 3.41122 -0.00079 -0.00056 -0.01140 -0.01196 3.39927 R26 5.43146 0.00002 0.00049 0.00884 0.00932 5.44077 R27 5.43528 -0.00003 -0.00077 0.00712 0.00634 5.44163 R28 2.05038 0.00044 0.00043 0.00016 0.00059 2.05097 R29 5.41662 0.00021 0.00074 0.01254 0.01326 5.42989 R30 5.42387 0.00020 0.00101 0.01071 0.01173 5.43560 R31 5.41126 -0.00009 -0.00082 0.00925 0.00843 5.41969 R32 5.40690 -0.00010 -0.00049 0.01139 0.01087 5.41777 R33 2.35290 -0.00085 -0.00031 0.00162 0.00130 2.35421 R34 2.62730 -0.00183 -0.00046 -0.00633 -0.00679 2.62051 R35 5.61787 -0.00048 0.00685 -0.01420 -0.00735 5.61053 R36 5.44524 -0.00019 -0.00604 0.01311 0.00700 5.45225 R37 5.61213 0.00027 0.00601 -0.00342 0.00256 5.61468 R38 5.44956 -0.00028 -0.00529 0.01207 0.00681 5.45638 R39 1.85855 -0.00038 0.00031 0.00055 0.00086 1.85942 R40 5.44751 0.00028 -0.00065 -0.00292 -0.00362 5.44388 R41 7.72471 0.00073 -0.01181 0.02985 0.01820 7.74291 R42 5.43843 0.00008 -0.00223 0.00199 -0.00031 5.43812 R43 5.62080 -0.00019 0.00543 -0.00502 0.00042 5.62122 R44 5.44382 -0.00027 -0.00445 0.00985 0.00534 5.44916 R45 5.61181 -0.00030 0.00448 -0.00532 -0.00085 5.61096 R46 5.44077 -0.00027 -0.00401 0.00752 0.00345 5.44422 R47 5.63581 0.00011 0.00509 -0.00378 0.00129 5.63709 R48 5.43761 -0.00036 -0.00477 0.01036 0.00561 5.44322 R49 5.63695 -0.00042 0.00576 -0.01230 -0.00655 5.63040 R50 5.43844 -0.00025 -0.00551 0.01325 0.00768 5.44611 R51 5.47389 -0.00017 -0.00460 0.00311 -0.00156 5.47233 R52 7.69475 0.00092 -0.01214 0.02859 0.01664 7.71139 R53 5.45598 -0.00011 -0.00456 0.00477 0.00013 5.45611 R54 5.45074 0.00029 -0.00367 0.00823 0.00447 5.45521 R55 5.47230 0.00040 -0.00202 0.00099 -0.00108 5.47122 A1 1.65126 -0.00023 0.00310 -0.01397 -0.01085 1.64041 A2 1.66138 -0.00015 0.00102 -0.00688 -0.00584 1.65554 A3 2.80319 -0.00003 0.00234 -0.00166 0.00064 2.80383 A4 1.64192 -0.00011 -0.00102 -0.00107 -0.00212 1.63980 A5 2.08768 -0.00015 0.00024 -0.00126 -0.00108 2.08660 A6 1.23304 0.00019 0.00188 0.00212 0.00408 1.23712 A7 2.08098 0.00030 0.00062 0.00269 0.00328 2.08426 A8 1.79765 0.00014 -0.00164 0.00247 0.00085 1.79850 A9 2.08084 -0.00002 -0.00175 0.00465 0.00281 2.08365 A10 1.44798 0.00020 -0.00295 0.01621 0.01317 1.46115 A11 2.09832 -0.00076 -0.00036 -0.00130 -0.00403 2.09429 A12 2.07467 0.00077 -0.00002 0.00397 0.00551 2.08018 A13 2.10950 0.00004 0.00027 -0.00290 -0.00106 2.10844 A14 1.76357 0.00010 -0.00522 0.01350 0.00823 1.77180 A15 1.77534 0.00003 -0.00452 0.01125 0.00668 1.78202 A16 1.77264 0.00010 -0.00645 0.01642 0.00994 1.78258 A17 2.02686 -0.00010 0.00321 -0.00856 -0.00525 2.02161 A18 2.02649 0.00010 0.00290 -0.00691 -0.00392 2.02256 A19 2.02904 -0.00015 0.00387 -0.01127 -0.00727 2.02177 A20 2.09826 -0.00042 -0.00031 -0.00109 -0.00496 2.09330 A21 2.06212 0.00066 0.00127 -0.00067 0.00055 2.06267 A22 2.12279 -0.00024 -0.00102 0.00134 0.00026 2.12306 A23 2.13906 0.00005 0.00201 -0.00345 -0.00136 2.13770 A24 2.14195 0.00000 0.00265 -0.00559 -0.00285 2.13911 A25 1.91612 0.00002 -0.00111 0.00228 0.00116 1.91728 A26 2.09334 -0.00076 -0.00014 0.00382 0.00110 2.09444 A27 2.08225 0.00085 -0.00005 -0.00083 -0.00094 2.08131 A28 2.10710 -0.00006 0.00019 -0.00093 -0.00084 2.10626 A29 2.13592 0.00013 0.00190 -0.00336 -0.00135 2.13456 A30 2.13578 0.00007 0.00159 -0.00265 -0.00099 2.13479 A31 1.91437 -0.00016 0.00062 -0.00274 -0.00214 1.91223 A32 2.09879 0.00044 -0.00038 0.00161 -0.00292 2.09586 A33 2.10402 -0.00040 -0.00024 0.00650 0.00408 2.10809 A34 2.08038 -0.00004 0.00056 -0.00847 -0.00989 2.07049 A35 2.14373 -0.00006 0.00325 -0.00809 -0.00472 2.13901 A36 2.13374 0.00002 0.00253 -0.00470 -0.00205 2.13169 A37 1.92562 0.00006 0.00065 -0.00427 -0.00350 1.92212 A38 2.08193 0.00131 0.00152 -0.00603 -0.00622 2.07572 A39 2.07235 -0.00006 0.00004 0.00273 0.00365 2.07600 A40 2.12855 -0.00125 -0.00148 0.00325 0.00264 2.13119 A41 1.78223 0.00015 -0.00083 0.00380 0.00300 1.78523 A42 1.76908 0.00033 -0.00177 0.01029 0.00854 1.77762 A43 1.91482 -0.00060 0.00745 -0.01116 -0.00374 1.91108 A44 2.09515 0.00023 -0.00027 0.00823 0.00362 2.09877 A45 2.09515 0.00004 0.00084 -0.00174 -0.00179 2.09336 A46 2.09285 -0.00026 -0.00057 -0.00564 -0.00702 2.08583 A47 1.78014 0.00024 -0.00084 0.00513 0.00433 1.78447 A48 1.77284 0.00017 0.00040 0.00175 0.00221 1.77505 A49 1.86766 -0.00061 0.00867 -0.01514 -0.00646 1.86119 A50 2.14958 0.00059 0.00498 0.00056 0.00554 2.15511 A51 1.79277 0.00014 0.00188 -0.00242 -0.00042 1.79235 A52 1.79401 0.00014 0.00177 -0.00582 -0.00395 1.79006 A53 1.88349 -0.00080 0.01137 -0.02247 -0.01110 1.87239 A54 2.18277 0.00200 0.00209 0.01220 0.01427 2.19704 A55 1.98371 -0.00391 -0.00340 -0.01632 -0.01974 1.96397 A56 2.11670 0.00191 0.00132 0.00413 0.00543 2.12213 A57 1.51737 -0.00032 -0.00050 -0.00291 -0.00339 1.51398 A58 1.83704 -0.00049 -0.00510 0.00217 -0.00287 1.83417 A59 1.25688 0.00017 0.00266 0.00398 0.00667 1.26355 A60 1.51879 -0.00055 -0.00037 -0.00390 -0.00431 1.51448 A61 1.82829 -0.00068 -0.00500 0.00406 -0.00090 1.82739 A62 1.25384 0.00060 0.00520 0.00676 0.01204 1.26588 A63 1.94060 -0.00265 -0.00457 0.00003 -0.00454 1.93606 A64 2.17115 0.00064 -0.00584 0.00917 0.00336 2.17451 A65 2.24379 -0.00103 0.00897 -0.02127 -0.01222 2.23157 A66 1.79524 0.00033 -0.00490 0.01670 0.01172 1.80696 A67 2.16891 0.00051 -0.00614 0.01220 0.00601 2.17492 A68 1.76599 -0.00025 0.00187 -0.00574 -0.00390 1.76209 A69 2.24436 -0.00029 0.00995 -0.02298 -0.01290 2.23146 A70 1.78700 0.00011 0.00128 0.00039 0.00172 1.78872 A71 1.80143 -0.00023 -0.00454 0.01168 0.00710 1.80853 A72 1.51443 -0.00044 -0.00096 -0.00136 -0.00234 1.51209 A73 1.83417 -0.00051 -0.00488 0.00268 -0.00215 1.83202 A74 1.26030 0.00020 0.00245 0.00464 0.00718 1.26748 A75 1.50432 -0.00034 -0.00122 -0.00057 -0.00178 1.50254 A76 1.84089 -0.00049 -0.00505 0.00235 -0.00265 1.83824 A77 1.26244 0.00016 0.00204 0.00407 0.00618 1.26862 A78 1.49866 -0.00054 -0.00217 0.00180 -0.00040 1.49826 A79 1.82896 -0.00064 -0.00550 0.00541 -0.00019 1.82877 A80 1.25342 0.00066 0.00487 0.00751 0.01244 1.26586 A81 1.49898 -0.00039 -0.00260 0.00292 0.00031 1.49929 A82 1.83894 -0.00044 -0.00524 0.00267 -0.00259 1.83634 A83 1.25465 0.00028 0.00219 0.00643 0.00866 1.26330 A84 1.75352 -0.00012 0.00093 -0.00036 0.00052 1.75404 A85 2.21856 0.00046 -0.00646 0.01136 0.00485 2.22341 A86 2.21331 -0.00014 0.00993 -0.01995 -0.00992 2.20339 A87 1.78860 0.00008 0.00294 -0.00259 0.00040 1.78899 A88 1.78834 -0.00027 -0.00395 0.01061 0.00662 1.79496 A89 2.19688 0.00055 -0.00704 0.01285 0.00578 2.20267 A90 1.76796 -0.00019 0.00226 -0.00446 -0.00223 1.76573 A91 2.23843 -0.00035 0.01102 -0.02267 -0.01154 2.22690 A92 1.78970 0.00008 0.00231 -0.00148 0.00086 1.79056 A93 1.78785 -0.00014 -0.00434 0.01121 0.00682 1.79467 A94 2.19593 0.00073 -0.00912 0.02123 0.01204 2.20797 A95 1.74437 -0.00015 0.00031 0.00007 0.00032 1.74470 A96 2.22441 -0.00044 0.01034 -0.02364 -0.01315 2.21126 A97 1.79143 0.00005 0.00201 -0.00019 0.00187 1.79330 A98 1.79281 -0.00021 -0.00331 0.00860 0.00524 1.79805 A99 2.19639 0.00084 -0.00901 0.01825 0.00919 2.20558 A100 2.23311 -0.00113 0.00909 -0.02085 -0.01165 2.22145 A101 1.78317 0.00027 -0.00395 0.01433 0.01030 1.79347 A102 2.39844 0.00101 0.01222 -0.00288 0.00928 2.40772 A103 2.40990 0.00151 0.01287 -0.00102 0.01158 2.42149 A104 1.57873 0.00072 0.00198 -0.00308 -0.00099 1.57773 A105 2.40323 0.00101 0.01241 -0.00306 0.00926 2.41249 D1 0.00504 -0.00008 -0.00026 -0.00084 -0.00109 0.00395 D2 2.09802 -0.00015 -0.00004 -0.00144 -0.00147 2.09655 D3 -2.08661 -0.00026 0.00041 -0.00371 -0.00328 -2.08988 D4 -2.09530 0.00012 -0.00116 0.00357 0.00239 -2.09291 D5 -0.00232 0.00006 -0.00094 0.00297 0.00201 -0.00031 D6 2.09624 -0.00005 -0.00049 0.00070 0.00020 2.09644 D7 0.69340 -0.00012 0.01391 -0.04694 -0.03309 0.66031 D8 2.78638 -0.00019 0.01413 -0.04754 -0.03346 2.75291 D9 -1.39825 -0.00030 0.01458 -0.04981 -0.03527 -1.43352 D10 2.09587 0.00018 0.00063 -0.00005 0.00061 2.09648 D11 -2.09433 0.00011 0.00085 -0.00066 0.00023 -2.09410 D12 0.00422 0.00000 0.00130 -0.00293 -0.00158 0.00265 D13 0.98325 -0.00020 0.00355 -0.00185 0.00167 0.98492 D14 -0.99359 0.00029 -0.00358 0.00561 0.00196 -0.99164 D15 2.70484 -0.00053 0.00661 -0.01826 -0.01163 2.69321 D16 0.72800 -0.00004 -0.00052 -0.01081 -0.01133 0.71666 D17 -1.93291 -0.00021 0.00561 -0.01379 -0.00807 -1.94098 D18 2.37343 0.00028 -0.00152 -0.00633 -0.00778 2.36565 D19 -0.71471 0.00001 0.00284 0.00701 0.00988 -0.70483 D20 -2.69155 0.00050 -0.00430 0.01446 0.01017 -2.68138 D21 0.95987 -0.00027 0.00525 -0.00924 -0.00395 0.95592 D22 -0.96719 0.00026 -0.00386 0.00482 0.00097 -0.96622 D23 -0.75590 0.00011 0.00099 0.01128 0.01225 -0.74365 D24 -2.68296 0.00063 -0.00813 0.02534 0.01717 -2.66579 D25 -2.06369 -0.00018 -0.00034 0.00765 0.00719 -2.05650 D26 2.29243 0.00035 -0.00945 0.02171 0.01211 2.30454 D27 2.66363 -0.00048 0.00437 -0.01367 -0.00932 2.65431 D28 0.73657 0.00004 -0.00475 0.00039 -0.00440 0.73217 D29 -2.35316 0.00024 -0.00979 0.04735 0.03759 -2.31558 D30 -1.61743 0.00015 0.00494 -0.00304 0.00196 -1.61548 D31 0.42738 -0.00003 0.00580 -0.00489 0.00091 0.42829 D32 2.49469 -0.00001 0.00348 0.00302 0.00642 2.50111 D33 0.97546 -0.00038 0.00579 -0.01227 -0.00649 0.96897 D34 -0.97932 0.00040 -0.00783 0.01474 0.00692 -0.97240 D35 2.67885 -0.00066 0.00888 -0.02864 -0.01978 2.65907 D36 0.72407 0.00012 -0.00474 -0.00163 -0.00637 0.71770 D37 -0.73960 -0.00014 0.00545 -0.00441 0.00106 -0.73854 D38 -2.69438 0.00063 -0.00817 0.02260 0.01447 -2.67991 D39 -2.50220 -0.00042 0.00887 -0.01600 -0.00712 -2.50932 D40 1.82621 0.00036 -0.00475 0.01101 0.00629 1.83250 D41 -0.01861 0.00059 0.00510 0.14566 0.15061 0.13200 D42 3.11817 0.00064 0.01170 0.04748 0.05919 -3.10582 D43 -3.12042 -0.00055 -0.01656 0.15229 0.13573 -2.98469 D44 0.01636 -0.00050 -0.00996 0.05411 0.04432 0.06068 D45 0.03400 -0.00113 -0.01370 -0.14074 -0.15426 -0.12026 D46 -3.11621 -0.00059 -0.00918 -0.02673 -0.03547 3.13150 D47 3.13501 0.00005 0.00840 -0.14734 -0.13899 2.99602 D48 -0.01520 0.00059 0.01293 -0.03333 -0.02020 -0.03541 D49 1.32867 0.00001 0.00489 -0.00871 -0.00387 1.32480 D50 -1.33446 -0.00017 -0.00471 0.00846 0.00375 -1.33071 D51 -0.57448 -0.00005 0.01209 -0.02664 -0.01455 -0.58903 D52 3.04558 -0.00023 0.00249 -0.00947 -0.00693 3.03864 D53 -3.05469 0.00022 -0.00468 0.01588 0.01115 -3.04353 D54 0.56537 0.00004 -0.01428 0.03305 0.01877 0.58414 D55 1.31421 0.00004 0.00594 -0.01265 -0.00671 1.30750 D56 -1.32041 -0.00003 -0.00487 0.00952 0.00468 -1.31573 D57 -3.07276 0.00013 -0.00167 0.00657 0.00486 -3.06790 D58 0.57580 0.00006 -0.01248 0.02875 0.01626 0.59206 D59 -0.59354 -0.00005 0.01479 -0.03433 -0.01954 -0.61308 D60 3.05502 -0.00011 0.00398 -0.01216 -0.00814 3.04688 D61 1.33617 0.00012 0.00890 -0.02121 -0.01235 1.32382 D62 -1.34530 0.00007 -0.01079 0.02631 0.01556 -1.32973 D63 -0.55831 -0.00009 0.01773 -0.04408 -0.02636 -0.58467 D64 3.04341 -0.00014 -0.00196 0.00345 0.00155 3.04496 D65 -3.03767 0.00016 0.00117 -0.00256 -0.00144 -3.03911 D66 0.56404 0.00011 -0.01852 0.04497 0.02648 0.59052 D67 -0.01101 0.00039 0.00648 -0.00566 0.00097 -0.01004 D68 -3.11884 -0.00063 -0.00981 -0.07501 -0.08449 3.07986 D69 3.13556 0.00033 -0.00032 0.09601 0.09563 -3.05199 D70 0.02773 -0.00068 -0.01662 0.02666 0.01017 0.03790 D71 -0.01658 0.00007 0.00896 0.07020 0.07924 0.06266 D72 3.12558 0.00006 0.00821 0.05987 0.06812 -3.08948 D73 3.12013 0.00012 0.01565 -0.02944 -0.01384 3.10630 D74 -0.02089 0.00011 0.01489 -0.03977 -0.02495 -0.04584 D75 -1.06568 0.00010 -0.00454 0.01245 0.00795 -1.05773 D76 0.16340 0.00026 -0.00115 0.01539 0.01435 0.17774 D77 1.65166 0.00026 0.00471 -0.00449 0.00030 1.65196 D78 2.88074 0.00041 0.00809 -0.00155 0.00669 2.88743 D79 1.06876 0.00013 0.00525 -0.01469 -0.00944 1.05932 D80 -0.15890 -0.00043 -0.00077 -0.01998 -0.02088 -0.17978 D81 -1.64774 -0.00003 -0.00384 0.00166 -0.00221 -1.64995 D82 -2.87540 -0.00060 -0.00987 -0.00363 -0.01364 -2.88904 D83 0.02494 -0.00082 -0.00934 -0.13778 -0.14690 -0.12195 D84 -3.11380 -0.00076 -0.01593 0.00918 -0.00611 -3.11991 D85 3.13229 0.00023 0.00720 -0.06742 -0.06020 3.07209 D86 -0.00646 0.00029 0.00061 0.07954 0.08059 0.07413 D87 -1.04344 0.00008 -0.00392 0.01318 0.00929 -1.03415 D88 0.18877 0.00023 -0.00091 0.01721 0.01642 0.20520 D89 1.64753 0.00019 0.00587 -0.00647 -0.00057 1.64696 D90 2.87974 0.00034 0.00888 -0.00244 0.00657 2.88631 D91 1.06373 -0.00014 0.00433 -0.01496 -0.01065 1.05307 D92 -0.16649 -0.00028 0.00172 -0.01865 -0.01702 -0.18351 D93 -1.62728 -0.00026 -0.00555 0.00492 -0.00068 -1.62796 D94 -2.85750 -0.00040 -0.00815 0.00122 -0.00706 -2.86455 D95 -0.00956 0.00026 0.00075 0.14139 0.14215 0.13260 D96 3.10433 0.00045 0.00567 0.13975 0.14540 -3.03345 D97 3.12923 0.00021 0.00726 -0.00356 0.00440 3.13363 D98 -0.04007 0.00039 0.01218 -0.00520 0.00765 -0.03242 D99 -1.07470 -0.00010 -0.01022 0.03078 0.02056 -1.05414 D100 0.14632 0.00053 -0.00483 0.03827 0.03351 0.17983 D101 1.65485 -0.00007 0.00770 -0.01174 -0.00402 1.65083 D102 2.87586 0.00057 0.01309 -0.00425 0.00893 2.88479 D103 1.07880 -0.00013 0.00934 -0.02741 -0.01812 1.06068 D104 -0.14186 -0.00039 0.00691 -0.03464 -0.02777 -0.16963 D105 -1.65352 -0.00015 -0.00863 0.01577 0.00708 -1.64644 D106 -2.87418 -0.00040 -0.01105 0.00854 -0.00257 -2.87675 D107 -0.01994 0.00066 0.01079 -0.00204 0.00900 -0.01094 D108 3.13026 0.00012 0.00628 -0.11593 -0.10930 3.02096 D109 -3.13290 0.00044 0.00570 -0.00033 0.00563 -3.12727 D110 0.01730 -0.00010 0.00119 -0.11422 -0.11266 -0.09537 D111 2.73197 -0.00020 -0.00084 -0.03955 -0.04038 2.69159 D112 -0.43810 0.00003 0.00423 -0.04139 -0.03717 -0.47528 D113 -1.63833 -0.00021 0.00158 -0.01558 -0.01397 -1.65231 D114 1.03134 -0.00029 -0.00527 0.00308 -0.00209 1.02925 D115 0.22765 0.00002 0.00173 -0.00617 -0.00440 0.22324 D116 2.89733 -0.00006 -0.00512 0.01249 0.00748 2.90480 D117 1.65242 0.00018 -0.00011 0.00737 0.00730 1.65972 D118 -0.32915 -0.00002 -0.00017 0.00537 0.00520 -0.32394 D119 -1.03287 0.00023 0.00362 0.00128 0.00477 -1.02811 D120 -0.22240 0.00006 -0.00079 0.00224 0.00145 -0.22095 D121 -2.20397 -0.00013 -0.00086 0.00024 -0.00064 -2.20462 D122 -2.90770 0.00012 0.00293 -0.00385 -0.00108 -2.90878 D123 0.37745 -0.00001 -0.00073 -0.00313 -0.00387 0.37358 D124 -1.62171 -0.00025 -0.00204 -0.00549 -0.00757 -1.62928 D125 1.07911 -0.00015 -0.00465 0.00366 -0.00088 1.07824 D126 2.23154 0.00008 0.00212 -0.00397 -0.00184 2.22970 D127 0.23238 -0.00016 0.00082 -0.00633 -0.00554 0.22684 D128 2.93320 -0.00006 -0.00180 0.00282 0.00115 2.93436 D129 1.64417 0.00030 0.00125 0.00681 0.00806 1.65223 D130 -0.35759 0.00005 0.00006 0.00568 0.00568 -0.35190 D131 -1.06645 0.00011 0.00369 -0.00074 0.00277 -1.06368 D132 -0.21510 0.00016 -0.00071 0.00517 0.00449 -0.21061 D133 -2.21686 -0.00009 -0.00190 0.00404 0.00211 -2.21475 D134 -2.92572 -0.00002 0.00173 -0.00238 -0.00081 -2.92653 D135 -1.63316 -0.00019 -0.00125 -0.00622 -0.00746 -1.64062 D136 0.34975 0.00011 -0.00284 0.00434 0.00154 0.35129 D137 1.04563 0.00004 -0.00872 0.01561 0.00710 1.05273 D138 0.25437 -0.00026 0.00571 -0.02138 -0.01575 0.23861 D139 2.23728 0.00004 0.00412 -0.01082 -0.00676 2.23052 D140 2.93315 -0.00003 -0.00176 0.00045 -0.00120 2.93196 D141 1.63384 0.00005 0.00007 0.01412 0.01416 1.64800 D142 -1.04108 0.00003 0.01290 -0.02664 -0.01385 -1.05493 D143 -0.25283 0.00012 -0.00697 0.02695 0.01999 -0.23284 D144 -2.92775 0.00009 0.00585 -0.01381 -0.00802 -2.93577 D145 3.13891 0.00001 0.00122 0.00972 0.01092 -3.13335 D146 -0.00214 0.00001 0.00050 -0.00017 0.00035 -0.00179 D147 -0.48527 0.00000 -0.00097 0.00242 0.00141 -0.48385 D148 1.48610 0.00003 -0.00069 0.00159 0.00088 1.48698 D149 2.29474 -0.00010 -0.00027 -0.00086 -0.00112 2.29362 D150 -2.35488 0.00044 0.00467 -0.00030 0.00431 -2.35057 D151 -0.38351 0.00047 0.00495 -0.00113 0.00377 -0.37974 D152 0.42513 0.00033 0.00537 -0.00358 0.00177 0.42690 D153 0.35843 -0.00014 -0.00947 -0.00670 -0.01614 0.34230 D154 1.78196 -0.00026 -0.00736 -0.00940 -0.01666 1.76530 D155 0.47824 -0.00012 -0.00040 0.00319 0.00276 0.48100 D156 -2.29013 0.00029 0.00137 -0.00299 -0.00162 -2.29175 D157 2.33850 -0.00073 -0.00632 0.00787 0.00149 2.33999 D158 -0.42986 -0.00032 -0.00455 0.00169 -0.00289 -0.43275 D159 -0.37885 0.00059 0.01376 0.02411 0.03788 -0.34097 D160 -1.80620 0.00076 0.01085 0.02777 0.03852 -1.76768 D161 -1.09409 -0.00057 0.01228 -0.02854 -0.01633 -1.11042 D162 1.65256 -0.00048 0.00543 -0.01227 -0.00680 1.64577 D163 -0.02944 0.00004 0.00082 -0.00166 -0.00082 -0.03027 D164 2.27471 0.00053 -0.00465 0.00972 0.00502 2.27973 D165 -2.28319 -0.00046 0.00627 -0.01283 -0.00651 -2.28971 D166 0.02096 0.00003 0.00079 -0.00146 -0.00067 0.02029 D167 -0.49178 -0.00011 0.00017 -0.00269 -0.00259 -0.49436 D168 1.49987 0.00002 0.00125 -0.00278 -0.00156 1.49831 D169 2.30721 -0.00006 0.00186 -0.00409 -0.00220 2.30501 D170 -2.35884 0.00030 0.00539 -0.00529 0.00000 -2.35884 D171 -0.36720 0.00043 0.00647 -0.00539 0.00103 -0.36616 D172 0.44015 0.00036 0.00708 -0.00669 0.00039 0.44054 D173 0.35095 -0.00015 -0.00990 -0.01114 -0.02102 0.32993 D174 1.77341 -0.00039 -0.00845 -0.01212 -0.02052 1.75289 D175 0.46767 0.00010 -0.00040 0.00464 0.00430 0.47197 D176 -1.51556 -0.00006 -0.00063 0.00102 0.00042 -1.51514 D177 -2.31656 0.00004 -0.00156 0.00385 0.00226 -2.31430 D178 2.34511 -0.00032 -0.00568 0.00665 0.00106 2.34616 D179 0.36187 -0.00049 -0.00591 0.00303 -0.00282 0.35905 D180 -0.43912 -0.00039 -0.00684 0.00586 -0.00098 -0.44010 D181 -0.35702 0.00015 0.00928 0.00812 0.01737 -0.33965 D182 -1.76660 0.00029 0.00814 0.00826 0.01632 -1.75027 D183 -0.45895 0.00011 0.00423 -0.01863 -0.01434 -0.47328 D184 2.31122 -0.00024 -0.00210 0.00535 0.00325 2.31447 D185 -2.32728 0.00072 0.01016 -0.02242 -0.01212 -2.33939 D186 0.44289 0.00037 0.00382 0.00156 0.00547 0.44835 D187 0.38479 -0.00064 -0.01109 -0.03305 -0.04416 0.34063 D188 1.78962 -0.00078 -0.00997 -0.03068 -0.04054 1.74909 D189 0.45595 0.00010 -0.00224 0.01051 0.00831 0.46426 D190 -1.50480 -0.00013 0.00046 -0.00086 -0.00038 -1.50518 D191 -2.31378 0.00003 -0.00011 0.00127 0.00114 -2.31264 D192 2.33459 -0.00028 -0.00728 0.01114 0.00390 2.33849 D193 0.37384 -0.00051 -0.00457 -0.00023 -0.00479 0.36906 D194 -0.43513 -0.00035 -0.00515 0.00189 -0.00327 -0.43840 D195 -0.37374 0.00023 0.00694 0.01993 0.02682 -0.34692 D196 -1.77556 0.00040 0.00714 0.01556 0.02264 -1.75292 D197 0.00561 -0.00013 0.00161 -0.00677 -0.00514 0.00047 D198 2.28165 0.00063 -0.00751 0.01671 0.00917 2.29082 D199 -2.28150 -0.00070 0.00739 -0.01842 -0.01098 -2.29248 D200 -0.00546 0.00006 -0.00174 0.00506 0.00333 -0.00213 D201 1.09308 0.00070 -0.01756 0.04599 0.02852 1.12160 D202 -1.66618 0.00046 -0.00488 0.00940 0.00445 -1.66173 Item Value Threshold Converged? Maximum Force 0.004255 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.465773 0.001800 NO RMS Displacement 0.073576 0.001200 NO Predicted change in Energy=-7.981017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.331846 -0.636602 2.226694 2 6 0 0.223533 0.857389 -3.418057 3 52 0 0.654147 0.295188 5.947618 4 6 0 1.122623 0.436708 -4.421848 5 48 0 3.533712 0.459164 6.256239 6 6 0 1.864944 -0.755773 -4.250385 7 48 0 -0.774958 2.815080 6.069259 8 6 0 1.717032 -1.507370 -3.086235 9 48 0 -0.635831 -1.957023 7.255338 10 6 0 0.933742 -1.003579 -2.003539 11 52 0 3.309609 -0.673708 1.761157 12 6 0 0.181712 0.188775 -2.194692 13 52 0 -1.233875 1.777344 1.497930 14 16 0 0.899645 -1.917501 -0.454567 15 52 0 -1.094874 -3.192692 2.777893 16 6 0 1.166462 1.209514 -5.697575 17 52 0 5.066515 2.690244 5.284877 18 8 0 0.520558 2.245331 -5.946356 19 52 0 5.205131 -1.870671 6.430647 20 8 0 2.039017 0.657618 -6.623338 21 48 0 4.212463 -2.579424 3.721387 22 1 0 -0.445741 1.688149 -3.620944 23 48 0 4.069260 1.980430 2.579995 24 1 0 2.508851 -1.099059 -5.052554 25 1 0 2.294779 -2.413240 -2.932713 26 52 0 -3.639218 2.959550 5.975240 27 52 0 0.345029 5.265438 5.072075 28 1 0 -0.503211 0.518785 -1.420156 29 52 0 0.629532 -4.517374 7.524729 30 52 0 -3.490563 -2.253888 7.322049 31 1 0 2.055176 1.188967 -7.451340 32 48 0 0.454796 3.904791 2.435280 33 48 0 -3.445448 1.613292 3.329787 34 48 0 -3.337368 -2.336934 4.347670 35 48 0 0.712787 -4.547728 4.543024 36 48 0 3.111232 4.672222 4.527884 37 48 0 3.362719 -4.073425 6.731339 38 52 0 3.139471 4.489294 1.520553 39 52 0 3.440944 -5.342171 3.987622 40 48 0 -4.533892 0.240672 6.324890 41 52 0 -5.407291 -0.494784 3.538121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.840116 0.000000 3 Te 3.849335 9.392410 0.000000 4 C 6.780887 1.411712 10.381007 0.000000 5 Cd 5.262117 10.232686 2.900694 10.946935 0.000000 6 C 6.657113 2.447303 10.323266 1.415080 10.707475 7 Cd 5.282464 9.738516 2.899482 10.923405 4.914259 8 C 5.559155 2.816510 9.273049 2.432411 9.718509 9 Cd 5.288400 11.071620 2.906309 12.049016 4.921509 10 C 4.288569 2.443042 8.061382 2.821049 8.781993 11 Te 3.014161 6.220319 5.051404 6.651727 4.641054 12 C 4.500272 1.394781 8.156699 2.430433 9.095452 13 Te 2.968116 5.209346 5.055802 6.511080 6.863599 14 S 3.025270 4.115752 6.778218 4.618586 7.590900 15 Te 2.978749 7.518720 5.027080 8.362183 6.845345 16 C 8.179167 2.491849 11.692262 1.492190 12.209037 17 Te 6.545034 10.126939 5.064041 10.716959 2.875891 18 O 8.668327 2.899466 12.053527 2.440845 12.695386 19 Te 6.553247 11.369063 5.063173 11.822331 2.872662 20 O 9.105631 3.689135 12.652200 2.394815 12.967537 21 Cd 4.589973 8.871015 5.087348 9.217182 4.014872 22 H 6.340661 1.085934 9.731776 2.160397 10.719384 23 Cd 4.576236 7.213006 5.083692 7.751873 4.014454 24 H 7.611877 3.423733 11.242225 2.162868 11.461553 25 H 5.799054 3.901619 9.428019 3.422525 9.706828 26 Te 6.538598 10.371787 5.052977 11.710649 7.601436 27 Te 6.552132 9.567027 5.056235 10.679693 5.888142 28 H 3.915579 2.152770 7.461472 3.414708 8.673370 29 Te 6.574054 12.198257 5.064449 12.942440 5.899938 30 Te 6.571839 11.782378 5.056231 12.901159 7.605066 31 H 9.998346 4.442098 13.501622 3.257817 13.806390 32 Cd 4.547843 6.603158 5.040386 7.713222 5.995982 33 Cd 4.532856 7.717915 5.039555 9.074109 7.655378 34 Cd 4.566486 9.120867 5.041834 10.221988 7.659800 35 Cd 4.561514 9.635012 5.042832 10.265549 5.996806 36 Cd 6.419039 9.275221 5.216448 10.099101 4.573353 37 Cd 6.425711 11.712286 5.199554 12.237357 4.560628 38 Te 5.886951 6.788468 6.585306 7.470158 6.230898 39 Te 5.908446 10.179899 6.586930 10.463710 6.229825 40 Cd 6.421855 10.859946 5.202024 12.146067 8.070854 41 Te 5.888773 9.051130 6.570446 10.337725 9.393600 6 7 8 9 10 6 C 0.000000 7 Cd 11.234550 0.000000 8 C 1.393564 10.426728 0.000000 9 Cd 11.835478 4.919259 10.615380 0.000000 10 C 2.444762 9.092408 1.428139 9.439250 0.000000 11 Te 6.183238 6.885860 5.169962 6.884724 4.463910 12 C 2.819808 8.723851 2.455396 9.725014 1.422602 13 Te 7.004462 4.710047 6.364886 6.888461 4.969143 14 S 4.085297 8.231763 2.786038 7.861418 1.798814 15 Te 8.005985 6.857752 6.718268 4.667452 5.636453 16 C 2.538620 12.033509 3.808371 13.455600 4.312521 17 Te 10.632324 5.895223 9.945578 7.615548 9.156700 18 O 3.700043 12.098676 4.867711 13.902580 5.125616 19 Te 11.246524 7.605809 10.142479 5.899527 9.493794 20 O 2.767469 13.178585 4.159561 14.373894 5.032271 21 Cd 8.507979 7.712818 7.329406 6.031762 6.782926 22 H 3.421727 9.761064 3.895490 11.472442 3.429922 23 Cd 7.681139 6.028105 7.057187 7.713641 6.304329 24 H 1.084406 12.239224 2.158727 12.732216 3.433158 25 H 2.160605 10.853300 1.085339 10.610985 2.168624 26 Te 12.192737 2.869442 11.434734 5.901836 10.013954 27 Te 11.201490 2.872803 10.691649 7.608723 9.471614 28 H 3.904210 7.838249 3.436657 9.022827 2.173192 29 Te 12.422930 7.606305 11.083110 2.868643 10.160079 30 Te 12.839277 5.885442 11.662278 2.870900 10.397324 31 H 3.750242 13.909008 5.141859 15.278258 5.978579 32 Cd 8.270882 3.988178 7.834020 7.667026 6.635104 33 Cd 9.553624 4.010051 8.806536 6.004252 7.380358 34 Cd 10.173036 6.006085 9.027629 3.987125 7.769046 35 Cd 9.645229 7.665097 8.273928 3.985871 7.447638 36 Cd 10.395882 4.574635 9.904846 8.088657 8.922761 37 Cd 11.569287 8.062893 10.279965 4.554354 9.571937 38 Te 7.901827 6.230286 7.694531 9.417837 6.888840 39 Te 9.559476 9.415296 8.229035 6.225536 7.810471 40 Cd 12.400582 4.563169 11.432365 4.570610 10.040215 41 Te 10.659003 6.230599 9.780767 6.222754 8.436680 11 12 13 14 15 11 Te 0.000000 12 C 5.116283 0.000000 13 Te 5.169157 4.261795 0.000000 14 S 3.502054 2.824866 4.692125 0.000000 15 Te 5.174795 6.147406 5.134090 4.006622 0.000000 16 C 7.985755 3.779131 7.606533 6.110528 9.814613 17 Te 5.178754 9.276993 7.407379 8.457857 8.880125 18 O 8.700882 4.291761 7.662535 6.901639 10.406451 19 Te 5.179755 10.191788 8.893847 8.120688 7.401379 20 O 8.584090 4.825174 8.827265 6.781087 10.631524 21 Cd 2.879133 7.675277 7.320368 5.371359 5.425321 22 H 6.974814 2.162409 5.179959 4.983645 8.073976 23 Cd 2.879586 6.412541 5.416211 5.869318 7.312225 24 H 6.873775 3.904032 8.074065 4.939724 8.870515 25 H 5.107668 3.432231 7.045778 2.886757 6.686428 26 Te 8.901980 9.435279 5.218198 9.259014 7.385580 27 Te 7.417840 8.865950 5.237771 9.079977 8.881247 28 H 5.106896 1.085327 3.260838 2.972518 5.634602 29 Te 7.428011 10.808123 8.911681 8.396515 5.221188 30 Te 8.925403 10.489069 7.433965 8.936601 5.222072 31 H 9.482260 5.669444 9.552669 7.742108 11.565421 32 Cd 5.437559 5.943062 2.873372 6.515228 7.272766 33 Cd 7.302174 6.760577 2.876398 6.757786 5.378408 34 Cd 7.323842 7.846377 5.428902 6.417919 2.867978 35 Cd 5.430497 8.253080 7.284821 5.650568 2.866958 36 Cd 6.022715 8.595139 6.036629 8.552215 9.089041 37 Cd 6.021927 10.390341 9.096634 7.896327 6.022919 38 Te 5.171404 6.406703 5.146002 7.068588 8.861348 39 Te 5.173871 8.912630 8.873556 6.157890 5.163076 40 Cd 9.120540 9.737704 6.045743 8.952210 6.016312 41 Te 8.897974 8.035506 5.171300 7.598889 5.143305 16 17 18 19 20 16 C 0.000000 17 Te 11.748073 0.000000 18 O 1.245793 12.124532 0.000000 19 Te 13.148846 4.704673 13.859181 0.000000 20 O 1.386715 12.454031 2.298881 13.668323 0.000000 21 Cd 10.599577 5.562671 11.418130 2.971163 11.055119 22 H 2.672207 10.521540 2.579094 12.067810 4.031177 23 Cd 8.805606 2.968963 9.239162 5.563156 9.516987 24 H 2.747284 11.303226 3.992134 11.820711 2.402920 25 H 4.694881 10.062647 5.825134 9.820237 4.807941 26 Te 12.744089 8.737215 12.646671 10.087663 14.009476 27 Te 11.537358 5.382317 11.426184 8.740158 12.684017 28 H 4.643408 8.983015 4.951318 9.996488 5.792694 29 Te 14.419253 8.755200 15.073691 5.397978 15.130598 30 Te 14.254601 10.090495 14.573353 8.749660 15.281589 31 H 1.966196 13.173201 2.394982 14.559985 0.983961 32 Cd 8.597344 5.555473 8.544586 8.478479 9.752561 33 Cd 10.145246 8.799756 10.108189 9.827810 11.404269 34 Cd 11.565843 9.837485 11.909983 8.805139 12.579184 35 Cd 11.756765 8.479005 12.498387 5.559758 12.391213 36 Cd 10.969617 2.885205 11.059435 7.128419 11.900271 37 Cd 13.682503 7.123370 14.447439 2.887391 14.229629 38 Te 8.170134 4.595673 8.224890 8.296091 9.067288 39 Te 11.912216 8.297292 12.836773 4.596960 12.270100 40 Cd 13.340628 9.962422 13.421981 9.965818 14.526995 41 Te 11.463723 11.085855 11.515334 11.085273 12.650327 21 22 23 24 25 21 Cd 0.000000 22 H 9.686117 0.000000 23 Cd 4.702718 7.676086 0.000000 24 H 9.059570 4.306698 8.376987 0.000000 25 H 6.926917 4.980512 7.269324 2.503322 0.000000 26 Te 9.869599 10.193209 8.479800 13.262100 11.976261 27 Te 8.850043 9.433498 5.556225 12.153067 11.262338 28 H 7.633607 2.492826 6.248608 4.988412 4.325893 29 Te 5.573011 12.801982 8.860225 13.168324 10.796227 30 Te 8.509251 12.023298 9.877624 13.800630 11.775216 31 H 11.986847 4.601707 10.262096 3.345902 5.783709 32 Cd 7.603893 6.511706 4.097372 9.237170 8.492256 33 Cd 8.739326 7.570766 7.560940 10.633633 9.401174 34 Cd 7.579642 9.384114 8.753424 11.138887 9.204937 35 Cd 4.098419 10.338216 7.598437 10.353467 7.933813 36 Cd 7.378992 9.378707 3.458010 11.200684 10.321380 37 Cd 3.466109 12.444672 7.374417 12.183434 9.863600 38 Te 7.480759 6.865504 2.877728 8.650613 8.257727 39 Te 2.880780 11.064447 7.483093 10.029834 7.601537 40 Cd 9.551434 10.850243 9.542810 13.447726 11.805812 41 Te 9.844743 8.979665 9.841225 11.697442 10.240803 26 27 28 29 30 26 Te 0.000000 27 Te 4.691167 0.000000 28 H 8.395460 8.086982 0.000000 29 Te 8.748002 10.089592 10.327486 0.000000 30 Te 5.386643 8.735812 9.645628 4.705276 0.000000 31 H 14.691295 13.280743 6.585566 16.089668 16.151207 32 Cd 5.494156 2.969191 5.219885 9.842047 8.796346 33 Cd 2.974623 5.544497 5.693562 8.472784 5.558352 34 Cd 5.549129 8.478258 7.032452 5.530309 2.979480 35 Cd 8.794908 9.834295 7.918821 2.983021 5.536500 36 Cd 7.113133 2.880960 8.105209 9.979408 9.968051 37 Cd 9.952967 9.953591 10.123274 2.880429 7.115274 38 Te 8.254391 4.585260 6.138554 11.111705 11.094377 39 Te 11.090442 11.103247 8.896698 4.592979 8.288648 40 Cd 2.883573 7.114892 8.735528 7.123171 2.881960 41 Te 4.582364 8.283861 7.047114 8.277529 4.591994 31 32 33 34 35 31 H 0.000000 32 Cd 10.377002 0.000000 33 Cd 12.110723 4.611183 0.000000 34 Cd 13.443517 7.549627 4.080692 0.000000 35 Cd 13.363250 8.715172 7.531336 4.618390 0.000000 36 Cd 12.519989 3.467650 7.333658 9.526026 9.526816 37 Cd 15.183900 9.516516 9.500550 7.320413 3.469268 38 Te 9.620952 2.895833 7.409849 9.825447 9.833203 39 Te 13.244847 9.840384 9.809873 7.423382 2.895247 40 Cd 15.300313 7.310393 3.469789 3.461953 7.323350 41 Te 13.389984 7.411921 2.887251 2.886774 7.408882 36 37 38 39 40 36 Cd 0.000000 37 Cd 9.022461 0.000000 38 Te 3.013022 10.026080 0.000000 39 Te 10.034374 3.023874 10.140760 0.000000 40 Cd 9.017526 9.007391 10.000646 10.011442 0.000000 41 Te 10.012133 9.995818 10.097462 10.099033 3.011611 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.481888 -0.038834 1.924730 2 6 0 -4.587817 0.770045 5.998306 3 52 0 0.687364 0.069353 -1.741129 4 6 0 -5.154982 -0.215387 6.835072 5 48 0 -0.377428 -2.428030 -2.762562 6 6 0 -4.451973 -1.417236 7.087635 7 48 0 -0.592530 2.481304 -2.716508 8 6 0 -3.206340 -1.632359 6.501000 9 48 0 3.577049 0.194840 -1.457221 10 6 0 -2.703891 -0.713258 5.530238 11 52 0 -1.848045 -2.709436 1.630328 12 6 0 -3.413623 0.497327 5.296660 13 52 0 -2.085261 2.452874 1.750650 14 16 0 -1.173790 -1.105793 4.669750 15 52 0 2.283471 0.076537 3.025833 16 6 0 -6.436338 0.102919 7.530372 17 52 0 -3.164349 -2.781971 -3.377824 18 8 0 -7.100058 1.148529 7.395552 19 52 0 0.825063 -4.972367 -2.185888 20 8 0 -6.852852 -0.918597 8.370610 21 48 0 0.287860 -4.388485 0.677381 22 1 0 -5.063808 1.743626 5.928831 23 48 0 -3.696646 -2.194503 -0.516655 24 1 0 -4.871205 -2.141385 7.777409 25 1 0 -2.665150 -2.557851 6.669934 26 52 0 0.349478 5.102844 -2.028146 27 52 0 -3.399452 2.594871 -3.317584 28 1 0 -2.983450 1.252266 4.646312 29 52 0 5.159812 -2.091890 -0.753769 30 52 0 4.933299 2.607560 -0.694700 31 1 0 -7.702156 -0.687595 8.810495 32 48 0 -3.831514 1.900301 -0.463290 33 48 0 -0.130330 4.339873 0.806645 34 48 0 3.343195 2.453278 1.820269 35 48 0 3.553055 -2.159930 1.758623 36 48 0 -4.308357 -0.137495 -3.228178 37 48 0 3.350359 -4.324897 -0.944644 38 52 0 -5.792995 -0.225155 -0.607784 39 52 0 2.804045 -4.949119 1.963225 40 48 0 2.924716 4.671343 -0.804646 41 52 0 2.320213 5.137269 2.108649 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0101984 0.0098528 0.0079403 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3913.3831574634 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15890 LenP2D= 42279. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7621 S= 0.5060 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) = -1160.84614078 A.U. after 18 cycles Convg = 0.6072D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7629 S= 0.5064 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7629, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15890 LenP2D= 42279. 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 -0.000721244 -0.000740461 -0.001412980 2 6 0.000783415 0.003875288 -0.000713316 3 52 0.000317748 -0.000002787 0.000325031 4 6 -0.005906890 -0.002087179 -0.008061055 5 48 -0.000442827 0.000059110 -0.000126168 6 6 -0.001774413 -0.000420014 -0.006735646 7 48 0.000100932 -0.000367417 -0.000066772 8 6 0.008489086 0.005972401 0.012899247 9 48 -0.000006696 0.000562765 -0.000130771 10 6 0.000201638 -0.000478335 -0.004317218 11 52 -0.000691767 0.000193341 0.000283257 12 6 -0.006908067 -0.007388498 0.001766866 13 52 0.000266671 -0.000516643 0.000213599 14 16 -0.000721127 -0.000479029 -0.000372151 15 52 0.000205511 0.000295749 -0.000313295 16 6 0.000749220 0.001884499 0.003613891 17 52 0.000047781 0.000556962 -0.000636588 18 8 0.000504916 -0.003043309 0.001270311 19 52 -0.000095296 -0.000952511 -0.000310191 20 8 0.001255387 -0.000947594 -0.001758923 21 48 0.000180949 0.000556089 -0.000037460 22 1 0.003308864 0.003002864 0.001515252 23 48 0.000466404 -0.000882806 0.000412496 24 1 0.000645906 0.000384640 0.000221119 25 1 -0.001786227 -0.001842024 -0.001554442 26 52 -0.000691014 -0.000346683 -0.000328529 27 52 0.000415308 0.000402274 -0.000727789 28 1 0.001790883 0.001626216 0.001652371 29 52 0.000850629 -0.000551029 -0.000762214 30 52 -0.000752673 0.000143233 -0.000685798 31 1 -0.000355086 0.000134499 0.000595601 32 48 -0.000624503 -0.000310402 0.000157434 33 48 0.000636724 0.000664377 0.000027943 34 48 0.001105408 -0.000714436 0.000625584 35 48 -0.000745044 0.000365875 0.000339213 36 48 -0.000486410 -0.001007354 -0.000735129 37 48 -0.000477200 0.000229375 -0.001548207 38 52 -0.000188768 0.000324760 0.002073367 39 52 -0.000196538 0.001348628 0.002507189 40 48 0.000735799 -0.000244188 -0.001105772 41 52 0.000512613 0.000739754 0.001940641 ------------------------------------------------------------------- Cartesian Forces: Max 0.012899247 RMS 0.002357546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005060240 RMS 0.000953915 Search for a local minimum. Step number 23 out of a maximum of 100 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= 2.00D-03 DEPred=-7.98D-04 R=-2.50D+00 Trust test=-2.50D+00 RLast= 5.10D-01 DXMaxT set to 7.50D-01 ITU= -1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00229 0.00249 0.00266 0.00272 0.00293 Eigenvalues --- 0.00346 0.00451 0.00656 0.00731 0.00981 Eigenvalues --- 0.01047 0.01216 0.01264 0.01333 0.01458 Eigenvalues --- 0.01473 0.01985 0.02077 0.02220 0.02280 Eigenvalues --- 0.02360 0.02376 0.02506 0.02526 0.02688 Eigenvalues --- 0.02823 0.03034 0.03246 0.03382 0.03397 Eigenvalues --- 0.03557 0.03826 0.04679 0.05062 0.05129 Eigenvalues --- 0.05517 0.05596 0.05695 0.05757 0.06191 Eigenvalues --- 0.06243 0.06295 0.06342 0.06509 0.06591 Eigenvalues --- 0.06722 0.06768 0.06859 0.06919 0.07006 Eigenvalues --- 0.07072 0.07132 0.07226 0.07300 0.07444 Eigenvalues --- 0.07459 0.07655 0.07683 0.07777 0.07804 Eigenvalues --- 0.07883 0.07985 0.08126 0.08193 0.08211 Eigenvalues --- 0.08318 0.08457 0.08626 0.08818 0.09031 Eigenvalues --- 0.09126 0.09590 0.09891 0.10007 0.10453 Eigenvalues --- 0.10957 0.11439 0.11691 0.11855 0.12340 Eigenvalues --- 0.12909 0.14440 0.14469 0.14965 0.15460 Eigenvalues --- 0.15661 0.15702 0.15745 0.15867 0.15933 Eigenvalues --- 0.16060 0.17329 0.17738 0.20593 0.20853 Eigenvalues --- 0.21910 0.22506 0.23503 0.24220 0.24780 Eigenvalues --- 0.25022 0.25346 0.26862 0.27420 0.27775 Eigenvalues --- 0.28380 0.28673 0.33263 0.36519 0.37188 Eigenvalues --- 0.37234 0.37320 0.39027 0.43637 0.54482 Eigenvalues --- 0.58967 0.84631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-1.19030936D-03. DidBck=T Rises=T RFO-DIIS coefs: 0.18855 0.45665 0.35480 Iteration 1 RMS(Cart)= 0.04652764 RMS(Int)= 0.00211893 Iteration 2 RMS(Cart)= 0.00260275 RMS(Int)= 0.00035086 Iteration 3 RMS(Cart)= 0.00001505 RMS(Int)= 0.00035081 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 7.27419 0.00052 -0.03177 0.03877 0.00742 7.28161 R2 5.69594 -0.00099 -0.00060 -0.00460 -0.00520 5.69074 R3 5.60893 -0.00127 -0.00188 -0.01073 -0.01272 5.59620 R4 5.71693 -0.00005 -0.00364 -0.00088 -0.00452 5.71241 R5 5.62902 -0.00099 0.01138 -0.01544 -0.00399 5.62503 R6 2.66775 0.00276 0.00096 0.01346 0.01417 2.68192 R7 2.63575 0.00442 0.01022 -0.00736 0.00297 2.63872 R8 2.05212 -0.00002 -0.00074 0.00127 0.00053 2.05265 R9 5.48152 -0.00024 -0.01996 0.01979 -0.00019 5.48132 R10 5.47923 -0.00006 -0.01357 0.01927 0.00572 5.48495 R11 5.49213 -0.00034 -0.02069 0.02404 0.00326 5.49539 R12 2.67411 0.00059 -0.00479 0.00809 0.00293 2.67705 R13 2.81983 -0.00414 -0.01121 -0.00428 -0.01549 2.80434 R14 5.43465 -0.00007 -0.01048 0.00856 -0.00187 5.43278 R15 5.42855 -0.00004 -0.01117 0.01003 -0.00113 5.42741 R16 2.63345 0.00506 0.01448 -0.01177 0.00261 2.63606 R17 2.04923 0.00010 -0.00065 0.00228 0.00164 2.05087 R18 5.42246 -0.00021 -0.01258 0.00834 -0.00423 5.41822 R19 5.42881 -0.00008 -0.00918 0.00649 -0.00267 5.42614 R20 2.69879 -0.00258 -0.00941 0.00066 -0.00849 2.69030 R21 2.05099 0.00037 -0.00031 0.00153 0.00122 2.05221 R22 5.42095 0.00006 -0.00938 0.00946 0.00010 5.42105 R23 5.42522 -0.00010 -0.00952 0.00763 -0.00190 5.42331 R24 2.68833 -0.00053 -0.00127 -0.00499 -0.00590 2.68242 R25 3.39927 0.00002 0.00887 -0.00936 -0.00049 3.39878 R26 5.44077 -0.00037 -0.00682 0.00374 -0.00310 5.43767 R27 5.44163 -0.00036 -0.00630 0.00084 -0.00552 5.43611 R28 2.05097 0.00054 0.00016 0.00167 0.00183 2.05280 R29 5.42989 -0.00030 -0.00965 0.00801 -0.00168 5.42820 R30 5.43560 -0.00028 -0.00801 0.00547 -0.00250 5.43310 R31 5.41969 -0.00041 -0.00806 0.00194 -0.00625 5.41344 R32 5.41777 -0.00047 -0.00955 0.00462 -0.00505 5.41271 R33 2.35421 -0.00305 -0.00152 -0.00220 -0.00372 2.35049 R34 2.62051 0.00167 0.00482 -0.00520 -0.00037 2.62014 R35 5.61053 -0.00110 0.01619 -0.02662 -0.01044 5.60008 R36 5.45225 -0.00005 -0.01471 0.01066 -0.00408 5.44816 R37 5.61468 -0.00139 0.00691 -0.01451 -0.00770 5.60698 R38 5.45638 -0.00034 -0.01344 0.00915 -0.00401 5.45236 R39 1.85942 -0.00043 -0.00024 -0.00090 -0.00114 1.85828 R40 5.44388 -0.00051 0.00196 -0.00237 -0.00063 5.44325 R41 7.74291 0.00009 -0.03241 0.03986 0.00770 7.75061 R42 5.43812 -0.00008 -0.00309 0.00180 -0.00141 5.43671 R43 5.62122 -0.00115 0.00778 -0.01921 -0.01146 5.60977 R44 5.44916 -0.00009 -0.01099 0.00922 -0.00171 5.44745 R45 5.61096 -0.00107 0.00738 -0.02117 -0.01384 5.59712 R46 5.44422 -0.00004 -0.00879 0.00678 -0.00204 5.44218 R47 5.63709 -0.00153 0.00657 -0.01634 -0.00992 5.62717 R48 5.44322 -0.00031 -0.01168 0.00755 -0.00389 5.43933 R49 5.63040 -0.00125 0.01392 -0.02548 -0.01171 5.61869 R50 5.44611 -0.00005 -0.01446 0.01116 -0.00326 5.44285 R51 5.47233 -0.00034 -0.00561 -0.00135 -0.00706 5.46527 R52 7.71139 0.00019 -0.03165 0.03846 0.00710 7.71849 R53 5.45611 -0.00035 -0.00692 0.00229 -0.00486 5.45125 R54 5.45521 -0.00004 -0.00911 0.00904 -0.00022 5.45499 R55 5.47122 -0.00047 -0.00214 0.00040 -0.00189 5.46933 A1 1.64041 -0.00008 0.01344 -0.01244 0.00098 1.64139 A2 1.65554 0.00002 0.00627 -0.00806 -0.00173 1.65381 A3 2.80383 0.00013 0.00298 -0.00447 -0.00104 2.80279 A4 1.63980 -0.00001 0.00020 -0.00084 -0.00068 1.63913 A5 2.08660 -0.00010 0.00124 0.00029 0.00169 2.08829 A6 1.23712 0.00017 -0.00050 -0.00283 -0.00326 1.23386 A7 2.08426 0.00015 -0.00173 -0.00052 -0.00209 2.08217 A8 1.79850 -0.00016 -0.00314 0.00485 0.00196 1.80047 A9 2.08365 -0.00003 -0.00490 0.00568 0.00076 2.08441 A10 1.46115 0.00009 -0.01509 0.01747 0.00219 1.46334 A11 2.09429 -0.00006 0.00273 -0.00132 0.00187 2.09616 A12 2.08018 -0.00017 -0.00451 0.00303 -0.00127 2.07891 A13 2.10844 0.00023 0.00127 -0.00250 -0.00105 2.10740 A14 1.77180 0.00007 -0.01447 0.01005 -0.00448 1.76732 A15 1.78202 -0.00004 -0.01217 0.00920 -0.00311 1.77891 A16 1.78258 0.00007 -0.01770 0.01272 -0.00511 1.77746 A17 2.02161 -0.00003 0.00905 -0.00601 0.00351 2.02512 A18 2.02256 -0.00001 0.00751 -0.00725 0.00095 2.02352 A19 2.02177 -0.00003 0.01169 -0.00828 0.00401 2.02578 A20 2.09330 0.00003 0.00356 -0.00019 0.00277 2.09607 A21 2.06267 0.00011 0.00145 -0.00016 0.00117 2.06384 A22 2.12306 0.00005 -0.00173 0.00206 0.00020 2.12325 A23 2.13770 0.00009 0.00411 -0.00339 0.00081 2.13851 A24 2.13911 -0.00003 0.00627 -0.00303 0.00340 2.14250 A25 1.91728 -0.00011 -0.00260 0.00026 -0.00217 1.91510 A26 2.09444 -0.00094 -0.00110 -0.00376 -0.00498 2.08946 A27 2.08131 0.00048 0.00068 0.00392 0.00472 2.08603 A28 2.10626 0.00054 0.00095 0.00036 0.00143 2.10769 A29 2.13456 0.00014 0.00394 -0.00390 0.00031 2.13488 A30 2.13479 0.00009 0.00317 -0.00305 0.00029 2.13508 A31 1.91223 -0.00028 0.00266 -0.00138 0.00138 1.91361 A32 2.09586 0.00081 0.00181 0.00579 0.00767 2.10353 A33 2.10809 -0.00068 -0.00367 0.00008 -0.00424 2.10385 A34 2.07049 0.00037 0.00886 -0.00290 0.00531 2.07579 A35 2.13901 -0.00010 0.00869 -0.00599 0.00331 2.14232 A36 2.13169 0.00003 0.00544 -0.00482 0.00128 2.13297 A37 1.92212 -0.00002 0.00380 -0.00581 -0.00130 1.92082 A38 2.07572 0.00159 0.00732 0.00054 0.00873 2.08445 A39 2.07600 -0.00013 -0.00291 0.00377 0.00030 2.07630 A40 2.13119 -0.00145 -0.00436 -0.00384 -0.00876 2.12243 A41 1.78523 -0.00002 -0.00367 0.00660 0.00292 1.78815 A42 1.77762 0.00019 -0.00957 0.01001 0.00036 1.77798 A43 1.91108 -0.00083 0.01416 -0.01684 -0.00268 1.90841 A44 2.09877 -0.00072 -0.00335 0.00292 -0.00260 2.09617 A45 2.09336 0.00057 0.00271 0.00399 0.00331 2.09667 A46 2.08583 0.00044 0.00484 0.00119 0.00270 2.08853 A47 1.78447 0.00010 -0.00477 0.00665 0.00189 1.78636 A48 1.77505 0.00007 -0.00119 0.00383 0.00263 1.77768 A49 1.86119 -0.00080 0.01820 -0.01980 -0.00159 1.85961 A50 2.15511 -0.00166 0.00294 -0.00032 0.00263 2.15774 A51 1.79235 0.00004 0.00315 -0.00197 0.00132 1.79367 A52 1.79006 -0.00006 0.00584 -0.00274 0.00326 1.79332 A53 1.87239 -0.00095 0.02599 -0.02771 -0.00140 1.87099 A54 2.19704 -0.00198 -0.00846 0.00724 -0.00127 2.19577 A55 1.96397 0.00145 0.01094 -0.01484 -0.00394 1.96002 A56 2.12213 0.00053 -0.00244 0.00771 0.00522 2.12736 A57 1.51398 -0.00023 0.00200 -0.00317 -0.00110 1.51288 A58 1.83417 -0.00036 -0.00530 -0.00017 -0.00533 1.82885 A59 1.26355 -0.00025 -0.00145 0.00443 0.00301 1.26656 A60 1.51448 -0.00036 0.00294 -0.00431 -0.00145 1.51304 A61 1.82739 -0.00010 -0.00675 0.00287 -0.00378 1.82361 A62 1.26588 -0.00018 -0.00200 0.01090 0.00906 1.27495 A63 1.93606 -0.00103 -0.00315 -0.01112 -0.01427 1.92179 A64 2.17451 0.00080 -0.01146 0.01288 0.00152 2.17603 A65 2.23157 0.00069 0.02332 -0.01455 0.00921 2.24078 A66 1.80696 -0.00155 -0.01683 0.00372 -0.01355 1.79342 A67 2.17492 0.00058 -0.01405 0.01584 0.00164 2.17656 A68 1.76209 -0.00029 0.00596 -0.00649 -0.00049 1.76160 A69 2.23146 0.00158 0.02533 -0.01124 0.01431 2.24577 A70 1.78872 0.00017 0.00052 -0.00168 -0.00108 1.78763 A71 1.80853 -0.00233 -0.01254 -0.00630 -0.01890 1.78962 A72 1.51209 -0.00033 0.00047 -0.00289 -0.00247 1.50962 A73 1.83202 -0.00041 -0.00555 0.00059 -0.00484 1.82717 A74 1.26748 -0.00018 -0.00216 0.00346 0.00143 1.26891 A75 1.50254 -0.00022 -0.00037 -0.00162 -0.00195 1.50059 A76 1.83824 -0.00039 -0.00540 -0.00004 -0.00534 1.83290 A77 1.26862 -0.00015 -0.00196 0.00226 0.00034 1.26896 A78 1.49826 -0.00035 -0.00292 0.00048 -0.00257 1.49569 A79 1.82877 -0.00006 -0.00807 0.00391 -0.00419 1.82458 A80 1.26586 -0.00006 -0.00282 0.01160 0.00867 1.27452 A81 1.49929 -0.00028 -0.00414 0.00108 -0.00318 1.49611 A82 1.83634 -0.00030 -0.00572 -0.00020 -0.00584 1.83050 A83 1.26330 -0.00018 -0.00375 0.00756 0.00372 1.26703 A84 1.75404 -0.00012 0.00096 -0.00364 -0.00270 1.75134 A85 2.22341 0.00054 -0.01358 0.01503 0.00133 2.22474 A86 2.20339 0.00179 0.02288 -0.00992 0.01318 2.21658 A87 1.78899 0.00004 0.00407 -0.00038 0.00376 1.79275 A88 1.79496 -0.00245 -0.01128 -0.00470 -0.01605 1.77892 A89 2.20267 0.00067 -0.01521 0.01695 0.00173 2.20440 A90 1.76573 -0.00020 0.00519 -0.00792 -0.00272 1.76301 A91 2.22690 0.00172 0.02583 -0.01332 0.01278 2.23967 A92 1.79056 0.00007 0.00276 0.00042 0.00314 1.79370 A93 1.79467 -0.00252 -0.01201 -0.00383 -0.01608 1.77859 A94 2.20797 0.00076 -0.02341 0.02528 0.00178 2.20975 A95 1.74470 -0.00019 0.00021 -0.00077 -0.00062 1.74408 A96 2.21126 0.00162 0.02612 -0.01225 0.01427 2.22554 A97 1.79330 0.00010 0.00149 -0.00167 0.00007 1.79336 A98 1.79805 -0.00248 -0.00919 -0.00910 -0.01834 1.77970 A99 2.20558 0.00095 -0.02092 0.02160 0.00075 2.20633 A100 2.22145 0.00068 0.02304 -0.01371 0.01016 2.23161 A101 1.79347 -0.00167 -0.01426 0.00131 -0.01307 1.78040 A102 2.40772 0.00043 0.01073 0.00097 0.01177 2.41949 A103 2.42149 -0.00002 0.00983 0.00193 0.01193 2.43341 A104 1.57773 0.00033 0.00377 -0.00076 0.00343 1.58116 A105 2.41249 0.00038 0.01104 0.00139 0.01257 2.42506 D1 0.00395 -0.00006 0.00050 -0.00050 -0.00002 0.00393 D2 2.09655 -0.00008 0.00114 -0.00005 0.00105 2.09760 D3 -2.08988 -0.00010 0.00327 -0.00089 0.00237 -2.08751 D4 -2.09291 0.00005 -0.00367 0.00198 -0.00164 -2.09456 D5 -0.00031 0.00003 -0.00303 0.00243 -0.00057 -0.00088 D6 2.09644 0.00001 -0.00090 0.00159 0.00075 2.09719 D7 0.66031 -0.00014 0.04764 -0.05464 -0.00711 0.65320 D8 2.75291 -0.00016 0.04827 -0.05419 -0.00603 2.74688 D9 -1.43352 -0.00018 0.05041 -0.05503 -0.00471 -1.43823 D10 2.09648 0.00008 0.00045 -0.00262 -0.00210 2.09438 D11 -2.09410 0.00006 0.00109 -0.00217 -0.00102 -2.09512 D12 0.00265 0.00004 0.00322 -0.00300 0.00030 0.00295 D13 0.98492 -0.00042 0.00395 -0.00509 -0.00117 0.98374 D14 -0.99164 0.00041 -0.00694 0.00757 0.00064 -0.99100 D15 2.69321 -0.00046 0.01932 -0.02163 -0.00236 2.69085 D16 0.71666 0.00037 0.00842 -0.00896 -0.00055 0.71611 D17 -1.94098 -0.00053 0.01494 -0.01749 -0.00231 -1.94329 D18 2.36565 0.00030 0.00404 -0.00482 -0.00050 2.36515 D19 -0.70483 -0.00038 -0.00378 0.00311 -0.00067 -0.70550 D20 -2.68138 0.00045 -0.01467 0.01578 0.00114 -2.68024 D21 0.95592 -0.00037 0.01105 -0.01059 0.00045 0.95637 D22 -0.96622 0.00044 -0.00656 0.00735 0.00076 -0.96546 D23 -0.74365 -0.00027 -0.00847 0.00849 0.00006 -0.74359 D24 -2.66579 0.00054 -0.02608 0.02643 0.00037 -2.66542 D25 -2.05650 -0.00036 -0.00634 0.00918 0.00263 -2.05387 D26 2.30454 0.00044 -0.02395 0.02712 0.00294 2.30748 D27 2.65431 -0.00037 0.01409 -0.01533 -0.00122 2.65310 D28 0.73217 0.00043 -0.00352 0.00262 -0.00090 0.73126 D29 -2.31558 0.00036 -0.04513 0.07443 0.02940 -2.28617 D30 -1.61548 0.00023 0.00580 0.01677 0.02254 -1.59293 D31 0.42829 0.00018 0.00792 0.01553 0.02354 0.45183 D32 2.50111 0.00017 -0.00001 0.02493 0.02477 2.52588 D33 0.96897 -0.00051 0.01391 -0.01440 -0.00041 0.96856 D34 -0.97240 0.00051 -0.01732 0.01696 -0.00041 -0.97281 D35 2.65907 -0.00059 0.02932 -0.02934 0.00005 2.65912 D36 0.71770 0.00043 -0.00191 0.00202 0.00004 0.71774 D37 -0.73854 -0.00053 0.00728 -0.00543 0.00188 -0.73667 D38 -2.67991 0.00050 -0.02395 0.02593 0.00187 -2.67804 D39 -2.50932 -0.00039 0.01903 -0.02065 -0.00159 -2.51091 D40 1.83250 0.00064 -0.01220 0.01071 -0.00160 1.83091 D41 0.13200 -0.00320 -0.11460 -0.02203 -0.13651 -0.00451 D42 -3.10582 -0.00101 -0.03055 -0.00223 -0.03273 -3.13855 D43 -2.98469 -0.00342 -0.13489 0.01394 -0.12109 -3.10578 D44 0.06068 -0.00123 -0.05085 0.03374 -0.01732 0.04336 D45 -0.12026 0.00321 0.10469 0.04397 0.14839 0.02814 D46 3.13150 0.00009 0.01507 -0.04128 -0.02664 3.10486 D47 2.99602 0.00343 0.12534 0.00748 0.13272 3.12874 D48 -0.03541 0.00031 0.03571 -0.07777 -0.04232 -0.07772 D49 1.32480 -0.00009 0.01044 -0.00814 0.00229 1.32709 D50 -1.33071 0.00006 -0.01009 0.00765 -0.00242 -1.33313 D51 -0.58903 -0.00007 0.02987 -0.02253 0.00722 -0.58180 D52 3.03864 0.00008 0.00935 -0.00674 0.00252 3.04116 D53 -3.04353 0.00003 -0.01604 0.00993 -0.00599 -3.04952 D54 0.58414 0.00018 -0.03656 0.02572 -0.01070 0.57344 D55 1.30750 -0.00006 0.01432 -0.01096 0.00334 1.31084 D56 -1.31573 0.00010 -0.01107 0.00929 -0.00180 -1.31753 D57 -3.06790 -0.00002 -0.00644 0.00392 -0.00239 -3.07029 D58 0.59206 0.00015 -0.03184 0.02417 -0.00753 0.58453 D59 -0.61308 -0.00011 0.03796 -0.02812 0.00962 -0.60346 D60 3.04688 0.00006 0.01256 -0.00787 0.00448 3.05136 D61 1.32382 -0.00010 0.02332 -0.01975 0.00343 1.32725 D62 -1.32973 0.00012 -0.02876 0.02405 -0.00468 -1.33441 D63 -0.58467 -0.00022 0.04789 -0.03623 0.01134 -0.57333 D64 3.04496 0.00000 -0.00419 0.00756 0.00323 3.04820 D65 -3.03911 -0.00012 0.00291 -0.00467 -0.00168 -3.04079 D66 0.59052 0.00010 -0.04916 0.03913 -0.00978 0.58074 D67 -0.01004 -0.00025 0.00890 -0.00879 0.00023 -0.00981 D68 3.07986 0.00144 0.05389 0.00249 0.05640 3.13626 D69 -3.05199 -0.00252 -0.07808 -0.02917 -0.10723 3.12397 D70 0.03790 -0.00084 -0.03309 -0.01788 -0.05105 -0.01315 D71 0.06266 -0.00175 -0.05090 -0.01599 -0.06693 -0.00427 D72 -3.08948 -0.00103 -0.04302 -0.00468 -0.04774 -3.13722 D73 3.10630 0.00048 0.03461 0.00404 0.03870 -3.13819 D74 -0.04584 0.00119 0.04250 0.01534 0.05788 0.01205 D75 -1.05773 0.00014 -0.01324 0.00895 -0.00426 -1.06199 D76 0.17774 -0.00014 -0.01337 0.01265 -0.00063 0.17711 D77 1.65196 0.00002 0.00679 -0.00576 0.00119 1.65315 D78 2.88743 -0.00026 0.00666 -0.00206 0.00482 2.89225 D79 1.05932 -0.00004 0.01550 -0.01104 0.00456 1.06388 D80 -0.17978 0.00025 0.01579 -0.02072 -0.00504 -0.18481 D81 -1.64995 0.00005 -0.00395 0.00379 -0.00014 -1.65009 D82 -2.88904 0.00033 -0.00367 -0.00589 -0.00974 -2.89879 D83 -0.12195 0.00339 0.10525 0.01714 0.12234 0.00038 D84 -3.11991 -0.00073 -0.01884 -0.00686 -0.02610 3.13717 D85 3.07209 0.00169 0.05961 0.00560 0.06535 3.13744 D86 0.07413 -0.00244 -0.06448 -0.01841 -0.08309 -0.00896 D87 -1.03415 0.00010 -0.01339 0.01074 -0.00265 -1.03680 D88 0.20520 -0.00012 -0.01468 0.01340 -0.00115 0.20405 D89 1.64696 0.00003 0.00922 -0.00759 0.00167 1.64863 D90 2.88631 -0.00019 0.00794 -0.00493 0.00317 2.88948 D91 1.05307 -0.00015 0.01511 -0.01324 0.00182 1.05490 D92 -0.18351 0.00002 0.01639 -0.01511 0.00118 -0.18233 D93 -1.62796 -0.00009 -0.00773 0.00536 -0.00250 -1.63047 D94 -2.86455 0.00007 -0.00645 0.00349 -0.00315 -2.86770 D95 0.13260 -0.00322 -0.11423 0.00503 -0.10959 0.02301 D96 -3.03345 -0.00263 -0.10952 0.02634 -0.08354 -3.11700 D97 3.13363 0.00073 0.00728 0.02875 0.03571 -3.11385 D98 -0.03242 0.00132 0.01200 0.05005 0.06175 0.02933 D99 -1.05414 0.00000 -0.03195 0.02662 -0.00507 -1.05920 D100 0.17983 -0.00016 -0.03441 0.03827 0.00394 0.18376 D101 1.65083 -0.00018 0.01477 -0.01230 0.00265 1.65348 D102 2.88479 -0.00034 0.01231 -0.00065 0.01165 2.89645 D103 1.06068 -0.00014 0.02866 -0.02298 0.00549 1.06617 D104 -0.16963 0.00008 0.03286 -0.03130 0.00156 -0.16807 D105 -1.64644 0.00008 -0.01864 0.01609 -0.00278 -1.64923 D106 -2.87675 0.00030 -0.01443 0.00777 -0.00671 -2.88346 D107 -0.01094 -0.00006 0.00882 -0.03472 -0.02635 -0.03729 D108 3.02096 0.00305 0.09808 0.05033 0.14791 -3.11431 D109 -3.12727 -0.00069 0.00394 -0.05684 -0.05324 3.10268 D110 -0.09537 0.00242 0.09320 0.02821 0.12102 0.02565 D111 2.69159 0.00016 0.03151 -0.03856 -0.00697 2.68462 D112 -0.47528 0.00082 0.03648 -0.01648 0.01992 -0.45535 D113 -1.65231 -0.00020 0.01370 -0.01140 0.00248 -1.64982 D114 1.02925 -0.00078 -0.00618 -0.00383 -0.00961 1.01965 D115 0.22324 -0.00028 0.00616 -0.00306 0.00326 0.22650 D116 2.90480 -0.00086 -0.01372 0.00451 -0.00883 2.89597 D117 1.65972 0.00008 -0.00608 0.00598 0.00005 1.65977 D118 -0.32394 -0.00020 -0.00447 0.00549 0.00105 -0.32290 D119 -1.02811 0.00115 0.00154 0.01257 0.01398 -1.01413 D120 -0.22095 0.00029 -0.00237 -0.00014 -0.00246 -0.22341 D121 -2.20462 0.00001 -0.00076 -0.00063 -0.00147 -2.20609 D122 -2.90878 0.00136 0.00526 0.00645 0.01147 -2.89732 D123 0.37358 0.00009 0.00205 -0.00247 -0.00049 0.37309 D124 -1.62928 -0.00015 0.00310 -0.00693 -0.00390 -1.63318 D125 1.07824 -0.00109 -0.00624 -0.00668 -0.01267 1.06557 D126 2.22970 -0.00005 0.00466 -0.00201 0.00258 2.23229 D127 0.22684 -0.00029 0.00572 -0.00648 -0.00083 0.22602 D128 2.93436 -0.00123 -0.00363 -0.00622 -0.00959 2.92476 D129 1.65223 0.00017 -0.00468 0.00759 0.00287 1.65510 D130 -0.35190 -0.00012 -0.00452 0.00470 0.00009 -0.35181 D131 -1.06368 0.00114 0.00326 0.00899 0.01193 -1.05175 D132 -0.21061 0.00028 -0.00470 0.00498 0.00031 -0.21030 D133 -2.21475 -0.00001 -0.00455 0.00210 -0.00247 -2.21721 D134 -2.92653 0.00125 0.00324 0.00638 0.00937 -2.91716 D135 -1.64062 -0.00010 0.00419 -0.00655 -0.00221 -1.64283 D136 0.35129 0.00026 -0.00549 0.00376 -0.00174 0.34955 D137 1.05273 -0.00103 -0.01879 0.00417 -0.01392 1.03881 D138 0.23861 -0.00047 0.02131 -0.01965 0.00143 0.24005 D139 2.23052 -0.00010 0.01163 -0.00934 0.00190 2.23242 D140 2.93196 -0.00140 -0.00166 -0.00893 -0.01028 2.92168 D141 1.64800 0.00009 -0.01138 0.01231 0.00045 1.64845 D142 -1.05493 0.00061 0.03050 -0.01899 0.01070 -1.04423 D143 -0.23284 0.00039 -0.02664 0.02481 -0.00183 -0.23467 D144 -2.93577 0.00091 0.01525 -0.00648 0.00842 -2.92735 D145 -3.13335 -0.00031 -0.00704 0.00739 0.00034 -3.13301 D146 -0.00179 0.00036 0.00046 0.01815 0.01862 0.01683 D147 -0.48385 -0.00013 -0.00260 0.00278 0.00020 -0.48366 D148 1.48698 -0.00006 -0.00174 0.00119 -0.00049 1.48649 D149 2.29362 -0.00029 0.00051 -0.00513 -0.00456 2.28906 D150 -2.35057 0.00013 0.00348 0.00254 0.00593 -2.34464 D151 -0.37974 0.00020 0.00434 0.00095 0.00524 -0.37450 D152 0.42690 -0.00003 0.00658 -0.00536 0.00117 0.42808 D153 0.34230 0.00063 -0.00106 -0.00354 -0.00455 0.33775 D154 1.76530 0.00043 0.00252 -0.00553 -0.00289 1.76241 D155 0.48100 0.00015 -0.00284 0.00166 -0.00145 0.47955 D156 -2.29175 0.00025 0.00336 0.00047 0.00386 -2.28789 D157 2.33999 0.00019 -0.01065 0.00452 -0.00632 2.33367 D158 -0.43275 0.00030 -0.00446 0.00334 -0.00101 -0.43377 D159 -0.34097 -0.00091 -0.01017 0.03437 0.02419 -0.31678 D160 -1.76768 -0.00049 -0.01504 0.03672 0.02165 -1.74603 D161 -1.11042 0.00161 0.03160 -0.01003 0.02129 -1.08913 D162 1.64577 0.00151 0.01363 -0.00059 0.01316 1.65892 D163 -0.03027 0.00009 0.00190 -0.00188 0.00005 -0.03022 D164 2.27973 0.00066 -0.01103 0.01307 0.00197 2.28170 D165 -2.28971 -0.00050 0.01466 -0.01587 -0.00109 -2.29080 D166 0.02029 0.00007 0.00173 -0.00092 0.00083 0.02112 D167 -0.49436 -0.00025 0.00235 -0.00152 0.00088 -0.49349 D168 1.49831 -0.00007 0.00313 -0.00224 0.00099 1.49930 D169 2.30501 -0.00033 0.00457 -0.00597 -0.00135 2.30366 D170 -2.35884 0.00004 0.00805 -0.00260 0.00538 -2.35345 D171 -0.36616 0.00022 0.00883 -0.00332 0.00550 -0.36067 D172 0.44054 -0.00004 0.01027 -0.00705 0.00315 0.44369 D173 0.32993 0.00066 0.00226 -0.00886 -0.00656 0.32337 D174 1.75289 0.00039 0.00402 -0.01114 -0.00709 1.74580 D175 0.47197 0.00022 -0.00408 0.00381 -0.00030 0.47167 D176 -1.51514 0.00004 -0.00128 0.00049 -0.00084 -1.51599 D177 -2.31430 0.00028 -0.00416 0.00591 0.00170 -2.31259 D178 2.34616 -0.00009 -0.00934 0.00395 -0.00534 2.34083 D179 0.35905 -0.00027 -0.00654 0.00063 -0.00589 0.35316 D180 -0.44010 -0.00004 -0.00942 0.00605 -0.00334 -0.44344 D181 -0.33965 -0.00057 -0.00023 0.00473 0.00448 -0.33517 D182 -1.75027 -0.00042 -0.00108 0.00575 0.00459 -1.74569 D183 -0.47328 -0.00012 0.01796 -0.01763 0.00111 -0.47218 D184 2.31447 -0.00020 -0.00578 0.00304 -0.00293 2.31153 D185 -2.33939 -0.00019 0.02501 -0.01962 0.00614 -2.33325 D186 0.44835 -0.00027 0.00127 0.00105 0.00210 0.45045 D187 0.34063 0.00086 0.01926 -0.04315 -0.02379 0.31684 D188 1.74909 0.00048 0.01800 -0.04034 -0.02237 1.72671 D189 0.46426 0.00023 -0.01010 0.01041 -0.00005 0.46421 D190 -1.50518 -0.00002 0.00100 -0.00113 -0.00026 -1.50543 D191 -2.31264 0.00029 -0.00109 0.00458 0.00345 -2.30918 D192 2.33849 0.00004 -0.01405 0.00849 -0.00579 2.33270 D193 0.36906 -0.00021 -0.00295 -0.00305 -0.00599 0.36306 D194 -0.43840 0.00010 -0.00504 0.00266 -0.00228 -0.44069 D195 -0.34692 -0.00064 -0.01140 0.01783 0.00629 -0.34062 D196 -1.75292 -0.00039 -0.00770 0.01409 0.00644 -1.74648 D197 0.00047 -0.00012 0.00658 -0.00596 0.00068 0.00115 D198 2.29082 0.00068 -0.01867 0.02109 0.00241 2.29323 D199 -2.29248 -0.00081 0.01995 -0.02146 -0.00141 -2.29389 D200 -0.00213 -0.00001 -0.00530 0.00559 0.00031 -0.00182 D201 1.12160 -0.00149 -0.04938 0.02725 -0.02166 1.09994 D202 -1.66173 -0.00148 -0.01091 -0.00357 -0.01480 -1.67653 Item Value Threshold Converged? Maximum Force 0.005060 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.407156 0.001800 NO RMS Displacement 0.046761 0.001200 NO Predicted change in Energy=-2.902332D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.306439 -0.640265 2.219750 2 6 0 0.321131 0.921896 -3.380005 3 52 0 0.645817 0.297351 5.941757 4 6 0 1.116344 0.414076 -4.440151 5 48 0 3.527835 0.465789 6.222884 6 6 0 1.809514 -0.811491 -4.284113 7 48 0 -0.794799 2.814338 6.059906 8 6 0 1.716291 -1.510271 -3.080416 9 48 0 -0.629281 -1.967368 7.246300 10 6 0 0.929881 -1.001741 -2.008166 11 52 0 3.278677 -0.671053 1.736594 12 6 0 0.215305 0.212373 -2.182016 13 52 0 -1.269348 1.762702 1.503899 14 16 0 0.869882 -1.917605 -0.461429 15 52 0 -1.104440 -3.200090 2.782845 16 6 0 1.202951 1.203645 -5.693672 17 52 0 5.048996 2.698656 5.240312 18 8 0 0.632015 2.286835 -5.912374 19 52 0 5.211098 -1.855237 6.390856 20 8 0 2.004937 0.593060 -6.645740 21 48 0 4.205563 -2.567853 3.691840 22 1 0 -0.230284 1.845848 -3.528730 23 48 0 4.037690 1.982238 2.548480 24 1 0 2.410963 -1.193654 -5.102665 25 1 0 2.238751 -2.453026 -2.947708 26 52 0 -3.657947 2.946843 5.984625 27 52 0 0.311644 5.265693 5.054166 28 1 0 -0.365474 0.617099 -1.358043 29 52 0 0.645414 -4.523316 7.514044 30 52 0 -3.481213 -2.276044 7.332872 31 1 0 2.046007 1.145786 -7.458023 32 48 0 0.413677 3.899003 2.428447 33 48 0 -3.469340 1.597016 3.347439 34 48 0 -3.339353 -2.356753 4.364073 35 48 0 0.712733 -4.550790 4.537159 36 48 0 3.075151 4.667941 4.506967 37 48 0 3.375307 -4.055020 6.730844 38 52 0 3.098187 4.508214 1.541604 39 52 0 3.448749 -5.329529 4.003829 40 48 0 -4.525703 0.222570 6.352200 41 52 0 -5.424766 -0.506866 3.614561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.813589 0.000000 3 Te 3.853263 9.348301 0.000000 4 C 6.791307 1.419209 10.393220 0.000000 5 Cd 5.256028 10.134420 2.900592 10.932441 0.000000 6 C 6.677483 2.457097 10.351431 1.416632 10.722922 7 Cd 5.281459 9.692191 2.902509 10.939146 4.922134 8 C 5.553049 2.819869 9.263532 2.431445 9.681833 9 Cd 5.282327 11.053030 2.908033 12.053696 4.924352 10 C 4.288895 2.439856 8.060373 2.820258 8.755181 11 Te 3.011409 6.120797 5.055012 6.633654 4.634791 12 C 4.484511 1.396353 8.135616 2.439617 9.037666 13 Te 2.961384 5.204719 5.050712 6.545384 6.853012 14 S 3.022878 4.108769 6.779161 4.618193 7.577950 15 Te 2.976636 7.550082 5.027347 8.376499 6.835972 16 C 8.174716 2.491996 11.683962 1.483993 12.163627 17 Te 6.539422 9.990969 5.064215 10.695626 2.874904 18 O 8.649009 2.893545 12.019928 2.430894 12.608191 19 Te 6.552096 11.273596 5.067259 11.799470 2.872064 20 O 9.110593 3.688951 12.664112 2.384587 12.959047 21 Cd 4.591929 8.790799 5.093458 9.195893 4.008551 22 H 6.286004 1.086215 9.636157 2.166579 10.541442 23 Cd 4.572507 7.077011 5.085074 7.735267 4.007594 24 H 7.638915 3.436642 11.283532 2.167892 11.500836 25 H 5.807112 3.905669 9.440582 3.421616 9.709839 26 Te 6.538959 10.374477 5.054110 11.742432 7.605778 27 Te 6.550899 9.487039 5.058054 10.692417 5.894817 28 H 3.851368 2.157002 7.376451 3.425841 8.523567 29 Te 6.574385 12.183423 5.070593 12.942271 5.904795 30 Te 6.570091 11.808911 5.058650 12.922010 7.607659 31 H 9.993767 4.433459 13.499425 3.241486 13.777715 32 Cd 4.545328 6.527622 5.036778 7.734086 5.990216 33 Cd 4.531403 7.751256 5.035288 9.114516 7.649073 34 Cd 4.564674 9.171664 5.041323 10.249150 7.653770 35 Cd 4.563734 9.632504 5.047954 10.266688 5.994375 36 Cd 6.408914 9.155426 5.202148 10.098674 4.561510 37 Cd 6.436495 11.675913 5.197683 12.242011 4.551813 38 Te 5.895810 6.692978 6.565580 7.514722 6.200015 39 Te 5.919987 10.167759 6.578280 10.475204 6.206139 40 Cd 6.416480 10.894800 5.188321 12.179664 8.058247 41 Te 5.900000 9.164095 6.550922 10.416939 9.375418 6 7 8 9 10 6 C 0.000000 7 Cd 11.266225 0.000000 8 C 1.394944 10.418892 0.000000 9 Cd 11.842051 4.929466 10.599609 0.000000 10 C 2.447424 9.090147 1.423644 9.434435 0.000000 11 Te 6.198958 6.887103 5.133120 6.878184 4.432767 12 C 2.829949 8.701713 2.455114 9.713790 1.419477 13 Te 7.043220 4.699823 6.375134 6.877374 4.981301 14 S 4.088925 8.227410 2.782341 7.852328 1.798556 15 Te 8.008646 6.856264 6.722339 4.654870 5.650220 16 C 2.532893 12.030459 3.802363 13.448244 4.303632 17 Te 10.655048 5.902123 9.902349 7.618306 9.121430 18 O 3.692880 12.068536 4.859388 13.886677 5.113345 19 Te 11.252339 7.614805 10.101369 5.903760 9.465772 20 O 2.754675 13.198714 4.149560 14.369539 5.020580 21 Cd 8.511268 7.718765 7.292353 6.030794 6.758170 22 H 3.434068 9.653942 3.905594 11.436830 3.430285 23 Cd 7.710643 6.031207 7.019329 7.710351 6.271015 24 H 1.085273 12.285923 2.161552 12.741219 3.436038 25 H 2.159829 10.866677 1.085985 10.600908 2.168434 26 Te 12.225595 2.867201 11.442171 5.908816 10.026175 27 Te 11.241852 2.871388 10.679801 7.616295 9.462531 28 H 3.915779 7.748429 3.438897 8.987979 2.172843 29 Te 12.422933 7.617736 11.066517 2.868694 10.156520 30 Te 12.848776 5.894850 11.663491 2.869894 10.408487 31 H 3.736385 13.913614 5.130964 15.266499 5.963099 32 Cd 8.318388 3.977991 7.829726 7.662491 6.630783 33 Cd 9.586855 3.999065 8.824020 5.997656 7.401973 34 Cd 10.182818 6.007561 9.038610 3.975342 7.788956 35 Cd 9.643657 7.670497 8.263131 3.976746 7.448771 36 Cd 10.435953 4.563330 9.878522 8.078000 8.899126 37 Cd 11.588851 8.063995 10.270779 4.545405 9.574597 38 Te 7.993680 6.199969 7.713291 9.400571 6.903768 39 Te 9.580696 9.410511 8.232538 6.200650 7.824227 40 Cd 12.423180 4.552180 11.442879 4.558217 10.057736 41 Te 10.715253 6.200541 9.839930 6.190256 8.499500 11 12 13 14 15 11 Te 0.000000 12 C 5.051751 0.000000 13 Te 5.163510 4.265405 0.000000 14 S 3.491059 2.815262 4.688655 0.000000 15 Te 5.167435 6.167371 5.127592 4.008494 0.000000 16 C 7.939269 3.780184 7.630848 6.101598 9.826915 17 Te 5.173491 9.199844 7.399883 8.443028 8.871253 18 O 8.617461 4.288661 7.674048 6.888157 10.427294 19 Te 5.176745 10.135437 8.886394 8.111957 7.396782 20 O 8.572277 4.824162 8.860340 6.770339 10.628002 21 Cd 2.877491 7.625877 7.315425 5.366491 5.424217 22 H 6.809642 2.163430 5.139448 4.978180 8.127829 23 Cd 2.876667 6.334085 5.413317 5.856905 7.304311 24 H 6.913864 3.915101 8.119817 4.943694 8.863696 25 H 5.118551 3.432925 7.063705 2.888262 6.676396 26 Te 8.902341 9.443168 5.213876 9.258278 7.386243 27 Te 7.419874 8.826531 5.232101 9.073765 8.878833 28 H 4.951358 1.086295 3.212493 2.958842 5.680137 29 Te 7.426501 10.799320 8.905177 8.393347 5.215090 30 Te 8.921347 10.506644 7.428374 8.933736 5.215905 31 H 9.453114 5.662066 9.575396 7.727869 11.562324 32 Cd 5.438041 5.906518 2.872481 6.510948 7.268246 33 Cd 7.298951 6.787394 2.875075 6.759356 5.378080 34 Cd 7.317345 7.879548 5.425442 6.418409 2.864670 35 Cd 5.429511 8.251210 7.279388 5.651924 2.864285 36 Cd 6.018409 8.530727 6.027729 8.539180 9.074552 37 Cd 6.033498 10.374744 9.096134 7.910404 6.032059 38 Te 5.186078 6.374213 5.158936 7.090038 8.866832 39 Te 5.183693 8.912492 8.877490 6.183066 5.172701 40 Cd 9.111022 9.762689 6.040023 8.950879 6.013314 41 Te 8.905258 8.119606 5.183949 7.630627 5.158529 16 17 18 19 20 16 C 0.000000 17 Te 11.686708 0.000000 18 O 1.243825 12.002572 0.000000 19 Te 13.094190 4.699784 13.765690 0.000000 20 O 1.386517 12.449019 2.300351 13.646481 0.000000 21 Cd 10.551195 5.553851 11.339276 2.967087 11.031758 22 H 2.674614 10.271036 2.572895 11.903984 4.035026 23 Cd 8.750716 2.963436 9.125648 5.555803 9.518171 24 H 2.748749 11.361623 3.991752 11.848184 2.395471 25 H 4.688757 10.073777 5.816970 9.818399 4.796744 26 Te 12.769091 8.742223 12.664043 10.093807 14.040466 27 Te 11.524353 5.391367 11.368432 8.746373 12.711749 28 H 4.647760 8.785651 4.952266 9.861847 5.794753 29 Te 14.406689 8.758896 15.054801 5.406076 15.117046 30 Te 14.273769 10.094103 14.600516 8.753328 15.288270 31 H 1.956279 13.140665 2.385455 14.519483 0.983360 32 Cd 8.593994 5.552801 8.498003 8.475093 9.787862 33 Cd 10.184633 8.795376 10.150917 9.824990 11.438500 34 Cd 11.595999 9.833074 11.955754 8.801680 12.588837 35 Cd 11.748351 8.476560 12.488090 5.562147 12.376842 36 Cd 10.934328 2.883044 10.963633 7.117806 11.921950 37 Cd 13.665331 7.115831 14.408183 2.885267 14.227282 38 Te 8.176877 4.556381 8.159553 8.274850 9.140909 39 Te 11.906616 8.278975 12.816945 4.568859 12.270900 40 Cd 13.374716 9.951993 13.464139 9.956107 14.551047 41 Te 11.554033 11.073307 11.629783 11.074633 12.715506 21 22 23 24 25 21 Cd 0.000000 22 H 9.554795 0.000000 23 Cd 4.694548 7.427428 0.000000 24 H 9.080327 4.323427 8.442308 0.000000 25 H 6.925686 4.991396 7.288061 2.501903 0.000000 26 Te 9.874387 10.171774 8.482947 13.300503 11.988169 27 Te 8.853417 9.255006 5.562640 12.218492 11.283721 28 H 7.519283 2.497996 6.042548 5.000962 4.328358 29 Te 5.577431 12.777947 8.859266 13.167580 10.782999 30 Te 8.510511 12.063703 9.877109 13.803329 11.766037 31 H 11.948818 4.594663 10.237019 3.339743 5.773348 32 Cd 7.602288 6.333884 4.101447 9.308166 8.519519 33 Cd 8.738929 7.604940 7.559248 10.666305 9.413502 34 Cd 7.577744 9.467022 8.748942 11.137237 9.197099 35 Cd 4.104444 10.337544 7.595435 10.347974 7.921652 36 Cd 7.368784 9.135784 3.460514 11.275836 10.343110 37 Cd 3.483753 12.372525 7.374239 12.212670 9.875855 38 Te 7.478003 6.623835 2.876981 8.782362 8.327750 39 Te 2.880444 11.034525 7.478424 10.055382 7.619858 40 Cd 9.544578 10.895799 9.533961 13.466141 11.806987 41 Te 9.848699 9.140269 9.842268 11.741395 10.275232 26 27 28 29 30 26 Te 0.000000 27 Te 4.690466 0.000000 28 H 8.377522 7.948859 0.000000 29 Te 8.755644 10.098866 10.303382 0.000000 30 Te 5.396995 8.743916 9.675232 4.702351 0.000000 31 H 14.713385 13.286706 6.580616 16.070568 16.156413 32 Cd 5.489184 2.961867 5.071043 9.841364 8.795156 33 Cd 2.968561 5.537865 5.721520 8.470552 5.557374 34 Cd 5.554802 8.479840 7.101434 5.522199 2.973282 35 Cd 8.798437 9.838267 7.913470 2.977772 5.529888 36 Cd 7.104946 2.879880 7.914896 9.971226 9.959447 37 Cd 9.952365 9.953540 10.062416 2.878371 7.109083 38 Te 8.235512 4.547163 5.962020 11.102012 11.083928 39 Te 11.087245 11.099701 8.869067 4.564019 8.272283 40 Cd 2.882668 7.107595 8.769892 7.114335 2.880234 41 Te 4.546093 8.264460 7.182376 8.257416 4.553375 31 32 33 34 35 31 H 0.000000 32 Cd 10.391679 0.000000 33 Cd 12.140045 4.606682 0.000000 34 Cd 13.454807 7.547607 4.084450 0.000000 35 Cd 13.345898 8.714075 7.529986 4.611199 0.000000 36 Cd 12.515020 3.463374 7.321575 9.513812 9.516666 37 Cd 15.170345 9.515689 9.499586 7.319315 3.485303 38 Te 9.664693 2.892096 7.407329 9.825275 9.835105 39 Te 13.239013 9.841711 9.811617 7.419265 2.894246 40 Cd 15.321944 7.301334 3.468947 3.465975 7.315774 41 Te 13.459042 7.409856 2.884677 2.886659 7.407658 36 37 38 39 40 36 Cd 0.000000 37 Cd 9.006985 0.000000 38 Te 2.969752 10.016685 0.000000 39 Te 10.017092 3.011042 10.147247 0.000000 40 Cd 8.996621 8.992614 9.981597 9.996625 0.000000 41 Te 9.991176 9.987086 10.103905 10.106872 2.972383 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.482560 -0.042090 1.930451 2 6 0 -4.660570 0.707106 5.902952 3 52 0 0.686613 0.077832 -1.739193 4 6 0 -5.169387 -0.227709 6.841770 5 48 0 -0.433900 -2.390383 -2.771568 6 6 0 -4.450120 -1.415342 7.122892 7 48 0 -0.547968 2.529617 -2.682124 8 6 0 -3.246358 -1.666993 6.464485 9 48 0 3.578886 0.135502 -1.442395 10 6 0 -2.735062 -0.739687 5.512938 11 52 0 -1.901787 -2.679315 1.615129 12 6 0 -3.446877 0.461581 5.257609 13 52 0 -2.027024 2.480087 1.778625 14 16 0 -1.198689 -1.124279 4.660619 15 52 0 2.284458 0.001126 3.026857 16 6 0 -6.464801 0.072613 7.500516 17 52 0 -3.227262 -2.682048 -3.385682 18 8 0 -7.160540 1.085867 7.309825 19 52 0 0.712315 -4.966159 -2.223557 20 8 0 -6.841805 -0.916935 8.395554 21 48 0 0.190899 -4.397645 0.641496 22 1 0 -5.208068 1.628095 5.724381 23 48 0 -3.739694 -2.110257 -0.523441 24 1 0 -4.845378 -2.121387 7.846140 25 1 0 -2.681974 -2.571136 6.672714 26 52 0 0.451990 5.121143 -1.971550 27 52 0 -3.351242 2.706819 -3.278046 28 1 0 -3.073701 1.159916 4.513899 29 52 0 5.115917 -2.190048 -0.765077 30 52 0 4.989388 2.509440 -0.660605 31 1 0 -7.705791 -0.689772 8.806557 32 48 0 -3.787582 1.990010 -0.437544 33 48 0 -0.037490 4.335832 0.849097 34 48 0 3.396720 2.362129 1.845809 35 48 0 3.508977 -2.246517 1.741252 36 48 0 -4.300380 -0.011477 -3.217121 37 48 0 3.260740 -4.377647 -1.005383 38 52 0 -5.785190 -0.090890 -0.646428 39 52 0 2.712781 -5.025448 1.883643 40 48 0 3.020086 4.608573 -0.766588 41 52 0 2.448053 5.075361 2.112639 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0102228 0.0098697 0.0079357 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3916.6254067415 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15896 LenP2D= 42298. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7629 S= 0.5064 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) = -1160.84853131 A.U. after 15 cycles Convg = 0.8566D-08 -V/T = 2.1821 = 0.0000 = 0.0000 = 0.5000 = 0.7626 S= 0.5063 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7626, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15896 LenP2D= 42298. 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 -0.000701285 -0.000994208 -0.001100031 2 6 -0.002164539 -0.002546801 -0.005959398 3 52 0.000223342 -0.000036613 0.000289835 4 6 -0.001333887 0.001437904 0.003574739 5 48 -0.000382131 0.000114725 0.000020441 6 6 -0.000187692 0.002983758 -0.002982589 7 48 0.000229066 -0.000411686 0.000115011 8 6 -0.001298480 -0.003004744 0.003635463 9 48 0.000020882 0.000614038 0.000055900 10 6 0.000966041 -0.000511258 -0.000945702 11 52 -0.000592557 0.000182202 0.000008386 12 6 0.004089282 0.003122716 0.004086145 13 52 0.000262784 -0.000199912 -0.000120702 14 16 -0.000360582 -0.001339791 0.000308407 15 52 0.000090637 0.000232421 -0.000742525 16 6 -0.001918604 -0.001630122 0.001855453 17 52 0.000294423 0.000285160 0.000010367 18 8 0.000508197 0.000191623 -0.000067560 19 52 0.000089668 -0.000534353 0.000124176 20 8 0.001303587 0.001211350 -0.002637140 21 48 0.000095421 0.000110735 0.000304690 22 1 0.001843643 0.000853809 0.000235314 23 48 0.000605628 -0.000744579 0.000557782 24 1 -0.000394615 0.000443359 0.000438643 25 1 0.000540629 0.000463110 0.000192089 26 52 -0.000442691 0.000076244 0.000124422 27 52 0.000113194 0.000502531 -0.000043399 28 1 -0.001770408 -0.001160983 -0.001002578 29 52 0.000570623 -0.000323019 -0.000149589 30 52 -0.000377882 -0.000021380 -0.000009136 31 1 0.000373367 -0.000383414 -0.000982710 32 48 -0.000929844 -0.000306544 0.000256275 33 48 0.000509983 0.000791575 0.000064320 34 48 0.000908757 -0.000677362 0.000751416 35 48 -0.000306869 0.000264187 0.000516504 36 48 -0.000331568 -0.000572074 0.001127390 37 48 -0.000543698 0.000307092 -0.001574782 38 52 0.000052135 0.000262927 -0.001244687 39 52 -0.000126040 0.000844591 0.001214037 40 48 0.000906574 0.000145107 0.000462453 41 52 -0.000434493 -0.000042317 -0.000767132 ------------------------------------------------------------------- Cartesian Forces: Max 0.005959398 RMS 0.001296111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004017349 RMS 0.000577871 Search for a local minimum. Step number 24 out of a maximum of 100 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 22 23 24 DE= -2.39D-03 DEPred=-2.90D-03 R= 8.24D-01 SS= 1.41D+00 RLast= 4.62D-01 DXNew= 1.2613D+00 1.3852D+00 Trust test= 8.24D-01 RLast= 4.62D-01 DXMaxT set to 1.26D+00 ITU= 1 -1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00213 0.00241 0.00261 0.00267 0.00288 Eigenvalues --- 0.00352 0.00432 0.00635 0.00786 0.01056 Eigenvalues --- 0.01096 0.01239 0.01318 0.01334 0.01451 Eigenvalues --- 0.01537 0.01929 0.02020 0.02210 0.02264 Eigenvalues --- 0.02401 0.02501 0.02508 0.02636 0.02773 Eigenvalues --- 0.02839 0.03060 0.03256 0.03378 0.03394 Eigenvalues --- 0.03500 0.03786 0.04627 0.05062 0.05152 Eigenvalues --- 0.05445 0.05529 0.05611 0.05705 0.06227 Eigenvalues --- 0.06235 0.06344 0.06472 0.06510 0.06601 Eigenvalues --- 0.06751 0.06773 0.06881 0.06947 0.07040 Eigenvalues --- 0.07074 0.07143 0.07245 0.07340 0.07422 Eigenvalues --- 0.07459 0.07656 0.07711 0.07782 0.07809 Eigenvalues --- 0.07838 0.08007 0.08131 0.08182 0.08199 Eigenvalues --- 0.08314 0.08457 0.08603 0.08826 0.08901 Eigenvalues --- 0.09044 0.09542 0.09891 0.09985 0.10358 Eigenvalues --- 0.10970 0.11464 0.11705 0.11862 0.12308 Eigenvalues --- 0.12919 0.14455 0.14495 0.15099 0.15477 Eigenvalues --- 0.15669 0.15788 0.15865 0.15989 0.16094 Eigenvalues --- 0.16187 0.17692 0.18352 0.20162 0.20855 Eigenvalues --- 0.21925 0.22981 0.23799 0.24490 0.24994 Eigenvalues --- 0.25429 0.25663 0.27402 0.27687 0.28370 Eigenvalues --- 0.28684 0.29816 0.33034 0.36958 0.37186 Eigenvalues --- 0.37245 0.37312 0.40028 0.45417 0.54676 Eigenvalues --- 0.59749 0.84711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 RFO step: Lambda=-3.01647127D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.78848 0.09463 0.33444 -0.21756 Iteration 1 RMS(Cart)= 0.04858632 RMS(Int)= 0.00134577 Iteration 2 RMS(Cart)= 0.00218374 RMS(Int)= 0.00044344 Iteration 3 RMS(Cart)= 0.00000384 RMS(Int)= 0.00044344 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044344 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 7.28161 0.00088 0.00728 0.05934 0.06600 7.34761 R2 5.69074 -0.00035 -0.00267 -0.01882 -0.02151 5.66923 R3 5.59620 -0.00026 0.00307 -0.01794 -0.01471 5.58149 R4 5.71241 0.00020 -0.00692 -0.00214 -0.00906 5.70335 R5 5.62503 -0.00051 -0.00690 -0.03252 -0.03953 5.58549 R6 2.68192 -0.00327 -0.00559 0.02454 0.01902 2.70093 R7 2.63872 0.00273 0.00060 0.00196 0.00311 2.64184 R8 2.05265 -0.00024 -0.00087 -0.00005 -0.00092 2.05173 R9 5.48132 -0.00016 -0.00193 0.02517 0.02331 5.50464 R10 5.48495 -0.00019 -0.00543 0.02659 0.02114 5.50609 R11 5.49539 -0.00034 -0.00399 0.03068 0.02695 5.52234 R12 2.67705 -0.00094 -0.00403 0.01807 0.01356 2.69060 R13 2.80434 0.00124 0.00255 -0.00409 -0.00153 2.80281 R14 5.43278 -0.00008 -0.00249 0.00585 0.00323 5.43601 R15 5.42741 -0.00006 -0.00273 0.00865 0.00585 5.43326 R16 2.63606 0.00402 0.00276 -0.00166 0.00054 2.63661 R17 2.05087 -0.00071 -0.00143 0.00073 -0.00070 2.05016 R18 5.41822 -0.00004 -0.00069 0.00594 0.00519 5.42342 R19 5.42614 0.00002 -0.00206 0.00527 0.00313 5.42927 R20 2.69030 -0.00095 -0.00034 -0.00191 -0.00232 2.68798 R21 2.05221 -0.00012 -0.00039 0.00140 0.00101 2.05323 R22 5.42105 -0.00001 -0.00378 0.00895 0.00512 5.42617 R23 5.42331 -0.00015 -0.00273 0.00428 0.00152 5.42484 R24 2.68242 0.00151 0.00257 -0.00088 0.00217 2.68460 R25 3.39878 0.00125 0.00201 0.00091 0.00293 3.40171 R26 5.43767 -0.00017 -0.00089 -0.00056 -0.00140 5.43627 R27 5.43611 -0.00012 0.00113 -0.00141 -0.00020 5.43591 R28 2.05280 -0.00025 -0.00085 0.00097 0.00012 2.05292 R29 5.42820 -0.00029 -0.00188 0.00091 -0.00083 5.42737 R30 5.43310 -0.00019 -0.00177 -0.00222 -0.00398 5.42913 R31 5.41344 -0.00014 0.00109 -0.00086 0.00049 5.41393 R32 5.41271 -0.00023 0.00025 -0.00068 -0.00014 5.41258 R33 2.35049 -0.00005 0.00092 -0.00350 -0.00258 2.34791 R34 2.62014 0.00309 0.00129 0.00301 0.00430 2.62444 R35 5.60008 0.00056 -0.00321 -0.02754 -0.03075 5.56933 R36 5.44816 -0.00044 0.00558 0.00333 0.00890 5.45706 R37 5.60698 -0.00092 -0.00418 -0.01929 -0.02331 5.58368 R38 5.45236 -0.00031 0.00490 0.00092 0.00542 5.45778 R39 1.85828 0.00061 -0.00014 -0.00342 -0.00356 1.85472 R40 5.44325 -0.00047 0.00116 -0.01075 -0.00935 5.43390 R41 7.75061 0.00059 0.00707 0.04586 0.05280 7.80341 R42 5.43671 0.00042 0.00238 0.00611 0.00851 5.44522 R43 5.60977 0.00032 -0.00260 -0.01758 -0.02008 5.58968 R44 5.44745 -0.00041 0.00382 0.00200 0.00563 5.45308 R45 5.59712 0.00059 -0.00108 -0.02132 -0.02234 5.57478 R46 5.44218 -0.00042 0.00370 -0.00135 0.00235 5.44454 R47 5.62717 -0.00098 -0.00272 -0.02322 -0.02568 5.60149 R48 5.43933 -0.00029 0.00454 -0.00081 0.00339 5.44272 R49 5.61869 0.00033 -0.00203 -0.02808 -0.02992 5.58877 R50 5.44285 -0.00042 0.00484 0.00425 0.00893 5.45179 R51 5.46527 0.00033 0.00589 -0.00227 0.00362 5.46889 R52 7.71849 0.00062 0.00768 0.04815 0.05579 7.77429 R53 5.45125 0.00014 0.00519 0.00225 0.00755 5.45880 R54 5.45499 0.00036 0.00289 0.01492 0.01784 5.47283 R55 5.46933 -0.00036 0.00238 -0.00744 -0.00486 5.46447 A1 1.64139 -0.00022 -0.00178 -0.01616 -0.01792 1.62347 A2 1.65381 -0.00007 0.00011 -0.01266 -0.01267 1.64113 A3 2.80279 -0.00001 -0.00200 -0.00296 -0.00612 2.79667 A4 1.63913 -0.00005 0.00132 -0.00150 -0.00013 1.63900 A5 2.08829 0.00000 -0.00046 0.00181 0.00094 2.08923 A6 1.23386 0.00017 -0.00151 -0.00374 -0.00522 1.22864 A7 2.08217 -0.00005 -0.00051 -0.00409 -0.00475 2.07742 A8 1.80047 0.00005 0.00099 0.00440 0.00467 1.80514 A9 2.08441 0.00013 0.00112 0.00997 0.01106 2.09547 A10 1.46334 0.00007 0.00070 0.02593 0.02713 1.49047 A11 2.09616 0.00056 0.00041 -0.00323 -0.00181 2.09435 A12 2.07891 -0.00082 -0.00036 0.00427 0.00290 2.08182 A13 2.10740 0.00029 0.00010 -0.00116 -0.00207 2.10533 A14 1.76732 0.00013 0.00476 0.00802 0.01275 1.78007 A15 1.77891 0.00003 0.00402 0.00859 0.01273 1.79164 A16 1.77746 0.00009 0.00583 0.01087 0.01669 1.79416 A17 2.02512 -0.00006 -0.00307 -0.00449 -0.00799 2.01713 A18 2.02352 -0.00004 -0.00240 -0.00695 -0.00988 2.01364 A19 2.02578 -0.00007 -0.00355 -0.00673 -0.01086 2.01492 A20 2.09607 -0.00007 0.00028 -0.00278 -0.00210 2.09397 A21 2.06384 -0.00041 -0.00148 -0.00020 -0.00167 2.06217 A22 2.12325 0.00047 0.00086 0.00292 0.00379 2.12704 A23 2.13851 0.00017 -0.00186 -0.00118 -0.00307 2.13544 A24 2.14250 -0.00002 -0.00282 -0.00041 -0.00332 2.13918 A25 1.91510 -0.00015 0.00134 -0.00274 -0.00169 1.91341 A26 2.08946 0.00076 0.00105 -0.00558 -0.00510 2.08436 A27 2.08603 -0.00059 -0.00084 0.00790 0.00706 2.09308 A28 2.10769 -0.00016 -0.00037 -0.00242 -0.00279 2.10490 A29 2.13488 0.00008 -0.00165 -0.00291 -0.00483 2.13004 A30 2.13508 0.00006 -0.00140 -0.00154 -0.00309 2.13199 A31 1.91361 -0.00012 -0.00061 -0.00311 -0.00394 1.90967 A32 2.10353 -0.00063 -0.00093 0.00700 0.00623 2.10976 A33 2.10385 0.00026 0.00064 -0.00723 -0.00648 2.09737 A34 2.07579 0.00037 -0.00048 0.00028 -0.00010 2.07569 A35 2.14232 -0.00006 -0.00312 -0.00458 -0.00844 2.13388 A36 2.13297 0.00011 -0.00235 -0.00292 -0.00610 2.12687 A37 1.92082 -0.00011 0.00009 -0.00933 -0.01021 1.91061 A38 2.08445 -0.00069 -0.00251 0.00412 0.00226 2.08670 A39 2.07630 -0.00008 -0.00053 0.00442 0.00285 2.07915 A40 2.12243 0.00078 0.00290 -0.00847 -0.00658 2.11585 A41 1.78815 0.00005 -0.00021 0.01288 0.01284 1.80099 A42 1.77798 0.00023 0.00055 0.01383 0.01466 1.79264 A43 1.90841 -0.00046 -0.00582 -0.02100 -0.02684 1.88157 A44 2.09617 0.00010 0.00038 0.00130 -0.00010 2.09607 A45 2.09667 -0.00006 -0.00126 0.00332 -0.00237 2.09430 A46 2.08853 0.00007 0.00077 0.00359 -0.00009 2.08844 A47 1.78636 0.00007 -0.00014 0.01023 0.01027 1.79663 A48 1.77768 0.00000 -0.00118 0.00633 0.00536 1.78303 A49 1.85961 -0.00025 -0.00685 -0.02166 -0.02857 1.83104 A50 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D180 -0.44344 -0.00049 0.00709 -0.00515 0.00194 -0.44150 D181 -0.33517 0.00022 -0.01148 0.01360 0.00208 -0.33309 D182 -1.74569 0.00013 -0.01034 0.01232 0.00203 -1.74366 D183 -0.47218 -0.00019 -0.00244 -0.02128 -0.02492 -0.49710 D184 2.31153 -0.00011 0.00217 0.00204 0.00408 2.31561 D185 -2.33325 -0.00017 -0.00919 -0.01293 -0.02334 -2.35659 D186 0.45045 -0.00009 -0.00458 0.01038 0.00567 0.45612 D187 0.31684 0.00081 0.02035 -0.04207 -0.02178 0.29506 D188 1.72671 0.00059 0.01860 -0.03830 -0.01942 1.70729 D189 0.46421 0.00009 0.00110 0.01498 0.01679 0.48100 D190 -1.50543 0.00005 -0.00032 -0.00101 -0.00108 -1.50651 D191 -2.30918 0.00003 -0.00076 0.00693 0.00640 -2.30278 D192 2.33270 -0.00029 0.00744 -0.00016 0.00783 2.34053 D193 0.36306 -0.00033 0.00602 -0.01615 -0.01004 0.35303 D194 -0.44069 -0.00034 0.00558 -0.00820 -0.00256 -0.44325 D195 -0.34062 0.00006 -0.01082 0.02646 0.01577 -0.32485 D196 -1.74648 0.00006 -0.01056 0.02050 0.00980 -1.73668 D197 0.00115 -0.00008 -0.00102 -0.00718 -0.00827 -0.00712 D198 2.29323 0.00027 0.00530 0.02658 0.03189 2.32512 D199 -2.29389 -0.00031 -0.00519 -0.02579 -0.03108 -2.32497 D200 -0.00182 0.00003 0.00114 0.00797 0.00908 0.00727 D201 1.09994 -0.00062 0.01734 0.01489 0.03171 1.13165 D202 -1.67653 -0.00081 0.00708 -0.01865 -0.01116 -1.68768 Item Value Threshold Converged? Maximum Force 0.004017 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.357308 0.001800 NO RMS Displacement 0.047915 0.001200 NO Predicted change in Energy=-8.184265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.289905 -0.681292 2.186381 2 6 0 0.341118 0.949060 -3.388337 3 52 0 0.635808 0.289084 5.935609 4 6 0 1.112663 0.432744 -4.475054 5 48 0 3.526563 0.455493 6.253415 6 6 0 1.847601 -0.776110 -4.314546 7 48 0 -0.792637 2.824887 6.072997 8 6 0 1.818785 -1.437927 -3.086604 9 48 0 -0.647632 -1.950826 7.305058 10 6 0 1.024631 -0.949364 -2.012407 11 52 0 3.258980 -0.717674 1.758080 12 6 0 0.282196 0.250324 -2.178915 13 52 0 -1.259945 1.734328 1.488892 14 16 0 0.910837 -1.914672 -0.497281 15 52 0 -1.107081 -3.221237 2.763763 16 6 0 1.118862 1.189520 -5.750625 17 52 0 5.060465 2.672197 5.249287 18 8 0 0.490114 2.237548 -5.974276 19 52 0 5.200543 -1.875230 6.432430 20 8 0 1.925042 0.594235 -6.712111 21 48 0 4.186386 -2.577268 3.747435 22 1 0 -0.240963 1.854050 -3.533199 23 48 0 4.050058 1.921637 2.584421 24 1 0 2.455471 -1.152353 -5.130600 25 1 0 2.427830 -2.323851 -2.929345 26 52 0 -3.657521 2.965817 5.977138 27 52 0 0.318719 5.263866 5.038274 28 1 0 -0.402444 0.571451 -1.398966 29 52 0 0.608355 -4.521490 7.548243 30 52 0 -3.500050 -2.272476 7.339260 31 1 0 1.905310 1.126437 -7.536528 32 48 0 0.410711 3.867529 2.441248 33 48 0 -3.440878 1.613888 3.355169 34 48 0 -3.305257 -2.365576 4.389701 35 48 0 0.680598 -4.521706 4.584943 36 48 0 3.079984 4.637677 4.505178 37 48 0 3.346389 -4.061842 6.781930 38 52 0 3.105976 4.443369 1.558487 39 52 0 3.408071 -5.327487 4.062077 40 48 0 -4.521408 0.237955 6.350541 41 52 0 -5.387158 -0.503714 3.623838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.808455 0.000000 3 Te 3.888187 9.351918 0.000000 4 C 6.803876 1.429273 10.422569 0.000000 5 Cd 5.320620 10.166319 2.912929 10.996703 0.000000 6 C 6.685615 2.470540 10.376356 1.423806 10.771144 7 Cd 5.345182 9.711898 2.913696 10.982436 4.929713 8 C 5.542052 2.823518 9.261875 2.434299 9.681812 9 Cd 5.356449 11.123652 2.922294 12.147060 4.931554 10 C 4.271008 2.442209 8.053317 2.825350 8.749691 11 Te 3.000029 6.146343 5.034515 6.691943 4.653596 12 C 4.463606 1.398000 8.122318 2.448511 9.037267 13 Te 2.953599 5.193016 5.045384 6.549202 6.873627 14 S 3.018083 4.108983 6.805458 4.623178 7.617847 15 Te 2.955716 7.572119 5.041887 8.407099 6.867799 16 C 8.196534 2.498623 11.730823 1.483182 12.265104 17 Te 6.586769 9.992496 5.072263 10.731407 2.876614 18 O 8.669258 2.893006 12.069097 2.427457 12.724471 19 Te 6.600666 11.315392 5.076208 11.874793 2.875157 20 O 9.136947 3.698945 12.716921 2.385469 13.064799 21 Cd 4.605885 8.839701 5.060700 9.279939 3.989103 22 H 6.278804 1.085730 9.637229 2.177041 10.579604 23 Cd 4.590472 7.097604 5.054977 7.789819 3.985616 24 H 7.645245 3.452811 11.307073 2.178395 11.546782 25 H 5.782679 3.908578 9.414149 3.423111 9.656865 26 Te 6.576733 10.381162 5.059574 11.765179 7.615058 27 Te 6.593863 9.467092 5.064998 10.699230 5.906546 28 H 3.860496 2.157097 7.413076 3.431779 8.602876 29 Te 6.602885 12.231398 5.073753 13.013778 5.912941 30 Te 6.591494 11.841208 5.063315 12.968167 7.615390 31 H 10.020598 4.436852 13.557702 3.237610 13.901120 32 Cd 4.557557 6.519690 5.006645 7.754077 5.990254 33 Cd 4.533504 7.760177 5.003313 9.134672 7.634588 34 Cd 4.540553 9.207645 4.996904 10.292351 7.622704 35 Cd 4.544725 9.675625 4.997001 10.335221 5.971250 36 Cd 6.438385 9.133174 5.189450 10.109223 4.554825 37 Cd 6.472193 11.729242 5.195582 12.325199 4.551715 38 Te 5.881042 6.657754 6.520660 7.514122 6.174333 39 Te 5.901553 10.213223 6.537694 10.551387 6.185375 40 Cd 6.429150 10.908508 5.174134 12.205499 8.051496 41 Te 5.858913 9.170294 6.499919 10.426730 9.342867 6 7 8 9 10 6 C 0.000000 7 Cd 11.306594 0.000000 8 C 1.395232 10.435008 0.000000 9 Cd 11.942417 4.934210 10.692657 0.000000 10 C 2.450946 9.106107 1.422418 9.519167 0.000000 11 Te 6.234756 6.898105 5.105281 6.895741 4.388915 12 C 2.839890 8.710780 2.456664 9.780357 1.420628 13 Te 7.045497 4.735157 6.362150 6.912529 4.967956 14 S 4.092109 8.278514 2.785004 7.956546 1.800105 15 Te 8.050543 6.899675 6.779947 4.737974 5.702404 16 C 2.541079 12.088271 3.806623 13.543749 4.307897 17 Te 10.662092 5.912751 9.843205 7.627641 9.062884 18 O 3.698595 12.129600 4.859334 13.970599 5.112584 19 Te 11.311400 7.624861 10.111356 5.913403 9.466295 20 O 2.762637 13.259735 4.157557 14.476775 5.027987 21 Cd 8.585430 7.705984 7.321729 6.034637 6.769235 22 H 3.448237 9.670878 3.908852 11.493923 3.431277 23 Cd 7.728156 6.036366 6.958863 7.703808 6.206987 24 H 1.084900 12.324334 2.159824 12.841821 3.436805 25 H 2.156605 10.859239 1.086520 10.693017 2.167708 26 Te 12.256718 2.869949 11.468841 5.915756 10.054055 27 Te 11.238062 2.873044 10.638509 7.623904 9.424152 28 H 3.921636 7.814119 3.437962 9.065431 2.173875 29 Te 12.501574 7.622886 11.138827 2.871404 10.214666 30 Te 12.909209 5.909029 11.733931 2.870701 10.472681 31 H 3.742217 13.977941 5.136660 15.370743 5.966612 32 Cd 8.322786 3.965445 7.790230 7.657022 6.588960 33 Cd 9.617932 3.983251 8.858559 6.009245 7.437869 34 Cd 10.239250 6.007300 9.111063 3.966648 7.857517 35 Cd 9.725856 7.639186 8.346125 3.971479 7.510328 36 Cd 10.421871 4.554279 9.805037 8.071110 8.827141 37 Cd 11.669369 8.066050 10.325041 4.547774 9.613452 38 Te 7.957322 6.180571 7.604168 9.380744 6.794471 39 Te 9.660120 9.388874 8.292053 6.194150 7.857997 40 Cd 12.463413 4.546755 11.492011 4.550605 10.104809 41 Te 10.744016 6.179610 9.890825 6.173218 8.548503 11 12 13 14 15 11 Te 0.000000 12 C 5.029731 0.000000 13 Te 5.148346 4.246561 0.000000 14 S 3.468895 2.812523 4.687471 0.000000 15 Te 5.132418 6.197733 5.119208 4.051360 0.000000 16 C 8.037297 3.786715 7.639775 6.105482 9.844004 17 Te 5.188940 9.158357 7.414024 8.442856 8.885326 18 O 8.728647 4.289179 7.682110 6.885885 10.426058 19 Te 5.192220 10.142158 8.899741 8.150094 7.420038 20 O 8.674367 4.833951 8.871326 6.778447 10.655693 21 Cd 2.876752 7.639345 7.304341 5.402394 5.422462 22 H 6.845510 2.163266 5.125823 4.974607 8.133907 23 Cd 2.876562 6.299162 5.425072 5.836854 7.285424 24 H 6.948991 3.924674 8.121263 4.943143 8.904663 25 H 5.024199 3.434132 7.041969 2.895450 6.761093 26 Te 8.899805 9.456028 5.235387 9.306297 7.423621 27 Te 7.428569 8.787762 5.248613 9.084293 8.899623 28 H 5.003480 1.086359 3.229136 2.952720 5.675325 29 Te 7.417602 10.839473 8.907386 8.462709 5.246391 30 Te 8.902330 10.548249 7.436353 8.999741 5.249917 31 H 9.571986 5.666224 9.583663 7.732291 11.578980 32 Cd 5.440904 5.869122 2.872041 6.505299 7.256605 33 Cd 7.271518 6.807839 2.872970 6.799230 5.401371 34 Cd 7.261558 7.928396 5.422841 6.470035 2.864927 35 Cd 5.395357 8.287386 7.244943 5.716523 2.864212 36 Cd 6.021493 8.470749 6.030125 8.524264 9.073399 37 Cd 6.035741 10.405806 9.101107 7.970518 6.056869 38 Te 5.167166 6.286774 5.138581 7.033455 8.828857 39 Te 5.155677 8.934934 8.847649 6.218620 5.148641 40 Cd 9.085062 9.789095 6.042507 9.001986 6.040580 41 Te 8.847742 8.147521 5.157587 7.657622 5.142346 16 17 18 19 20 16 C 0.000000 17 Te 11.778482 0.000000 18 O 1.242460 12.126227 0.000000 19 Te 13.209074 4.700909 13.893503 0.000000 20 O 1.388793 12.538894 2.303019 13.769754 0.000000 21 Cd 10.668249 5.529598 11.461088 2.954754 11.161282 22 H 2.684717 10.291092 2.576897 11.951204 4.047739 23 Cd 8.865715 2.947163 9.274928 5.526933 9.628251 24 H 2.766825 11.364648 4.008222 11.906369 2.415182 25 H 4.692205 9.938878 5.816588 9.774049 4.803888 26 Te 12.787083 8.753243 12.671604 10.104866 14.064368 27 Te 11.560315 5.407904 11.422095 8.760284 12.745874 28 H 4.651163 8.857527 4.950353 9.935315 5.800623 29 Te 14.482270 8.766734 15.118104 5.416264 15.207301 30 Te 14.306113 10.104465 14.612049 8.756739 15.332668 31 H 1.952416 13.259768 2.382851 14.662890 0.981474 32 Cd 8.647543 5.561845 8.572291 8.476515 9.838274 33 Cd 10.192488 8.773855 10.142987 9.814155 11.453511 34 Cd 11.620574 9.803232 11.958495 8.761382 12.624054 35 Cd 11.816689 8.448482 12.538776 5.554003 12.463745 36 Cd 10.996240 2.887752 11.058346 7.115408 11.979604 37 Cd 13.769663 7.115781 14.510734 2.888133 14.345328 38 Te 8.243742 4.536417 8.273506 8.250286 9.198545 39 Te 12.000041 8.254382 12.902426 4.555174 12.383429 40 Cd 13.384930 9.947391 13.454175 9.949301 14.571085 41 Te 11.535853 11.039988 11.583637 11.039414 12.708486 21 22 23 24 25 21 Cd 0.000000 22 H 9.604459 0.000000 23 Cd 4.648799 7.472798 0.000000 24 H 9.156743 4.342914 8.456576 0.000000 25 H 6.909134 4.994191 7.145447 2.493730 0.000000 26 Te 9.860235 10.166386 8.485730 13.330785 12.014055 27 Te 8.837901 9.241767 5.578062 12.212272 11.202891 28 H 7.580056 2.495213 6.124962 5.006422 4.328427 29 Te 5.570318 12.812775 8.831689 13.248243 10.859096 30 Te 8.489724 12.077262 9.859169 13.864354 11.856925 31 H 12.093327 4.600277 10.376218 3.359174 5.779588 32 Cd 7.582694 6.338201 4.129387 9.311988 8.440688 33 Cd 8.711763 7.599128 7.536768 10.697069 9.457411 34 Cd 7.522103 9.485119 8.702867 11.193480 9.297228 35 Cd 4.095463 10.363579 7.541354 10.435252 8.021715 36 Cd 7.338510 9.131965 3.465144 11.258894 10.205896 37 Cd 3.481051 12.420498 7.342769 12.295008 9.908241 38 Te 7.432908 6.620562 2.881486 8.745235 8.148361 39 Te 2.875497 11.071502 7.425996 10.141228 7.672203 40 Cd 9.514584 10.891386 9.512543 13.506531 11.873122 41 Te 9.796308 9.124997 9.799172 11.771480 10.360075 26 27 28 29 30 26 Te 0.000000 27 Te 4.687534 0.000000 28 H 8.410435 7.998556 0.000000 29 Te 8.759328 10.106287 10.344676 0.000000 30 Te 5.414784 8.756369 9.697406 4.688362 0.000000 31 H 14.729140 13.332714 6.580532 16.159563 16.188255 32 Cd 5.464990 2.950046 5.125680 9.823243 8.774066 33 Cd 2.957933 5.503613 5.737644 8.462920 5.565996 34 Cd 5.573850 8.471260 7.110634 5.471810 2.957451 35 Cd 8.764729 9.802749 7.932238 2.964180 5.488453 36 Cd 7.096179 2.881126 7.969970 9.962908 9.953848 37 Cd 9.954417 9.958713 10.121671 2.880163 7.098322 38 Te 8.212948 4.533314 6.003939 11.067248 11.052578 39 Te 11.062049 11.075822 8.896095 4.543280 8.233782 40 Cd 2.885647 7.099905 8.782479 7.099385 2.884961 41 Te 4.535119 8.235451 7.157647 8.215209 4.527036 31 32 33 34 35 31 H 0.000000 32 Cd 10.454828 0.000000 33 Cd 12.142833 4.555094 0.000000 34 Cd 13.475129 7.513753 4.113974 0.000000 35 Cd 13.428756 8.662998 7.492958 4.535863 0.000000 36 Cd 12.598070 3.460919 7.279249 9.477879 9.468776 37 Cd 15.297490 9.504454 9.488076 7.269420 3.484920 38 Te 9.755149 2.894013 7.354952 9.771459 9.768033 39 Te 13.358109 9.806099 9.777040 7.345000 2.891675 40 Cd 15.327843 7.265134 3.468860 3.478835 7.268602 41 Te 13.430981 7.356736 2.888672 2.896100 7.340684 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.996455 0.000000 38 Te 2.953205 9.984026 0.000000 39 Te 9.980405 3.000544 10.091028 0.000000 40 Cd 8.974635 8.976445 9.941140 9.954288 0.000000 41 Te 9.945007 9.945283 10.043536 10.040762 2.955419 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.510018 -0.041600 1.980640 2 6 0 -4.819117 0.630003 5.817143 3 52 0 0.702265 0.088527 -1.711437 4 6 0 -5.318687 -0.292805 6.787543 5 48 0 -0.320746 -2.423706 -2.773174 6 6 0 -4.599907 -1.489612 7.067242 7 48 0 -0.586343 2.498578 -2.721768 8 6 0 -3.418033 -1.756913 6.375579 9 48 0 3.607395 0.240176 -1.433897 10 6 0 -2.896225 -0.826277 5.434884 11 52 0 -1.821702 -2.715746 1.622027 12 6 0 -3.608677 0.373139 5.166559 13 52 0 -2.123755 2.421980 1.756201 14 16 0 -1.297754 -1.152424 4.674033 15 52 0 2.225050 0.076374 3.094976 16 6 0 -6.589364 0.037019 7.477779 17 52 0 -3.100271 -2.809203 -3.406056 18 8 0 -7.262202 1.066922 7.303723 19 52 0 0.897754 -4.961425 -2.188567 20 8 0 -6.973784 -0.951793 8.374002 21 48 0 0.319588 -4.371869 0.648459 22 1 0 -5.358989 1.554461 5.636244 23 48 0 -3.632479 -2.244616 -0.562860 24 1 0 -4.994210 -2.202956 7.783255 25 1 0 -2.895594 -2.696972 6.530080 26 52 0 0.319692 5.125186 -2.002991 27 52 0 -3.391869 2.590355 -3.334130 28 1 0 -3.164566 1.130532 4.526796 29 52 0 5.195817 -2.030407 -0.681350 30 52 0 4.926135 2.649467 -0.598932 31 1 0 -7.818419 -0.698154 8.804758 32 48 0 -3.813619 1.880348 -0.502031 33 48 0 -0.195289 4.323393 0.797239 34 48 0 3.298086 2.428307 1.860145 35 48 0 3.536310 -2.100471 1.773745 36 48 0 -4.243365 -0.161162 -3.263464 37 48 0 3.413038 -4.277070 -0.945058 38 52 0 -5.731502 -0.276406 -0.715212 39 52 0 2.837205 -4.901860 1.932669 40 48 0 2.884766 4.681858 -0.757673 41 52 0 2.258108 5.120842 2.096989 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0102317 0.0098649 0.0079635 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3915.8882194971 Hartrees. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15869 LenP2D= 42224. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7627 S= 0.5063 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) = -1160.84790001 A.U. after 15 cycles Convg = 0.7041D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7628 S= 0.5064 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7628, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15869 LenP2D= 42224. 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 -0.000445674 -0.000283298 -0.000981579 2 6 0.002636378 -0.006659968 -0.009501644 3 52 0.000238185 0.000033553 0.001453284 4 6 -0.002136011 -0.000334346 0.009721649 5 48 -0.001003959 -0.000006639 -0.000062297 6 6 -0.001101897 0.010531796 -0.000692628 7 48 0.000385747 -0.000952204 -0.000080738 8 6 0.002987557 -0.002146168 0.004309505 9 48 0.000389519 0.000982368 -0.000650153 10 6 -0.001500931 -0.000318765 -0.000456866 11 52 0.000625793 0.000407015 0.000215646 12 6 -0.004157000 -0.002860385 -0.002283899 13 52 -0.000217701 0.000547832 0.000068655 14 16 0.001402086 -0.000505707 0.000374461 15 52 -0.000583098 -0.000690578 0.000236097 16 6 0.000666360 -0.003253282 0.003203803 17 52 0.000300776 0.000219460 0.001135256 18 8 -0.000261019 0.001516192 -0.001250243 19 52 0.000005354 0.000013897 0.000855798 20 8 -0.000444099 0.001203365 -0.000658344 21 48 -0.000064384 -0.000124545 -0.000541747 22 1 0.001202118 0.000681761 -0.000722169 23 48 -0.000173000 -0.000386928 -0.000557059 24 1 -0.001360292 0.000424797 -0.000543136 25 1 -0.002329120 -0.001275573 -0.000609820 26 52 -0.000017427 0.000236390 0.000845891 27 52 -0.000024756 0.000521122 0.000867218 28 1 0.003798439 0.002703028 0.001775964 29 52 0.000435788 0.000220854 0.000728580 30 52 0.000080542 0.000272013 0.001046237 31 1 0.000782959 0.000323448 -0.002910644 32 48 -0.000498773 -0.000792068 -0.000725588 33 48 0.000181934 -0.000144636 -0.000528234 34 48 0.000204153 0.000071019 -0.000507890 35 48 -0.000372412 -0.000066005 -0.000507158 36 48 -0.000037494 -0.000477941 0.001367902 37 48 -0.000464812 0.000245959 -0.001568142 38 52 0.000248445 0.000364210 -0.002032249 39 52 0.000318068 0.000004123 0.000903729 40 48 0.000800120 0.000007145 0.000588453 41 52 -0.000496460 -0.000252312 -0.001325899 ------------------------------------------------------------------- Cartesian Forces: Max 0.010531796 RMS 0.002067526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011112789 RMS 0.000996593 Search for a local minimum. Step number 25 out of a maximum of 100 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 24 25 DE= 6.31D-04 DEPred=-8.18D-04 R=-7.71D-01 Trust test=-7.71D-01 RLast= 5.23D-01 DXMaxT set to 6.31D-01 ITU= -1 1 -1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00203 0.00245 0.00257 0.00289 0.00312 Eigenvalues --- 0.00376 0.00532 0.00650 0.01008 0.01081 Eigenvalues --- 0.01211 0.01249 0.01311 0.01370 0.01431 Eigenvalues --- 0.01808 0.02046 0.02112 0.02241 0.02272 Eigenvalues --- 0.02468 0.02509 0.02523 0.02670 0.02693 Eigenvalues --- 0.02873 0.02980 0.03105 0.03236 0.03367 Eigenvalues --- 0.03405 0.03748 0.04619 0.05055 0.05164 Eigenvalues --- 0.05410 0.05534 0.05603 0.05698 0.06223 Eigenvalues --- 0.06230 0.06322 0.06397 0.06492 0.06601 Eigenvalues --- 0.06739 0.06750 0.06875 0.06941 0.07023 Eigenvalues --- 0.07077 0.07138 0.07244 0.07341 0.07425 Eigenvalues --- 0.07454 0.07653 0.07718 0.07767 0.07825 Eigenvalues --- 0.07836 0.08021 0.08129 0.08145 0.08203 Eigenvalues --- 0.08321 0.08442 0.08548 0.08805 0.08843 Eigenvalues --- 0.09033 0.09342 0.09866 0.09990 0.10391 Eigenvalues --- 0.10917 0.11465 0.11660 0.11701 0.12251 Eigenvalues --- 0.12930 0.14371 0.14479 0.15065 0.15448 Eigenvalues --- 0.15664 0.15753 0.15796 0.15942 0.16077 Eigenvalues --- 0.16185 0.17563 0.18655 0.20347 0.20921 Eigenvalues --- 0.21960 0.23031 0.23688 0.24492 0.25027 Eigenvalues --- 0.25427 0.25647 0.27521 0.27709 0.28388 Eigenvalues --- 0.28689 0.32292 0.34008 0.37152 0.37212 Eigenvalues --- 0.37261 0.37534 0.40861 0.48319 0.55637 Eigenvalues --- 0.59836 0.84713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-7.52815899D-04. EnCoef did 42 forward-backward iterations Matrix for removal 4 Erem= -1160.84853131180 Crem= 0.650D-02 DidBck=T Rises=T En-DIIS coefs: 0.38461 0.00650 0.23620 0.10561 0.26708 Point # 5 is marked for removal RFO step: Lambda=-2.37963542D-03 EMin= 2.03151929D-03 Iteration 1 RMS(Cart)= 0.04204896 RMS(Int)= 0.00223670 Iteration 2 RMS(Cart)= 0.00455419 RMS(Int)= 0.00032780 Iteration 3 RMS(Cart)= 0.00002120 RMS(Int)= 0.00032736 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00032736 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 7.34761 0.00106 -0.06492 0.00237 -0.06220 7.28541 R2 5.66923 0.00074 0.01756 0.00498 0.02249 5.69173 R3 5.58149 0.00061 0.01568 0.00505 0.02061 5.60210 R4 5.70335 0.00024 0.00951 0.00918 0.01869 5.72204 R5 5.58549 0.00082 0.03562 0.00742 0.04304 5.62854 R6 2.70093 -0.01111 -0.01883 -0.01638 -0.03498 2.66595 R7 2.64184 0.00123 0.00107 -0.00004 0.00159 2.64343 R8 2.05173 0.00002 0.00016 0.00075 0.00090 2.05263 R9 5.50464 -0.00094 -0.02375 -0.00414 -0.02790 5.47673 R10 5.50609 -0.00091 -0.02185 -0.00420 -0.02602 5.48006 R11 5.52234 -0.00123 -0.02795 -0.00621 -0.03426 5.48807 R12 2.69060 -0.00691 -0.01128 -0.00964 -0.02128 2.66933 R13 2.80281 0.00129 0.00488 0.00359 0.00848 2.81128 R14 5.43601 -0.00019 -0.00513 0.00044 -0.00463 5.43139 R15 5.43326 -0.00026 -0.00751 0.00030 -0.00716 5.42610 R16 2.63661 0.00381 0.00426 0.00290 0.00658 2.64318 R17 2.05016 -0.00050 -0.00048 -0.00001 -0.00048 2.04968 R18 5.42342 -0.00015 -0.00648 0.00052 -0.00592 5.41749 R19 5.42927 -0.00003 -0.00401 0.00130 -0.00268 5.42659 R20 2.68798 -0.00114 0.00258 0.00029 0.00265 2.69063 R21 2.05323 -0.00035 -0.00147 -0.00015 -0.00162 2.05160 R22 5.42617 -0.00020 -0.00658 0.00045 -0.00611 5.42005 R23 5.42484 -0.00024 -0.00347 0.00029 -0.00316 5.42168 R24 2.68460 0.00047 0.00109 -0.00002 0.00144 2.68604 R25 3.40171 0.00073 0.00233 0.00032 0.00265 3.40435 R26 5.43627 -0.00001 -0.00017 0.00076 0.00057 5.43685 R27 5.43591 -0.00007 0.00025 0.00075 0.00095 5.43686 R28 2.05292 -0.00032 -0.00093 -0.00019 -0.00111 2.05181 R29 5.42737 -0.00030 -0.00257 -0.00101 -0.00364 5.42373 R30 5.42913 -0.00017 0.00074 -0.00018 0.00057 5.42970 R31 5.41393 -0.00008 -0.00055 0.00101 0.00031 5.41423 R32 5.41258 -0.00009 -0.00144 0.00092 -0.00067 5.41190 R33 2.34791 0.00164 0.00301 0.00096 0.00398 2.35189 R34 2.62444 0.00201 -0.00040 0.00057 0.00017 2.62460 R35 5.56933 0.00177 0.03572 0.01325 0.04896 5.61829 R36 5.45706 -0.00073 -0.01240 -0.00429 -0.01668 5.44038 R37 5.58368 -0.00003 0.02484 0.00464 0.02939 5.61307 R38 5.45778 -0.00042 -0.00938 -0.00319 -0.01233 5.44545 R39 1.85472 0.00260 0.00291 0.00269 0.00560 1.86032 R40 5.43390 0.00010 0.00676 0.00086 0.00746 5.44136 R41 7.80341 0.00024 -0.05725 -0.00912 -0.06617 7.73724 R42 5.44522 0.00058 -0.00678 0.00458 -0.00230 5.44292 R43 5.58968 0.00114 0.02529 0.01060 0.03584 5.62553 R44 5.45308 -0.00054 -0.00942 -0.00369 -0.01301 5.44007 R45 5.57478 0.00162 0.02753 0.01247 0.03996 5.61474 R46 5.44454 -0.00048 -0.00600 -0.00312 -0.00912 5.43542 R47 5.60149 -0.00007 0.02710 0.00476 0.03173 5.63322 R48 5.44272 -0.00036 -0.00717 -0.00280 -0.00976 5.43296 R49 5.58877 0.00136 0.03446 0.01115 0.04548 5.63425 R50 5.45179 -0.00069 -0.01257 -0.00427 -0.01676 5.43503 R51 5.46889 0.00061 -0.00252 0.00488 0.00229 5.47119 R52 7.77429 0.00020 -0.05852 -0.00689 -0.06522 7.70906 R53 5.45880 0.00018 -0.00686 0.00160 -0.00542 5.45338 R54 5.47283 0.00027 -0.01664 0.00153 -0.01522 5.45762 R55 5.46447 0.00021 0.00227 0.00123 0.00338 5.46785 A1 1.62347 -0.00020 0.01797 -0.00008 0.01786 1.64132 A2 1.64113 -0.00001 0.01218 0.00002 0.01227 1.65340 A3 2.79667 0.00006 0.00679 0.00228 0.00978 2.80645 A4 1.63900 -0.00010 0.00014 -0.00045 -0.00034 1.63865 A5 2.08923 0.00004 -0.00093 -0.00049 -0.00116 2.08807 A6 1.22864 0.00023 0.00579 0.00226 0.00800 1.23664 A7 2.07742 -0.00005 0.00367 0.00114 0.00493 2.08235 A8 1.80514 -0.00005 -0.00623 -0.00186 -0.00774 1.79740 A9 2.09547 0.00007 -0.01029 -0.00054 -0.01079 2.08469 A10 1.49047 0.00010 -0.02625 0.00033 -0.02612 1.46435 A11 2.09435 0.00151 0.00106 0.00170 0.00309 2.09744 A12 2.08182 -0.00182 -0.00309 -0.00244 -0.00681 2.07501 A13 2.10533 0.00041 0.00261 0.00361 0.00494 2.11027 A14 1.78007 0.00014 -0.01405 -0.00058 -0.01464 1.76542 A15 1.79164 -0.00003 -0.01351 -0.00092 -0.01454 1.77711 A16 1.79416 0.00009 -0.01812 -0.00130 -0.01948 1.77468 A17 2.01713 -0.00003 0.00835 0.00046 0.00914 2.02626 A18 2.01364 -0.00005 0.01022 0.00094 0.01159 2.02522 A19 2.01492 -0.00005 0.01130 0.00057 0.01228 2.02720 A20 2.09397 0.00075 0.00110 0.00119 0.00236 2.09634 A21 2.06217 -0.00029 0.00154 -0.00034 0.00109 2.06326 A22 2.12704 -0.00046 -0.00369 -0.00083 -0.00464 2.12240 A23 2.13544 0.00023 0.00417 0.00135 0.00555 2.14098 A24 2.13918 0.00006 0.00402 0.00051 0.00462 2.14380 A25 1.91341 -0.00027 0.00068 -0.00063 0.00020 1.91361 A26 2.08436 0.00208 0.00560 0.00499 0.00974 2.09410 A27 2.09308 -0.00205 -0.00692 -0.00448 -0.01120 2.08188 A28 2.10490 0.00002 0.00137 0.00044 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-0.00071 -0.02406 -0.02181 -0.04596 -1.77782 D161 -1.09465 0.00058 0.01033 0.00466 0.01485 -1.07980 D162 1.66458 0.00056 -0.00285 0.00075 -0.00209 1.66249 D163 -0.03397 0.00000 0.00351 0.00028 0.00379 -0.03018 D164 2.29953 -0.00031 -0.01928 -0.00263 -0.02200 2.27753 D165 -2.31441 0.00038 0.02468 0.00352 0.02831 -2.28610 D166 0.01909 0.00007 0.00188 0.00061 0.00251 0.02160 D167 -0.49658 -0.00008 0.00253 -0.00048 0.00211 -0.49447 D168 1.49447 -0.00013 0.00436 -0.00012 0.00429 1.49876 D169 2.29442 0.00005 0.00942 0.00153 0.01100 2.30543 D170 -2.35190 0.00026 0.00183 0.00205 0.00387 -2.34803 D171 -0.36085 0.00021 0.00366 0.00241 0.00605 -0.35480 D172 0.43910 0.00039 0.00872 0.00406 0.01276 0.45186 D173 0.32117 -0.00022 0.00205 0.00100 0.00307 0.32424 D174 1.74094 0.00003 0.00545 0.00183 0.00733 1.74827 D175 0.47911 0.00006 -0.00644 0.00103 -0.00547 0.47364 D176 -1.51361 0.00009 -0.00182 0.00033 -0.00152 -1.51512 D177 -2.30439 -0.00018 -0.00868 -0.00234 -0.01107 -2.31546 D178 2.34200 -0.00035 -0.00425 -0.00173 -0.00600 2.33600 D179 0.34928 -0.00032 0.00038 -0.00243 -0.00204 0.34724 D180 -0.44150 -0.00058 -0.00649 -0.00510 -0.01160 -0.45310 D181 -0.33309 0.00045 -0.00004 0.00394 0.00391 -0.32919 D182 -1.74366 0.00013 -0.00097 0.00278 0.00174 -1.74192 D183 -0.49710 -0.00018 0.02477 0.00279 0.02818 -0.46892 D184 2.31561 -0.00012 -0.00430 -0.00229 -0.00652 2.30909 D185 -2.35659 -0.00019 0.02657 0.00496 0.03217 -2.32443 D186 0.45612 -0.00012 -0.00250 -0.00012 -0.00254 0.45358 D187 0.29506 0.00071 0.03187 0.02315 0.05508 0.35014 D188 1.70729 0.00076 0.02947 0.02260 0.05212 1.75941 D189 0.48100 0.00011 -0.01592 0.00061 -0.01570 0.46530 D190 -1.50651 0.00018 0.00148 0.00088 0.00227 -1.50425 D191 -2.30278 0.00000 -0.00659 -0.00101 -0.00767 -2.31046 D192 2.34053 -0.00020 -0.01094 -0.00147 -0.01271 2.32783 D193 0.35303 -0.00012 0.00647 -0.00120 0.00526 0.35829 D194 -0.44325 -0.00031 -0.00161 -0.00309 -0.00468 -0.44793 D195 -0.32485 0.00016 -0.01573 -0.00221 -0.01801 -0.34286 D196 -1.73668 -0.00003 -0.01036 -0.00225 -0.01260 -1.74928 D197 -0.00712 -0.00004 0.00840 -0.00002 0.00843 0.00131 D198 2.32512 -0.00027 -0.03296 -0.00382 -0.03680 2.28831 D199 -2.32497 0.00017 0.03239 0.00276 0.03524 -2.28973 D200 0.00727 -0.00006 -0.00897 -0.00104 -0.01000 -0.00273 D201 1.13165 -0.00049 -0.03671 -0.00587 -0.04230 1.08935 D202 -1.68768 -0.00042 0.00873 0.00052 0.00902 -1.67867 Item Value Threshold Converged? Maximum Force 0.011113 0.000450 NO RMS Force 0.000997 0.000300 NO Maximum Displacement 0.375933 0.001800 NO RMS Displacement 0.043653 0.001200 NO Predicted change in Energy=-3.478044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.316728 -0.641508 2.227508 2 6 0 0.318794 0.919978 -3.395099 3 52 0 0.642498 0.294977 5.953096 4 6 0 1.129954 0.427518 -4.439009 5 48 0 3.521652 0.461860 6.239404 6 6 0 1.827086 -0.790720 -4.280290 7 48 0 -0.798100 2.809423 6.061747 8 6 0 1.707478 -1.514502 -3.089396 9 48 0 -0.637654 -1.970344 7.242937 10 6 0 0.946733 -0.990037 -2.006129 11 52 0 3.291280 -0.671975 1.755439 12 6 0 0.250784 0.237641 -2.175857 13 52 0 -1.257361 1.765055 1.507107 14 16 0 0.882575 -1.914249 -0.461091 15 52 0 -1.097272 -3.202783 2.785979 16 6 0 1.171225 1.188661 -5.716550 17 52 0 5.050299 2.694544 5.270285 18 8 0 0.582052 2.261639 -5.941351 19 52 0 5.205594 -1.857224 6.415283 20 8 0 1.961627 0.578899 -6.682182 21 48 0 4.211968 -2.572764 3.709099 22 1 0 -0.223502 1.849019 -3.545576 23 48 0 4.044628 1.984339 2.564110 24 1 0 2.432237 -1.166151 -5.098396 25 1 0 2.228894 -2.457986 -2.960456 26 52 0 -3.660480 2.946619 5.980622 27 52 0 0.310030 5.264529 5.066382 28 1 0 -0.296601 0.665957 -1.341704 29 52 0 0.636123 -4.525056 7.521015 30 52 0 -3.488701 -2.279323 7.328839 31 1 0 1.967125 1.109302 -7.511497 32 48 0 0.427079 3.897325 2.431041 33 48 0 -3.466272 1.592766 3.336515 34 48 0 -3.342298 -2.356359 4.351916 35 48 0 0.714165 -4.559014 4.541260 36 48 0 3.073080 4.657842 4.546205 37 48 0 3.355650 -4.045323 6.721246 38 52 0 3.112236 4.508748 1.537492 39 52 0 3.455435 -5.332256 4.031688 40 48 0 -4.515297 0.222615 6.349898 41 52 0 -5.426472 -0.510682 3.583468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.835405 0.000000 3 Te 3.855274 9.374655 0.000000 4 C 6.800485 1.410760 10.404375 0.000000 5 Cd 5.252072 10.163259 2.898163 10.943030 0.000000 6 C 6.682431 2.446424 10.358773 1.412546 10.728675 7 Cd 5.277608 9.708212 2.899925 10.938772 4.919641 8 C 5.564690 2.819324 9.283052 2.434426 9.706892 9 Cd 5.275526 11.065105 2.904163 12.055788 4.921638 10 C 4.294422 2.443707 8.068028 2.821691 8.759397 11 Te 3.011932 6.156137 5.056814 6.652172 4.630832 12 C 4.490755 1.398842 8.138587 2.435334 9.031361 13 Te 2.964503 5.218242 5.053455 6.545576 6.850687 14 S 3.027973 4.118142 6.788233 4.622651 7.583354 15 Te 2.978493 7.563606 5.029091 8.386899 6.833024 16 C 8.196813 2.487562 11.715753 1.487667 12.206457 17 Te 6.541745 10.031206 5.064865 10.713491 2.874166 18 O 8.673461 2.890114 12.056089 2.433358 12.659038 19 Te 6.551063 11.306514 5.066303 11.817213 2.871366 20 O 9.142082 3.690548 12.707123 2.397170 13.015943 21 Cd 4.593229 8.821886 5.099076 9.213694 4.010975 22 H 6.310552 1.086208 9.663838 2.156556 10.568643 23 Cd 4.572265 7.108225 5.090546 7.743557 4.012386 24 H 7.643265 3.423418 11.290418 2.161137 11.505780 25 H 5.819875 3.904873 9.462921 3.423437 9.738283 26 Te 6.540543 10.384895 5.054462 11.741500 7.604210 27 Te 6.552902 9.511670 5.058976 10.696794 5.895432 28 H 3.850314 2.158626 7.364350 3.418363 8.490814 29 Te 6.573064 12.202895 5.068642 12.954305 5.902384 30 Te 6.571705 11.820973 5.058310 12.928310 7.605656 31 H 10.031818 4.438195 13.554078 3.256666 13.853629 32 Cd 4.544734 6.543717 5.042636 7.728595 5.990194 33 Cd 4.531331 7.752032 5.041105 9.107242 7.650934 34 Cd 4.565337 9.173561 5.046976 10.248481 7.656290 35 Cd 4.567083 9.652018 5.055655 10.280252 5.997904 36 Cd 6.407568 9.199023 5.188608 10.119557 4.546911 37 Cd 6.404270 11.671210 5.175853 12.227482 4.535904 38 Te 5.900519 6.709176 6.584302 7.503628 6.217146 39 Te 5.925341 10.202260 6.578007 10.504073 6.200821 40 Cd 6.410091 10.900446 5.173542 12.178314 8.041268 41 Te 5.902550 9.151791 6.564802 10.403224 9.384496 6 7 8 9 10 6 C 0.000000 7 Cd 11.261010 0.000000 8 C 1.398712 10.426776 0.000000 9 Cd 11.842770 4.926168 10.604930 0.000000 10 C 2.446745 9.086856 1.423821 9.434855 0.000000 11 Te 6.211922 6.883854 5.166304 6.872767 4.443811 12 C 2.823277 8.693235 2.454897 9.714844 1.421389 13 Te 7.038449 4.695356 6.377586 6.872917 4.979095 14 S 4.091540 8.227099 2.783568 7.852788 1.801506 15 Te 8.018858 6.853231 6.725842 4.647002 5.660256 16 C 2.531984 12.051281 3.807440 13.461042 4.308637 17 Te 10.665348 5.902828 9.938550 7.616124 9.130257 18 O 3.691358 12.094596 4.864100 13.900461 5.117848 19 Te 11.267077 7.612287 10.133765 5.902656 9.476818 20 O 2.768220 13.228721 4.165937 14.393187 5.035578 21 Cd 8.526059 7.720341 7.322016 6.030734 6.769831 22 H 3.422417 9.672289 3.905133 11.452120 3.435053 23 Cd 7.711306 6.030443 7.047431 7.710688 6.271439 24 H 1.084645 12.279619 2.163956 12.742819 3.435092 25 H 2.164067 10.876968 1.085662 10.609624 2.170150 26 Te 12.221595 2.866814 11.444728 5.908252 10.025560 27 Te 11.239563 2.871628 10.696955 7.614387 9.462843 28 H 3.907331 7.723797 3.438773 8.986794 2.174777 29 Te 12.435210 7.614529 11.081158 2.868168 10.166578 30 Te 12.854782 5.894081 11.667255 2.869027 10.415227 31 H 3.751052 13.955996 5.148470 15.295830 5.979758 32 Cd 8.305404 3.983292 7.835976 7.662737 6.621542 33 Cd 9.576866 4.003284 8.815619 5.996413 7.395223 34 Cd 10.182767 6.006810 9.032281 3.977701 7.790209 35 Cd 9.657037 7.674157 8.275423 3.978402 7.460561 36 Cd 10.447312 4.549676 9.912875 8.060692 8.908028 37 Cd 11.574227 8.042146 10.265000 4.530362 9.555350 38 Te 7.973866 6.216697 7.724051 9.412354 6.890812 39 Te 9.610726 9.407477 8.266827 6.194186 7.848801 40 Cd 12.419885 4.537859 11.438565 4.543424 10.056215 41 Te 10.701926 6.211827 9.819776 6.201218 8.490648 11 12 13 14 15 11 Te 0.000000 12 C 5.052436 0.000000 13 Te 5.166325 4.262830 0.000000 14 S 3.501158 2.823157 4.689393 0.000000 15 Te 5.169757 6.186565 5.132305 4.015418 0.000000 16 C 7.986690 3.779968 7.642740 6.109928 9.834829 17 Te 5.175108 9.193299 7.403515 8.453376 8.873718 18 O 8.671019 4.287803 7.688275 6.896492 10.432945 19 Te 5.175284 10.136384 8.887119 8.122577 7.396519 20 O 8.632851 4.832226 8.878812 6.788381 10.644438 21 Cd 2.877056 7.630338 7.319767 5.376707 5.425597 22 H 6.841773 2.167399 5.158053 4.989954 8.146948 23 Cd 2.877062 6.317554 5.410770 5.860836 7.307161 24 H 6.925115 3.907762 8.114048 4.946282 8.875172 25 H 5.153461 3.434374 7.067331 2.890511 6.681289 26 Te 8.903559 9.442706 5.213771 9.260834 7.388567 27 Te 7.422418 8.816073 5.231775 9.078305 8.881222 28 H 4.924961 1.085769 3.201063 2.970420 5.713667 29 Te 7.425494 10.810231 8.906058 8.401849 5.212833 30 Te 8.922696 10.519415 7.431584 8.940042 5.216252 31 H 9.529031 5.672273 9.600132 7.747667 11.576814 32 Cd 5.434941 5.886245 2.870116 6.507403 7.270568 33 Cd 7.300230 6.785212 2.873274 6.755252 5.377038 34 Cd 7.320055 7.889924 5.424569 6.419506 2.865089 35 Cd 5.432439 8.266938 7.286071 5.660976 2.863856 36 Cd 6.020210 8.525822 6.029681 8.547730 9.070813 37 Cd 6.003570 10.350962 9.067944 7.889457 6.002059 38 Te 5.188395 6.341863 5.159666 7.086650 8.873916 39 Te 5.189073 8.934604 8.885706 6.203825 5.178184 40 Cd 9.102307 9.767509 6.037043 8.949456 6.009805 41 Te 8.908811 8.121640 5.183796 7.624469 5.159977 16 17 18 19 20 16 C 0.000000 17 Te 11.748423 0.000000 18 O 1.244565 12.076979 0.000000 19 Te 13.142865 4.696140 13.821309 0.000000 20 O 1.388881 12.525068 2.298623 13.711368 0.000000 21 Cd 10.594210 5.557394 11.387665 2.970306 11.089443 22 H 2.663544 10.307632 2.561038 11.934405 4.028188 23 Cd 8.801072 2.973071 9.187447 5.562102 9.581653 24 H 2.741789 11.369642 3.985411 11.863132 2.403134 25 H 4.691775 10.112071 5.820024 9.855259 4.810961 26 Te 12.777309 8.743328 12.672873 10.093220 14.055632 27 Te 11.559670 5.395975 11.413218 8.746739 12.755848 28 H 4.644029 8.742019 4.947220 9.839280 5.798954 29 Te 14.427960 8.756333 15.076387 5.405556 15.150516 30 Te 14.280196 10.094133 14.604428 8.752343 15.303079 31 H 1.965093 13.243598 2.389909 14.602848 0.984439 32 Cd 8.618228 5.557171 8.532083 8.474858 9.819248 33 Cd 10.179767 8.802577 10.144709 9.827639 11.439594 34 Cd 11.589352 9.838227 11.944781 8.807558 12.589626 35 Cd 11.767214 8.482195 12.506953 5.566378 12.406448 36 Cd 10.998927 2.878927 11.042456 7.105431 11.997907 37 Cd 13.669860 7.099502 14.415685 2.881611 14.247056 38 Te 8.210458 4.580520 8.208801 8.288582 9.183172 39 Te 11.948561 8.276910 12.860213 4.562941 12.327215 40 Cd 13.374189 9.938643 13.461626 9.941112 14.557217 41 Te 11.528560 11.085195 11.597858 11.084817 12.694674 21 22 23 24 25 21 Cd 0.000000 22 H 9.584147 0.000000 23 Cd 4.701722 7.454093 0.000000 24 H 9.094942 4.307604 8.440343 0.000000 25 H 6.959075 4.990682 7.317921 2.506187 0.000000 26 Te 9.879212 10.186559 8.483350 13.295891 11.993221 27 Te 8.859486 9.279880 5.564911 12.213932 11.302628 28 H 7.505139 2.502405 5.986633 4.991583 4.330993 29 Te 5.579320 12.799891 8.863467 13.181722 10.801432 30 Te 8.514043 12.081293 9.880917 13.810606 11.772528 31 H 12.020761 4.590704 10.324706 3.349190 5.788440 32 Cd 7.604003 6.351280 4.094372 9.292571 8.526708 33 Cd 8.743330 7.612121 7.560659 10.656066 9.407197 34 Cd 7.584654 9.475361 8.752405 11.138683 9.193438 35 Cd 4.107591 10.360454 7.603721 10.362733 7.936275 36 Cd 7.367460 9.177900 3.467019 11.284852 10.377745 37 Cd 3.460453 12.367749 7.356174 12.200256 9.875453 38 Te 7.488197 6.636180 2.880267 8.757961 8.339496 39 Te 2.879445 11.068885 7.485553 10.087705 7.658715 40 Cd 9.536933 10.908028 9.524084 13.463295 11.804762 41 Te 9.857357 9.135773 9.847129 11.728755 10.257659 26 27 28 29 30 26 Te 0.000000 27 Te 4.687589 0.000000 28 H 8.374579 7.910654 0.000000 29 Te 8.755543 10.097898 10.313311 0.000000 30 Te 5.399784 8.744071 9.697551 4.700470 0.000000 31 H 14.733735 13.349716 6.586908 16.108817 16.170479 32 Cd 5.496499 2.971190 5.019867 9.843172 8.801860 33 Cd 2.976901 5.543892 5.726389 8.471566 5.561675 34 Cd 5.556572 8.481031 7.129374 5.529401 2.981516 35 Cd 8.805896 9.845866 7.932920 2.980971 5.534589 36 Cd 7.094129 2.876300 7.871300 9.955595 9.946069 37 Cd 9.932867 9.934169 10.027276 2.874996 7.094580 38 Te 8.249323 4.569096 5.888716 11.115004 11.099098 39 Te 11.089380 11.102073 8.884237 4.558014 8.271193 40 Cd 2.878763 7.095921 8.783774 7.102747 2.876094 41 Te 4.562676 8.274029 7.208147 8.268889 4.572839 31 32 33 34 35 31 H 0.000000 32 Cd 10.440253 0.000000 33 Cd 12.142278 4.614006 0.000000 34 Cd 13.451445 7.550266 4.079460 0.000000 35 Cd 13.377917 8.720384 7.534710 4.619787 0.000000 36 Cd 12.617584 3.471833 7.322647 9.507567 9.513933 37 Cd 15.200958 9.490418 9.475393 7.302660 3.463187 38 Te 9.734049 2.895227 7.417291 9.834210 9.848739 39 Te 13.302400 9.844702 9.815764 7.427495 2.893463 40 Cd 15.327957 7.299864 3.472498 3.466837 7.313167 41 Te 13.430855 7.417727 2.885804 2.888047 7.417127 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.975284 0.000000 38 Te 3.012659 10.005133 0.000000 39 Te 10.010643 2.983266 10.157960 0.000000 40 Cd 8.972626 8.961305 9.985462 9.988155 0.000000 41 Te 9.994143 9.973214 10.113864 10.116162 3.003514 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.484892 -0.042285 1.926119 2 6 0 -4.677165 0.701962 5.916470 3 52 0 0.691130 0.076813 -1.743475 4 6 0 -5.185518 -0.238958 6.836520 5 48 0 -0.399392 -2.407495 -2.762457 6 6 0 -4.459914 -1.417591 7.118673 7 48 0 -0.571279 2.508655 -2.693231 8 6 0 -3.231588 -1.649365 6.491064 9 48 0 3.577182 0.169855 -1.433304 10 6 0 -2.745620 -0.738810 5.510254 11 52 0 -1.872662 -2.697656 1.618169 12 6 0 -3.484667 0.443156 5.232564 13 52 0 -2.060472 2.463320 1.759478 14 16 0 -1.198491 -1.113630 4.666851 15 52 0 2.281347 0.038144 3.027423 16 6 0 -6.457921 0.080038 7.538223 17 52 0 -3.185206 -2.738121 -3.387561 18 8 0 -7.152373 1.096523 7.355367 19 52 0 0.775232 -4.967693 -2.205330 20 8 0 -6.828358 -0.896597 8.453619 21 48 0 0.241777 -4.397504 0.660508 22 1 0 -5.242203 1.610432 5.728695 23 48 0 -3.717963 -2.154782 -0.521373 24 1 0 -4.854286 -2.123015 7.842068 25 1 0 -2.659206 -2.545775 6.708988 26 52 0 0.395570 5.116238 -1.997288 27 52 0 -3.374070 2.653855 -3.301118 28 1 0 -3.143692 1.121373 4.456257 29 52 0 5.142534 -2.134264 -0.749861 30 52 0 4.963217 2.562049 -0.666730 31 1 0 -7.673218 -0.653962 8.896857 32 48 0 -3.813838 1.937866 -0.451217 33 48 0 -0.088905 4.337830 0.834902 34 48 0 3.363194 2.412893 1.844668 35 48 0 3.535345 -2.202905 1.759804 36 48 0 -4.274394 -0.077237 -3.240639 37 48 0 3.296051 -4.327425 -0.964681 38 52 0 -5.795899 -0.163902 -0.641865 39 52 0 2.773793 -4.990998 1.896576 40 48 0 2.964361 4.626109 -0.793810 41 52 0 2.379733 5.115204 2.111374 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0102103 0.0098592 0.0079401 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3915.4830950395 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15883 LenP2D= 42257. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7628 S= 0.5064 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) = -1160.84828458 A.U. after 15 cycles Convg = 0.9207D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7623 S= 0.5062 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7623, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15883 LenP2D= 42257. 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 -0.000707360 -0.000987408 -0.001266773 2 6 0.000695578 0.003718935 0.002825776 3 52 0.000217635 0.000075715 0.000048869 4 6 -0.003886896 -0.001660047 -0.005233435 5 48 -0.000162942 0.000003800 0.000093174 6 6 -0.000350649 -0.003174263 -0.002153549 7 48 0.000174706 -0.000254271 0.000149157 8 6 0.003067049 0.002511577 0.003086895 9 48 0.000018006 0.000322989 0.000252320 10 6 -0.000571405 -0.000418338 -0.001471769 11 52 -0.000734575 -0.000019348 -0.000029076 12 6 0.002689897 0.001039875 0.002057348 13 52 0.000398210 -0.000537023 -0.000156735 14 16 -0.000317508 -0.000050782 -0.000258352 15 52 0.000261051 0.000335243 -0.000896476 16 6 0.001366286 0.001735081 0.001100245 17 52 0.000058569 0.000391711 -0.000562475 18 8 -0.000132348 -0.001169611 0.000572349 19 52 0.000064055 -0.000324444 -0.000173345 20 8 0.000435019 -0.000302299 -0.000825630 21 48 0.000338941 0.000635768 0.000263623 22 1 0.000285640 0.000022350 0.000423293 23 48 0.000601566 -0.000082633 0.000652984 24 1 0.000049434 -0.000140294 0.000209967 25 1 -0.000231072 -0.000167456 -0.000272496 26 52 -0.000469204 -0.000166526 -0.000271689 27 52 0.000284248 0.000261142 -0.000503934 28 1 -0.002843285 -0.001564634 -0.000973454 29 52 0.000282985 -0.000261313 -0.000403380 30 52 -0.000525838 0.000027159 -0.000519912 31 1 -0.000148560 -0.000200255 0.000801347 32 48 -0.000281097 0.000185164 0.000427124 33 48 0.000105005 0.000698430 0.000416484 34 48 0.000583984 -0.000485244 0.000951964 35 48 -0.000758850 0.000325809 0.000707124 36 48 -0.000308742 -0.000590815 -0.000883663 37 48 -0.000108268 0.000328377 0.000354059 38 52 -0.000309554 -0.000343300 0.001537352 39 52 -0.000077994 0.000090099 -0.000221607 40 48 0.000274788 -0.000165767 -0.000764714 41 52 0.000673497 0.000356847 0.000911010 ------------------------------------------------------------------- Cartesian Forces: Max 0.005233435 RMS 0.001152322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003350138 RMS 0.000488875 Search for a local minimum. Step number 26 out of a maximum of 100 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 22 23 24 25 26 DE= -3.85D-04 DEPred=-3.48D-04 R= 1.11D+00 SS= 1.41D+00 RLast= 6.22D-01 DXNew= 1.0607D+00 1.8645D+00 Trust test= 1.11D+00 RLast= 6.22D-01 DXMaxT set to 1.06D+00 ITU= 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00215 0.00244 0.00280 0.00286 0.00370 Eigenvalues --- 0.00460 0.00648 0.00679 0.01044 0.01107 Eigenvalues --- 0.01225 0.01292 0.01333 0.01465 0.01569 Eigenvalues --- 0.01983 0.02073 0.02203 0.02229 0.02267 Eigenvalues --- 0.02331 0.02483 0.02505 0.02519 0.02640 Eigenvalues --- 0.02763 0.02927 0.03080 0.03273 0.03377 Eigenvalues --- 0.03431 0.03719 0.04560 0.05038 0.05144 Eigenvalues --- 0.05476 0.05586 0.05608 0.05725 0.06232 Eigenvalues --- 0.06238 0.06346 0.06513 0.06534 0.06605 Eigenvalues --- 0.06734 0.06782 0.06873 0.06917 0.07061 Eigenvalues --- 0.07076 0.07162 0.07217 0.07327 0.07435 Eigenvalues --- 0.07468 0.07657 0.07729 0.07778 0.07845 Eigenvalues --- 0.07929 0.07998 0.08135 0.08161 0.08205 Eigenvalues --- 0.08330 0.08431 0.08534 0.08814 0.08857 Eigenvalues --- 0.09046 0.09364 0.09880 0.09976 0.10359 Eigenvalues --- 0.10984 0.11495 0.11723 0.11837 0.12291 Eigenvalues --- 0.12912 0.14444 0.14498 0.15124 0.15487 Eigenvalues --- 0.15702 0.15801 0.15896 0.15985 0.16091 Eigenvalues --- 0.16190 0.17602 0.18581 0.20310 0.20860 Eigenvalues --- 0.21971 0.22887 0.23792 0.24501 0.24969 Eigenvalues --- 0.25417 0.25637 0.27451 0.27683 0.28425 Eigenvalues --- 0.28669 0.30538 0.33567 0.37102 0.37194 Eigenvalues --- 0.37248 0.37469 0.39983 0.45370 0.54668 Eigenvalues --- 0.59835 0.84727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-3.63899556D-04. EnCoef did 9 forward-backward iterations Matrix for removal 3 Erem= -1160.84853131180 Crem= 0.000D+00 DidBck=T Rises=T En-DIIS coefs: 0.38227 0.42857 0.00000 0.10073 0.08842 Point # 5 is marked for removal RFO step: Lambda=-2.02213766D-03 EMin= 2.15052100D-03 Iteration 1 RMS(Cart)= 0.05494857 RMS(Int)= 0.00235065 Iteration 2 RMS(Cart)= 0.00396920 RMS(Int)= 0.00034127 Iteration 3 RMS(Cart)= 0.00002240 RMS(Int)= 0.00034083 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00034083 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 7.28541 0.00069 0.02300 0.07322 0.09564 7.38105 R2 5.69173 -0.00062 -0.00944 -0.01190 -0.02124 5.67049 R3 5.60210 -0.00083 -0.00765 -0.01340 -0.02086 5.58124 R4 5.72204 0.00004 -0.01043 -0.00205 -0.01248 5.70956 R5 5.62854 -0.00079 -0.01846 -0.02636 -0.04483 5.58370 R6 2.66595 0.00335 0.01504 0.00515 0.02039 2.68634 R7 2.64343 0.00057 -0.00106 -0.00416 -0.00493 2.63850 R8 2.05263 -0.00018 -0.00066 0.00038 -0.00028 2.05236 R9 5.47673 0.00010 0.01082 0.01495 0.02583 5.50256 R10 5.48006 0.00002 0.00919 0.01430 0.02349 5.50356 R11 5.48807 0.00000 0.01315 0.01488 0.02827 5.51634 R12 2.66933 0.00219 0.00911 0.00669 0.01572 2.68505 R13 2.81128 -0.00134 -0.00311 -0.00238 -0.00549 2.80579 R14 5.43139 0.00010 0.00126 0.00405 0.00519 5.43658 R15 5.42610 0.00002 0.00212 0.00579 0.00783 5.43393 R16 2.64318 0.00060 -0.00290 -0.00131 -0.00450 2.63868 R17 2.04968 -0.00008 -0.00009 0.00033 0.00024 2.04992 R18 5.41749 0.00001 0.00214 0.00475 0.00680 5.42430 R19 5.42659 0.00004 0.00038 0.00385 0.00410 5.43069 R20 2.69063 -0.00041 -0.00073 -0.00548 -0.00641 2.68422 R21 2.05160 0.00000 0.00053 0.00090 0.00144 2.05304 R22 5.42005 0.00005 0.00142 0.00499 0.00635 5.42640 R23 5.42168 0.00007 0.00073 0.00191 0.00259 5.42427 R24 2.68604 -0.00013 -0.00011 -0.00128 -0.00130 2.68474 R25 3.40435 0.00001 -0.00104 0.00055 -0.00049 3.40386 R26 5.43685 -0.00017 -0.00033 -0.00035 -0.00067 5.43618 R27 5.43686 -0.00008 -0.00006 -0.00083 -0.00080 5.43606 R28 2.05181 0.00007 0.00027 0.00058 0.00085 2.05266 R29 5.42373 -0.00008 0.00155 0.00038 0.00210 5.42583 R30 5.42970 -0.00003 -0.00017 -0.00085 -0.00099 5.42871 R31 5.41423 -0.00011 0.00016 -0.00063 -0.00017 5.41407 R32 5.41190 -0.00016 0.00044 0.00114 0.00186 5.41376 R33 2.35189 -0.00105 -0.00138 -0.00187 -0.00325 2.34864 R34 2.62460 0.00040 -0.00025 0.00161 0.00136 2.62597 R35 5.61829 -0.00109 -0.02180 -0.02410 -0.04587 5.57242 R36 5.44038 0.00008 0.00877 0.00520 0.01394 5.45432 R37 5.61307 -0.00007 -0.01252 -0.01925 -0.03165 5.58141 R38 5.44545 -0.00012 0.00675 0.00287 0.00931 5.45476 R39 1.86032 -0.00078 -0.00265 -0.00044 -0.00309 1.85723 R40 5.44136 0.00007 -0.00240 -0.00239 -0.00467 5.43669 R41 7.73724 0.00014 0.02782 0.04915 0.07688 7.81412 R42 5.44292 -0.00046 0.00011 0.00832 0.00842 5.45134 R43 5.62553 -0.00078 -0.01621 -0.01706 -0.03318 5.59235 R44 5.44007 0.00000 0.00682 0.00358 0.01017 5.45025 R45 5.61474 -0.00094 -0.01776 -0.01793 -0.03564 5.57909 R46 5.43542 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0.01120 0.01843 -1.02090 D88 0.20259 -0.00008 0.00622 0.01094 0.01714 0.21973 D89 1.65216 0.00000 -0.00739 -0.00992 -0.01727 1.63489 D90 2.89408 -0.00016 -0.00832 -0.01018 -0.01857 2.87552 D91 1.05683 -0.00013 -0.00851 -0.01582 -0.02427 1.03256 D92 -0.18341 0.00006 -0.00686 -0.01649 -0.02337 -0.20679 D93 -1.63460 -0.00005 0.00626 0.00562 0.01205 -1.62254 D94 -2.87484 0.00013 0.00791 0.00495 0.01295 -2.86189 D95 0.06154 -0.00152 -0.03970 -0.06564 -0.10547 -0.04393 D96 -3.09013 -0.00171 -0.06312 -0.06633 -0.12954 3.06351 D97 -3.12971 0.00002 -0.03580 0.03464 -0.00119 -3.13090 D98 0.00181 -0.00017 -0.05922 0.03395 -0.02527 -0.02346 D99 -1.06516 -0.00005 0.01861 0.02854 0.04673 -1.01843 D100 0.16909 0.00018 0.02265 0.03072 0.05329 0.22238 D101 1.65678 -0.00019 -0.00990 -0.01765 -0.02782 1.62896 D102 2.89103 0.00003 -0.00586 -0.01547 -0.02126 2.86976 D103 1.07008 -0.00014 -0.01567 -0.02689 -0.04222 1.02786 D104 -0.16403 -0.00002 -0.01853 -0.03344 -0.05193 -0.21596 D105 -1.65413 0.00002 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0.37164 0.00009 -0.00034 -0.00396 -0.00420 0.36744 D124 -1.63516 -0.00010 -0.00197 -0.01035 -0.01230 -1.64746 D125 1.07038 -0.00072 -0.00315 -0.00602 -0.00918 1.06120 D126 2.23189 0.00003 -0.00156 -0.00375 -0.00511 2.22678 D127 0.22508 -0.00016 -0.00319 -0.01014 -0.01320 0.21188 D128 2.93062 -0.00078 -0.00437 -0.00581 -0.01008 2.92054 D129 1.65617 0.00013 0.00302 0.01040 0.01355 1.66971 D130 -0.35032 -0.00003 0.00195 0.00779 0.00985 -0.34047 D131 -1.05461 0.00064 0.00430 0.01200 0.01635 -1.03826 D132 -0.21020 0.00014 0.00260 0.00687 0.00936 -0.20084 D133 -2.21669 -0.00002 0.00153 0.00426 0.00567 -2.21102 D134 -2.92098 0.00064 0.00388 0.00847 0.01217 -2.90881 D135 -1.64444 -0.00006 -0.00265 -0.00913 -0.01228 -1.65672 D136 0.34797 0.00018 0.00326 0.00485 0.00810 0.35607 D137 1.04096 -0.00044 0.00414 0.00776 0.01147 1.05244 D138 0.24124 -0.00026 -0.01174 -0.02550 -0.03683 0.20441 D139 2.23365 -0.00002 -0.00582 -0.01152 -0.01646 2.21720 D140 2.92665 -0.00064 -0.00494 -0.00860 -0.01309 2.91356 D141 1.64585 -0.00008 0.00661 0.00827 0.01541 1.66126 D142 -1.03704 0.00000 -0.01710 -0.01935 -0.03607 -1.07311 D143 -0.23880 0.00013 0.01579 0.02735 0.04285 -0.19595 D144 -2.92168 0.00021 -0.00792 -0.00027 -0.00863 -2.93032 D145 -3.13989 -0.00012 0.00167 -0.00388 -0.00221 3.14108 D146 -0.00216 0.00020 0.00325 0.00541 0.00866 0.00650 D147 -0.48523 -0.00006 0.00229 0.00265 0.00487 -0.48036 D148 1.48520 -0.00001 0.00122 0.00007 0.00117 1.48636 D149 2.29156 -0.00023 -0.00322 -0.00658 -0.00990 2.28166 D150 -2.33978 0.00000 -0.00048 0.00801 0.00754 -2.33223 D151 -0.36935 0.00006 -0.00155 0.00544 0.00385 -0.36551 D152 0.43701 -0.00017 -0.00599 -0.00121 -0.00722 0.42979 D153 0.33215 0.00057 0.00569 0.00646 0.01221 0.34436 D154 1.75864 0.00035 0.00337 0.00383 0.00712 1.76576 D155 0.47833 -0.00008 0.00122 -0.00047 0.00094 0.47927 D156 -2.28614 0.00019 -0.00106 0.00453 0.00362 -2.28252 D157 2.32635 -0.00028 0.00558 -0.00194 0.00378 2.33013 D158 -0.43811 -0.00001 0.00330 0.00306 0.00646 -0.43166 D159 -0.34873 -0.00001 0.01562 -0.00480 0.01081 -0.33792 D160 -1.77782 0.00016 0.01821 0.00003 0.01825 -1.75957 D161 -1.07980 -0.00011 -0.01071 -0.00094 -0.01156 -1.09136 D162 1.66249 -0.00008 -0.00167 0.00476 0.00319 1.66568 D163 -0.03018 0.00004 -0.00157 -0.00293 -0.00445 -0.03463 D164 2.27753 0.00056 0.00940 0.01791 0.02753 2.30506 D165 -2.28610 -0.00049 -0.01224 -0.02158 -0.03400 -2.32011 D166 0.02160 0.00002 -0.00127 -0.00074 -0.00202 0.01958 D167 -0.49447 -0.00012 -0.00066 -0.00272 -0.00357 -0.49804 D168 1.49876 -0.00006 -0.00179 -0.00448 -0.00634 1.49242 D169 2.30543 -0.00026 -0.00460 -0.00918 -0.01383 2.29159 D170 -2.34803 -0.00001 -0.00370 0.00163 -0.00220 -2.35023 D171 -0.35480 0.00005 -0.00483 -0.00013 -0.00498 -0.35977 D172 0.45186 -0.00016 -0.00764 -0.00484 -0.01247 0.43940 D173 0.32424 0.00047 0.00162 0.00649 0.00810 0.33234 D174 1.74827 0.00024 -0.00045 0.00298 0.00254 1.75080 D175 0.47364 0.00014 0.00165 0.00726 0.00911 0.48274 D176 -1.51512 0.00000 0.00061 0.00176 0.00245 -1.51268 D177 -2.31546 0.00026 0.00477 0.00733 0.01218 -2.30328 D178 2.33600 0.00007 0.00440 0.00149 0.00603 2.34203 D179 0.34724 -0.00008 0.00336 -0.00401 -0.00063 0.34661 D180 -0.45310 0.00018 0.00751 0.00156 0.00910 -0.44399 D181 -0.32919 -0.00055 -0.00519 -0.00438 -0.00963 -0.33882 D182 -1.74192 -0.00035 -0.00377 -0.00345 -0.00719 -1.74910 D183 -0.46892 0.00006 -0.01164 -0.01761 -0.03021 -0.49912 D184 2.30909 -0.00016 0.00353 -0.00026 0.00308 2.31217 D185 -2.32443 0.00024 -0.01554 -0.01619 -0.03264 -2.35707 D186 0.45358 0.00002 -0.00038 0.00116 0.00065 0.45423 D187 0.35014 -0.00003 -0.02150 -0.00554 -0.02710 0.32304 D188 1.75941 -0.00015 -0.02071 -0.00374 -0.02433 1.73508 D189 0.46530 0.00014 0.00580 0.01569 0.02221 0.48751 D190 -1.50425 -0.00006 -0.00111 -0.00083 -0.00170 -1.50595 D191 -2.31046 0.00018 0.00278 0.00681 0.00983 -2.30063 D192 2.32783 0.00011 0.00712 0.00833 0.01602 2.34385 D193 0.35829 -0.00009 0.00021 -0.00819 -0.00789 0.35039 D194 -0.44793 0.00016 0.00410 -0.00055 0.00364 -0.44429 D195 -0.34286 -0.00042 0.00458 0.00452 0.00920 -0.33366 D196 -1.74928 -0.00023 0.00271 0.00112 0.00369 -1.74559 D197 0.00131 -0.00011 -0.00332 -0.00867 -0.01207 -0.01076 D198 2.28831 0.00054 0.01544 0.02919 0.04464 2.33295 D199 -2.28973 -0.00062 -0.01465 -0.03045 -0.04524 -2.33497 D200 -0.00273 0.00003 0.00410 0.00741 0.01147 0.00874 D201 1.08935 0.00025 0.02170 0.02397 0.04535 1.13471 D202 -1.67867 0.00014 -0.00105 -0.00783 -0.00857 -1.68723 Item Value Threshold Converged? Maximum Force 0.003350 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.361104 0.001800 NO RMS Displacement 0.054640 0.001200 NO Predicted change in Energy=-4.246982D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.297365 -0.697447 2.174286 2 6 0 0.307296 0.925300 -3.406222 3 52 0 0.636589 0.289402 5.938190 4 6 0 1.092630 0.432547 -4.483838 5 48 0 3.524030 0.455922 6.275398 6 6 0 1.868283 -0.746045 -4.316083 7 48 0 -0.786148 2.826999 6.073280 8 6 0 1.846702 -1.417861 -3.092182 9 48 0 -0.651119 -1.935242 7.321675 10 6 0 1.025685 -0.957435 -2.028437 11 52 0 3.270943 -0.732223 1.773307 12 6 0 0.261500 0.228276 -2.197282 13 52 0 -1.242325 1.724574 1.477061 14 16 0 0.938015 -1.924501 -0.511338 15 52 0 -1.102265 -3.233000 2.759663 16 6 0 1.098734 1.202659 -5.753250 17 52 0 5.067506 2.666655 5.271923 18 8 0 0.443019 2.234250 -5.978027 19 52 0 5.195838 -1.875893 6.465807 20 8 0 1.930732 0.640900 -6.714083 21 48 0 4.193527 -2.577950 3.777689 22 1 0 -0.322050 1.795613 -3.567487 23 48 0 4.066212 1.904165 2.605198 24 1 0 2.484771 -1.106393 -5.132674 25 1 0 2.419982 -2.330932 -2.958147 26 52 0 -3.650758 2.974929 5.966503 27 52 0 0.328388 5.263372 5.033755 28 1 0 -0.428646 0.539106 -1.418210 29 52 0 0.598367 -4.508734 7.569845 30 52 0 -3.503081 -2.259444 7.341855 31 1 0 1.906728 1.177882 -7.536869 32 48 0 0.423970 3.854990 2.440770 33 48 0 -3.421689 1.619586 3.345761 34 48 0 -3.290018 -2.365034 4.393247 35 48 0 0.669613 -4.518160 4.607935 36 48 0 3.087685 4.624758 4.512394 37 48 0 3.330564 -4.055564 6.784995 38 52 0 3.124035 4.421017 1.556675 39 52 0 3.403130 -5.325086 4.102484 40 48 0 -4.511612 0.246978 6.334622 41 52 0 -5.367127 -0.501936 3.604809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.811667 0.000000 3 Te 3.905882 9.371811 0.000000 4 C 6.799996 1.421552 10.432983 0.000000 5 Cd 5.344226 10.212809 2.911830 11.030568 0.000000 6 C 6.677951 2.461284 10.379756 1.420865 10.787293 7 Cd 5.366365 9.730007 2.912357 10.987081 4.923464 8 C 5.536707 2.821134 9.269667 2.435024 9.699281 9 Cd 5.378417 11.144014 2.919121 12.166233 4.923844 10 C 4.273280 2.441120 8.072988 2.822326 8.785954 11 Te 3.000693 6.193392 5.032871 6.727079 4.663107 12 C 4.468653 1.396236 8.144344 2.441483 9.081974 13 Te 2.953464 5.185230 5.048932 6.530977 6.881255 14 S 3.021370 4.110903 6.825587 4.621724 7.642884 15 Te 2.954769 7.569442 5.053114 8.409643 6.882669 16 C 8.191363 2.492357 11.736157 1.484762 12.293415 17 Te 6.608084 10.049981 5.072304 10.768740 2.876912 18 O 8.664656 2.888936 12.075435 2.429142 12.759370 19 Te 6.618227 11.366683 5.074804 11.918890 2.875510 20 O 9.135763 3.695723 12.723143 2.391614 13.088141 21 Cd 4.613813 8.887302 5.053839 9.323705 3.986371 22 H 6.290229 1.086060 9.671895 2.167710 10.652206 23 Cd 4.599812 7.157150 5.047634 7.827022 3.982680 24 H 7.638301 3.442355 11.310528 2.174254 11.561358 25 H 5.789270 3.907334 9.444123 3.424385 9.707927 26 Te 6.592036 10.378591 5.059071 11.754704 7.610414 27 Te 6.611269 9.489601 5.064915 10.700725 5.904692 28 H 3.868098 2.154751 7.437318 3.423991 8.649981 29 Te 6.612757 12.251020 5.068123 13.036557 5.906175 30 Te 6.602045 11.839879 5.060016 12.969749 7.608602 31 H 10.020651 4.436690 13.563918 3.246426 13.925359 32 Cd 4.561987 6.540949 4.999057 7.753091 5.989024 33 Cd 4.535676 7.744458 4.995968 9.115413 7.627575 34 Cd 4.535852 9.197755 4.985090 10.287696 7.611277 35 Cd 4.545225 9.694805 4.988319 10.360925 5.972405 36 Cd 6.448139 9.171752 5.180355 10.123590 4.547283 37 Cd 6.460331 11.739253 5.182018 12.334427 4.544295 38 Te 5.879640 6.692115 6.515773 7.518131 6.176433 39 Te 5.897353 10.248521 6.522733 10.593095 6.177072 40 Cd 6.428576 10.888804 5.163616 12.185280 8.038576 41 Te 5.845605 9.131848 6.489645 10.393648 9.332857 6 7 8 9 10 6 C 0.000000 7 Cd 11.302721 0.000000 8 C 1.396330 10.438219 0.000000 9 Cd 11.966578 4.925004 10.721717 0.000000 10 C 2.447035 9.123732 1.420427 9.549470 0.000000 11 Te 6.248865 6.900566 5.115813 6.900306 4.420990 12 C 2.832025 8.732304 2.454277 9.804297 1.420703 13 Te 7.024268 4.748544 6.347831 6.921221 4.962414 14 S 4.090261 8.301005 2.782651 7.992594 1.801247 15 Te 8.066924 6.914012 6.799648 4.764416 5.712465 16 C 2.540689 12.085449 3.808919 13.559575 4.306457 17 Te 10.668243 5.910427 9.849624 7.621130 9.097560 18 O 3.698052 12.128322 4.861722 13.980840 5.111322 19 Te 11.340120 7.619411 10.138128 5.909564 9.507151 20 O 2.770906 13.254324 4.166980 14.501895 5.032799 21 Cd 8.618108 7.699375 7.351769 6.036846 6.809727 22 H 3.437728 9.706880 3.905869 11.515269 3.429918 23 Cd 7.730371 6.035280 6.958607 7.696715 6.237317 24 H 1.084772 12.318437 2.160498 12.869794 3.433279 25 H 2.158756 10.883483 1.086423 10.736060 2.166777 26 Te 12.248961 2.870414 11.470765 5.911354 10.062389 27 Te 11.220688 2.873798 10.628970 7.616696 9.437119 28 H 3.914737 7.841217 3.436439 9.086115 2.174188 29 Te 12.531791 7.613774 11.170973 2.871526 10.243111 30 Te 12.924760 5.904482 11.755746 2.870400 10.488437 31 H 3.751858 13.971661 5.147498 15.395144 5.973160 32 Cd 8.301243 3.964376 7.774361 7.648911 6.595097 33 Cd 9.606449 3.980362 8.856022 6.010054 7.436543 34 Cd 10.250932 6.004089 9.127687 3.965375 7.864137 35 Cd 9.762364 7.630061 8.383865 3.972428 7.539694 36 Cd 10.405502 4.546965 9.791979 8.056322 8.842804 37 Cd 11.675834 8.051305 10.330438 4.542861 9.622237 38 Te 7.922419 6.183053 7.572050 9.374916 6.795869 39 Te 9.705444 9.374997 8.333792 6.187986 7.894100 40 Cd 12.454985 4.539150 11.491931 4.543100 10.102130 41 Te 10.730856 6.177421 9.885744 6.173345 8.532818 11 12 13 14 15 11 Te 0.000000 12 C 5.073941 0.000000 13 Te 5.147154 4.242781 0.000000 14 S 3.476159 2.816829 4.692905 0.000000 15 Te 5.133393 6.197708 5.122716 4.071162 0.000000 16 C 8.069158 3.780911 7.617765 6.105947 9.848307 17 Te 5.198108 9.210451 7.423103 8.460350 8.898508 18 O 8.768141 4.283796 7.660188 6.886575 10.422377 19 Te 5.199304 10.189423 8.905105 8.173859 7.432586 20 O 8.701575 4.833020 8.850846 6.785337 10.675112 21 Cd 2.876703 7.683490 7.304320 5.424123 5.432391 22 H 6.915463 2.162067 5.128295 4.976651 8.119637 23 Cd 2.876637 6.352027 5.430056 5.844407 7.288859 24 H 6.960649 3.916733 8.099025 4.941507 8.926267 25 H 5.066228 3.433294 7.037804 2.889340 6.775935 26 Te 8.901451 9.460300 5.245859 9.328649 7.437542 27 Te 7.432113 8.811616 5.257405 9.098638 8.911038 28 H 5.048665 1.086219 3.232645 2.959652 5.668965 29 Te 7.416505 10.860456 8.908663 8.491121 5.259039 30 Te 8.901041 10.552533 7.441722 9.028187 5.263859 31 H 9.601508 5.667425 9.563803 7.740883 11.598641 32 Cd 5.439971 5.889905 2.871228 6.510123 7.257457 33 Cd 7.266012 6.799041 2.872749 6.815041 5.410252 34 Cd 7.250956 7.922980 5.424213 6.490400 2.865000 35 Cd 5.397718 8.306997 7.240829 5.745091 2.864838 36 Cd 6.019421 8.505065 6.031029 8.529464 9.075908 37 Cd 6.013748 10.414017 9.082702 7.968827 6.043995 38 Te 5.159883 6.313903 5.132469 7.022888 8.825687 39 Te 5.151401 8.966422 8.841425 6.239241 5.145734 40 Cd 9.073731 9.776315 6.038827 9.015594 6.042700 41 Te 8.833102 8.116583 5.147685 7.662975 5.134397 16 17 18 19 20 16 C 0.000000 17 Te 11.808847 0.000000 18 O 1.242847 12.171041 0.000000 19 Te 13.250249 4.698571 13.940286 0.000000 20 O 1.389602 12.554178 2.300833 13.809586 0.000000 21 Cd 10.710254 5.522903 11.506414 2.953556 11.205289 22 H 2.673534 10.389475 2.566795 12.024725 4.038496 23 Cd 8.897285 2.948797 9.322458 5.519891 9.643916 24 H 2.763681 11.364948 4.005405 11.935944 2.420919 25 H 4.695163 9.985956 5.819703 9.834803 4.814375 26 Te 12.769152 8.751320 12.648297 10.101587 14.049840 27 Te 11.551723 5.409149 11.421387 8.758536 12.725819 28 H 4.643896 8.915830 4.942190 9.981221 5.798560 29 Te 14.504317 8.760129 15.133961 5.411792 15.242195 30 Te 14.305406 10.099803 14.600830 8.751329 15.346260 31 H 1.958255 13.276751 2.385025 14.704378 0.982804 32 Cd 8.638989 5.566866 8.573407 8.474354 9.818964 33 Cd 10.168582 8.767718 10.111716 9.808916 11.437075 34 Cd 11.616410 9.794803 11.943714 8.748972 12.635848 35 Cd 11.843398 8.450084 12.558223 5.560573 12.505775 36 Cd 11.002278 2.886302 11.079608 7.107644 11.968435 37 Cd 13.778155 7.105954 14.518760 2.886536 14.361107 38 Te 8.239822 4.545100 8.291051 8.248819 9.171624 39 Te 12.043969 8.246554 12.943049 4.549288 12.440219 40 Cd 13.360612 9.936984 13.420095 9.937725 14.557736 41 Te 11.501577 11.031809 11.535825 11.029475 12.690325 21 22 23 24 25 21 Cd 0.000000 22 H 9.667993 0.000000 23 Cd 4.634685 7.574342 0.000000 24 H 9.191294 4.330091 8.452164 0.000000 25 H 6.969790 4.991834 7.183100 2.496449 0.000000 26 Te 9.856885 10.167008 8.485077 13.322674 12.027279 27 Te 8.831949 9.296762 5.581531 12.189347 11.221351 28 H 7.620885 2.491900 6.185058 4.999291 4.327033 29 Te 5.570776 12.830904 8.820371 13.284894 10.904115 30 Te 8.487785 12.065495 9.852195 13.885163 11.881828 31 H 12.138985 4.594022 10.394825 3.366334 5.791364 32 Cd 7.574935 6.395055 4.135055 9.285434 8.449734 33 Cd 8.706169 7.578373 7.529812 10.686491 9.458910 34 Cd 7.511836 9.460080 8.691220 11.210510 9.308505 35 Cd 4.107517 10.377121 7.536186 10.479237 8.068046 36 Cd 7.324049 9.214924 3.463602 11.235521 10.229195 37 Cd 3.460049 12.439925 7.316437 12.306250 9.936415 38 Te 7.420395 6.710087 2.884725 8.701052 8.152798 39 Te 2.876973 11.108995 7.412396 10.194552 7.732015 40 Cd 9.502503 10.862894 9.499154 13.501106 11.876371 41 Te 9.784980 9.064953 9.786544 11.762707 10.346821 26 27 28 29 30 26 Te 0.000000 27 Te 4.684079 0.000000 28 H 8.417198 8.032412 0.000000 29 Te 8.753912 10.099440 10.359564 0.000000 30 Te 5.414062 8.752156 9.696533 4.683284 0.000000 31 H 14.712447 13.311761 6.580274 16.194512 16.200545 32 Cd 5.459735 2.952329 5.158853 9.812731 8.765196 33 Cd 2.959344 5.494504 5.728975 8.459316 5.569764 34 Cd 5.578573 8.467331 7.098909 5.459464 2.958181 35 Cd 8.755439 9.796741 7.943333 2.962781 5.476083 36 Cd 7.088229 2.879820 8.014312 9.948135 9.941644 37 Cd 9.941661 9.945977 10.125968 2.878585 7.087654 38 Te 8.211917 4.540407 6.044891 11.057923 11.046064 39 Te 11.050889 11.065113 8.919042 4.533841 8.221157 40 Cd 2.884146 7.090984 8.767117 7.089037 2.883367 41 Te 4.540057 8.229190 7.120610 8.207500 4.530896 31 32 33 34 35 31 H 0.000000 32 Cd 10.436415 0.000000 33 Cd 12.125129 4.539287 0.000000 34 Cd 13.486515 7.502971 4.122107 0.000000 35 Cd 13.471140 8.652548 7.483566 4.512285 0.000000 36 Cd 12.588103 3.461148 7.263886 9.462901 9.457757 37 Cd 15.314440 9.481426 9.467237 7.239506 3.469041 38 Te 9.730997 2.896957 7.341344 9.758930 9.759265 39 Te 13.416496 9.793390 9.766230 7.324252 2.894603 40 Cd 15.312738 7.248434 3.464863 3.476182 7.247971 41 Te 13.411478 7.339932 2.890103 2.899509 7.319737 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.976174 0.000000 38 Te 2.962956 9.961446 0.000000 39 Te 9.963279 2.968639 10.076981 0.000000 40 Cd 8.957387 8.956250 9.927461 9.933452 0.000000 41 Te 9.929278 9.919258 10.026473 10.021370 2.957138 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.519226 -0.039979 2.000037 2 6 0 -4.839721 0.638354 5.827395 3 52 0 0.708190 0.087937 -1.705770 4 6 0 -5.348784 -0.285105 6.780751 5 48 0 -0.262001 -2.444665 -2.765681 6 6 0 -4.647920 -1.492797 7.043670 7 48 0 -0.613702 2.466174 -2.744238 8 6 0 -3.456188 -1.760295 6.366945 9 48 0 3.607290 0.293522 -1.433332 10 6 0 -2.917792 -0.818613 5.449897 11 52 0 -1.778904 -2.738752 1.633989 12 6 0 -3.628708 0.381800 5.181559 13 52 0 -2.174623 2.392077 1.739812 14 16 0 -1.317931 -1.153147 4.692917 15 52 0 2.210244 0.130728 3.118747 16 6 0 -6.634065 0.038643 7.449897 17 52 0 -3.031115 -2.886163 -3.408884 18 8 0 -7.299082 1.074605 7.279007 19 52 0 0.997030 -4.958157 -2.160902 20 8 0 -7.043154 -0.956414 8.329386 21 48 0 0.390121 -4.362592 0.667605 22 1 0 -5.357793 1.581119 5.677983 23 48 0 -3.581129 -2.317528 -0.568190 24 1 0 -5.051119 -2.206236 7.754419 25 1 0 -2.901081 -2.670974 6.573906 26 52 0 0.240132 5.114292 -2.038750 27 52 0 -3.418910 2.508904 -3.366890 28 1 0 -3.182819 1.140260 4.544539 29 52 0 5.230870 -1.943023 -0.653900 30 52 0 4.881631 2.726915 -0.600355 31 1 0 -7.894633 -0.705035 8.750927 32 48 0 -3.835133 1.809532 -0.528954 33 48 0 -0.279057 4.317291 0.763561 34 48 0 3.247644 2.482552 1.853460 35 48 0 3.567990 -2.017994 1.797076 36 48 0 -4.215369 -0.257198 -3.279153 37 48 0 3.477948 -4.214455 -0.886522 38 52 0 -5.716417 -0.384464 -0.727729 39 52 0 2.915974 -4.833382 1.961974 40 48 0 2.800825 4.715440 -0.773021 41 52 0 2.153468 5.158261 2.078207 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0102349 0.0098623 0.0079783 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3915.9605427772 Hartrees. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15862 LenP2D= 42211. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7624 S= 0.5062 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) = -1160.84837684 A.U. after 15 cycles Convg = 0.9548D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7625 S= 0.5062 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7625, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15862 LenP2D= 42211. 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 -0.000258366 -0.000216130 -0.001052020 2 6 -0.002970299 -0.005161504 -0.007928501 3 52 0.000247637 0.000197931 0.001474599 4 6 0.003447303 0.001751778 0.006103289 5 48 -0.000814983 -0.000076696 -0.000073720 6 6 -0.000590947 0.007101889 -0.001444523 7 48 0.000311315 -0.000804868 -0.000120729 8 6 -0.001820705 -0.005214521 0.000247950 9 48 0.000368670 0.000699973 -0.000609867 10 6 0.000605022 0.001513940 0.001874337 11 52 0.000622386 0.000346455 0.000244394 12 6 -0.004248789 -0.003506716 -0.000109377 13 52 -0.000325844 0.000545355 0.000178265 14 16 0.000528304 -0.000395950 0.000177178 15 52 -0.000499843 -0.000757043 0.000464220 16 6 -0.000564305 -0.003440539 0.000721058 17 52 0.000200809 0.000153521 0.000989903 18 8 -0.000138227 0.001252425 -0.000325274 19 52 0.000045927 0.000300622 0.000712008 20 8 -0.000080730 0.000692551 -0.000177892 21 48 -0.000048605 0.000071012 -0.000782418 22 1 0.002501757 0.001721368 0.000405473 23 48 -0.000330119 -0.000057943 -0.000732471 24 1 -0.000951344 0.000322262 -0.000461612 25 1 0.000735787 0.000991107 0.000508530 26 52 0.000090895 0.000218233 0.000681288 27 52 -0.000066906 0.000336925 0.000735111 28 1 0.003361062 0.002337195 0.001691253 29 52 0.000078426 0.000282782 0.000685220 30 52 0.000108573 0.000219889 0.000912132 31 1 0.000398009 0.000092980 -0.001258723 32 48 -0.000061460 -0.000643441 -0.000848855 33 48 0.000042196 -0.000337054 -0.000547861 34 48 -0.000095951 0.000275645 -0.000651739 35 48 -0.000453550 -0.000049056 -0.000641130 36 48 0.000042835 -0.000332957 0.000733993 37 48 -0.000167660 0.000437547 0.000263144 38 52 0.000137274 0.000125716 -0.001036039 39 52 0.000354619 -0.000738467 -0.000550951 40 48 0.000483649 -0.000019817 0.000520540 41 52 -0.000223821 -0.000236403 -0.000970183 ------------------------------------------------------------------- Cartesian Forces: Max 0.007928501 RMS 0.001663529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004896259 RMS 0.000661444 Search for a local minimum. Step number 27 out of a maximum of 100 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 24 25 26 27 DE= -9.23D-05 DEPred=-4.25D-04 R= 2.17D-01 Trust test= 2.17D-01 RLast= 6.36D-01 DXMaxT set to 1.06D+00 ITU= 0 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00225 0.00245 0.00287 0.00333 0.00386 Eigenvalues --- 0.00515 0.00644 0.00974 0.01068 0.01216 Eigenvalues --- 0.01278 0.01322 0.01403 0.01443 0.01682 Eigenvalues --- 0.02059 0.02086 0.02225 0.02268 0.02271 Eigenvalues --- 0.02450 0.02486 0.02519 0.02577 0.02651 Eigenvalues --- 0.02781 0.02940 0.03085 0.03212 0.03366 Eigenvalues --- 0.03403 0.03775 0.04559 0.05049 0.05140 Eigenvalues --- 0.05517 0.05582 0.05635 0.05705 0.06022 Eigenvalues --- 0.06231 0.06248 0.06315 0.06488 0.06613 Eigenvalues --- 0.06729 0.06763 0.06853 0.06893 0.07055 Eigenvalues --- 0.07089 0.07147 0.07228 0.07335 0.07433 Eigenvalues --- 0.07468 0.07651 0.07720 0.07761 0.07824 Eigenvalues --- 0.07914 0.08075 0.08125 0.08154 0.08205 Eigenvalues --- 0.08357 0.08383 0.08502 0.08793 0.08883 Eigenvalues --- 0.09026 0.09296 0.09869 0.09983 0.10431 Eigenvalues --- 0.10899 0.11501 0.11631 0.11738 0.12219 Eigenvalues --- 0.12913 0.14353 0.14477 0.15108 0.15436 Eigenvalues --- 0.15689 0.15721 0.15754 0.15923 0.16059 Eigenvalues --- 0.16129 0.17490 0.18748 0.20504 0.20930 Eigenvalues --- 0.21978 0.22609 0.23593 0.24387 0.24988 Eigenvalues --- 0.25341 0.25613 0.27509 0.27725 0.28404 Eigenvalues --- 0.28673 0.30089 0.33647 0.36544 0.37187 Eigenvalues --- 0.37234 0.37351 0.39225 0.43653 0.54470 Eigenvalues --- 0.60014 0.84701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-5.35713361D-04. EnCoef did 19 forward-backward iterations Matrix for removal 2 Erem= -1160.84853131180 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.32397 0.40117 0.17341 0.00000 0.10145 Point # 5 is marked for removal RFO step: Lambda=-2.33792442D-03 EMin= 2.24915072D-03 Iteration 1 RMS(Cart)= 0.05579714 RMS(Int)= 0.00208861 Iteration 2 RMS(Cart)= 0.00415001 RMS(Int)= 0.00059569 Iteration 3 RMS(Cart)= 0.00001249 RMS(Int)= 0.00059564 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00059564 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 7.38105 0.00092 -0.05501 0.03016 -0.02464 7.35640 R2 5.67049 0.00071 0.01089 0.00621 0.01699 5.68748 R3 5.58124 0.00061 0.01122 0.00628 0.01738 5.59861 R4 5.70956 -0.00001 0.00468 0.00813 0.01281 5.72237 R5 5.58370 0.00095 0.02289 0.00705 0.02988 5.61359 R6 2.68634 -0.00490 -0.00754 -0.02634 -0.03345 2.65290 R7 2.63850 0.00280 0.00228 0.00152 0.00451 2.64301 R8 2.05236 -0.00013 -0.00002 0.00006 0.00004 2.05239 R9 5.50256 -0.00077 -0.01214 -0.01413 -0.02626 5.47630 R10 5.50356 -0.00078 -0.01145 -0.01547 -0.02690 5.47666 R11 5.51634 -0.00097 -0.01276 -0.02175 -0.03457 5.48177 R12 2.68505 -0.00476 -0.00645 -0.01822 -0.02495 2.66009 R13 2.80579 0.00016 0.00311 0.00353 0.00664 2.81243 R14 5.43658 -0.00014 -0.00237 -0.00320 -0.00552 5.43105 R15 5.43393 -0.00025 -0.00380 -0.00433 -0.00810 5.42582 R16 2.63868 0.00311 0.00092 0.00922 0.00942 2.64811 R17 2.04992 -0.00030 -0.00012 -0.00116 -0.00129 2.04863 R18 5.42430 -0.00014 -0.00307 -0.00227 -0.00530 5.41900 R19 5.43069 -0.00005 -0.00208 -0.00083 -0.00286 5.42783 R20 2.68422 0.00091 0.00470 -0.00153 0.00274 2.68696 R21 2.05304 -0.00038 -0.00075 -0.00142 -0.00217 2.05087 R22 5.42640 -0.00020 -0.00314 -0.00462 -0.00773 5.41867 R23 5.42427 -0.00013 -0.00085 -0.00415 -0.00497 5.41930 R24 2.68474 0.00040 0.00086 0.00077 0.00191 2.68665 R25 3.40386 0.00036 -0.00064 0.00509 0.00445 3.40831 R26 5.43618 -0.00004 0.00075 -0.00267 -0.00190 5.43428 R27 5.43606 -0.00009 0.00086 -0.00009 0.00074 5.43680 R28 2.05266 -0.00025 -0.00047 -0.00120 -0.00167 2.05099 R29 5.42583 -0.00024 -0.00017 -0.00556 -0.00577 5.42006 R30 5.42871 -0.00015 0.00117 -0.00341 -0.00223 5.42648 R31 5.41407 -0.00005 0.00061 0.00028 0.00076 5.41483 R32 5.41376 -0.00008 -0.00054 -0.00099 -0.00164 5.41212 R33 2.34864 0.00117 0.00174 0.00193 0.00367 2.35231 R34 2.62597 0.00086 -0.00137 0.00272 0.00136 2.62733 R35 5.57242 0.00126 0.02173 0.01525 0.03697 5.60939 R36 5.45432 -0.00049 -0.00533 -0.00965 -0.01499 5.43934 R37 5.58141 0.00093 0.01647 0.01169 0.02812 5.60953 R38 5.45476 -0.00032 -0.00305 -0.00908 -0.01203 5.44274 R39 1.85723 0.00110 0.00103 0.00372 0.00475 1.86198 R40 5.43669 0.00049 0.00212 0.00888 0.01099 5.44768 R41 7.81412 -0.00006 -0.03992 -0.00245 -0.04232 7.77180 R42 5.45134 0.00023 -0.00578 0.00251 -0.00326 5.44808 R43 5.59235 0.00096 0.01578 0.01237 0.02812 5.62047 R44 5.45025 -0.00038 -0.00370 -0.00908 -0.01270 5.43754 R45 5.57909 0.00113 0.01678 0.01484 0.03162 5.61071 R46 5.44207 -0.00026 -0.00202 -0.00727 -0.00931 5.43277 R47 5.59885 0.00084 0.01813 0.01139 0.02946 5.62830 R48 5.43974 -0.00029 -0.00185 -0.00844 -0.01020 5.42953 R49 5.59015 0.00112 0.02153 0.01320 0.03463 5.62478 R50 5.44877 -0.00053 -0.00526 -0.01053 -0.01574 5.43304 R51 5.47446 0.00029 -0.00249 0.00429 0.00183 5.47629 R52 7.78965 0.00003 -0.04294 0.00258 -0.04037 7.74928 R53 5.46150 0.00007 -0.00428 -0.00031 -0.00460 5.45691 R54 5.47928 0.00008 -0.01225 0.00158 -0.01064 5.46864 R55 5.47001 0.00055 -0.00170 0.01181 0.01009 5.48010 A1 1.61645 -0.00012 0.01363 -0.00667 0.00696 1.62341 A2 1.63641 0.00000 0.00957 -0.00365 0.00598 1.64240 A3 2.79566 0.00005 0.00533 0.00077 0.00663 2.80230 A4 1.63789 -0.00011 0.00070 -0.00149 -0.00082 1.63707 A5 2.08813 -0.00004 0.00001 -0.00252 -0.00223 2.08590 A6 1.23067 0.00017 0.00270 0.00481 0.00747 1.23814 A7 2.07823 0.00008 0.00213 0.00304 0.00526 2.08349 A8 1.80673 -0.00005 -0.00485 0.00013 -0.00437 1.80236 A9 2.09849 0.00000 -0.00757 0.00189 -0.00558 2.09290 A10 1.49877 0.00012 -0.01906 0.00655 -0.01274 1.48603 A11 2.09606 0.00077 0.00008 0.00527 0.00221 2.09827 A12 2.07755 -0.00083 -0.00001 -0.00121 -0.00752 2.07003 A13 2.10552 0.00030 0.00216 0.00808 0.00382 2.10935 A14 1.78459 0.00006 -0.00977 0.00437 -0.00540 1.77919 A15 1.79509 -0.00006 -0.00914 0.00185 -0.00733 1.78776 A16 1.79861 0.00005 -0.01200 0.00300 -0.00901 1.78960 A17 2.01443 -0.00002 0.00594 -0.00243 0.00367 2.01810 A18 2.01101 0.00004 0.00733 -0.00097 0.00661 2.01761 A19 2.01147 -0.00005 0.00796 -0.00316 0.00500 2.01646 A20 2.09394 0.00073 0.00090 0.00212 0.00445 2.09839 A21 2.06075 0.00036 0.00144 0.00021 0.00141 2.06216 A22 2.12814 -0.00107 -0.00301 -0.00240 -0.00566 2.12248 A23 2.13597 0.00018 0.00209 0.00215 0.00425 2.14022 A24 2.13865 0.00010 0.00221 0.00045 0.00268 2.14133 A25 1.91168 -0.00024 0.00164 -0.00271 -0.00099 1.91069 A26 2.08764 0.00116 0.00271 0.00576 0.00856 2.09620 A27 2.09083 -0.00140 -0.00417 -0.00704 -0.01105 2.07978 A28 2.10456 0.00025 0.00117 0.00131 0.00264 2.10720 A29 2.13023 0.00015 0.00312 0.00246 0.00567 2.13590 A30 2.13230 0.00008 0.00218 0.00203 0.00424 2.13654 A31 1.90699 -0.00016 0.00298 -0.00426 -0.00124 1.90575 A32 2.10527 -0.00104 -0.00321 -0.00636 -0.01171 2.09356 A33 2.09942 0.00073 0.00304 0.00494 0.00613 2.10555 A34 2.07720 0.00040 -0.00033 0.00501 0.00277 2.07997 A35 2.13177 0.00006 0.00589 -0.00065 0.00543 2.13719 A36 2.12669 0.00015 0.00416 0.00217 0.00658 2.13327 A37 1.90763 -0.00014 0.00710 -0.00254 0.00485 1.91248 A38 2.08568 -0.00118 -0.00246 -0.00269 -0.00434 2.08134 A39 2.07699 0.00016 -0.00078 -0.00425 -0.00549 2.07150 A40 2.11999 0.00103 0.00328 0.00749 0.01031 2.13030 A41 1.80507 -0.00004 -0.00924 0.00175 -0.00760 1.79747 A42 1.79743 0.00005 -0.01084 0.00388 -0.00712 1.79030 A43 1.87325 0.00021 0.02112 -0.00308 0.01809 1.89135 A44 2.09660 -0.00037 -0.00002 -0.00137 -0.00118 2.09541 A45 2.09325 0.00043 0.00145 0.00391 0.00254 2.09578 A46 2.08903 0.00014 -0.00020 0.00505 0.00203 2.09106 A47 1.79948 -0.00009 -0.00755 0.00141 -0.00624 1.79324 A48 1.78437 -0.00006 -0.00411 -0.00008 -0.00433 1.78004 A49 1.82250 0.00025 0.02279 -0.00356 0.01927 1.84176 A50 2.14234 -0.00082 0.00713 -0.00342 0.00371 2.14605 A51 1.78718 -0.00007 0.00326 -0.00304 0.00017 1.78735 A52 1.79240 -0.00006 0.00054 -0.00080 -0.00018 1.79222 A53 1.81351 0.00023 0.03345 -0.00660 0.02704 1.84054 A54 2.19318 -0.00031 0.00047 -0.00296 -0.00251 2.19066 A55 1.96486 0.00133 0.00087 0.01113 0.01198 1.97683 A56 2.12513 -0.00101 -0.00133 -0.00812 -0.00947 2.11566 A57 1.50531 0.00010 0.00399 -0.00137 0.00270 1.50801 A58 1.81842 -0.00022 0.00398 -0.00440 -0.00038 1.81804 A59 1.27085 0.00002 -0.00182 -0.00472 -0.00655 1.26430 A60 1.50594 0.00011 0.00401 0.00032 0.00433 1.51027 A61 1.81725 -0.00020 0.00138 -0.00484 -0.00345 1.81380 A62 1.26805 0.00009 0.00003 -0.00666 -0.00654 1.26151 A63 1.92129 0.00137 0.00424 0.01254 0.01678 1.93807 A64 2.20244 -0.00024 -0.01567 0.00081 -0.01485 2.18758 A65 2.21831 -0.00006 0.01325 -0.00511 0.00824 2.22656 A66 1.79000 0.00030 0.00198 0.00357 0.00543 1.79544 A67 2.20481 -0.00029 -0.01752 0.00142 -0.01622 2.18859 A68 1.74911 -0.00001 0.00731 -0.00177 0.00560 1.75470 A69 2.21956 -0.00078 0.01280 -0.00889 0.00394 2.22350 A70 1.78550 0.00004 0.00195 0.00035 0.00229 1.78779 A71 1.78647 0.00113 0.00612 0.00847 0.01464 1.80111 A72 1.50283 0.00010 0.00375 -0.00114 0.00260 1.50544 A73 1.81768 -0.00017 0.00344 -0.00480 -0.00135 1.81633 A74 1.26920 0.00019 0.00013 -0.00277 -0.00258 1.26661 A75 1.49655 0.00013 0.00223 -0.00094 0.00136 1.49792 A76 1.82253 -0.00016 0.00392 -0.00505 -0.00110 1.82143 A77 1.27049 0.00020 0.00005 -0.00179 -0.00179 1.26870 A78 1.49765 0.00012 -0.00091 0.00159 0.00066 1.49830 A79 1.82177 -0.00016 -0.00052 -0.00308 -0.00361 1.81816 A80 1.27145 0.00012 -0.00206 -0.00396 -0.00612 1.26533 A81 1.49619 0.00009 -0.00011 -0.00075 -0.00090 1.49529 A82 1.82027 -0.00014 0.00385 -0.00357 0.00028 1.82055 A83 1.27451 0.00005 -0.00428 -0.00450 -0.00892 1.26559 A84 1.74616 0.00023 0.00377 0.00311 0.00692 1.75308 A85 2.25230 -0.00028 -0.01706 0.00158 -0.01557 2.23673 A86 2.19376 -0.00059 0.01120 -0.00518 0.00601 2.19977 A87 1.79123 -0.00017 0.00097 -0.00323 -0.00223 1.78900 A88 1.77726 0.00094 0.00483 0.00512 0.01004 1.78731 A89 2.23705 -0.00021 -0.01968 0.00270 -0.01698 2.22007 A90 1.74812 0.00016 0.00907 0.00061 0.00971 1.75783 A91 2.20905 -0.00085 0.01572 -0.00860 0.00713 2.21619 A92 1.79276 -0.00016 0.00046 -0.00348 -0.00313 1.78963 A93 1.77696 0.00112 0.00419 0.00637 0.01050 1.78747 A94 2.25771 -0.00027 -0.02838 0.00443 -0.02401 2.23370 A95 1.74401 0.00010 0.00049 0.00214 0.00267 1.74668 A96 2.19771 -0.00091 0.01396 -0.01000 0.00399 2.20170 A97 1.78901 -0.00003 0.00301 -0.00137 0.00182 1.79083 A98 1.76859 0.00125 0.00998 0.00799 0.01810 1.78669 A99 2.25063 -0.00022 -0.02562 0.00397 -0.02170 2.22894 A100 2.20989 -0.00009 0.01279 -0.00605 0.00685 2.21674 A101 1.77028 0.00030 0.00569 0.00136 0.00713 1.77741 A102 2.43416 0.00024 -0.00453 0.00226 -0.00227 2.43189 A103 2.43775 0.00018 -0.00068 -0.00078 -0.00152 2.43623 A104 1.58377 -0.00006 -0.00155 0.00160 0.00011 1.58388 A105 2.43778 0.00015 -0.00391 0.00006 -0.00386 2.43392 D1 0.00385 -0.00001 0.00015 -0.00128 -0.00111 0.00274 D2 2.09829 -0.00003 -0.00039 -0.00153 -0.00193 2.09636 D3 -2.08819 -0.00009 0.00023 -0.00308 -0.00284 -2.09103 D4 -2.08956 0.00004 -0.00252 0.00227 -0.00019 -2.08975 D5 0.00488 0.00002 -0.00306 0.00201 -0.00101 0.00387 D6 2.10158 -0.00004 -0.00244 0.00047 -0.00192 2.09966 D7 0.54294 0.00000 0.05978 -0.01421 0.04548 0.58842 D8 2.63739 -0.00002 0.05924 -0.01447 0.04466 2.68205 D9 -1.54910 -0.00008 0.05985 -0.01601 0.04374 -1.50535 D10 2.08743 0.00005 0.00387 0.00096 0.00484 2.09227 D11 -2.10131 0.00003 0.00333 0.00071 0.00402 -2.09729 D12 -0.00461 -0.00003 0.00395 -0.00084 0.00310 -0.00151 D13 0.97188 0.00010 0.00722 0.00076 0.00789 0.97977 D14 -0.97717 -0.00012 -0.00880 0.00214 -0.00664 -0.98382 D15 2.64437 0.00003 0.02619 -0.00756 0.01856 2.66293 D16 0.69532 -0.00020 0.01018 -0.00618 0.00403 0.69935 D17 -1.98400 0.00007 0.02188 -0.00402 0.01807 -1.96593 D18 2.35013 -0.00016 0.00586 -0.00264 0.00354 2.35367 D19 -0.70128 0.00029 -0.00159 0.00592 0.00431 -0.69696 D20 -2.65033 0.00006 -0.01760 0.00730 -0.01022 -2.66055 D21 0.93619 0.00013 0.01223 -0.00276 0.00944 0.94563 D22 -0.95204 -0.00009 -0.00856 0.00065 -0.00792 -0.95996 D23 -0.72473 0.00028 -0.00912 0.00735 -0.00178 -0.72652 D24 -2.61297 0.00005 -0.02990 0.01077 -0.01914 -2.63211 D25 -2.03460 0.00011 -0.00968 0.00197 -0.00790 -2.04250 D26 2.36035 -0.00011 -0.03047 0.00538 -0.02526 2.33509 D27 2.62331 0.00001 0.01756 -0.00641 0.01126 2.63457 D28 0.73508 -0.00021 -0.00322 -0.00300 -0.00610 0.72898 D29 -2.17865 0.00021 -0.05585 0.00241 -0.05335 -2.23200 D30 -1.60347 0.00018 0.00774 -0.01251 -0.00486 -1.60833 D31 0.43913 0.00017 0.00930 -0.01480 -0.00538 0.43375 D32 2.53570 0.00020 -0.00284 -0.01130 -0.01425 2.52145 D33 0.94084 0.00013 0.01648 -0.00409 0.01245 0.95329 D34 -0.93650 -0.00007 -0.02062 0.00413 -0.01647 -0.95298 D35 2.60144 -0.00006 0.03285 -0.01225 0.02064 2.62208 D36 0.72410 -0.00026 -0.00425 -0.00403 -0.00829 0.71581 D37 -0.74544 0.00019 0.00601 0.00079 0.00674 -0.73870 D38 -2.62278 -0.00001 -0.03108 0.00901 -0.02219 -2.64497 D39 -2.54749 0.00019 0.02271 -0.00330 0.01942 -2.52807 D40 1.85835 -0.00002 -0.01439 0.00493 -0.00951 1.84884 D41 -0.03761 0.00122 0.05531 0.04878 0.10408 0.06647 D42 3.13175 0.00057 0.00621 0.05185 0.05794 -3.09349 D43 -3.08327 -0.00166 -0.00930 -0.09513 -0.10372 3.09620 D44 0.08609 -0.00231 -0.05839 -0.09206 -0.14986 -0.06376 D45 0.02760 -0.00095 -0.04615 -0.02478 -0.07092 -0.04332 D46 -3.01399 -0.00337 -0.10454 -0.11261 -0.21736 3.05183 D47 3.07171 0.00192 0.01959 0.12095 0.14099 -3.07049 D48 0.03011 -0.00051 -0.03880 0.03312 -0.00546 0.02465 D49 1.31475 0.00002 0.00760 0.00086 0.00847 1.32322 D50 -1.31972 -0.00002 -0.00794 0.00187 -0.00614 -1.32585 D51 -0.61914 0.00006 0.02176 -0.00291 0.01881 -0.60033 D52 3.02958 0.00002 0.00622 -0.00189 0.00421 3.03378 D53 -3.03180 0.00012 -0.00936 0.00656 -0.00265 -3.03444 D54 0.61692 0.00008 -0.02490 0.00757 -0.01725 0.59967 D55 1.29183 0.00003 0.01100 -0.00134 0.00969 1.30153 D56 -1.30205 -0.00006 -0.00916 -0.00060 -0.00979 -1.31185 D57 -3.06367 0.00006 -0.00353 0.00391 0.00049 -3.06318 D58 0.62563 -0.00002 -0.02369 0.00464 -0.01899 0.60663 D59 -0.65121 0.00003 0.02735 -0.00464 0.02262 -0.62860 D60 3.03809 -0.00006 0.00720 -0.00390 0.00313 3.04122 D61 1.29387 0.00008 0.01916 -0.00086 0.01831 1.31218 D62 -1.29261 -0.00004 -0.02382 0.00210 -0.02177 -1.31438 D63 -0.63445 -0.00004 0.03478 -0.00739 0.02726 -0.60719 D64 3.06226 -0.00016 -0.00820 -0.00442 -0.01282 3.04944 D65 -3.04835 0.00002 0.00450 0.00176 0.00638 -3.04197 D66 0.64835 -0.00010 -0.03848 0.00472 -0.03369 0.61466 D67 0.00668 -0.00026 -0.00528 -0.02175 -0.02681 -0.02013 D68 -3.11636 -0.00068 -0.02598 -0.02382 -0.04989 3.11693 D69 3.11941 0.00044 0.04562 -0.02489 0.02108 3.14048 D70 -0.00364 0.00001 0.02492 -0.02697 -0.00200 -0.00564 D71 -0.03687 0.00068 0.04570 0.00332 0.04906 0.01219 D72 3.11206 0.00024 0.03811 -0.00525 0.03288 -3.13824 D73 3.13306 -0.00001 -0.00428 0.00638 0.00208 3.13515 D74 -0.00119 -0.00045 -0.01187 -0.00220 -0.01410 -0.01529 D75 -1.04741 -0.00002 -0.00803 0.00101 -0.00705 -1.05446 D76 0.19554 0.00006 -0.00938 -0.00363 -0.01304 0.18250 D77 1.64476 0.00008 0.00585 0.00073 0.00661 1.65137 D78 2.88771 0.00016 0.00451 -0.00391 0.00062 2.88833 D79 1.04719 0.00003 0.00950 -0.00094 0.00861 1.05580 D80 -0.19321 -0.00012 0.00852 0.00516 0.01366 -0.17955 D81 -1.64416 -0.00010 -0.00438 -0.00119 -0.00553 -1.64969 D82 -2.88456 -0.00025 -0.00536 0.00492 -0.00048 -2.88504 D83 0.03399 -0.00097 -0.05329 -0.02912 -0.08263 -0.04864 D84 3.12026 0.00072 0.02397 0.04718 0.07072 -3.09220 D85 -3.12630 -0.00056 -0.03231 -0.02712 -0.05934 3.09755 D86 -0.04002 0.00114 0.04495 0.04918 0.09402 0.05399 D87 -1.02090 -0.00013 -0.00911 -0.00078 -0.00993 -1.03083 D88 0.21973 0.00012 -0.00841 -0.00324 -0.01166 0.20806 D89 1.63489 0.00000 0.00854 0.00004 0.00854 1.64343 D90 2.87552 0.00026 0.00923 -0.00242 0.00681 2.88232 D91 1.03256 0.00012 0.01248 -0.00057 0.01188 1.04445 D92 -0.20679 -0.00015 0.01241 0.00074 0.01317 -0.19362 D93 -1.62254 -0.00003 -0.00547 -0.00154 -0.00707 -1.62961 D94 -2.86189 -0.00031 -0.00555 -0.00022 -0.00578 -2.86767 D95 -0.04393 0.00132 0.06209 0.05323 0.11488 0.07095 D96 3.06351 0.00168 0.06865 0.07145 0.13967 -3.08001 D97 -3.13090 -0.00037 -0.01402 -0.02212 -0.03634 3.11595 D98 -0.02346 -0.00001 -0.00746 -0.00389 -0.01155 -0.03501 D99 -1.01843 -0.00013 -0.02305 -0.00158 -0.02449 -1.04292 D100 0.22238 0.00006 -0.02539 -0.00474 -0.03009 0.19229 D101 1.62896 0.00005 0.01451 -0.00295 0.01162 1.64058 D102 2.86976 0.00024 0.01217 -0.00611 0.00602 2.87578 D103 1.02786 0.00009 0.02132 -0.00161 0.01959 1.04744 D104 -0.21596 -0.00002 0.02648 0.00272 0.02922 -0.18674 D105 -1.62123 -0.00007 -0.01662 0.00069 -0.01604 -1.63727 D106 -2.86505 -0.00017 -0.01146 0.00503 -0.00641 -2.87145 D107 0.01271 -0.00027 -0.01208 -0.02549 -0.03780 -0.02508 D108 3.05455 0.00216 0.04618 0.06206 0.10828 -3.12035 D109 -3.09385 -0.00062 -0.01879 -0.04393 -0.06312 3.12621 D110 -0.05201 0.00182 0.03947 0.04362 0.08295 0.03094 D111 2.67694 0.00046 0.01900 -0.00124 0.01768 2.69462 D112 -0.49951 0.00078 0.02566 0.01714 0.04289 -0.45662 D113 -1.66628 0.00000 0.00887 -0.00209 0.00678 -1.65951 D114 1.00439 0.00005 0.00780 -0.00347 0.00434 1.00873 D115 0.22651 0.00011 0.00030 0.00182 0.00211 0.22862 D116 2.89718 0.00016 -0.00077 0.00044 -0.00032 2.89685 D117 1.67229 -0.00006 -0.00613 0.00127 -0.00473 1.66757 D118 -0.31136 0.00005 -0.00597 0.00163 -0.00427 -0.31564 D119 -0.99780 -0.00052 -0.01171 -0.00391 -0.01550 -1.01329 D120 -0.22583 -0.00011 0.00146 -0.00117 0.00036 -0.22547 D121 -2.20948 0.00000 0.00163 -0.00081 0.00081 -2.20867 D122 -2.89592 -0.00057 -0.00412 -0.00635 -0.01041 -2.90633 D123 0.36744 -0.00010 0.00261 -0.00226 0.00030 0.36774 D124 -1.64746 0.00007 0.00739 -0.00167 0.00571 -1.64175 D125 1.06120 0.00052 0.00510 0.00470 0.00980 1.07099 D126 2.22678 -0.00012 0.00270 -0.00301 -0.00042 2.22636 D127 0.21188 0.00005 0.00748 -0.00242 0.00499 0.21687 D128 2.92054 0.00050 0.00518 0.00395 0.00908 2.92962 D129 1.66971 -0.00011 -0.00775 0.00115 -0.00664 1.66308 D130 -0.34047 0.00008 -0.00571 0.00389 -0.00185 -0.34231 D131 -1.03826 -0.00060 -0.00944 -0.00183 -0.01128 -1.04954 D132 -0.20084 -0.00008 -0.00513 0.00076 -0.00431 -0.20515 D133 -2.21102 0.00012 -0.00309 0.00349 0.00048 -2.21054 D134 -2.90881 -0.00056 -0.00683 -0.00222 -0.00895 -2.91777 D135 -1.65672 0.00003 0.00705 -0.00140 0.00588 -1.65084 D136 0.35607 -0.00007 -0.00402 0.00136 -0.00267 0.35341 D137 1.05244 0.00057 -0.00553 0.00874 0.00343 1.05586 D138 0.20441 0.00001 0.01952 -0.00524 0.01411 0.21851 D139 2.21720 -0.00009 0.00845 -0.00248 0.00556 2.22276 D140 2.91356 0.00055 0.00694 0.00489 0.01166 2.92522 D141 1.66126 -0.00009 -0.00718 -0.00453 -0.01191 1.64935 D142 -1.07311 -0.00007 0.01653 -0.00204 0.01431 -1.05880 D143 -0.19595 -0.00006 -0.02172 0.00103 -0.02051 -0.21646 D144 -2.93032 -0.00005 0.00199 0.00352 0.00571 -2.92461 D145 3.14108 0.00015 0.00273 0.00050 0.00321 -3.13889 D146 0.00650 -0.00027 -0.00452 -0.00771 -0.01222 -0.00572 D147 -0.48036 -0.00006 -0.00228 -0.00070 -0.00299 -0.48335 D148 1.48636 -0.00020 -0.00022 -0.00202 -0.00221 1.48416 D149 2.28166 -0.00003 0.00540 -0.00007 0.00532 2.28698 D150 -2.33223 0.00022 -0.00541 0.00275 -0.00268 -2.33491 D151 -0.36551 0.00007 -0.00335 0.00143 -0.00190 -0.36741 D152 0.42979 0.00024 0.00227 0.00338 0.00563 0.43542 D153 0.34436 -0.00022 -0.00627 0.01567 0.00936 0.35372 D154 1.76576 -0.00003 -0.00388 0.01430 0.01046 1.77622 D155 0.47927 0.00008 0.00002 -0.00040 -0.00041 0.47885 D156 -2.28252 0.00008 -0.00307 0.00254 -0.00053 -2.28305 D157 2.33013 -0.00018 0.00010 -0.00459 -0.00455 2.32557 D158 -0.43166 -0.00018 -0.00300 -0.00165 -0.00467 -0.43633 D159 -0.33792 0.00014 0.00056 -0.02590 -0.02532 -0.36324 D160 -1.75957 -0.00007 -0.00334 -0.02596 -0.02931 -1.78889 D161 -1.09136 -0.00036 0.00213 -0.00523 -0.00315 -1.09451 D162 1.66568 -0.00041 -0.00349 -0.00641 -0.00998 1.65570 D163 -0.03463 0.00003 0.00234 0.00030 0.00263 -0.03200 D164 2.30506 -0.00025 -0.01457 0.00208 -0.01257 2.29248 D165 -2.32011 0.00034 0.01771 -0.00064 0.01716 -2.30294 D166 0.01958 0.00006 0.00080 0.00115 0.00196 0.02154 D167 -0.49804 -0.00005 0.00206 -0.00171 0.00039 -0.49765 D168 1.49242 -0.00011 0.00350 -0.00259 0.00095 1.49337 D169 2.29159 0.00001 0.00740 -0.00218 0.00519 2.29678 D170 -2.35023 0.00019 -0.00028 0.00254 0.00230 -2.34794 D171 -0.35977 0.00013 0.00116 0.00166 0.00286 -0.35691 D172 0.43940 0.00025 0.00507 0.00207 0.00709 0.44649 D173 0.33234 -0.00022 -0.00543 0.01825 0.01281 0.34515 D174 1.75080 0.00000 -0.00252 0.01786 0.01534 1.76615 D175 0.48274 0.00007 -0.00538 0.00383 -0.00161 0.48114 D176 -1.51268 0.00008 -0.00139 0.00163 0.00019 -1.51249 D177 -2.30328 -0.00007 -0.00620 0.00049 -0.00570 -2.30898 D178 2.34203 -0.00019 -0.00200 -0.00090 -0.00294 2.33909 D179 0.34661 -0.00018 0.00198 -0.00310 -0.00115 0.34546 D180 -0.44399 -0.00032 -0.00283 -0.00423 -0.00703 -0.45103 D181 -0.33882 0.00027 0.00477 -0.01429 -0.00948 -0.34829 D182 -1.74910 0.00000 0.00371 -0.01449 -0.01080 -1.75990 D183 -0.49912 -0.00004 0.01509 0.00055 0.01598 -0.48314 D184 2.31217 -0.00009 -0.00041 -0.00307 -0.00348 2.30869 D185 -2.35707 0.00019 0.01497 0.00369 0.01901 -2.33806 D186 0.45423 0.00014 -0.00053 0.00007 -0.00045 0.45378 D187 0.32304 -0.00011 0.00781 0.02602 0.03383 0.35686 D188 1.73508 0.00012 0.00636 0.02761 0.03395 1.76903 D189 0.48751 0.00009 -0.01240 0.00603 -0.00665 0.48085 D190 -1.50595 0.00014 0.00066 0.00162 0.00220 -1.50375 D191 -2.30063 -0.00001 -0.00554 0.00119 -0.00436 -2.30499 D192 2.34385 -0.00009 -0.00754 0.00327 -0.00453 2.33931 D193 0.35039 -0.00004 0.00552 -0.00115 0.00432 0.35471 D194 -0.44429 -0.00019 -0.00068 -0.00157 -0.00224 -0.44653 D195 -0.33366 0.00016 -0.00351 -0.01827 -0.02178 -0.35544 D196 -1.74559 0.00000 -0.00068 -0.01732 -0.01794 -1.76354 D197 -0.01076 -0.00003 0.00661 -0.00386 0.00279 -0.00797 D198 2.33295 -0.00029 -0.02354 0.00152 -0.02204 2.31091 D199 -2.33497 0.00021 0.02419 -0.00559 0.01867 -2.31630 D200 0.00874 -0.00006 -0.00596 -0.00022 -0.00616 0.00258 D201 1.13471 0.00038 -0.02005 0.00918 -0.01076 1.12395 D202 -1.68723 0.00047 0.00595 0.01012 0.01596 -1.67127 Item Value Threshold Converged? Maximum Force 0.004896 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.375085 0.001800 NO RMS Displacement 0.057600 0.001200 NO Predicted change in Energy=-4.640563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.284434 -0.700716 2.188195 2 6 0 0.266453 0.885447 -3.411661 3 52 0 0.648135 0.298325 5.933038 4 6 0 1.108338 0.433162 -4.439995 5 48 0 3.525418 0.475257 6.229627 6 6 0 1.815758 -0.775372 -4.296790 7 48 0 -0.781186 2.816821 6.048504 8 6 0 1.701325 -1.521076 -3.115892 9 48 0 -0.618968 -1.922515 7.303121 10 6 0 0.916637 -1.027429 -2.037786 11 52 0 3.260619 -0.724838 1.741061 12 6 0 0.185740 0.180295 -2.206511 13 52 0 -1.278942 1.712931 1.475799 14 16 0 0.870416 -1.967365 -0.499163 15 52 0 -1.117947 -3.247148 2.799234 16 6 0 1.206350 1.252313 -5.678683 17 52 0 5.053881 2.689961 5.220320 18 8 0 0.609986 2.325262 -5.885163 19 52 0 5.209930 -1.841946 6.421723 20 8 0 2.063003 0.709431 -6.629691 21 48 0 4.197957 -2.578254 3.730001 22 1 0 -0.233416 1.842138 -3.531833 23 48 0 4.035383 1.928803 2.538070 24 1 0 2.443096 -1.119947 -5.111018 25 1 0 2.277746 -2.430191 -2.977793 26 52 0 -3.644218 2.962313 5.977355 27 52 0 0.314506 5.258255 5.005010 28 1 0 -0.400366 0.575755 -1.383073 29 52 0 0.644916 -4.481204 7.582230 30 52 0 -3.467494 -2.243625 7.386189 31 1 0 2.105214 1.277866 -7.433398 32 48 0 0.401244 3.848713 2.393308 33 48 0 -3.454090 1.588313 3.346389 34 48 0 -3.314037 -2.367935 4.416240 35 48 0 0.688702 -4.542606 4.604815 36 48 0 3.067098 4.630132 4.463048 37 48 0 3.355713 -4.021540 6.748274 38 52 0 3.083502 4.428287 1.461873 39 52 0 3.425744 -5.335254 4.066316 40 48 0 -4.492702 0.240074 6.363431 41 52 0 -5.398880 -0.529891 3.610282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.820191 0.000000 3 Te 3.892841 9.370902 0.000000 4 C 6.774762 1.403853 10.384112 0.000000 5 Cd 5.312256 10.185457 2.897935 10.940058 0.000000 6 C 6.663750 2.437647 10.352080 1.407659 10.737433 7 Cd 5.330159 9.711976 2.898122 10.920656 4.905360 8 C 5.551028 2.817391 9.289918 2.433912 9.728894 9 Cd 5.335859 11.111938 2.900829 12.100974 4.906897 10 C 4.285480 2.443229 8.084786 2.817921 8.798518 11 Te 3.009683 6.173216 5.044265 6.646709 4.653769 12 C 4.483231 1.398621 8.153527 2.429729 9.077933 13 Te 2.962659 5.192326 5.057837 6.506423 6.871142 14 S 3.028146 4.121401 6.823194 4.620529 7.634923 15 Te 2.970581 7.587498 5.050758 8.420657 6.869114 16 C 8.157943 2.481408 11.664209 1.488275 12.156880 17 Te 6.590759 10.034282 5.063446 10.676241 2.873989 18 O 8.627958 2.882585 11.990822 2.432470 12.597238 19 Te 6.594367 11.338963 5.062564 11.831149 2.871222 20 O 9.105325 3.689755 12.648835 2.404679 12.944325 21 Cd 4.606298 8.857612 5.072408 9.239221 4.003045 22 H 6.281162 1.086079 9.630383 2.147156 10.549089 23 Cd 4.594171 7.119882 5.065345 7.713490 4.000056 24 H 7.623260 3.412799 11.278500 2.154994 11.503318 25 H 5.801018 3.902178 9.460621 3.421160 9.735239 26 Te 6.573418 10.380768 5.052038 11.726235 7.592942 27 Te 6.591258 9.484941 5.057020 10.635779 5.889542 28 H 3.853867 2.157713 7.396067 3.411934 8.565926 29 Te 6.596790 12.239682 5.056060 12.996139 5.890105 30 Te 6.593683 11.845970 5.050896 12.960017 7.591493 31 H 9.990250 4.439527 13.481254 3.266152 13.760065 32 Cd 4.555548 6.518955 5.019551 7.672027 5.988155 33 Cd 4.534052 7.746463 5.018274 9.098236 7.633183 34 Cd 4.548933 9.202198 5.010831 10.287684 7.625632 35 Cd 4.556709 9.690508 5.020003 10.331648 5.988816 36 Cd 6.429317 9.158456 5.174631 10.035709 4.538044 37 Cd 6.423001 11.698133 5.163025 12.250405 4.529789 38 Te 5.888039 6.651227 6.555830 7.395563 6.209122 39 Te 5.905430 10.227335 6.552631 10.535764 6.200958 40 Cd 6.413946 10.891211 5.159151 12.170577 8.022684 41 Te 5.861020 9.132736 6.530507 10.396072 9.354912 6 7 8 9 10 6 C 0.000000 7 Cd 11.254914 0.000000 8 C 1.401317 10.438696 0.000000 9 Cd 11.908055 4.905271 10.681795 0.000000 10 C 2.444392 9.113119 1.421877 9.508512 0.000000 11 Te 6.208529 6.887205 5.162886 6.886373 4.457073 12 C 2.817717 8.719603 2.453292 9.772536 1.421716 13 Te 7.006541 4.730324 6.358021 6.899979 4.967437 14 S 4.091025 8.275758 2.781520 7.943294 1.803601 15 Te 8.066589 6.887880 6.776159 4.721084 5.697670 16 C 2.528342 11.996870 3.808489 13.488460 4.305495 17 Te 10.633408 5.894912 9.922948 7.602250 9.144172 18 O 3.686564 12.024533 4.863559 13.909881 5.112425 19 Te 11.293560 7.598478 10.167564 5.895711 9.521507 20 O 2.776364 13.163097 4.177650 14.430640 5.041471 21 Cd 8.564732 7.698971 7.363223 6.033236 6.814652 22 H 3.411105 9.645357 3.902236 11.476824 3.433543 23 Cd 7.678191 6.025866 7.022591 7.694241 6.277288 24 H 1.084090 12.264953 2.166023 12.811370 3.432694 25 H 2.166012 10.879441 1.085274 10.693263 2.168864 26 Te 12.220462 2.867610 11.461359 5.896723 10.047982 27 Te 11.188472 2.872285 10.669191 7.597114 9.459036 28 H 3.902115 7.771470 3.437509 9.040968 2.175625 29 Te 12.498607 7.592578 11.150254 2.867436 10.224827 30 Te 12.905833 5.883346 11.727424 2.867771 10.464752 31 H 3.760038 13.873045 5.161208 15.324118 5.986629 32 Cd 8.254721 3.977863 7.802316 7.645532 6.608856 33 Cd 9.580005 3.994380 8.832196 6.001630 7.411795 34 Cd 10.235622 5.996775 9.088677 3.974403 7.832625 35 Cd 9.731438 7.642379 8.352507 3.981925 7.518815 36 Cd 10.369189 4.539940 9.856116 8.036808 8.882191 37 Cd 11.614754 8.022892 10.309757 4.529001 9.597325 38 Te 7.864315 6.210460 7.632907 9.389416 6.834307 39 Te 9.660545 9.385289 8.312983 6.203498 7.881182 40 Cd 12.428520 4.529256 11.459720 4.534935 10.072138 41 Te 10.706683 6.202298 9.830401 6.198711 8.487283 11 12 13 14 15 11 Te 0.000000 12 C 5.085025 0.000000 13 Te 5.159525 4.248961 0.000000 14 S 3.503648 2.827766 4.697318 0.000000 15 Te 5.162714 6.205195 5.136126 4.058430 0.000000 16 C 7.948695 3.774500 7.587850 6.107913 9.875352 17 Te 5.194409 9.227948 7.421635 8.479655 8.899572 18 O 8.630659 4.279411 7.624092 6.892276 10.462135 19 Te 5.191949 10.187167 8.899707 8.169809 7.425567 20 O 8.576766 4.834111 8.824658 6.794915 10.708762 21 Cd 2.875697 7.677868 7.313831 5.415860 5.438067 22 H 6.826497 2.166539 5.117245 4.992779 8.171024 23 Cd 2.877028 6.355162 5.423751 5.867020 7.308590 24 H 6.911979 3.901596 8.078671 4.945770 8.931858 25 H 5.112910 3.433075 7.046274 2.887627 6.750717 26 Te 8.900452 9.454304 5.236362 9.307467 7.418889 27 Te 7.424981 8.820900 5.250116 9.100249 8.902767 28 H 4.985436 1.085338 3.199722 2.977187 5.711497 29 Te 7.421013 10.851721 8.908256 8.466354 5.244771 30 Te 8.913006 10.547103 7.441559 9.004030 5.250484 31 H 9.461316 5.675332 9.540209 7.754990 11.643508 32 Cd 5.433122 5.887449 2.868172 6.512547 7.268009 33 Cd 7.281144 6.787162 2.871568 6.792089 5.398021 34 Cd 7.285771 7.912190 5.425981 6.467712 2.865404 35 Cd 5.421364 8.303790 7.265955 5.719745 2.863968 36 Cd 6.010188 8.519758 6.026755 8.542594 9.073832 37 Cd 5.995787 10.387123 9.064391 7.932319 6.017328 38 Te 5.163721 6.316605 5.138509 7.046118 8.851724 39 Te 5.166237 8.959200 8.861250 6.222217 5.158566 40 Cd 9.078069 9.763979 6.032122 8.985045 6.021063 41 Te 8.861090 8.094901 5.153654 7.632689 5.134946 16 17 18 19 20 16 C 0.000000 17 Te 11.647257 0.000000 18 O 1.244791 11.967162 0.000000 19 Te 13.115751 4.691045 13.783489 0.000000 20 O 1.390321 12.381059 2.297062 13.665727 0.000000 21 Cd 10.589915 5.541458 11.374067 2.968435 11.076557 22 H 2.651374 10.260336 2.546154 11.927941 4.019116 23 Cd 8.716427 2.968360 9.101725 5.539031 9.456479 24 H 2.734850 11.316720 3.978576 11.881951 2.407792 25 H 4.690792 10.056437 5.817951 9.863804 4.820757 26 Te 12.740303 8.735228 12.618377 10.083368 14.020894 27 Te 11.444835 5.394828 11.282093 8.739857 12.614092 28 H 4.635896 8.821762 4.934613 9.911385 5.797677 29 Te 14.458223 8.743180 15.089728 5.399242 15.196459 30 Te 14.309342 10.081919 14.616065 8.740093 15.354212 31 H 1.971709 13.069247 2.393695 14.537430 0.985315 32 Cd 8.517425 5.566123 8.420069 8.469662 9.696961 33 Cd 10.162899 8.781276 10.113425 9.812727 11.433850 34 Cd 11.638194 9.810755 11.980942 8.772494 12.664728 35 Cd 11.815218 8.470163 12.538479 5.571016 12.477449 36 Cd 10.850196 2.878372 10.882798 7.093372 11.808004 37 Cd 13.669767 7.089617 14.402245 2.880172 14.248619 38 Te 8.037292 4.585857 8.032431 8.272703 8.963522 39 Te 11.970244 8.269621 12.870274 4.575419 12.361224 40 Cd 13.361000 9.921991 13.431809 9.923673 14.560865 41 Te 11.536472 11.055310 11.594044 11.053169 12.730776 21 22 23 24 25 21 Cd 0.000000 22 H 9.587031 0.000000 23 Cd 4.664836 7.421178 0.000000 24 H 9.130707 4.293192 8.386823 0.000000 25 H 6.978799 4.986551 7.246713 2.508929 0.000000 26 Te 9.861450 10.164301 8.477800 13.291812 12.014301 27 Te 8.838423 9.211284 5.569198 12.146867 11.255738 28 H 7.565440 2.499753 6.073053 4.985805 4.330257 29 Te 5.575391 12.817118 8.833289 13.253303 10.880573 30 Te 8.499342 12.097765 9.859339 13.870036 11.851359 31 H 11.994612 4.583645 10.177399 3.355164 5.799299 32 Cd 7.583382 6.287800 4.112660 9.228849 8.473170 33 Cd 8.721311 7.599151 7.540658 10.660169 9.433853 34 Cd 7.546205 9.507198 8.717996 11.201371 9.270579 35 Cd 4.115683 10.383656 7.573033 10.449398 8.030150 36 Cd 7.333282 9.087597 3.455473 11.185505 10.287728 37 Cd 3.449988 12.367100 7.320816 12.243158 9.914171 38 Te 7.448357 6.528952 2.883001 8.625307 8.209665 39 Te 2.882788 11.074127 7.448067 10.146816 7.705632 40 Cd 9.508180 10.891481 9.498075 13.476570 11.841780 41 Te 9.813735 9.127888 9.808166 11.743331 10.292932 26 27 28 29 30 26 Te 0.000000 27 Te 4.678493 0.000000 28 H 8.390122 7.952638 0.000000 29 Te 8.739464 10.080094 10.346115 0.000000 30 Te 5.396095 8.732224 9.708560 4.685841 0.000000 31 H 14.688146 13.181962 6.586146 16.148326 16.219622 32 Cd 5.476939 2.969060 5.061214 9.816914 8.775680 33 Cd 2.974224 5.515597 5.719992 8.460688 5.568116 34 Cd 5.563960 8.465917 7.126487 5.492058 2.976507 35 Cd 8.773931 9.816162 7.952264 2.978369 5.504118 36 Cd 7.079301 2.874896 7.914443 9.930393 9.924423 37 Cd 9.918043 9.919804 10.067873 2.873186 7.079836 38 Te 8.234129 4.572746 5.922252 11.080816 11.069213 39 Te 11.067342 11.080766 8.903650 4.563338 8.252057 40 Cd 2.877423 7.080727 8.767452 7.083153 2.875039 41 Te 4.569176 8.251707 7.151307 8.241159 4.574342 31 32 33 34 35 31 H 0.000000 32 Cd 10.299365 0.000000 33 Cd 12.132850 4.569614 0.000000 34 Cd 13.530487 7.519460 4.100744 0.000000 35 Cd 13.446300 8.682604 7.505633 4.559240 0.000000 36 Cd 12.397110 3.464277 7.281860 9.470692 9.477129 37 Cd 15.191026 9.467602 9.456040 7.256608 3.461051 38 Te 9.487257 2.897928 7.372717 9.790068 9.802554 39 Te 13.331188 9.812838 9.787042 7.372386 2.899943 40 Cd 15.328470 7.261877 3.463958 3.461577 7.267304 41 Te 13.473763 7.368489 2.887670 2.893880 7.358643 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.953044 0.000000 38 Te 3.007999 9.970943 0.000000 39 Te 9.979726 2.987247 10.110735 0.000000 40 Cd 8.946208 8.939077 9.948129 9.953030 0.000000 41 Te 9.951172 9.933856 10.057335 10.058502 2.998972 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.502537 -0.037681 1.979380 2 6 0 -4.788546 0.724875 5.842444 3 52 0 0.709594 0.075990 -1.718191 4 6 0 -5.347722 -0.225978 6.710778 5 48 0 -0.348481 -2.407304 -2.772590 6 6 0 -4.644430 -1.406291 7.016958 7 48 0 -0.542318 2.493839 -2.711080 8 6 0 -3.392136 -1.648837 6.436768 9 48 0 3.594095 0.188217 -1.432066 10 6 0 -2.857469 -0.730334 5.492195 11 52 0 -1.864385 -2.697160 1.617807 12 6 0 -3.565474 0.470634 5.213479 13 52 0 -2.087671 2.455583 1.759533 14 16 0 -1.288269 -1.123574 4.694731 15 52 0 2.250525 0.050343 3.091698 16 6 0 -6.680216 0.064858 7.306462 17 52 0 -3.126585 -2.756701 -3.420565 18 8 0 -7.360876 1.084885 7.092568 19 52 0 0.829380 -4.962250 -2.199172 20 8 0 -7.135013 -0.940699 8.152043 21 48 0 0.256635 -4.383817 0.655471 22 1 0 -5.371917 1.605703 5.590673 23 48 0 -3.673227 -2.183803 -0.559772 24 1 0 -5.082267 -2.118046 7.707578 25 1 0 -2.862967 -2.576282 6.630798 26 52 0 0.398014 5.110074 -2.008032 27 52 0 -3.342484 2.633131 -3.335331 28 1 0 -3.175726 1.168770 4.479545 29 52 0 5.158488 -2.102350 -0.705313 30 52 0 4.959339 2.578622 -0.628210 31 1 0 -8.018733 -0.716151 8.525492 32 48 0 -3.790935 1.926522 -0.486663 33 48 0 -0.126683 4.327641 0.813050 34 48 0 3.337067 2.398748 1.860861 35 48 0 3.527268 -2.155909 1.786060 36 48 0 -4.226403 -0.101505 -3.261313 37 48 0 3.324652 -4.303711 -0.920370 38 52 0 -5.756794 -0.194448 -0.673395 39 52 0 2.772637 -4.951541 1.943061 40 48 0 2.945066 4.625862 -0.759981 41 52 0 2.322739 5.095043 2.135949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0102595 0.0098718 0.0079633 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3918.5281754239 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15888 LenP2D= 42293. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7625 S= 0.5062 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) = -1160.84830867 A.U. after 15 cycles Convg = 0.8739D-08 -V/T = 2.1821 = 0.0000 = 0.0000 = 0.5000 = 0.7620 S= 0.5060 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7620, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15888 LenP2D= 42293. 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 -0.000419156 -0.000742490 -0.001315767 2 6 0.001403543 0.008671577 0.008890431 3 52 0.000266374 0.000263087 0.000412312 4 6 -0.001083561 -0.000615653 -0.010241381 5 48 -0.000125841 -0.000027352 0.000042052 6 6 0.001975690 -0.007222381 -0.000796611 7 48 0.000050021 -0.000074100 0.000020289 8 6 0.005425767 0.005237194 0.001533219 9 48 0.000007020 0.000122461 0.000097707 10 6 -0.002460132 -0.001386509 -0.000799802 11 52 -0.000337923 0.000153609 0.000072113 12 6 0.001250027 -0.000189484 0.001961401 13 52 0.000163071 -0.000267690 0.000077100 14 16 -0.000615785 0.000509595 -0.000382799 15 52 0.000068081 0.000094879 -0.000168252 16 6 0.000668894 0.002515546 -0.001467206 17 52 0.000141925 0.000256611 -0.000440065 18 8 -0.000133780 -0.001263822 0.001002519 19 52 0.000159325 -0.000247965 -0.000235142 20 8 0.000277856 -0.001266033 0.000259849 21 48 0.000103178 0.000048089 -0.000072938 22 1 -0.003021607 -0.001649243 -0.000547007 23 48 0.000188192 -0.000008186 0.000034478 24 1 0.000670323 -0.000435533 0.000158048 25 1 -0.001687644 -0.001490337 -0.001092469 26 52 -0.000325906 -0.000030549 -0.000299084 27 52 0.000120682 0.000166643 -0.000445434 28 1 -0.001733078 -0.000902382 -0.000370921 29 52 0.000102034 -0.000348442 -0.000339716 30 52 -0.000444224 -0.000133908 -0.000342381 31 1 -0.000805074 -0.000313136 0.002075084 32 48 0.000146713 0.000087588 0.000000997 33 48 -0.000092902 0.000186995 0.000126748 34 48 0.000178317 -0.000146621 0.000198100 35 48 -0.000139028 0.000072877 0.000159354 36 48 -0.000129888 -0.000185212 -0.000876218 37 48 0.000049997 -0.000138386 0.000075202 38 52 -0.000176490 -0.000164816 0.001829979 39 52 -0.000191473 0.000642817 0.000596457 40 48 -0.000170863 -0.000170698 -0.000752535 41 52 0.000677324 0.000391359 0.001362291 ------------------------------------------------------------------- Cartesian Forces: Max 0.010241381 RMS 0.001907993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009490887 RMS 0.000836618 Search for a local minimum. Step number 28 out of a maximum of 100 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 25 26 27 28 DE= 6.82D-05 DEPred=-4.64D-04 R=-1.47D-01 Trust test=-1.47D-01 RLast= 5.20D-01 DXMaxT set to 5.30D-01 ITU= -1 0 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00191 0.00254 0.00286 0.00332 0.00409 Eigenvalues --- 0.00642 0.00780 0.00973 0.01059 0.01225 Eigenvalues --- 0.01299 0.01331 0.01447 0.01534 0.01968 Eigenvalues --- 0.02020 0.02038 0.02195 0.02233 0.02276 Eigenvalues --- 0.02403 0.02466 0.02517 0.02618 0.02635 Eigenvalues --- 0.02762 0.02921 0.03096 0.03240 0.03372 Eigenvalues --- 0.03422 0.03758 0.04635 0.05040 0.05144 Eigenvalues --- 0.05543 0.05590 0.05607 0.05729 0.06033 Eigenvalues --- 0.06240 0.06257 0.06325 0.06498 0.06620 Eigenvalues --- 0.06750 0.06763 0.06865 0.06895 0.07065 Eigenvalues --- 0.07092 0.07158 0.07225 0.07352 0.07436 Eigenvalues --- 0.07470 0.07655 0.07727 0.07765 0.07833 Eigenvalues --- 0.07915 0.08082 0.08128 0.08163 0.08224 Eigenvalues --- 0.08339 0.08384 0.08501 0.08804 0.08891 Eigenvalues --- 0.09029 0.09338 0.09865 0.09995 0.10405 Eigenvalues --- 0.10933 0.11483 0.11682 0.11712 0.12239 Eigenvalues --- 0.12873 0.14412 0.14477 0.15122 0.15468 Eigenvalues --- 0.15706 0.15722 0.15808 0.15947 0.16077 Eigenvalues --- 0.16126 0.17484 0.18755 0.20669 0.20948 Eigenvalues --- 0.21987 0.22744 0.23701 0.24438 0.25033 Eigenvalues --- 0.25398 0.25640 0.27515 0.27754 0.28438 Eigenvalues --- 0.28669 0.31810 0.33559 0.36774 0.37189 Eigenvalues --- 0.37237 0.37349 0.39896 0.43877 0.54619 Eigenvalues --- 0.60536 0.84835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-6.44852471D-04. EnCoef did 17 forward-backward iterations Matrix for removal 1 Erem= -1160.84853131180 Crem= 0.000D+00 DidBck=T Rises=T En-DIIS coefs: 0.39740 0.37532 0.10790 0.11939 0.00000 Point # 5 is marked for removal RFO step: Lambda=-2.30826916D-03 EMin= 1.90881648D-03 Iteration 1 RMS(Cart)= 0.08617533 RMS(Int)= 0.00259201 Iteration 2 RMS(Cart)= 0.00704015 RMS(Int)= 0.00040419 Iteration 3 RMS(Cart)= 0.00001061 RMS(Int)= 0.00040411 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040411 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 7.35640 0.00052 0.00054 0.05215 0.05249 7.40889 R2 5.68748 -0.00042 -0.00810 -0.00821 -0.01627 5.67121 R3 5.59861 -0.00062 -0.00819 -0.01059 -0.01875 5.57987 R4 5.72237 -0.00023 -0.00711 -0.00128 -0.00839 5.71398 R5 5.61359 -0.00042 -0.01296 -0.01528 -0.02823 5.58535 R6 2.65290 0.00949 0.01970 0.02275 0.04251 2.69541 R7 2.64301 0.00075 -0.00179 0.00426 0.00259 2.64560 R8 2.05239 0.00000 -0.00007 0.00034 0.00027 2.05267 R9 5.47630 0.00013 0.01328 0.01193 0.02519 5.50149 R10 5.47666 0.00016 0.01398 0.01305 0.02699 5.50365 R11 5.48177 0.00018 0.01850 0.01386 0.03238 5.51415 R12 2.66009 0.00589 0.01401 0.01297 0.02692 2.68701 R13 2.81243 -0.00173 -0.00376 -0.00729 -0.01106 2.80138 R14 5.43105 0.00020 0.00270 0.00416 0.00682 5.43787 R15 5.42582 0.00015 0.00396 0.00542 0.00935 5.43518 R16 2.64811 -0.00109 -0.00544 -0.00086 -0.00642 2.64169 R17 2.04863 0.00041 0.00078 0.00117 0.00195 2.05058 R18 5.41900 0.00010 0.00235 0.00398 0.00629 5.42528 R19 5.42783 0.00009 0.00111 0.00376 0.00481 5.43265 R20 2.68696 0.00139 -0.00051 0.00044 -0.00014 2.68682 R21 2.05087 0.00021 0.00117 0.00120 0.00238 2.05325 R22 5.41867 0.00019 0.00394 0.00554 0.00947 5.42814 R23 5.41930 0.00023 0.00278 0.00319 0.00595 5.42525 R24 2.68665 -0.00020 -0.00103 -0.00234 -0.00331 2.68334 R25 3.40831 -0.00062 -0.00289 -0.00195 -0.00484 3.40348 R26 5.43428 -0.00003 0.00123 -0.00033 0.00090 5.43518 R27 5.43680 -0.00005 -0.00038 -0.00117 -0.00151 5.43528 R28 2.05099 0.00033 0.00094 0.00123 0.00218 2.05317 R29 5.42006 0.00013 0.00344 0.00155 0.00506 5.42512 R30 5.42648 0.00014 0.00150 0.00024 0.00178 5.42826 R31 5.41483 -0.00002 -0.00046 -0.00049 -0.00086 5.41397 R32 5.41212 -0.00003 0.00065 -0.00002 0.00070 5.41281 R33 2.35231 -0.00119 -0.00195 -0.00275 -0.00471 2.34761 R34 2.62733 -0.00131 -0.00115 -0.00045 -0.00160 2.62573 R35 5.60939 -0.00084 -0.01770 -0.01620 -0.03387 5.57552 R36 5.43934 0.00032 0.00785 0.00207 0.00992 5.44926 R37 5.60953 -0.00020 -0.01326 -0.00679 -0.02002 5.58950 R38 5.44274 0.00013 0.00660 0.00017 0.00673 5.44947 R39 1.86198 -0.00191 -0.00283 -0.00220 -0.00503 1.85695 R40 5.44768 -0.00024 -0.00645 -0.00248 -0.00893 5.43875 R41 7.77180 -0.00010 0.01593 0.03320 0.04907 7.82088 R42 5.44808 -0.00045 0.00032 0.00087 0.00123 5.44931 R43 5.62047 -0.00073 -0.01368 -0.01070 -0.02433 5.59614 R44 5.43754 0.00027 0.00690 0.00149 0.00833 5.44587 R45 5.61071 -0.00081 -0.01572 -0.01297 -0.02868 5.58203 R46 5.43277 0.00026 0.00518 -0.00009 0.00508 5.43785 R47 5.62830 -0.00030 -0.01373 -0.00977 -0.02344 5.60486 R48 5.42953 0.00009 0.00577 -0.00103 0.00470 5.43424 R49 5.62478 -0.00076 -0.01628 -0.01644 -0.03264 5.59215 R50 5.43304 0.00032 0.00836 0.00237 0.01069 5.44373 R51 5.47629 -0.00044 -0.00212 -0.00319 -0.00528 5.47101 R52 7.74928 0.00004 0.01380 0.03570 0.04954 7.79882 R53 5.45691 -0.00034 0.00157 -0.00011 0.00147 5.45837 R54 5.46864 -0.00030 0.00330 0.00764 0.01095 5.47960 R55 5.48010 -0.00019 -0.00697 0.00054 -0.00643 5.47367 A1 1.62341 -0.00005 -0.00067 -0.01186 -0.01254 1.61087 A2 1.64240 -0.00002 -0.00121 -0.00905 -0.01029 1.63211 A3 2.80230 -0.00006 -0.00271 -0.00351 -0.00654 2.79576 A4 1.63707 0.00001 0.00071 -0.00205 -0.00134 1.63573 A5 2.08590 -0.00014 0.00147 -0.00007 0.00124 2.08714 A6 1.23814 -0.00001 -0.00410 -0.00083 -0.00490 1.23324 A7 2.08349 0.00018 -0.00282 -0.00117 -0.00401 2.07947 A8 1.80236 0.00006 0.00144 0.00416 0.00537 1.80773 A9 2.09290 -0.00004 0.00152 0.00625 0.00771 2.10061 A10 1.48603 0.00005 0.00297 0.01736 0.02051 1.50654 A11 2.09827 -0.00102 -0.00139 0.00034 -0.00385 2.09442 A12 2.07003 0.00152 0.00477 0.00754 0.00936 2.07939 A13 2.10935 -0.00017 -0.00182 0.00130 -0.00339 2.10596 A14 1.77919 0.00000 0.00065 0.00579 0.00644 1.78563 A15 1.78776 -0.00004 0.00206 0.00529 0.00738 1.79514 A16 1.78960 -0.00002 0.00232 0.00711 0.00941 1.79902 A17 2.01810 0.00000 -0.00061 -0.00321 -0.00384 2.01427 A18 2.01761 0.00005 -0.00213 -0.00457 -0.00674 2.01087 A19 2.01646 -0.00002 -0.00090 -0.00482 -0.00576 2.01071 A20 2.09839 -0.00068 -0.00242 -0.00169 -0.00408 2.09431 A21 2.06216 0.00063 -0.00041 0.00108 0.00086 2.06303 A22 2.12248 0.00006 0.00266 0.00045 0.00330 2.12578 A23 2.14022 0.00000 -0.00208 -0.00054 -0.00265 2.13757 A24 2.14133 -0.00002 -0.00100 -0.00001 -0.00103 2.14030 A25 1.91069 0.00000 0.00101 -0.00251 -0.00149 1.90921 A26 2.09620 -0.00160 -0.00485 -0.00478 -0.00988 2.08632 A27 2.07978 0.00142 0.00596 0.00557 0.01175 2.09153 A28 2.10720 0.00018 -0.00130 -0.00087 -0.00194 2.10526 A29 2.13590 0.00007 -0.00271 -0.00128 -0.00402 2.13188 A30 2.13654 0.00001 -0.00206 -0.00080 -0.00290 2.13364 A31 1.90575 -0.00012 0.00160 -0.00279 -0.00118 1.90456 A32 2.09356 0.00175 0.00678 0.00878 0.01210 2.10566 A33 2.10555 -0.00096 -0.00326 -0.00196 -0.00818 2.09737 A34 2.07997 -0.00055 -0.00169 0.00212 -0.00249 2.07748 A35 2.13719 -0.00006 -0.00173 -0.00308 -0.00496 2.13224 A36 2.13327 -0.00003 -0.00297 -0.00178 -0.00490 2.12837 A37 1.91248 0.00005 -0.00119 -0.00628 -0.00753 1.90495 A38 2.08134 0.00179 0.00230 0.00466 0.00673 2.08807 A39 2.07150 -0.00015 0.00329 0.00183 0.00514 2.07664 A40 2.13030 -0.00163 -0.00594 -0.00661 -0.01250 2.11780 A41 1.79747 -0.00001 0.00234 0.00834 0.01072 1.80819 A42 1.79030 0.00015 0.00157 0.01031 0.01197 1.80227 A43 1.89135 -0.00037 -0.00565 -0.01523 -0.02089 1.87045 A44 2.09541 -0.00005 0.00061 -0.00045 -0.00042 2.09499 A45 2.09578 0.00010 -0.00107 0.00162 -0.00012 2.09566 A46 2.09106 0.00001 -0.00123 0.00087 -0.00104 2.09002 A47 1.79324 0.00008 0.00193 0.00714 0.00915 1.80239 A48 1.78004 0.00008 0.00166 0.00465 0.00640 1.78644 A49 1.84176 -0.00041 -0.00592 -0.01623 -0.02217 1.81960 A50 2.14605 -0.00012 -0.00055 -0.00554 -0.00609 2.13996 A51 1.78735 0.00003 0.00079 -0.00156 -0.00070 1.78666 A52 1.79222 -0.00003 0.00029 0.00043 0.00073 1.79295 A53 1.84054 -0.00037 -0.00790 -0.02432 -0.03227 1.80827 A54 2.19066 -0.00015 0.00154 0.00034 0.00185 2.19252 A55 1.97683 -0.00215 -0.00734 -0.00721 -0.01457 1.96226 A56 2.11566 0.00230 0.00580 0.00695 0.01272 2.12838 A57 1.50801 -0.00010 -0.00064 -0.00417 -0.00486 1.50315 A58 1.81804 -0.00003 0.00114 -0.00784 -0.00673 1.81131 A59 1.26430 -0.00019 0.00371 0.00293 0.00660 1.27089 A60 1.51027 -0.00017 -0.00169 -0.00434 -0.00604 1.50423 A61 1.81380 -0.00003 0.00244 -0.00471 -0.00239 1.81141 A62 1.26151 0.00008 0.00461 0.00774 0.01216 1.27368 A63 1.93807 -0.00221 -0.00983 -0.01165 -0.02149 1.91659 A64 2.18758 0.00032 0.00505 0.01049 0.01557 2.20315 A65 2.22656 0.00001 -0.00145 -0.00830 -0.00977 2.21679 A66 1.79544 -0.00039 -0.00296 -0.00232 -0.00528 1.79016 A67 2.18859 0.00035 0.00545 0.01321 0.01875 2.20733 A68 1.75470 -0.00015 -0.00156 -0.00643 -0.00803 1.74667 A69 2.22350 0.00129 0.00133 -0.00533 -0.00408 2.21942 A70 1.78779 0.00010 -0.00091 -0.00089 -0.00178 1.78601 A71 1.80111 -0.00178 -0.00797 -0.01025 -0.01823 1.78288 A72 1.50544 -0.00013 -0.00067 -0.00434 -0.00501 1.50042 A73 1.81633 -0.00004 0.00162 -0.00711 -0.00552 1.81081 A74 1.26661 -0.00015 0.00176 0.00190 0.00356 1.27018 A75 1.49792 -0.00009 -0.00028 -0.00267 -0.00299 1.49493 A76 1.82143 -0.00002 0.00157 -0.00783 -0.00630 1.81513 A77 1.26870 -0.00017 0.00116 0.00082 0.00196 1.27066 A78 1.49830 -0.00016 -0.00072 -0.00089 -0.00159 1.49672 A79 1.81816 -0.00001 0.00200 -0.00325 -0.00142 1.81674 A80 1.26533 0.00009 0.00372 0.00892 0.01256 1.27789 A81 1.49529 -0.00010 0.00048 -0.00196 -0.00144 1.49385 A82 1.82055 0.00002 0.00068 -0.00776 -0.00715 1.81340 A83 1.26559 -0.00012 0.00459 0.00570 0.01027 1.27586 A84 1.75308 -0.00007 -0.00339 -0.00290 -0.00632 1.74676 A85 2.23673 0.00029 0.00515 0.01185 0.01706 2.25379 A86 2.19977 0.00140 -0.00043 -0.00299 -0.00343 2.19634 A87 1.78900 0.00006 0.00176 0.00095 0.00269 1.79169 A88 1.78731 -0.00180 -0.00535 -0.00865 -0.01404 1.77326 A89 2.22007 0.00031 0.00534 0.01436 0.01972 2.23979 A90 1.75783 -0.00013 -0.00371 -0.00731 -0.01102 1.74681 A91 2.21619 0.00116 0.00006 -0.00760 -0.00754 2.20865 A92 1.78963 0.00008 0.00218 0.00092 0.00313 1.79277 A93 1.78747 -0.00158 -0.00579 -0.00751 -0.01331 1.77416 A94 2.23370 0.00036 0.00743 0.02179 0.02924 2.26294 A95 1.74668 -0.00007 -0.00156 -0.00032 -0.00192 1.74475 A96 2.20170 0.00116 0.00160 -0.00649 -0.00485 2.19684 A97 1.79083 0.00005 -0.00028 -0.00117 -0.00155 1.78928 A98 1.78669 -0.00161 -0.00905 -0.01229 -0.02139 1.76530 A99 2.22894 0.00036 0.00664 0.01819 0.02483 2.25376 A100 2.21674 -0.00002 -0.00066 -0.00796 -0.00866 2.20808 A101 1.77741 -0.00038 -0.00298 -0.00458 -0.00767 1.76974 A102 2.43189 -0.00007 0.00059 0.01342 0.01407 2.44596 A103 2.43623 0.00006 0.00129 0.01216 0.01326 2.44950 A104 1.58388 0.00028 -0.00064 0.00190 0.00132 1.58520 A105 2.43392 -0.00008 0.00181 0.01320 0.01504 2.44895 D1 0.00274 -0.00009 0.00076 -0.00057 0.00015 0.00289 D2 2.09636 -0.00011 0.00115 0.00008 0.00121 2.09757 D3 -2.09103 -0.00015 0.00191 -0.00043 0.00147 -2.08957 D4 -2.08975 0.00005 -0.00059 0.00177 0.00114 -2.08861 D5 0.00387 0.00004 -0.00020 0.00242 0.00220 0.00607 D6 2.09966 0.00000 0.00056 0.00191 0.00246 2.10212 D7 0.58842 -0.00010 -0.01292 -0.05004 -0.06288 0.52554 D8 2.68205 -0.00011 -0.01253 -0.04939 -0.06182 2.62022 D9 -1.50535 -0.00015 -0.01176 -0.04990 -0.06156 -1.56692 D10 2.09227 0.00009 -0.00207 -0.00321 -0.00529 2.08698 D11 -2.09729 0.00008 -0.00168 -0.00256 -0.00423 -2.10152 D12 -0.00151 0.00003 -0.00091 -0.00307 -0.00397 -0.00548 D13 0.97977 -0.00009 -0.00299 -0.00377 -0.00668 0.97309 D14 -0.98382 0.00027 0.00177 0.00634 0.00811 -0.97571 D15 2.66293 -0.00016 -0.00460 -0.02106 -0.02563 2.63730 D16 0.69935 0.00020 0.00017 -0.01095 -0.01084 0.68850 D17 -1.96593 -0.00005 -0.00555 -0.01654 -0.02226 -1.98819 D18 2.35367 0.00030 -0.00078 -0.00643 -0.00747 2.34620 D19 -0.69696 -0.00009 -0.00313 0.00550 0.00240 -0.69456 D20 -2.66055 0.00026 0.00164 0.01561 0.01719 -2.64336 D21 0.94563 -0.00021 -0.00259 -0.00814 -0.01071 0.93493 D22 -0.95996 0.00018 0.00264 0.00559 0.00821 -0.95175 D23 -0.72652 -0.00013 -0.00131 0.01080 0.00956 -0.71696 D24 -2.63211 0.00026 0.00391 0.02453 0.02847 -2.60364 D25 -2.04250 -0.00013 0.00253 0.00959 0.01227 -2.03023 D26 2.33509 0.00025 0.00775 0.02332 0.03119 2.36628 D27 2.63457 -0.00022 -0.00229 -0.01496 -0.01733 2.61724 D28 0.72898 0.00017 0.00294 -0.00123 0.00159 0.73057 D29 -2.23200 0.00011 0.02100 0.06572 0.08665 -2.14535 D30 -1.60833 0.00012 0.00719 0.01272 0.01994 -1.58838 D31 0.43375 -0.00004 0.00799 0.01145 0.01937 0.45312 D32 2.52145 -0.00007 0.01035 0.02190 0.03235 2.55380 D33 0.95329 -0.00023 -0.00334 -0.01211 -0.01547 0.93782 D34 -0.95298 0.00016 0.00476 0.01430 0.01904 -0.93394 D35 2.62208 -0.00026 -0.00405 -0.02711 -0.03115 2.59093 D36 0.71581 0.00014 0.00405 -0.00070 0.00336 0.71917 D37 -0.73870 -0.00021 -0.00255 -0.00125 -0.00373 -0.74243 D38 -2.64497 0.00019 0.00555 0.02516 0.03078 -2.61419 D39 -2.52807 -0.00030 -0.00606 -0.01621 -0.02227 -2.55034 D40 1.84884 0.00009 0.00204 0.01019 0.01225 1.86109 D41 0.06647 -0.00191 -0.05171 -0.06851 -0.12005 -0.05358 D42 -3.09349 -0.00141 -0.03571 -0.07855 -0.11415 3.07555 D43 3.09620 0.00134 0.05560 0.02398 0.07991 -3.10707 D44 -0.06376 0.00184 0.07160 0.01394 0.08582 0.02205 D45 -0.04332 0.00129 0.03507 0.02676 0.06179 0.01848 D46 3.05183 0.00275 0.10739 0.07752 0.18460 -3.04676 D47 -3.07049 -0.00214 -0.07439 -0.06824 -0.14208 3.07061 D48 0.02465 -0.00068 -0.00207 -0.01748 -0.01928 0.00538 D49 1.32322 -0.00005 -0.00322 -0.00398 -0.00718 1.31604 D50 -1.32585 0.00002 0.00163 0.00449 0.00618 -1.31968 D51 -0.60033 0.00000 -0.00578 -0.01235 -0.01813 -0.61846 D52 3.03378 0.00006 -0.00093 -0.00388 -0.00477 3.02901 D53 -3.03444 -0.00005 -0.00098 0.00599 0.00496 -3.02948 D54 0.59967 0.00002 0.00387 0.01446 0.01832 0.61799 D55 1.30153 -0.00007 -0.00306 -0.00659 -0.00966 1.29186 D56 -1.31185 0.00005 0.00365 0.00562 0.00928 -1.30257 D57 -3.06318 -0.00009 -0.00134 0.00208 0.00073 -3.06245 D58 0.60663 0.00003 0.00537 0.01428 0.01967 0.62630 D59 -0.62860 -0.00002 -0.00663 -0.01614 -0.02276 -0.65136 D60 3.04122 0.00010 0.00008 -0.00394 -0.00383 3.03739 D61 1.31218 -0.00001 -0.00630 -0.01249 -0.01880 1.29338 D62 -1.31438 0.00008 0.00721 0.01602 0.02323 -1.29115 D63 -0.60719 -0.00002 -0.00753 -0.02167 -0.02916 -0.63634 D64 3.04944 0.00006 0.00597 0.00684 0.01287 3.06231 D65 -3.04197 -0.00007 -0.00287 -0.00401 -0.00690 -3.04887 D66 0.61466 0.00002 0.01063 0.02450 0.03513 0.64978 D67 -0.02013 0.00054 0.01374 0.03232 0.04622 0.02609 D68 3.11693 0.00056 0.02582 0.01239 0.03801 -3.12824 D69 3.14048 0.00002 -0.00287 0.04271 0.04013 -3.10257 D70 -0.00564 0.00004 0.00921 0.02278 0.03192 0.02628 D71 0.01219 -0.00046 -0.01878 0.00170 -0.01699 -0.00479 D72 -3.13824 -0.00004 -0.01109 0.01152 0.00049 -3.13775 D73 3.13515 0.00004 -0.00249 -0.00850 -0.01105 3.12409 D74 -0.01529 0.00046 0.00520 0.00131 0.00643 -0.00886 D75 -1.05446 0.00008 0.00218 0.00435 0.00653 -1.04793 D76 0.18250 -0.00015 0.00569 0.00741 0.01305 0.19556 D77 1.65137 0.00001 -0.00250 -0.00259 -0.00511 1.64626 D78 2.88833 -0.00021 0.00100 0.00047 0.00141 2.88974 D79 1.05580 0.00005 -0.00281 -0.00594 -0.00875 1.04705 D80 -0.17955 0.00001 -0.00676 -0.01348 -0.02007 -0.19962 D81 -1.64969 0.00011 0.00220 0.00117 0.00339 -1.64630 D82 -2.88504 0.00007 -0.00175 -0.00637 -0.00793 -2.89297 D83 -0.04864 0.00142 0.04039 0.04486 0.08481 0.03617 D84 -3.09220 -0.00140 -0.03052 -0.06182 -0.09254 3.09844 D85 3.09755 0.00139 0.02821 0.06510 0.09305 -3.09258 D86 0.05399 -0.00143 -0.04270 -0.04159 -0.08430 -0.03031 D87 -1.03083 0.00006 0.00374 0.00584 0.00960 -1.02124 D88 0.20806 -0.00013 0.00513 0.00767 0.01275 0.22081 D89 1.64343 -0.00001 -0.00302 -0.00449 -0.00750 1.63592 D90 2.88232 -0.00020 -0.00163 -0.00265 -0.00435 2.87797 D91 1.04445 -0.00008 -0.00408 -0.00906 -0.01311 1.03133 D92 -0.19362 0.00012 -0.00495 -0.01042 -0.01533 -0.20895 D93 -1.62961 -0.00002 0.00290 0.00142 0.00437 -1.62524 D94 -2.86767 0.00018 0.00203 0.00006 0.00215 -2.86553 D95 0.07095 -0.00185 -0.05656 -0.08510 -0.14212 -0.07116 D96 -3.08001 -0.00202 -0.07171 -0.09945 -0.17159 3.03159 D97 3.11595 0.00091 0.01335 0.01978 0.03291 -3.13433 D98 -0.03501 0.00073 -0.00180 0.00543 0.00344 -0.03158 D99 -1.04292 -0.00005 0.00925 0.01626 0.02536 -1.01756 D100 0.19229 0.00001 0.01259 0.02586 0.03824 0.23052 D101 1.64058 -0.00014 -0.00322 -0.00803 -0.01138 1.62920 D102 2.87578 -0.00009 0.00012 0.00157 0.00150 2.87728 D103 1.04744 -0.00007 -0.00652 -0.01450 -0.02091 1.02653 D104 -0.18674 0.00009 -0.01136 -0.02119 -0.03241 -0.21915 D105 -1.63727 0.00004 0.00552 0.01013 0.01574 -1.62153 D106 -2.87145 0.00020 0.00069 0.00343 0.00424 -2.86721 D107 -0.02508 0.00067 0.01867 0.04987 0.06831 0.04323 D108 -3.12035 -0.00079 -0.05345 -0.00077 -0.05412 3.10871 D109 3.12621 0.00084 0.03414 0.06467 0.09840 -3.05858 D110 0.03094 -0.00062 -0.03799 0.01403 -0.02403 0.00690 D111 2.69462 0.00001 -0.00444 0.01361 0.00906 2.70368 D112 -0.45662 -0.00015 -0.01984 -0.00110 -0.02082 -0.47744 D113 -1.65951 -0.00008 -0.00192 -0.00907 -0.01098 -1.67049 D114 1.00873 -0.00035 -0.00064 -0.00989 -0.01054 0.99819 D115 0.22862 -0.00005 -0.00123 0.00058 -0.00068 0.22793 D116 2.89685 -0.00032 0.00004 -0.00024 -0.00024 2.89661 D117 1.66757 0.00004 0.00134 0.00582 0.00710 1.67466 D118 -0.31564 -0.00014 0.00112 0.00573 0.00680 -0.30884 D119 -1.01329 0.00091 0.00697 0.01556 0.02248 -0.99082 D120 -0.22547 0.00011 0.00010 -0.00254 -0.00243 -0.22789 D121 -2.20867 -0.00006 -0.00012 -0.00263 -0.00272 -2.21139 D122 -2.90633 0.00099 0.00573 0.00720 0.01296 -2.89337 D123 0.36774 0.00006 0.00048 -0.00376 -0.00327 0.36447 D124 -1.64175 -0.00011 -0.00169 -0.00910 -0.01080 -1.65255 D125 1.07099 -0.00090 -0.00513 -0.01034 -0.01549 1.05551 D126 2.22636 0.00005 0.00105 -0.00134 -0.00027 2.22609 D127 0.21687 -0.00013 -0.00112 -0.00667 -0.00780 0.20907 D128 2.92962 -0.00092 -0.00457 -0.00791 -0.01249 2.91713 D129 1.66308 0.00011 0.00217 0.00877 0.01096 1.67404 D130 -0.34231 -0.00005 -0.00036 0.00620 0.00586 -0.33645 D131 -1.04954 0.00084 0.00482 0.01306 0.01788 -1.03166 D132 -0.20515 0.00012 0.00132 0.00438 0.00570 -0.19945 D133 -2.21054 -0.00004 -0.00120 0.00181 0.00060 -2.20994 D134 -2.91777 0.00085 0.00398 0.00867 0.01262 -2.90515 D135 -1.65084 -0.00009 -0.00188 -0.00844 -0.01042 -1.66126 D136 0.35341 0.00011 0.00054 0.00178 0.00232 0.35573 D137 1.05586 -0.00073 -0.00396 -0.00106 -0.00499 1.05087 D138 0.21851 -0.00022 -0.00365 -0.01620 -0.01980 0.19871 D139 2.22276 -0.00002 -0.00123 -0.00598 -0.00707 2.21569 D140 2.92522 -0.00086 -0.00574 -0.00881 -0.01437 2.91084 D141 1.64935 0.00006 0.00575 0.00890 0.01476 1.66411 D142 -1.05880 0.00025 -0.00459 -0.00964 -0.01421 -1.07301 D143 -0.21646 0.00015 0.00720 0.01820 0.02536 -0.19110 D144 -2.92461 0.00034 -0.00314 -0.00034 -0.00361 -2.92822 D145 -3.13889 -0.00015 -0.00104 -0.00531 -0.00638 3.13791 D146 -0.00572 0.00024 0.00629 0.00400 0.01031 0.00459 D147 -0.48335 -0.00006 0.00129 0.00217 0.00345 -0.47990 D148 1.48416 0.00000 0.00133 -0.00012 0.00120 1.48536 D149 2.28698 -0.00020 -0.00199 -0.00612 -0.00819 2.27879 D150 -2.33491 -0.00010 0.00044 0.00949 0.00994 -2.32497 D151 -0.36741 -0.00003 0.00048 0.00720 0.00769 -0.35972 D152 0.43542 -0.00024 -0.00284 0.00120 -0.00170 0.43371 D153 0.35372 0.00039 -0.00776 0.00155 -0.00619 0.34753 D154 1.77622 0.00024 -0.00775 0.00069 -0.00714 1.76908 D155 0.47885 -0.00003 0.00030 0.00031 0.00061 0.47947 D156 -2.28305 0.00014 -0.00054 0.00328 0.00277 -2.28028 D157 2.32557 -0.00002 0.00276 -0.00436 -0.00173 2.32384 D158 -0.43633 0.00015 0.00191 -0.00139 0.00043 -0.43590 D159 -0.36324 -0.00003 0.01768 0.02171 0.03946 -0.32378 D160 -1.78889 0.00012 0.01900 0.02245 0.04159 -1.74729 D161 -1.09451 0.00040 0.00276 0.00186 0.00461 -1.08991 D162 1.65570 0.00031 0.00554 0.00449 0.01005 1.66575 D163 -0.03200 0.00006 -0.00103 -0.00131 -0.00230 -0.03431 D164 2.29248 0.00038 0.00395 0.01106 0.01509 2.30757 D165 -2.30294 -0.00030 -0.00599 -0.01273 -0.01877 -2.32171 D166 0.02154 0.00002 -0.00102 -0.00037 -0.00138 0.02016 D167 -0.49765 -0.00009 0.00033 -0.00193 -0.00166 -0.49931 D168 1.49337 -0.00002 0.00036 -0.00282 -0.00242 1.49095 D169 2.29678 -0.00023 -0.00129 -0.00680 -0.00815 2.28862 D170 -2.34794 -0.00012 -0.00135 0.00440 0.00303 -2.34490 D171 -0.35691 -0.00004 -0.00131 0.00352 0.00227 -0.35464 D172 0.44649 -0.00025 -0.00296 -0.00046 -0.00346 0.44303 D173 0.34515 0.00034 -0.00993 -0.00180 -0.01175 0.33340 D174 1.76615 0.00017 -0.01070 -0.00343 -0.01419 1.75195 D175 0.48114 0.00011 -0.00045 0.00509 0.00469 0.48583 D176 -1.51249 -0.00002 -0.00049 0.00118 0.00066 -1.51182 D177 -2.30898 0.00022 0.00199 0.00618 0.00826 -2.30072 D178 2.33909 0.00015 0.00112 -0.00244 -0.00129 2.33780 D179 0.34546 0.00002 0.00108 -0.00635 -0.00531 0.34015 D180 -0.45103 0.00026 0.00355 -0.00134 0.00228 -0.44874 D181 -0.34829 -0.00038 0.00743 0.00000 0.00742 -0.34087 D182 -1.75990 -0.00023 0.00793 -0.00013 0.00785 -1.75206 D183 -0.48314 -0.00001 -0.00613 -0.01291 -0.01925 -0.50239 D184 2.30869 -0.00014 0.00217 -0.00013 0.00197 2.31067 D185 -2.33806 -0.00004 -0.00788 -0.00827 -0.01621 -2.35427 D186 0.45378 -0.00017 0.00042 0.00450 0.00501 0.45880 D187 0.35686 0.00002 -0.02080 -0.02792 -0.04882 0.30805 D188 1.76903 -0.00012 -0.02115 -0.02499 -0.04623 1.72280 D189 0.48085 0.00011 0.00084 0.01068 0.01169 0.49255 D190 -1.50375 -0.00005 -0.00121 -0.00055 -0.00172 -1.50547 D191 -2.30499 0.00017 0.00131 0.00554 0.00701 -2.29798 D192 2.33931 0.00018 0.00061 0.00214 0.00287 2.34218 D193 0.35471 0.00002 -0.00144 -0.00909 -0.01055 0.34416 D194 -0.44653 0.00025 0.00108 -0.00300 -0.00182 -0.44835 D195 -0.35544 -0.00032 0.01318 0.00847 0.02168 -0.33376 D196 -1.76354 -0.00017 0.01148 0.00604 0.01759 -1.74595 D197 -0.00797 -0.00006 0.00006 -0.00566 -0.00561 -0.01358 D198 2.31091 0.00034 0.00753 0.01805 0.02558 2.33649 D199 -2.31630 -0.00038 -0.00517 -0.01874 -0.02394 -2.34024 D200 0.00258 0.00001 0.00230 0.00497 0.00725 0.00984 D201 1.12395 -0.00034 0.00123 0.01266 0.01382 1.13777 D202 -1.67127 -0.00032 -0.00875 -0.00723 -0.01588 -1.68715 Item Value Threshold Converged? Maximum Force 0.009491 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 0.666875 0.001800 NO RMS Displacement 0.084556 0.001200 NO Predicted change in Energy=-3.862004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.296546 -0.702480 2.164958 2 6 0 0.373382 0.974494 -3.396834 3 52 0 0.626565 0.283256 5.945256 4 6 0 1.120162 0.453023 -4.494497 5 48 0 3.512058 0.451881 6.293045 6 6 0 1.884638 -0.735054 -4.333678 7 48 0 -0.798735 2.819469 6.080312 8 6 0 1.872418 -1.401380 -3.104841 9 48 0 -0.663608 -1.942104 7.322836 10 6 0 1.070021 -0.927083 -2.031191 11 52 0 3.273616 -0.727815 1.786980 12 6 0 0.341247 0.282448 -2.180272 13 52 0 -1.239466 1.724109 1.478668 14 16 0 0.953894 -1.911468 -0.527445 15 52 0 -1.101868 -3.239848 2.749778 16 6 0 1.057935 1.172616 -5.789061 17 52 0 5.060932 2.665470 5.302298 18 8 0 0.401097 2.202945 -6.013331 19 52 0 5.189498 -1.876433 6.486727 20 8 0 1.823734 0.560073 -6.773431 21 48 0 4.194103 -2.574825 3.790388 22 1 0 -0.231480 1.864657 -3.543915 23 48 0 4.068227 1.904776 2.630039 24 1 0 2.461709 -1.122642 -5.166897 25 1 0 2.420525 -2.331528 -2.982552 26 52 0 -3.663493 2.969788 5.966958 27 52 0 0.314039 5.261286 5.048847 28 1 0 -0.296498 0.630666 -1.372509 29 52 0 0.584655 -4.517173 7.571440 30 52 0 -3.515369 -2.272978 7.335231 31 1 0 1.752319 1.065073 -7.613364 32 48 0 0.421059 3.853008 2.454482 33 48 0 -3.421941 1.617889 3.343296 34 48 0 -3.287600 -2.372794 4.386461 35 48 0 0.663822 -4.520167 4.606535 36 48 0 3.072000 4.611808 4.546521 37 48 0 3.318338 -4.046225 6.813358 38 52 0 3.125209 4.424768 1.592826 39 52 0 3.401716 -5.323389 4.107807 40 48 0 -4.507830 0.238871 6.333207 41 52 0 -5.362579 -0.505990 3.600564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.809620 0.000000 3 Te 3.920617 9.371049 0.000000 4 C 6.808956 1.426350 10.452794 0.000000 5 Cd 5.358467 10.198930 2.911265 11.049535 0.000000 6 C 6.689946 2.466602 10.405584 1.421906 10.815939 7 Cd 5.379011 9.725950 2.912404 11.004945 4.922771 8 C 5.544602 2.824384 9.289477 2.436359 9.718191 9 Cd 5.390943 11.157653 2.917961 12.188841 4.922176 10 C 4.272748 2.442597 8.079930 2.824019 8.783962 11 Te 3.001076 6.179089 5.031938 6.744531 4.664028 12 C 4.455683 1.399994 8.130536 2.447742 9.048749 13 Te 2.952738 5.189771 5.050598 6.546923 6.882861 14 S 3.023705 4.110860 6.842500 4.621252 7.658244 15 Te 2.955641 7.597228 5.060713 8.429367 6.889987 16 C 8.207443 2.496120 11.775875 1.482424 12.349877 17 Te 6.624603 10.025340 5.074638 10.788967 2.877597 18 O 8.679680 2.890661 12.113787 2.426137 12.813711 19 Te 6.633011 11.358149 5.077185 11.940400 2.876172 20 O 9.155389 3.698198 12.777904 2.387470 13.175543 21 Cd 4.619377 8.879850 5.053653 9.341108 3.986154 22 H 6.281738 1.086224 9.658231 2.173305 10.619594 23 Cd 4.608650 7.130253 5.046288 7.845871 3.979678 24 H 7.656407 3.448508 11.350076 2.175911 11.615189 25 H 5.801892 3.910525 9.474236 3.425003 9.745538 26 Te 6.604745 10.390292 5.061869 11.775377 7.611486 27 Te 6.624472 9.471518 5.067742 10.716560 5.908107 28 H 3.826572 2.159827 7.383930 3.432972 8.561412 29 Te 6.623061 12.268092 5.068564 13.060492 5.907239 30 Te 6.612781 11.867842 5.061816 12.994679 7.608925 31 H 10.042863 4.437205 13.627719 3.240610 14.030712 32 Cd 4.566377 6.521198 4.997085 7.767687 5.988030 33 Cd 4.538693 7.761946 4.994180 9.133379 7.625021 34 Cd 4.535541 9.229671 4.980475 10.309463 7.605867 35 Cd 4.546529 9.712342 4.986625 10.381217 5.973108 36 Cd 6.451096 9.143822 5.164589 10.141261 4.533100 37 Cd 6.474525 11.752804 5.171426 12.367005 4.532240 38 Te 5.883651 6.661355 6.506843 7.539925 6.166486 39 Te 5.896570 10.254451 6.520134 10.609998 6.175855 40 Cd 6.429811 10.910595 5.149222 12.204890 8.022817 41 Te 5.841683 9.168242 6.479994 10.415164 9.323419 6 7 8 9 10 6 C 0.000000 7 Cd 11.326355 0.000000 8 C 1.397920 10.455508 0.000000 9 Cd 11.992700 4.922875 10.745243 0.000000 10 C 2.449883 9.128273 1.421803 9.567317 0.000000 11 Te 6.276286 6.899273 5.132928 6.900865 4.412932 12 C 2.838049 8.716266 2.456539 9.811597 1.419965 13 Te 7.042079 4.750704 6.360900 6.922936 4.968063 14 S 4.091167 8.313599 2.783315 8.015246 1.801042 15 Te 8.085082 6.920959 6.819303 4.773791 5.737913 16 C 2.537870 12.126062 3.807083 13.586282 4.304704 17 Te 10.700675 5.913098 9.868429 7.621199 9.089218 18 O 3.695128 12.168644 4.859554 14.006013 5.109010 19 Te 11.371280 7.620736 10.160062 5.912888 9.509274 20 O 2.762872 13.311684 4.160316 14.531088 5.026784 21 Cd 8.644005 7.698740 7.369625 6.039526 6.809238 22 H 3.443862 9.688095 3.909753 11.522345 3.431625 23 Cd 7.760807 6.035591 6.974317 7.694874 6.223804 24 H 1.085121 12.355988 2.162645 12.900874 3.436232 25 H 2.159037 10.910175 1.086532 10.764040 2.168275 26 Te 12.272356 2.870937 11.491342 5.913070 10.077804 27 Te 11.245206 2.874832 10.644355 7.616800 9.433682 28 H 3.923146 7.783806 3.440113 9.075403 2.174354 29 Te 12.558910 7.613379 11.195957 2.872446 10.263276 30 Te 12.949468 5.906601 11.780620 2.870919 10.515088 31 H 3.743568 14.039321 5.140486 15.426273 5.966144 32 Cd 8.322950 3.962669 7.785956 7.645959 6.587236 33 Cd 9.624556 3.976966 8.872694 6.009883 7.452497 34 Cd 10.270106 6.001931 9.148171 3.961456 7.890830 35 Cd 9.784932 7.627670 8.405525 3.973257 7.558747 36 Cd 10.433441 4.532945 9.805139 8.038436 8.829129 37 Cd 11.716474 8.038992 10.366125 4.532415 9.644170 38 Te 7.955265 6.173481 7.588251 9.366174 6.782301 39 Te 9.726922 9.372337 8.351239 6.188405 7.902632 40 Cd 12.473757 4.525575 11.509766 4.529245 10.121018 41 Te 10.748341 6.167373 9.905016 6.164257 8.559925 11 12 13 14 15 11 Te 0.000000 12 C 5.035723 0.000000 13 Te 5.145376 4.238500 0.000000 14 S 3.484065 2.814328 4.696034 0.000000 15 Te 5.136356 6.228527 5.125966 4.090347 0.000000 16 C 8.118946 3.785419 7.642125 6.099755 9.851211 17 Te 5.202533 9.162046 7.429760 8.473608 8.908886 18 O 8.813942 4.287684 7.684451 6.879603 10.424729 19 Te 5.203609 10.162833 8.909329 8.193911 7.443452 20 O 8.777326 4.834454 8.878925 6.773292 10.662554 21 Cd 2.876176 7.658805 7.304009 5.438996 5.438054 22 H 6.886584 2.165854 5.124658 4.976276 8.150099 23 Cd 2.876229 6.297732 5.434142 5.850854 7.294613 24 H 7.012238 3.923080 8.121958 4.941687 8.936183 25 H 5.103734 3.435101 7.053100 2.890504 6.789102 26 Te 8.903255 9.467687 5.250940 9.344741 7.447936 27 Te 7.434259 8.777798 5.260340 9.107846 8.919630 28 H 4.957172 1.086489 3.195937 2.956359 5.711632 29 Te 7.419550 10.871592 8.910830 8.515748 5.265392 30 Te 8.902861 10.580572 7.446863 9.051335 5.271262 31 H 9.689956 5.667637 9.594276 7.727065 11.579008 32 Cd 5.437515 5.851173 2.870848 6.511911 7.260517 33 Cd 7.263259 6.815776 2.872511 6.825462 5.415959 34 Cd 7.246573 7.958696 5.425379 6.507654 2.864951 35 Cd 5.398412 8.320452 7.238581 5.766039 2.864337 36 Cd 6.013924 8.452817 6.028206 8.531391 9.071823 37 Cd 6.023149 10.415655 9.084561 8.002198 6.058148 38 Te 5.158375 6.256639 5.133905 7.025529 8.829103 39 Te 5.149946 8.962802 8.838562 6.254486 5.144672 40 Cd 9.063860 9.797693 6.037772 9.029005 6.045083 41 Te 8.827352 8.159249 5.145468 7.675523 5.133369 16 17 18 19 20 16 C 0.000000 17 Te 11.885742 0.000000 18 O 1.242301 12.246284 0.000000 19 Te 13.306446 4.695560 13.993626 0.000000 20 O 1.389475 12.678146 2.302320 13.895925 0.000000 21 Cd 10.753823 5.522496 11.546726 2.957838 11.271225 22 H 2.679962 10.339556 2.571500 11.999856 4.044208 23 Cd 8.971019 2.950439 9.393860 5.516233 9.760698 24 H 2.761499 11.432839 4.002762 11.992330 2.412363 25 H 4.691713 10.028983 5.815940 9.876314 4.805026 26 Te 12.795534 8.754997 12.674236 10.106012 14.079556 27 Te 11.607363 5.416225 11.477492 8.762684 12.811981 28 H 4.651251 8.797474 4.949337 9.907032 5.802614 29 Te 14.529304 8.762215 15.157166 5.417997 15.267255 30 Te 14.319018 10.103169 14.613579 8.755108 15.348829 31 H 1.954946 13.428422 2.383413 14.808079 0.982655 32 Cd 8.691727 5.572138 8.627107 8.474875 9.897742 33 Cd 10.181725 8.768937 10.124445 9.810624 11.444836 34 Cd 11.618729 9.793920 11.945692 8.747497 12.620248 35 Cd 11.858817 8.452932 12.571827 5.568321 12.516305 36 Cd 11.077399 2.883623 11.155573 7.095455 12.087846 37 Cd 13.826304 7.096956 14.563186 2.883734 14.424031 38 Te 8.327207 4.538980 8.379195 8.241159 9.307199 39 Te 12.068115 8.246313 12.964832 4.553782 12.470224 40 Cd 13.371575 9.925340 13.431015 9.926543 14.559390 41 Te 11.498077 11.027404 11.531924 11.025170 12.664887 21 22 23 24 25 21 Cd 0.000000 22 H 9.648149 0.000000 23 Cd 4.629155 7.523749 0.000000 24 H 9.238126 4.337198 8.516946 0.000000 25 H 7.005533 4.995621 7.222353 2.496890 0.000000 26 Te 9.860121 10.171368 8.488154 13.350236 12.050434 27 Te 8.834209 9.255822 5.586655 12.236357 11.251288 28 H 7.556201 2.498393 6.057604 5.007911 4.330017 29 Te 5.576485 12.843089 8.820098 13.315832 10.933171 30 Te 8.490758 12.093790 9.854105 13.905104 11.903567 31 H 12.217066 4.597304 10.535456 3.357757 5.781679 32 Cd 7.572155 6.352961 4.138630 9.327741 8.473942 33 Cd 8.705335 7.594315 7.529519 10.702861 9.473578 34 Cd 7.508129 9.496669 8.688545 11.219807 9.321307 35 Cd 4.112583 10.392179 7.535012 10.502169 8.091378 36 Cd 7.312903 9.160511 3.463147 11.296320 10.262616 37 Cd 3.474238 12.442380 7.312790 12.361539 9.985295 38 Te 7.413914 6.648882 2.883653 8.769711 8.190128 39 Te 2.878061 11.109319 7.407726 10.224970 7.758038 40 Cd 9.492441 10.885214 9.488806 13.515937 11.890855 41 Te 9.779891 9.109979 9.782321 11.767247 10.355999 26 27 28 29 30 26 Te 0.000000 27 Te 4.681309 0.000000 28 H 8.406897 7.940354 0.000000 29 Te 8.756466 10.102226 10.357166 0.000000 30 Te 5.420397 8.755402 9.727127 4.680000 0.000000 31 H 14.743951 13.416722 6.582904 16.220455 16.197271 32 Cd 5.459041 2.953884 5.054131 9.811725 8.766121 33 Cd 2.961347 5.490063 5.742980 8.459846 5.575224 34 Cd 5.584125 8.466980 7.150748 5.453147 2.959237 35 Cd 8.756474 9.797695 7.949985 2.965963 5.473689 36 Cd 7.076775 2.877586 7.888675 9.933545 9.928274 37 Cd 9.934122 9.938263 10.096968 2.875674 7.079287 38 Te 8.205881 4.532828 5.907326 11.052446 11.042296 39 Te 11.052167 11.065923 8.897270 4.536802 8.219935 40 Cd 2.881832 7.079877 8.790158 7.077187 2.880697 41 Te 4.535167 8.220887 7.189479 8.199209 4.525723 31 32 33 34 35 31 H 0.000000 32 Cd 10.531209 0.000000 33 Cd 12.129591 4.533696 0.000000 34 Cd 13.461631 7.499821 4.126959 0.000000 35 Cd 13.479824 8.648718 7.480974 4.502597 0.000000 36 Cd 12.735135 3.461198 7.251384 9.447477 9.444358 37 Cd 15.385320 9.475859 9.463344 7.233853 3.484415 38 Te 9.895772 2.895132 7.335387 9.753737 9.754627 39 Te 13.450605 9.788976 9.763612 7.316462 2.896542 40 Cd 15.309439 7.238815 3.467047 3.478444 7.237114 41 Te 13.373189 7.332451 2.888446 2.899677 7.310479 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.953254 0.000000 38 Te 2.960089 9.952335 0.000000 39 Te 9.950343 2.993010 10.071155 0.000000 40 Cd 8.931330 8.935406 9.912429 9.922300 0.000000 41 Te 9.911045 9.910279 10.019278 10.013865 2.958504 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.529868 -0.040676 2.013704 2 6 0 -4.912956 0.583312 5.775467 3 52 0 0.713622 0.090383 -1.702180 4 6 0 -5.392410 -0.317590 6.771947 5 48 0 -0.232467 -2.450208 -2.763207 6 6 0 -4.676040 -1.513225 7.053171 7 48 0 -0.622143 2.457096 -2.749318 8 6 0 -3.486414 -1.780837 6.369537 9 48 0 3.609024 0.319480 -1.421719 10 6 0 -2.965254 -0.849646 5.429965 11 52 0 -1.765502 -2.748741 1.631544 12 6 0 -3.703789 0.322790 5.119703 13 52 0 -2.200893 2.377222 1.730677 14 16 0 -1.346663 -1.157164 4.702401 15 52 0 2.197793 0.151638 3.135620 16 6 0 -6.632597 0.039825 7.501176 17 52 0 -2.994675 -2.917364 -3.420886 18 8 0 -7.303157 1.070885 7.326315 19 52 0 1.040978 -4.956069 -2.153812 20 8 0 -6.987109 -0.916565 8.444723 21 48 0 0.417168 -4.359272 0.675234 22 1 0 -5.453221 1.508107 5.594499 23 48 0 -3.559097 -2.349346 -0.581190 24 1 0 -5.049784 -2.202826 7.803007 25 1 0 -2.909894 -2.671267 6.604719 26 52 0 0.206712 5.114896 -2.048338 27 52 0 -3.425942 2.481537 -3.383964 28 1 0 -3.293247 1.050565 4.425256 29 52 0 5.249513 -1.902168 -0.631770 30 52 0 4.865804 2.761856 -0.586568 31 1 0 -7.809590 -0.640393 8.906098 32 48 0 -3.844975 1.779244 -0.545545 33 48 0 -0.318294 4.314583 0.754062 34 48 0 3.221459 2.503949 1.860205 35 48 0 3.575384 -1.984491 1.815156 36 48 0 -4.183570 -0.293158 -3.296979 37 48 0 3.513989 -4.180564 -0.889403 38 52 0 -5.703687 -0.429982 -0.760712 39 52 0 2.942638 -4.806197 1.981180 40 48 0 2.764265 4.722656 -0.779470 41 52 0 2.105932 5.172260 2.069600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0102189 0.0098503 0.0079879 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3914.4823306008 Hartrees. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15847 LenP2D= 42163. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7621 S= 0.5060 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) = -1160.84843601 A.U. after 16 cycles Convg = 0.3759D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7627 S= 0.5063 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7627, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15847 LenP2D= 42163. 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 -0.000113789 -0.000333610 -0.001024179 2 6 -0.000192998 -0.007095049 -0.007135673 3 52 0.000204488 0.000249186 0.001492387 4 6 0.000031153 0.000114012 0.009043850 5 48 -0.000630963 -0.000049732 -0.000040733 6 6 -0.002465609 0.006364220 -0.000220923 7 48 0.000259301 -0.000605924 -0.000110860 8 6 -0.003244859 -0.005013567 -0.000800094 9 48 0.000312878 0.000557748 -0.000507093 10 6 0.001989234 0.001226229 0.001796078 11 52 0.000613520 0.000320378 0.000229851 12 6 -0.002608054 -0.000374128 -0.002613946 13 52 -0.000319833 0.000654387 0.000230376 14 16 0.001043918 -0.000171038 0.000549387 15 52 -0.000521768 -0.000584239 0.000461131 16 6 0.001224110 -0.002467154 0.002061382 17 52 0.000116700 -0.000091270 0.001073326 18 8 -0.000506410 0.001749993 -0.001160701 19 52 -0.000087126 0.000343451 0.000633907 20 8 -0.000433660 0.001490603 -0.000854459 21 48 -0.000210914 -0.000407749 -0.000477590 22 1 0.002135857 0.001090661 0.000000044 23 48 -0.000327638 -0.000040945 -0.000698437 24 1 -0.000512431 0.000866914 0.000072336 25 1 0.000993765 0.001189239 0.000765441 26 52 0.000323150 0.000218373 0.000639155 27 52 -0.000209801 0.000098675 0.000848340 28 1 0.002010108 0.001239988 0.000351463 29 52 -0.000008629 0.000401433 0.000636883 30 52 0.000362659 0.000160914 0.000952672 31 1 0.000625410 -0.000124084 -0.001785449 32 48 -0.000028377 -0.000583601 -0.000757234 33 48 -0.000094632 -0.000391850 -0.000440871 34 48 -0.000242030 0.000386044 -0.000732559 35 48 0.000234063 -0.000176321 -0.000560805 36 48 0.000148469 -0.000023671 0.000816933 37 48 -0.000141964 -0.000138272 -0.001200549 38 52 0.000215015 0.000157774 -0.001481114 39 52 0.000122226 0.000115132 0.000595553 40 48 0.000171340 -0.000013221 0.000380128 41 52 -0.000235879 -0.000309932 -0.001027358 ------------------------------------------------------------------- Cartesian Forces: Max 0.009043850 RMS 0.001686613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008839083 RMS 0.000798777 Search for a local minimum. Step number 29 out of a maximum of 100 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 24 25 27 28 29 DE= -1.27D-04 DEPred=-3.86D-04 R= 3.30D-01 Trust test= 3.30D-01 RLast= 5.43D-01 DXMaxT set to 5.30D-01 ITU= 0 -1 0 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00217 0.00286 0.00296 0.00363 0.00474 Eigenvalues --- 0.00643 0.00954 0.01010 0.01180 0.01208 Eigenvalues --- 0.01302 0.01350 0.01415 0.01676 0.01835 Eigenvalues --- 0.02052 0.02096 0.02143 0.02252 0.02263 Eigenvalues --- 0.02445 0.02515 0.02540 0.02603 0.02655 Eigenvalues --- 0.02789 0.02954 0.03127 0.03205 0.03363 Eigenvalues --- 0.03399 0.03771 0.04693 0.05024 0.05152 Eigenvalues --- 0.05514 0.05591 0.05642 0.05778 0.05897 Eigenvalues --- 0.06227 0.06255 0.06316 0.06485 0.06610 Eigenvalues --- 0.06722 0.06736 0.06819 0.06890 0.07053 Eigenvalues --- 0.07086 0.07164 0.07200 0.07296 0.07436 Eigenvalues --- 0.07475 0.07653 0.07716 0.07770 0.07816 Eigenvalues --- 0.07915 0.08067 0.08129 0.08176 0.08220 Eigenvalues --- 0.08356 0.08384 0.08512 0.08800 0.08870 Eigenvalues --- 0.09029 0.09422 0.09856 0.09991 0.10455 Eigenvalues --- 0.10901 0.11511 0.11612 0.11740 0.12214 Eigenvalues --- 0.12902 0.14357 0.14471 0.15109 0.15447 Eigenvalues --- 0.15683 0.15737 0.15768 0.15950 0.16058 Eigenvalues --- 0.16135 0.17515 0.18691 0.20477 0.21013 Eigenvalues --- 0.21971 0.22760 0.23657 0.24434 0.25032 Eigenvalues --- 0.25371 0.25655 0.27546 0.27751 0.28420 Eigenvalues --- 0.28675 0.32333 0.33735 0.36788 0.37190 Eigenvalues --- 0.37237 0.37352 0.39985 0.44306 0.54670 Eigenvalues --- 0.60357 0.84788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-5.81290793D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.47439 0.50696 0.27205 -0.01941 -0.23399 Iteration 1 RMS(Cart)= 0.05698675 RMS(Int)= 0.00112096 Iteration 2 RMS(Cart)= 0.00288713 RMS(Int)= 0.00016557 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00016557 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016557 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 7.40889 0.00089 -0.01745 0.03659 0.01925 7.42814 R2 5.67121 0.00064 0.00811 0.00294 0.01106 5.68228 R3 5.57987 0.00071 0.00907 -0.00008 0.00898 5.58884 R4 5.71398 -0.00009 0.00538 -0.00014 0.00524 5.71922 R5 5.58535 0.00075 0.01299 0.00272 0.01575 5.60110 R6 2.69541 -0.00884 -0.02474 0.00751 -0.01730 2.67811 R7 2.64560 -0.00063 -0.00232 0.00298 0.00053 2.64613 R8 2.05267 -0.00029 0.00000 -0.00053 -0.00054 2.05213 R9 5.50149 -0.00080 -0.01273 -0.00520 -0.01793 5.48356 R10 5.50365 -0.00081 -0.01382 -0.00379 -0.01760 5.48605 R11 5.51415 -0.00096 -0.01723 -0.00634 -0.02361 5.49054 R12 2.68701 -0.00548 -0.01468 0.00266 -0.01196 2.67505 R13 2.80138 0.00180 0.00628 -0.00157 0.00471 2.80608 R14 5.43787 -0.00023 -0.00325 -0.00002 -0.00325 5.43462 R15 5.43518 -0.00029 -0.00446 0.00022 -0.00422 5.43096 R16 2.64169 0.00154 0.00360 0.00062 0.00435 2.64603 R17 2.05058 -0.00064 -0.00105 -0.00026 -0.00132 2.04926 R18 5.42528 -0.00014 -0.00287 -0.00006 -0.00290 5.42238 R19 5.43265 -0.00014 -0.00206 0.00040 -0.00163 5.43101 R20 2.68682 -0.00053 -0.00098 0.00204 0.00113 2.68795 R21 2.05325 -0.00043 -0.00122 -0.00036 -0.00158 2.05166 R22 5.42814 -0.00025 -0.00465 0.00061 -0.00403 5.42410 R23 5.42525 -0.00019 -0.00312 -0.00003 -0.00314 5.42211 R24 2.68334 0.00081 0.00171 0.00038 0.00203 2.68537 R25 3.40348 0.00048 0.00295 0.00107 0.00402 3.40750 R26 5.43518 0.00003 -0.00047 -0.00162 -0.00211 5.43307 R27 5.43528 -0.00001 0.00080 -0.00149 -0.00071 5.43458 R28 2.05317 -0.00052 -0.00116 -0.00015 -0.00131 2.05186 R29 5.42512 -0.00015 -0.00287 -0.00099 -0.00389 5.42122 R30 5.42826 -0.00009 -0.00101 -0.00089 -0.00192 5.42634 R31 5.41397 0.00002 0.00047 -0.00023 0.00019 5.41416 R32 5.41281 0.00003 -0.00002 -0.00134 -0.00141 5.41141 R33 2.34761 0.00193 0.00251 -0.00025 0.00226 2.34987 R34 2.62573 0.00137 0.00120 0.00090 0.00210 2.62782 R35 5.57552 0.00146 0.01694 0.00406 0.02099 5.59651 R36 5.44926 -0.00040 -0.00531 -0.00153 -0.00682 5.44244 R37 5.58950 0.00009 0.00886 0.00208 0.01090 5.60041 R38 5.44947 -0.00014 -0.00384 -0.00156 -0.00534 5.44413 R39 1.85695 0.00142 0.00308 -0.00114 0.00194 1.85889 R40 5.43875 -0.00005 0.00505 -0.00037 0.00464 5.44338 R41 7.82088 0.00000 -0.02101 0.00849 -0.01249 7.80838 R42 5.44931 0.00034 0.00101 0.00020 0.00118 5.45050 R43 5.59614 0.00091 0.01225 0.00148 0.01370 5.60983 R44 5.44587 -0.00025 -0.00461 -0.00058 -0.00515 5.44072 R45 5.58203 0.00128 0.01480 0.00238 0.01717 5.59920 R46 5.43785 -0.00021 -0.00295 -0.00052 -0.00346 5.43439 R47 5.60486 0.00005 0.01049 0.00043 0.01088 5.61574 R48 5.43424 -0.00008 -0.00285 -0.00171 -0.00450 5.42973 R49 5.59215 0.00116 0.01597 0.00219 0.01813 5.61027 R50 5.44373 -0.00036 -0.00576 -0.00149 -0.00722 5.43651 R51 5.47101 0.00045 0.00411 -0.00009 0.00400 5.47501 R52 7.79882 -0.00004 -0.02013 0.01231 -0.00785 7.79098 R53 5.45837 0.00014 0.00011 -0.00108 -0.00098 5.45739 R54 5.47960 0.00006 -0.00363 0.00129 -0.00235 5.47724 R55 5.47367 -0.00003 0.00453 0.00146 0.00594 5.47962 A1 1.61087 -0.00012 0.00434 -0.00556 -0.00122 1.60965 A2 1.63211 -0.00002 0.00386 -0.00447 -0.00058 1.63152 A3 2.79576 -0.00009 0.00287 -0.00173 0.00131 2.79706 A4 1.63573 -0.00007 0.00044 -0.00142 -0.00098 1.63474 A5 2.08714 0.00005 -0.00087 -0.00107 -0.00188 2.08526 A6 1.23324 0.00003 0.00279 0.00012 0.00292 1.23616 A7 2.07947 -0.00007 0.00212 0.00081 0.00293 2.08241 A8 1.80773 0.00009 -0.00219 0.00175 -0.00031 1.80742 A9 2.10061 0.00006 -0.00297 0.00244 -0.00052 2.10009 A10 1.50654 0.00006 -0.00793 0.00875 0.00069 1.50723 A11 2.09442 0.00125 0.00236 -0.00085 0.00244 2.09687 A12 2.07939 -0.00130 -0.00573 0.00155 -0.00278 2.07661 A13 2.10596 0.00025 0.00166 0.00053 0.00360 2.10956 A14 1.78563 0.00006 -0.00185 0.00192 0.00007 1.78570 A15 1.79514 -0.00003 -0.00259 0.00074 -0.00186 1.79328 A16 1.79902 0.00001 -0.00327 0.00094 -0.00231 1.79670 A17 2.01427 0.00003 0.00109 -0.00021 0.00089 2.01516 A18 2.01087 -0.00004 0.00253 -0.00132 0.00122 2.01210 A19 2.01071 -0.00002 0.00182 -0.00104 0.00081 2.01151 A20 2.09431 0.00068 0.00201 0.00027 0.00211 2.09642 A21 2.06303 -0.00041 -0.00086 0.00135 0.00048 2.06351 A22 2.12578 -0.00027 -0.00126 -0.00136 -0.00263 2.12315 A23 2.13757 0.00015 0.00134 0.00077 0.00212 2.13969 A24 2.14030 0.00004 0.00027 0.00109 0.00136 2.14166 A25 1.90921 -0.00019 0.00036 -0.00269 -0.00231 1.90690 A26 2.08632 0.00153 0.00567 -0.00105 0.00448 2.09080 A27 2.09153 -0.00157 -0.00632 0.00031 -0.00630 2.08523 A28 2.10526 0.00004 0.00084 0.00113 0.00169 2.10695 A29 2.13188 0.00007 0.00192 0.00096 0.00290 2.13478 A30 2.13364 0.00001 0.00142 0.00070 0.00213 2.13578 A31 1.90456 -0.00003 -0.00008 -0.00234 -0.00240 1.90216 A32 2.10566 -0.00149 -0.00704 0.00155 -0.00432 2.10134 A33 2.09737 0.00116 0.00454 -0.00101 0.00455 2.10192 A34 2.07748 0.00048 0.00158 -0.00016 0.00244 2.07991 A35 2.13224 0.00004 0.00178 -0.00010 0.00177 2.13400 A36 2.12837 0.00014 0.00223 0.00087 0.00319 2.13156 A37 1.90495 -0.00015 0.00293 -0.00326 -0.00026 1.90470 A38 2.08807 -0.00202 -0.00362 0.00118 -0.00251 2.08557 A39 2.07664 -0.00001 -0.00305 0.00013 -0.00284 2.07380 A40 2.11780 0.00203 0.00721 -0.00160 0.00569 2.12349 A41 1.80819 -0.00007 -0.00422 0.00300 -0.00124 1.80695 A42 1.80227 0.00002 -0.00465 0.00418 -0.00051 1.80176 A43 1.87045 0.00023 0.00793 -0.00535 0.00258 1.87303 A44 2.09499 0.00017 0.00037 -0.00040 0.00003 2.09502 A45 2.09566 -0.00021 -0.00029 0.00070 0.00093 2.09659 A46 2.09002 0.00016 0.00063 0.00039 0.00154 2.09156 A47 1.80239 -0.00013 -0.00376 0.00249 -0.00130 1.80109 A48 1.78644 -0.00009 -0.00283 0.00174 -0.00113 1.78531 A49 1.81960 0.00040 0.00845 -0.00506 0.00340 1.82300 A50 2.13996 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-0.00147 -0.00122 -0.00275 -0.45149 D181 -0.34087 0.00039 -0.00525 -0.00338 -0.00862 -0.34949 D182 -1.75206 0.00011 -0.00534 -0.00392 -0.00929 -1.76135 D183 -0.50239 -0.00016 0.00876 -0.00383 0.00509 -0.49730 D184 2.31067 -0.00005 -0.00172 -0.00362 -0.00524 2.30543 D185 -2.35427 -0.00030 0.00742 -0.00151 0.00605 -2.34822 D186 0.45880 -0.00020 -0.00306 -0.00130 -0.00428 0.45451 D187 0.30805 0.00046 0.03105 0.00485 0.03593 0.34397 D188 1.72280 0.00056 0.02970 0.00625 0.03598 1.75878 D189 0.49255 0.00003 -0.00407 0.00572 0.00155 0.49410 D190 -1.50547 0.00015 0.00096 0.00084 0.00178 -1.50369 D191 -2.29798 -0.00004 -0.00291 0.00327 0.00026 -2.29772 D192 2.34218 -0.00006 -0.00034 0.00248 0.00208 2.34426 D193 0.34416 0.00006 0.00469 -0.00239 0.00230 0.34646 D194 -0.44835 -0.00013 0.00082 0.00004 0.00079 -0.44756 D195 -0.33376 0.00018 -0.01287 -0.00464 -0.01753 -0.35129 D196 -1.74595 -0.00001 -0.01092 -0.00486 -0.01581 -1.76176 D197 -0.01358 0.00001 0.00181 -0.00285 -0.00103 -0.01461 D198 2.33649 -0.00037 -0.01033 0.00478 -0.00555 2.33095 D199 -2.34024 0.00034 0.00902 -0.00665 0.00237 -2.33787 D200 0.00984 -0.00004 -0.00313 0.00098 -0.00214 0.00769 D201 1.13777 -0.00033 -0.00547 -0.00085 -0.00627 1.13150 D202 -1.68715 -0.00025 0.00799 -0.00269 0.00521 -1.68193 Item Value Threshold Converged? Maximum Force 0.008839 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.451933 0.001800 NO RMS Displacement 0.057523 0.001200 NO Predicted change in Energy=-1.101325D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.268531 -0.726886 2.161418 2 6 0 0.314066 0.927504 -3.410715 3 52 0 0.638271 0.293597 5.939398 4 6 0 1.109390 0.443080 -4.479002 5 48 0 3.517565 0.469979 6.253800 6 6 0 1.841552 -0.759361 -4.330903 7 48 0 -0.787702 2.819307 6.063210 8 6 0 1.771214 -1.473150 -3.128334 9 48 0 -0.629709 -1.915441 7.337297 10 6 0 0.984458 -0.986877 -2.047695 11 52 0 3.247555 -0.744364 1.753075 12 6 0 0.264248 0.228850 -2.198211 13 52 0 -1.280695 1.696142 1.471799 14 16 0 0.895515 -1.958310 -0.531178 15 52 0 -1.125343 -3.266791 2.786827 16 6 0 1.163258 1.238831 -5.731539 17 52 0 5.054674 2.677726 5.237023 18 8 0 0.559764 2.306762 -5.935501 19 52 0 5.203572 -1.849372 6.447490 20 8 0 1.984474 0.669823 -6.698783 21 48 0 4.190686 -2.575711 3.758723 22 1 0 -0.237869 1.853260 -3.543413 23 48 0 4.039058 1.898040 2.566561 24 1 0 2.467568 -1.106665 -5.145433 25 1 0 2.312339 -2.406998 -3.010682 26 52 0 -3.652048 2.969152 5.982391 27 52 0 0.306324 5.257446 5.005727 28 1 0 -0.329416 0.610765 -1.373189 29 52 0 0.624650 -4.483560 7.601927 30 52 0 -3.478791 -2.249995 7.395985 31 1 0 1.991472 1.224524 -7.511119 32 48 0 0.390331 3.830885 2.410141 33 48 0 -3.443117 1.596596 3.358463 34 48 0 -3.294079 -2.380178 4.435769 35 48 0 0.664601 -4.530080 4.630836 36 48 0 3.057537 4.608541 4.476837 37 48 0 3.338459 -4.019761 6.779770 38 52 0 3.082826 4.404470 1.507082 39 52 0 3.405317 -5.324109 4.114909 40 48 0 -4.487204 0.241170 6.369521 41 52 0 -5.378303 -0.527840 3.644717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.812723 0.000000 3 Te 3.930804 9.377182 0.000000 4 C 6.794928 1.417196 10.430117 0.000000 5 Cd 5.360625 10.191888 2.901775 10.999685 0.000000 6 C 6.680246 2.454684 10.394022 1.415577 10.786855 7 Cd 5.377276 9.723583 2.903092 10.971948 4.908258 8 C 5.549454 2.822438 9.307454 2.436032 9.739093 9 Cd 5.386021 11.157634 2.905468 12.174235 4.905515 10 C 4.277474 2.443788 8.096488 2.823408 8.800789 11 Te 3.006931 6.169702 5.040935 6.694815 4.669482 12 C 4.463162 1.400273 8.146456 2.441755 9.059730 13 Te 2.957489 5.193554 5.060534 6.534118 6.884353 14 S 3.026481 4.117978 6.856063 4.625769 7.668615 15 Te 2.963974 7.620599 5.072021 8.458690 6.894922 16 C 8.183114 2.490839 11.720915 1.484915 12.238556 17 Te 6.630075 10.015988 5.067743 10.721943 2.875879 18 O 8.651470 2.887432 12.044592 2.428330 12.676806 19 Te 6.632120 11.349119 5.068772 11.891421 2.873939 20 O 9.132273 3.697033 12.715243 2.396792 13.044527 21 Cd 4.620912 8.871389 5.060427 9.298796 3.994337 22 H 6.281616 1.085940 9.650071 2.163108 10.583106 23 Cd 4.612077 7.109524 5.051299 7.767871 3.988363 24 H 7.640031 3.432880 11.321684 2.165754 11.555554 25 H 5.809522 3.907943 9.497349 3.424324 9.775490 26 Te 6.605413 10.398501 5.056410 11.768308 7.597558 27 Te 6.625991 9.464933 5.061791 10.666917 5.898271 28 H 3.826265 2.160070 7.383152 3.427003 8.543421 29 Te 6.621069 12.274133 5.058203 13.055864 5.892704 30 Te 6.615359 11.885581 5.053880 13.012278 7.592882 31 H 10.016711 4.440183 13.550430 3.253069 13.869797 32 Cd 4.566178 6.505214 5.002952 7.710679 5.987403 33 Cd 4.539584 7.770835 5.001675 9.136836 7.622554 34 Cd 4.538528 9.248069 4.987319 10.336076 7.604416 35 Cd 4.551833 9.724950 4.998089 10.388422 5.981138 36 Cd 6.450310 9.126343 5.158553 10.067442 4.527351 37 Cd 6.449547 11.724690 5.157742 12.314449 4.523991 38 Te 5.888907 6.628728 6.520778 7.444478 6.180659 39 Te 5.898305 10.260288 6.522571 10.601276 6.177290 40 Cd 6.423572 10.916788 5.143758 12.208730 8.008875 41 Te 5.841792 9.181515 6.491493 10.441631 9.324132 6 7 8 9 10 6 C 0.000000 7 Cd 11.302984 0.000000 8 C 1.400220 10.462204 0.000000 9 Cd 11.982927 4.905721 10.746603 0.000000 10 C 2.449369 9.133147 1.422401 9.567960 0.000000 11 Te 6.244346 6.896399 5.151588 6.898416 4.430155 12 C 2.830694 8.721705 2.456192 9.814431 1.421038 13 Te 7.032017 4.752431 6.365514 6.918915 4.971554 14 S 4.095166 8.315335 2.783424 8.015051 1.803170 15 Te 8.108746 6.920208 6.826150 4.772691 5.746467 16 C 2.532713 12.059033 3.808034 13.563135 4.307720 17 Te 10.662221 5.902202 9.898994 7.603982 9.113896 18 O 3.690369 12.085009 4.861638 13.978877 5.113066 19 Te 11.343063 7.605236 10.179343 5.901126 9.524337 20 O 2.769449 13.235321 4.169642 14.509620 5.037588 21 Cd 8.617402 7.694234 7.382482 6.039731 6.820468 22 H 3.430731 9.670718 3.908158 11.521567 3.434768 23 Cd 7.711409 6.030996 6.995704 7.687649 6.240568 24 H 1.084424 12.314371 2.165159 12.886652 3.436560 25 H 2.163176 10.920625 1.085694 10.769306 2.169644 26 Te 12.265622 2.869401 11.495700 5.901657 10.081153 27 Te 11.213009 2.873967 10.658789 7.600177 9.444692 28 H 3.916429 7.770954 3.440331 9.074385 2.175703 29 Te 12.559576 7.595674 11.203377 2.870311 10.269930 30 Te 12.963331 5.892034 11.786744 2.869258 10.521367 31 H 3.751272 13.947385 5.151190 15.401475 5.979412 32 Cd 8.283604 3.969378 7.791940 7.637906 6.590609 33 Cd 9.623129 3.982700 8.870801 6.006729 7.450121 34 Cd 10.288649 5.997094 9.148527 3.966575 7.891925 35 Cd 9.793688 7.627213 8.412737 3.979511 7.566993 36 Cd 10.386014 4.528113 9.822434 8.021244 8.841712 37 Cd 11.675530 8.019446 10.349493 4.526075 9.626207 38 Te 7.892273 6.184823 7.599593 9.365661 6.790155 39 Te 9.726974 9.364428 8.364493 6.187426 7.915165 40 Cd 12.472101 4.519616 11.502866 4.524139 10.114184 41 Te 10.760596 6.174635 9.893605 6.173308 8.549796 11 12 13 14 15 11 Te 0.000000 12 C 5.045783 0.000000 13 Te 5.151721 4.243673 0.000000 14 S 3.496222 2.821554 4.701364 0.000000 15 Te 5.153011 6.245084 5.136549 4.099408 0.000000 16 C 8.018528 3.783212 7.620375 6.110414 9.904589 17 Te 5.207137 9.177575 7.434872 8.489027 8.918147 18 O 8.697573 4.286302 7.656907 6.892770 10.487282 19 Te 5.204285 10.171729 8.909203 8.202014 7.447462 20 O 8.661939 4.838263 8.858502 6.792074 10.730549 21 Cd 2.875058 7.665999 7.308540 5.444500 5.448150 22 H 6.851906 2.168040 5.124892 4.988606 8.189901 23 Cd 2.875854 6.303844 5.434984 5.860827 7.307191 24 H 6.951910 3.914632 8.105119 4.948536 8.971951 25 H 5.131507 3.435474 7.059623 2.890788 6.794705 26 Te 8.904035 9.474644 5.252553 9.348090 7.448682 27 Te 7.433190 8.785515 5.262146 9.114363 8.923890 28 H 4.940104 1.085797 3.190130 2.968095 5.742358 29 Te 7.420936 10.880229 8.910529 8.520425 5.265756 30 Te 8.908036 10.592620 7.449806 9.058672 5.274176 31 H 9.554033 5.674651 9.571954 7.749267 11.659079 32 Cd 5.434001 5.850424 2.868788 6.513168 7.267474 33 Cd 7.267906 6.818497 2.871494 6.825716 5.417692 34 Cd 7.257115 7.967334 5.427266 6.511623 2.865050 35 Cd 5.411545 8.333282 7.247726 5.771803 2.863593 36 Cd 6.009041 8.458157 6.027652 8.536866 9.075983 37 Cd 6.000347 10.397385 9.065467 7.979192 6.036231 38 Te 5.157338 6.253749 5.135816 7.030206 8.842775 39 Te 5.155310 8.975363 8.844697 6.262094 5.150071 40 Cd 9.061421 9.797064 6.032108 9.023914 6.036853 41 Te 8.833495 8.157865 5.143740 7.671058 5.130838 16 17 18 19 20 16 C 0.000000 17 Te 11.727016 0.000000 18 O 1.243496 12.048532 0.000000 19 Te 13.198102 4.688499 13.862787 0.000000 20 O 1.390585 12.486844 2.300428 13.767114 0.000000 21 Cd 10.666824 5.525437 11.445528 2.963608 11.169614 22 H 2.669939 10.285272 2.562023 11.963984 4.036792 23 Cd 8.807000 2.961546 9.195521 5.519131 9.569557 24 H 2.747016 11.349455 3.989411 11.934538 2.408772 25 H 4.692069 10.069730 5.817698 9.905917 4.814188 26 Te 12.782697 8.743426 12.657577 10.092399 14.066608 27 Te 11.496630 5.408815 11.334957 8.750348 12.682982 28 H 4.649490 8.772438 4.947902 9.890867 5.806851 29 Te 14.519544 8.746536 15.145119 5.407236 15.261611 30 Te 14.354526 10.087793 14.656141 8.743201 15.395944 31 H 1.962918 13.191290 2.388221 14.649545 0.983683 32 Cd 8.579227 5.574687 8.485364 8.469522 9.772723 33 Cd 10.196805 8.769850 10.144218 9.807243 11.465856 34 Cd 11.676439 9.794186 12.015937 8.748649 12.694246 35 Cd 11.870460 8.461246 12.585741 5.575723 12.535602 36 Cd 10.915777 2.880014 10.952344 7.084742 11.897875 37 Cd 13.744714 7.083911 14.471494 2.880911 14.335162 38 Te 8.130415 4.558760 8.133772 8.247166 9.082410 39 Te 12.043735 8.246750 12.935922 4.555047 12.445157 40 Cd 13.392487 9.912961 13.459276 9.914010 14.589274 41 Te 11.568376 11.029873 11.622228 11.026244 12.752760 21 22 23 24 25 21 Cd 0.000000 22 H 9.620243 0.000000 23 Cd 4.632353 7.458277 0.000000 24 H 9.187559 4.318218 8.424529 0.000000 25 H 7.027197 4.993711 7.254003 2.504421 0.000000 26 Te 9.858939 10.180510 8.483413 13.337558 12.056213 27 Te 8.831854 9.218050 5.582871 12.174521 11.270786 28 H 7.544632 2.502408 6.021817 5.000251 4.332106 29 Te 5.579132 12.849818 8.816911 13.315215 10.944765 30 Te 8.494506 12.124797 9.851274 13.926721 11.910523 31 H 12.094944 4.594340 10.305623 3.355231 5.791790 32 Cd 7.570063 6.304796 4.132018 9.261805 8.484729 33 Cd 8.708806 7.614157 7.530001 10.703274 9.472067 34 Cd 7.517868 9.535710 8.693216 11.252460 9.321067 35 Cd 4.124732 10.410564 7.547777 10.514082 8.100329 36 Cd 7.308433 9.098115 3.458229 11.207128 10.287665 37 Cd 3.455184 12.403653 7.298106 12.306708 9.975314 38 Te 7.417558 6.560730 2.884279 8.660664 8.209746 39 Te 2.880514 11.110235 7.413397 10.218618 7.776772 40 Cd 9.489829 10.905134 9.481818 13.519604 11.884224 41 Te 9.786333 9.152209 9.784376 11.796588 10.342705 26 27 28 29 30 26 Te 0.000000 27 Te 4.675347 0.000000 28 H 8.408712 7.917474 0.000000 29 Te 8.743911 10.086069 10.364126 0.000000 30 Te 5.409969 8.740830 9.746842 4.676479 0.000000 31 H 14.729829 13.258040 6.590705 16.212790 16.254778 32 Cd 5.463001 2.962971 5.020040 9.805078 8.763894 33 Cd 2.968595 5.493051 5.749394 8.457069 5.576659 34 Cd 5.579921 8.462923 7.174884 5.459415 2.968829 35 Cd 8.757776 9.801254 7.966473 2.971723 5.478369 36 Cd 7.069146 2.875757 7.853437 9.917229 9.913855 37 Cd 9.917052 9.920063 10.068060 2.873292 7.070126 38 Te 8.212616 4.547203 5.859313 11.053816 11.046081 39 Te 11.048623 11.061945 8.904503 4.538493 8.222322 40 Cd 2.879105 7.071130 8.796213 7.069155 2.876878 41 Te 4.546826 8.224164 7.208819 8.206258 4.543784 31 32 33 34 35 31 H 0.000000 32 Cd 10.382109 0.000000 33 Cd 12.158166 4.537255 0.000000 34 Cd 13.552087 7.500357 4.122807 0.000000 35 Cd 13.501968 8.655198 7.485215 4.509022 0.000000 36 Cd 12.501966 3.462654 7.251281 9.443882 9.447976 37 Cd 15.282225 9.456097 9.446617 7.223097 3.468120 38 Te 9.624502 2.897248 7.341641 9.760818 9.768922 39 Te 13.418199 9.788273 9.765727 7.324725 2.899688 40 Cd 15.349671 7.235544 3.463202 3.469064 7.233875 41 Te 13.484697 7.334835 2.887926 2.898432 7.314851 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.934764 0.000000 38 Te 2.976866 9.941542 0.000000 39 Te 9.945324 2.967706 10.077202 0.000000 40 Cd 8.920723 8.919912 9.913715 9.917031 0.000000 41 Te 9.911520 9.899697 10.024364 10.018845 2.968162 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.525605 -0.037195 2.021227 2 6 0 -4.913117 0.673976 5.767121 3 52 0 0.722634 0.082858 -1.704187 4 6 0 -5.455295 -0.252158 6.692736 5 48 0 -0.296564 -2.412395 -2.779008 6 6 0 -4.757070 -1.445948 6.994738 7 48 0 -0.539459 2.489556 -2.725397 8 6 0 -3.524938 -1.705269 6.382187 9 48 0 3.610621 0.223412 -1.418676 10 6 0 -2.980311 -0.785988 5.443290 11 52 0 -1.847777 -2.707177 1.615409 12 6 0 -3.694119 0.403080 5.133540 13 52 0 -2.126497 2.435135 1.753884 14 16 0 -1.373898 -1.144755 4.706985 15 52 0 2.215818 0.068982 3.143040 16 6 0 -6.769966 0.058720 7.309148 17 52 0 -3.067760 -2.794795 -3.446038 18 8 0 -7.448387 1.077298 7.088863 19 52 0 0.896736 -4.959604 -2.189694 20 8 0 -7.202274 -0.928663 8.187733 21 48 0 0.286286 -4.374891 0.650806 22 1 0 -5.465600 1.582599 5.547049 23 48 0 -3.627545 -2.231592 -0.592935 24 1 0 -5.193974 -2.159736 7.684373 25 1 0 -2.970999 -2.607830 6.621492 26 52 0 0.366003 5.117266 -2.012139 27 52 0 -3.339192 2.606578 -3.363748 28 1 0 -3.288768 1.103445 4.409568 29 52 0 5.187282 -2.049607 -0.653033 30 52 0 4.946182 2.620067 -0.579057 31 1 0 -8.073000 -0.684758 8.575004 32 48 0 -3.787625 1.896718 -0.522233 33 48 0 -0.184544 4.320000 0.793894 34 48 0 3.299170 2.402021 1.881381 35 48 0 3.526138 -2.100727 1.810526 36 48 0 -4.179968 -0.142616 -3.293001 37 48 0 3.374786 -4.266004 -0.894382 38 52 0 -5.718861 -0.251263 -0.747075 39 52 0 2.803492 -4.905620 1.946708 40 48 0 2.904126 4.640137 -0.739533 41 52 0 2.259589 5.096922 2.121570 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0102578 0.0098611 0.0079796 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3916.7707229841 Hartrees. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15859 LenP2D= 42213. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7627 S= 0.5063 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) = -1160.84939354 A.U. after 15 cycles Convg = 0.5470D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7623 S= 0.5062 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7623, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15859 LenP2D= 42213. 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 -0.000132638 -0.000579157 -0.001182941 2 6 0.001878436 -0.000327191 0.000088768 3 52 0.000186368 0.000321990 0.000904053 4 6 -0.000084673 0.000091166 0.001682117 5 48 -0.000062854 -0.000082306 0.000006457 6 6 0.000629726 0.001181018 0.001091750 7 48 0.000049868 -0.000097194 -0.000059404 8 6 -0.000580553 -0.000238123 -0.000483349 9 48 0.000063279 0.000020945 -0.000095856 10 6 -0.000340923 -0.000503736 0.000162248 11 52 0.000117667 0.000151376 0.000149266 12 6 -0.000326608 0.000193280 -0.001458081 13 52 -0.000089742 0.000208258 0.000185172 14 16 0.000336713 0.000429360 0.000004670 15 52 -0.000146743 -0.000083920 0.000182642 16 6 0.000217489 -0.000400413 -0.000205358 17 52 0.000041184 -0.000036237 0.000195633 18 8 -0.000337238 0.000222769 -0.000253605 19 52 0.000035890 0.000260687 0.000091942 20 8 -0.000541126 0.000152990 0.000260872 21 48 -0.000048811 -0.000116867 -0.000175927 22 1 0.000018141 -0.000078236 -0.000049926 23 48 -0.000090696 0.000204195 -0.000229207 24 1 -0.001101628 -0.000707053 -0.000546374 25 1 0.000564574 0.000365443 0.000357856 26 52 0.000135169 0.000089615 0.000067460 27 52 -0.000087625 -0.000050728 0.000167119 28 1 -0.000502678 -0.000261700 -0.000328432 29 52 -0.000209510 0.000125014 0.000128828 30 52 0.000102209 -0.000031721 0.000198348 31 1 0.000170409 0.000023411 -0.000052487 32 48 0.000252133 -0.000122048 -0.000279086 33 48 -0.000183290 -0.000152130 -0.000044321 34 48 -0.000226271 0.000232492 -0.000227931 35 48 0.000140450 -0.000063715 -0.000124073 36 48 0.000074319 0.000118545 0.000197960 37 48 0.000112285 0.000076611 0.000567402 38 52 0.000020644 -0.000097473 -0.000209351 39 52 0.000033859 -0.000316442 -0.000601672 40 48 -0.000100779 0.000044620 0.000268030 41 52 0.000013575 -0.000167394 -0.000351212 ------------------------------------------------------------------- Cartesian Forces: Max 0.001878436 RMS 0.000422631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001807813 RMS 0.000213730 Search for a local minimum. Step number 30 out of a maximum of 100 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 24 25 26 27 28 29 30 DE= -9.58D-04 DEPred=-1.10D-03 R= 8.69D-01 SS= 1.41D+00 RLast= 2.89D-01 DXNew= 8.9191D-01 8.6788D-01 Trust test= 8.69D-01 RLast= 2.89D-01 DXMaxT set to 8.68D-01 ITU= 1 0 -1 0 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00201 0.00241 0.00285 0.00352 0.00639 Eigenvalues --- 0.00886 0.00992 0.01048 0.01205 0.01302 Eigenvalues --- 0.01341 0.01384 0.01460 0.01679 0.01794 Eigenvalues --- 0.02043 0.02075 0.02188 0.02248 0.02274 Eigenvalues --- 0.02490 0.02532 0.02539 0.02651 0.02707 Eigenvalues --- 0.02779 0.02961 0.03130 0.03209 0.03366 Eigenvalues --- 0.03406 0.03767 0.04683 0.05008 0.05136 Eigenvalues --- 0.05478 0.05583 0.05630 0.05760 0.05882 Eigenvalues --- 0.06235 0.06287 0.06317 0.06488 0.06621 Eigenvalues --- 0.06732 0.06781 0.06851 0.06891 0.07063 Eigenvalues --- 0.07093 0.07175 0.07219 0.07345 0.07436 Eigenvalues --- 0.07477 0.07653 0.07717 0.07769 0.07816 Eigenvalues --- 0.07903 0.08121 0.08152 0.08188 0.08230 Eigenvalues --- 0.08366 0.08426 0.08517 0.08809 0.08998 Eigenvalues --- 0.09042 0.09406 0.09851 0.09980 0.10497 Eigenvalues --- 0.10903 0.11530 0.11630 0.11785 0.12237 Eigenvalues --- 0.12873 0.14375 0.14535 0.15133 0.15445 Eigenvalues --- 0.15689 0.15748 0.15807 0.16027 0.16078 Eigenvalues --- 0.16212 0.17437 0.18531 0.20598 0.21065 Eigenvalues --- 0.21989 0.22847 0.23695 0.24408 0.25026 Eigenvalues --- 0.25444 0.25668 0.27592 0.27732 0.28473 Eigenvalues --- 0.28672 0.30037 0.33748 0.36625 0.37189 Eigenvalues --- 0.37239 0.37354 0.39588 0.44361 0.54566 Eigenvalues --- 0.60742 0.84767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-6.68737232D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.29918 0.39429 0.45266 -0.02083 -0.12529 Iteration 1 RMS(Cart)= 0.01725489 RMS(Int)= 0.00020262 Iteration 2 RMS(Cart)= 0.00024441 RMS(Int)= 0.00014785 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014785 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 7.42814 0.00064 -0.02120 0.04234 0.02113 7.44927 R2 5.68228 0.00024 -0.00295 0.00533 0.00240 5.68468 R3 5.58884 0.00025 -0.00062 0.00115 0.00056 5.58941 R4 5.71922 -0.00031 -0.00080 0.00188 0.00108 5.72030 R5 5.60110 0.00021 -0.00363 0.00553 0.00191 5.60301 R6 2.67811 -0.00181 -0.00324 -0.00314 -0.00645 2.67167 R7 2.64613 -0.00115 -0.00112 -0.00083 -0.00208 2.64405 R8 2.05213 -0.00007 0.00026 0.00014 0.00040 2.05253 R9 5.48356 -0.00008 0.00425 -0.00587 -0.00162 5.48194 R10 5.48605 -0.00016 0.00307 -0.00511 -0.00203 5.48402 R11 5.49054 -0.00010 0.00511 -0.00814 -0.00301 5.48753 R12 2.67505 -0.00060 -0.00155 -0.00166 -0.00315 2.67190 R13 2.80608 0.00020 0.00037 -0.00008 0.00030 2.80638 R14 5.43462 0.00001 0.00003 0.00097 0.00100 5.43562 R15 5.43096 -0.00008 -0.00011 0.00094 0.00082 5.43178 R16 2.64603 -0.00048 -0.00026 0.00040 0.00026 2.64629 R17 2.04926 0.00000 0.00017 0.00016 0.00032 2.04959 R18 5.42238 0.00002 0.00018 0.00087 0.00106 5.42344 R19 5.43101 -0.00004 -0.00023 0.00101 0.00078 5.43179 R20 2.68795 -0.00044 -0.00115 0.00064 -0.00045 2.68750 R21 2.05166 0.00000 0.00024 -0.00011 0.00013 2.05179 R22 5.42410 -0.00006 -0.00041 0.00117 0.00076 5.42486 R23 5.42211 0.00004 -0.00002 0.00101 0.00098 5.42309 R24 2.68537 0.00007 -0.00029 0.00004 -0.00031 2.68506 R25 3.40750 -0.00039 -0.00075 -0.00111 -0.00186 3.40564 R26 5.43307 0.00006 0.00084 -0.00025 0.00058 5.43365 R27 5.43458 0.00004 0.00097 -0.00129 -0.00032 5.43426 R28 2.05186 -0.00007 0.00011 -0.00001 0.00011 2.05197 R29 5.42122 0.00004 0.00060 0.00051 0.00111 5.42233 R30 5.42634 0.00005 0.00035 0.00097 0.00130 5.42764 R31 5.41416 0.00006 0.00022 0.00032 0.00057 5.41472 R32 5.41141 0.00011 0.00076 0.00098 0.00175 5.41316 R33 2.34987 0.00040 -0.00001 0.00039 0.00038 2.35025 R34 2.62782 -0.00044 -0.00061 -0.00045 -0.00106 2.62677 R35 5.59651 0.00029 -0.00467 0.00788 0.00321 5.59972 R36 5.44244 -0.00005 0.00129 -0.00295 -0.00165 5.44079 R37 5.60041 0.00050 -0.00136 0.00171 0.00035 5.60076 R38 5.44413 0.00001 0.00108 -0.00228 -0.00121 5.44292 R39 1.85889 0.00006 0.00049 0.00068 0.00117 1.86006 R40 5.44338 0.00014 0.00051 0.00015 0.00067 5.44406 R41 7.80838 -0.00011 -0.00284 0.00438 0.00154 7.80992 R42 5.45050 -0.00006 -0.00063 0.00237 0.00173 5.45223 R43 5.60983 0.00026 -0.00219 0.00425 0.00206 5.61189 R44 5.44072 -0.00002 0.00048 -0.00192 -0.00146 5.43926 R45 5.59920 0.00028 -0.00309 0.00645 0.00336 5.60256 R46 5.43439 -0.00002 0.00034 -0.00161 -0.00127 5.43312 R47 5.61574 0.00044 -0.00044 -0.00005 -0.00048 5.61526 R48 5.42973 0.00002 0.00107 -0.00224 -0.00118 5.42855 R49 5.61027 0.00033 -0.00316 0.00498 0.00182 5.61210 R50 5.43651 -0.00004 0.00120 -0.00288 -0.00169 5.43482 R51 5.47501 0.00002 -0.00050 0.00271 0.00219 5.47720 R52 7.79098 -0.00004 -0.00549 0.01009 0.00459 7.79556 R53 5.45739 0.00002 0.00059 0.00012 0.00072 5.45811 R54 5.47724 -0.00007 -0.00055 0.00220 0.00164 5.47889 R55 5.47962 0.00013 -0.00045 0.00250 0.00205 5.48166 A1 1.60965 -0.00008 0.00260 -0.00714 -0.00454 1.60511 A2 1.63152 -0.00005 0.00231 -0.00527 -0.00297 1.62855 A3 2.79706 -0.00010 0.00071 -0.00208 -0.00143 2.79564 A4 1.63474 -0.00003 0.00088 -0.00195 -0.00106 1.63368 A5 2.08526 -0.00004 0.00062 -0.00191 -0.00134 2.08392 A6 1.23616 -0.00001 -0.00020 0.00140 0.00120 1.23735 A7 2.08241 0.00005 -0.00057 0.00233 0.00173 2.08414 A8 1.80742 0.00012 -0.00090 0.00269 0.00175 1.80917 A9 2.10009 0.00002 -0.00108 0.00227 0.00117 2.10126 A10 1.50723 0.00005 -0.00432 0.00965 0.00535 1.51258 A11 2.09687 0.00013 -0.00038 0.00069 0.00121 2.09808 A12 2.07661 -0.00011 -0.00170 -0.00072 -0.00111 2.07549 A13 2.10956 -0.00001 -0.00152 0.00024 0.00003 2.10959 A14 1.78570 -0.00001 -0.00041 0.00259 0.00218 1.78787 A15 1.79328 -0.00004 0.00022 0.00082 0.00105 1.79433 A16 1.79670 -0.00006 0.00042 0.00101 0.00143 1.79813 A17 2.01516 0.00003 -0.00039 -0.00038 -0.00081 2.01435 A18 2.01210 0.00006 0.00039 -0.00124 -0.00091 2.01119 A19 2.01151 -0.00001 -0.00004 -0.00151 -0.00160 2.00992 A20 2.09642 0.00016 0.00013 0.00003 0.00005 2.09647 A21 2.06351 -0.00026 -0.00071 0.00056 -0.00014 2.06338 A22 2.12315 0.00010 0.00072 -0.00056 0.00019 2.12333 A23 2.13969 0.00004 -0.00068 0.00097 0.00030 2.13998 A24 2.14166 0.00002 -0.00089 0.00070 -0.00019 2.14147 A25 1.90690 -0.00005 0.00169 -0.00239 -0.00073 1.90617 A26 2.09080 0.00014 0.00033 0.00083 0.00112 2.09193 A27 2.08523 -0.00012 0.00032 -0.00151 -0.00139 2.08384 A28 2.10695 -0.00001 -0.00050 0.00105 0.00034 2.10729 A29 2.13478 0.00004 -0.00082 0.00136 0.00053 2.13531 A30 2.13578 -0.00002 -0.00060 0.00089 0.00028 2.13606 A31 1.90216 -0.00001 0.00125 -0.00246 -0.00122 1.90094 A32 2.10134 -0.00029 -0.00144 -0.00087 -0.00126 2.10008 A33 2.10192 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2.30549 -0.00011 -0.00155 0.00362 0.00207 2.30756 D165 -2.31687 0.00012 0.00061 -0.00222 -0.00162 -2.31850 D166 0.02170 -0.00001 -0.00062 0.00104 0.00041 0.02211 D167 -0.49993 0.00003 0.00055 -0.00107 -0.00051 -0.50044 D168 1.48989 -0.00003 0.00083 -0.00172 -0.00091 1.48898 D169 2.28836 0.00002 0.00171 -0.00276 -0.00103 2.28733 D170 -2.34415 0.00003 -0.00140 0.00188 0.00048 -2.34367 D171 -0.35433 -0.00003 -0.00112 0.00123 0.00009 -0.35425 D172 0.44414 0.00002 -0.00024 0.00019 -0.00004 0.44410 D173 0.34796 -0.00016 -0.00371 0.00306 -0.00065 0.34731 D174 1.76707 -0.00007 -0.00368 0.00289 -0.00078 1.76629 D175 0.48768 0.00001 -0.00183 0.00400 0.00218 0.48985 D176 -1.51090 -0.00001 -0.00052 0.00080 0.00030 -1.51060 D177 -2.30190 -0.00004 -0.00101 0.00105 0.00002 -2.30188 D178 2.33808 0.00003 0.00052 0.00033 0.00085 2.33893 D179 0.33951 0.00001 0.00183 -0.00287 -0.00103 0.33848 D180 -0.45149 -0.00002 0.00134 -0.00263 -0.00131 -0.45280 D181 -0.34949 0.00014 0.00118 0.00278 0.00394 -0.34555 D182 -1.76135 0.00005 0.00162 0.00201 0.00363 -1.75772 D183 -0.49730 -0.00001 0.00088 -0.00276 -0.00192 -0.49922 D184 2.30543 0.00000 0.00295 -0.00461 -0.00166 2.30377 D185 -2.34822 0.00010 -0.00058 -0.00067 -0.00133 -2.34955 D186 0.45451 0.00010 0.00148 -0.00253 -0.00107 0.45344 D187 0.34397 -0.00029 -0.00867 0.01478 0.00613 0.35010 D188 1.75878 -0.00014 -0.00913 0.01576 0.00664 1.76543 D189 0.49410 0.00000 -0.00286 0.00647 0.00365 0.49775 D190 -1.50369 0.00002 -0.00061 0.00094 0.00034 -1.50335 D191 -2.29772 -0.00004 -0.00174 0.00241 0.00064 -2.29708 D192 2.34426 0.00000 -0.00099 0.00353 0.00259 2.34684 D193 0.34646 0.00003 0.00126 -0.00200 -0.00072 0.34574 D194 -0.44756 -0.00003 0.00013 -0.00053 -0.00042 -0.44798 D195 -0.35129 0.00016 0.00361 -0.00194 0.00166 -0.34963 D196 -1.76176 0.00008 0.00353 -0.00222 0.00128 -1.76048 D197 -0.01461 0.00001 0.00134 -0.00351 -0.00218 -0.01679 D198 2.33095 -0.00014 -0.00158 0.00423 0.00265 2.33360 D199 -2.33787 0.00015 0.00274 -0.00693 -0.00420 -2.34207 D200 0.00769 0.00000 -0.00018 0.00081 0.00062 0.00831 D201 1.13150 0.00040 0.00427 -0.00081 0.00344 1.13494 D202 -1.68193 0.00040 0.00247 -0.00106 0.00144 -1.68050 Item Value Threshold Converged? Maximum Force 0.001808 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.112830 0.001800 NO RMS Displacement 0.017236 0.001200 NO Predicted change in Energy=-1.937370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.276397 -0.731754 2.154694 2 6 0 0.308037 0.923595 -3.418250 3 52 0 0.638111 0.291947 5.944212 4 6 0 1.113155 0.452857 -4.480784 5 48 0 3.515137 0.465863 6.272538 6 6 0 1.864179 -0.735482 -4.329268 7 48 0 -0.784331 2.818480 6.066660 8 6 0 1.804251 -1.449472 -3.126093 9 48 0 -0.636386 -1.911379 7.341889 10 6 0 0.990902 -0.985668 -2.055626 11 52 0 3.259423 -0.746541 1.766595 12 6 0 0.245862 0.213782 -2.214097 13 52 0 -1.265133 1.697373 1.468017 14 16 0 0.919068 -1.955500 -0.538347 15 52 0 -1.123184 -3.269709 2.780063 16 6 0 1.137212 1.234479 -5.743292 17 52 0 5.060054 2.672260 5.263202 18 8 0 0.509982 2.287510 -5.954230 19 52 0 5.198510 -1.855581 6.470492 20 8 0 1.952597 0.666330 -6.715158 21 48 0 4.195205 -2.577274 3.776684 22 1 0 -0.252883 1.844001 -3.552227 23 48 0 4.053052 1.892729 2.587554 24 1 0 2.468966 -1.092066 -5.155966 25 1 0 2.372046 -2.366321 -3.000080 26 52 0 -3.648672 2.973847 5.976710 27 52 0 0.314638 5.256690 5.013355 28 1 0 -0.375114 0.575740 -1.400186 29 52 0 0.612868 -4.482337 7.607441 30 52 0 -3.486294 -2.245051 7.389713 31 1 0 1.942131 1.211130 -7.534871 32 48 0 0.405590 3.828492 2.416873 33 48 0 -3.431550 1.602842 3.351403 34 48 0 -3.289333 -2.376518 4.429375 35 48 0 0.658044 -4.528941 4.636683 36 48 0 3.067483 4.605267 4.499928 37 48 0 3.327684 -4.022313 6.788680 38 52 0 3.101417 4.397249 1.516985 39 52 0 3.401072 -5.324063 4.128698 40 48 0 -4.487287 0.247436 6.361697 41 52 0 -5.367907 -0.522931 3.623336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.813681 0.000000 3 Te 3.941985 9.389549 0.000000 4 C 6.792130 1.413785 10.437054 0.000000 5 Cd 5.374045 10.217944 2.900918 11.018331 0.000000 6 C 6.675540 2.450321 10.397271 1.413911 10.796629 7 Cd 5.388208 9.733827 2.902017 10.974753 4.905366 8 C 5.544021 2.820543 9.309288 2.435499 9.743198 9 Cd 5.397377 11.167345 2.903875 12.183025 4.902034 10 C 4.278059 2.443017 8.108895 2.822355 8.822529 11 Te 3.008202 6.195373 5.040061 6.713774 4.673204 12 C 4.470046 1.399173 8.168107 2.438692 9.098059 13 Te 2.957786 5.191263 5.062991 6.526355 6.888470 14 S 3.027053 4.117815 6.866842 4.623923 7.680542 15 Te 2.964983 7.619139 5.079310 8.460414 6.904049 16 C 8.184452 2.487971 11.736065 1.485072 12.272957 17 Te 6.643305 10.050229 5.067864 10.744720 2.876406 18 O 8.655932 2.886562 12.065306 2.429159 12.721761 19 Te 6.642010 11.376633 5.068144 11.914254 2.874375 20 O 9.134471 3.693287 12.732937 2.396386 13.082889 21 Cd 4.625348 8.895687 5.058016 9.320220 3.994053 22 H 6.283598 1.086153 9.663596 2.159528 10.612410 23 Cd 4.619351 7.143812 5.048909 7.789585 3.988033 24 H 7.640873 3.428143 11.334967 2.163535 11.581551 25 H 5.799591 3.906219 9.490695 3.424186 9.762652 26 Te 6.614035 10.398286 5.056694 11.763910 7.595897 27 Te 6.635877 9.479859 5.061601 10.670197 5.897522 28 H 3.843329 2.158769 7.419389 3.423468 8.603303 29 Te 6.626653 12.283440 5.055765 13.066430 5.889807 30 Te 6.622185 11.884837 5.053370 13.013160 7.590598 31 H 10.021833 4.438413 13.573174 3.254171 13.916692 32 Cd 4.569603 6.518942 5.000333 7.711889 5.986878 33 Cd 4.542172 7.763639 5.000325 9.127977 7.621169 34 Cd 4.538045 9.242134 4.984000 10.333354 7.601131 35 Cd 4.552423 9.733171 4.995097 10.399694 5.982230 36 Cd 6.463287 9.157882 5.156795 10.085390 4.525174 37 Cd 6.450732 11.737193 5.153617 12.326073 4.521644 38 Te 5.890169 6.650248 6.520869 7.448802 6.184032 39 Te 5.894878 10.274071 6.516872 10.617465 6.175136 40 Cd 6.430425 10.913280 5.142565 12.205185 8.005901 41 Te 5.835982 9.159296 6.490203 10.422719 9.322256 6 7 8 9 10 6 C 0.000000 7 Cd 11.301354 0.000000 8 C 1.400359 10.460539 0.000000 9 Cd 11.993809 4.900986 10.758657 0.000000 10 C 2.448398 9.143005 1.422164 9.582186 0.000000 11 Te 6.253509 6.895788 5.152672 6.900585 4.451151 12 C 2.827367 8.741664 2.454939 9.829117 1.420872 13 Te 7.022813 4.757685 6.358428 6.922484 4.970359 14 S 4.093015 8.325778 2.781374 8.032402 1.802186 15 Te 8.117218 6.926946 6.838553 4.784588 5.750660 16 C 2.531539 12.069647 3.807659 13.574389 4.306894 17 Te 10.669668 5.901167 9.897939 7.601323 9.138034 18 O 3.689557 12.102024 4.861947 13.990411 5.113129 19 Te 11.358134 7.602915 10.187265 5.899869 9.547534 20 O 2.768640 13.247544 4.168935 14.524048 5.036387 21 Cd 8.633212 7.691159 7.391680 6.041388 6.842267 22 H 3.426293 9.682719 3.906451 11.529602 3.434217 23 Cd 7.716288 6.030048 6.990935 7.685425 6.262672 24 H 1.084596 12.321675 2.165634 12.903909 3.436292 25 H 2.164325 10.911034 1.085763 10.780258 2.169275 26 Te 12.262294 2.869961 11.496136 5.899409 10.085724 27 Te 11.206775 2.874379 10.650923 7.596561 9.454885 28 H 3.913217 7.807121 3.439458 9.092738 2.175683 29 Te 12.573374 7.591318 11.217237 2.870711 10.283213 30 Te 12.970771 5.889857 11.798517 2.869774 10.528332 31 H 3.751168 13.964915 5.151227 15.418067 5.979371 32 Cd 8.274525 3.969507 7.780593 7.634632 6.597118 33 Cd 9.617964 3.982231 8.870637 6.007219 7.449459 34 Cd 10.293956 5.995310 9.159100 3.967016 7.893676 35 Cd 9.809861 7.622984 8.429567 3.980618 7.579748 36 Cd 10.388756 4.525896 9.818952 8.016362 8.862620 37 Cd 11.685627 8.014139 10.355823 4.525033 9.638647 38 Te 7.877460 6.187981 7.577926 9.364800 6.796589 39 Te 9.744451 9.358115 8.378203 6.186443 7.929468 40 Cd 12.474133 4.517654 11.510043 4.522245 10.118420 41 Te 10.751379 6.176085 9.892073 6.175979 8.538102 11 12 13 14 15 11 Te 0.000000 12 C 5.084258 0.000000 13 Te 5.151065 4.247601 0.000000 14 S 3.500228 2.822611 4.705286 0.000000 15 Te 5.157590 6.241044 5.139408 4.112150 0.000000 16 C 8.051498 3.780416 7.615019 6.108602 9.901751 17 Te 5.211212 9.226622 7.440552 8.498346 8.927788 18 O 8.739338 4.284705 7.654348 6.892190 10.480352 19 Te 5.207368 10.209460 8.912178 8.212638 7.455390 20 O 8.697364 4.835007 8.853316 6.789343 10.729029 21 Cd 2.875366 7.699140 7.308751 5.453363 5.455087 22 H 6.880194 2.167246 5.123378 4.989305 8.185680 23 Cd 2.875686 6.353693 5.438255 5.865320 7.313087 24 H 6.976106 3.911780 8.099483 4.946728 8.979211 25 H 5.111978 3.434437 7.050289 2.887915 6.814895 26 Te 8.904389 9.480226 5.257276 9.359951 7.455108 27 Te 7.433169 8.813155 5.266292 9.121536 8.930532 28 H 4.998679 1.085853 3.205742 2.970666 5.729011 29 Te 7.421314 10.892697 8.911130 8.534197 5.271425 30 Te 8.908967 10.592829 7.452701 9.074425 5.280444 31 H 9.596093 5.672977 9.569482 7.747617 11.656412 32 Cd 5.431220 5.876863 2.869374 6.515485 7.270041 33 Cd 7.266384 6.813784 2.872184 6.835191 5.421876 34 Cd 7.254890 7.958831 5.428040 6.524275 2.865349 35 Cd 5.413975 8.342452 7.246105 5.785470 2.864520 36 Cd 6.012471 8.504400 6.034889 8.546553 9.084870 37 Cd 5.996389 10.415955 9.061910 7.984889 6.037022 38 Te 5.152267 6.290991 5.134052 7.024562 8.844482 39 Te 5.152990 8.991893 8.840434 6.268083 5.148600 40 Cd 9.061703 9.795309 6.035950 9.038374 6.042814 41 Te 8.827701 8.132206 5.138862 7.674497 5.125775 16 17 18 19 20 16 C 0.000000 17 Te 11.772800 0.000000 18 O 1.243699 12.111233 0.000000 19 Te 13.237037 4.688076 13.911190 0.000000 20 O 1.390025 12.536393 2.299647 13.811494 0.000000 21 Cd 10.700969 5.524065 11.486413 2.963792 11.208435 22 H 2.665455 10.325943 2.558961 11.994144 4.031772 23 Cd 8.850899 2.963243 9.255877 5.517165 9.615426 24 H 2.744327 11.377300 3.987026 11.966950 2.406174 25 H 4.692098 10.044626 5.818284 9.896540 4.814012 26 Te 12.778441 8.743109 12.653568 10.091572 14.063512 27 Te 11.513482 5.409314 11.364070 8.749849 12.700879 28 H 4.645820 8.850830 4.944984 9.946064 5.803049 29 Te 14.532687 8.744208 15.157847 5.405609 15.278759 30 Te 14.351299 10.086727 14.648384 8.741995 15.394969 31 H 1.964229 13.253189 2.389157 14.702344 0.984300 32 Cd 8.593746 5.576961 8.512396 8.468329 9.787057 33 Cd 10.184437 8.769605 10.129129 9.806495 11.454334 34 Cd 11.666909 9.792737 12.000301 8.745342 12.686110 35 Cd 11.882361 8.463304 12.595768 5.579027 12.551136 36 Cd 10.954987 2.879139 11.009188 7.082863 11.938859 37 Cd 13.765259 7.081348 14.496036 2.880271 14.360636 38 Te 8.159218 4.565741 8.184472 8.248207 9.110858 39 Te 12.066306 8.245029 12.959934 4.554684 12.472855 40 Cd 13.384319 9.911518 13.446808 9.912072 14.582583 41 Te 11.538578 11.029087 11.583519 11.024129 12.723544 21 22 23 24 25 21 Cd 0.000000 22 H 9.646041 0.000000 23 Cd 4.627652 7.499358 0.000000 24 H 9.218351 4.312880 8.448694 0.000000 25 H 7.020894 4.992187 7.224053 2.506185 0.000000 26 Te 9.858066 10.178830 8.483617 13.337677 12.056086 27 Te 8.829448 9.237841 5.583591 12.180432 11.249816 28 H 7.591396 2.500942 6.102884 4.997625 4.331544 29 Te 5.580063 12.857304 8.813376 13.335801 10.958638 30 Te 8.495280 12.120287 9.850061 13.935156 11.928230 31 H 12.140001 4.591304 10.362628 3.352828 5.792004 32 Cd 7.565983 6.324709 4.132831 9.263763 8.460853 33 Cd 8.707562 7.604090 7.529062 10.698316 9.475090 34 Cd 7.515625 9.525691 8.690765 11.255514 9.340671 35 Cd 4.130389 10.416450 7.547374 10.535062 8.120030 36 Cd 7.306417 9.137102 3.462136 11.227383 10.263372 37 Cd 3.451499 12.416459 7.291319 12.328759 9.973734 38 Te 7.412596 6.592975 2.885195 8.663767 8.165889 39 Te 2.880870 11.123361 7.408259 10.246151 7.786310 40 Cd 9.489306 10.897939 9.480957 13.521845 11.896430 41 Te 9.782481 9.124392 9.780732 11.782047 10.352516 26 27 28 29 30 26 Te 0.000000 27 Te 4.674104 0.000000 28 H 8.419364 7.969978 0.000000 29 Te 8.741550 10.083000 10.377745 0.000000 30 Te 5.409237 8.739009 9.741593 4.675039 0.000000 31 H 14.728445 13.284324 6.588453 16.231824 16.252883 32 Cd 5.462591 2.964750 5.075414 9.800757 8.761496 33 Cd 2.969686 5.490593 5.742328 8.455802 5.578282 34 Cd 5.581199 8.461413 7.154878 5.455433 2.969794 35 Cd 8.754160 9.798897 7.973015 2.971467 5.474566 36 Cd 7.067472 2.875086 7.930946 9.912937 9.911090 37 Cd 9.913379 9.916155 10.095064 2.872667 7.067545 38 Te 8.214556 4.552953 5.932966 11.051407 11.045680 39 Te 11.043974 11.057171 8.923891 4.536985 8.218902 40 Cd 2.878335 7.068885 8.790027 7.066414 2.875985 41 Te 4.552098 8.223593 7.167344 8.204856 4.548820 31 32 33 34 35 31 H 0.000000 32 Cd 10.404266 0.000000 33 Cd 12.146640 4.533267 0.000000 34 Cd 13.541884 7.496984 4.125234 0.000000 35 Cd 13.518285 8.650894 7.481678 4.500854 0.000000 36 Cd 12.554799 3.468166 7.250593 9.442426 9.447638 37 Cd 15.312504 9.449151 9.441636 7.215253 3.466228 38 Te 9.665992 2.898408 7.338492 9.757440 9.766241 39 Te 13.449019 9.781233 9.760684 7.317100 2.900771 40 Cd 15.342123 7.233660 3.466061 3.471900 7.229376 41 Te 13.451736 7.329645 2.888310 2.899302 7.306646 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.929794 0.000000 38 Te 2.990380 9.936347 0.000000 39 Te 9.941866 2.962337 10.070490 0.000000 40 Cd 8.918040 8.915539 9.913658 9.912320 0.000000 41 Te 9.910733 9.893350 10.018699 10.010058 2.977848 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.531148 -0.034742 2.031656 2 6 0 -4.921895 0.679221 5.774715 3 52 0 0.725027 0.080171 -1.703055 4 6 0 -5.467880 -0.248024 6.691722 5 48 0 -0.264069 -2.428522 -2.772389 6 6 0 -4.776084 -1.445304 6.986822 7 48 0 -0.557538 2.467951 -2.739992 8 6 0 -3.545006 -1.708481 6.373478 9 48 0 3.609738 0.252880 -1.418273 10 6 0 -2.986407 -0.776910 5.455495 11 52 0 -1.824722 -2.719673 1.622885 12 6 0 -3.692537 0.419895 5.158992 13 52 0 -2.156350 2.419354 1.740746 14 16 0 -1.383923 -1.142674 4.716486 15 52 0 2.209449 0.105312 3.154439 16 6 0 -6.769534 0.077256 7.328377 17 52 0 -3.029574 -2.843820 -3.445611 18 8 0 -7.439884 1.104028 7.120637 19 52 0 0.953240 -4.961397 -2.168458 20 8 0 -7.195865 -0.902266 8.217730 21 48 0 0.327191 -4.370196 0.667491 22 1 0 -5.474677 1.587938 5.554727 23 48 0 -3.601210 -2.274766 -0.594257 24 1 0 -5.200173 -2.143062 7.700706 25 1 0 -3.001865 -2.621788 6.596522 26 52 0 0.318269 5.109334 -2.038040 27 52 0 -3.357254 2.555220 -3.384993 28 1 0 -3.273773 1.134592 4.456907 29 52 0 5.207781 -1.999895 -0.635815 30 52 0 4.920084 2.666000 -0.584335 31 1 0 -8.059112 -0.651240 8.618524 32 48 0 -3.803472 1.852749 -0.539442 33 48 0 -0.232462 4.318746 0.770998 34 48 0 3.270008 2.439192 1.874422 35 48 0 3.544223 -2.053037 1.825762 36 48 0 -4.167067 -0.202423 -3.309323 37 48 0 3.416695 -4.234081 -0.865246 38 52 0 -5.714018 -0.316377 -0.752698 39 52 0 2.847372 -4.865033 1.972572 40 48 0 2.858215 4.663321 -0.759543 41 52 0 2.198339 5.123049 2.107649 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0102466 0.0098526 0.0079867 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3915.4909105678 Hartrees. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15848 LenP2D= 42192. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7623 S= 0.5062 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) = -1160.84947269 A.U. after 14 cycles Convg = 0.5322D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7623 S= 0.5061 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7623, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15848 LenP2D= 42192. 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 -0.000099123 -0.000552036 -0.001205379 2 6 -0.000358504 0.000974045 0.000863043 3 52 0.000178973 0.000368621 0.000915002 4 6 0.000128353 0.000007266 -0.000426345 5 48 0.000039545 -0.000099660 0.000002198 6 6 -0.000381080 -0.001684470 -0.000131719 7 48 -0.000004176 -0.000023490 -0.000064773 8 6 -0.000354607 -0.000030230 -0.000758941 9 48 0.000022600 -0.000110104 -0.000069302 10 6 0.000806848 0.000254856 0.000444700 11 52 0.000073808 0.000098155 0.000160619 12 6 -0.000089950 0.000296079 0.000018932 13 52 -0.000128453 0.000216995 0.000267785 14 16 -0.000122800 0.000113312 0.000299064 15 52 -0.000014394 -0.000048315 0.000328862 16 6 0.000250020 0.000102458 -0.000481726 17 52 -0.000011028 -0.000064703 0.000111670 18 8 -0.000091823 0.000113891 0.000123587 19 52 0.000045156 0.000366300 0.000029862 20 8 0.000038485 0.000286585 -0.000257828 21 48 -0.000110069 -0.000093498 -0.000242858 22 1 -0.000306534 -0.000414969 -0.000029802 23 48 -0.000217526 0.000424781 -0.000284111 24 1 0.000544727 0.000314239 0.000393490 25 1 0.000043110 0.000114519 -0.000018771 26 52 0.000169019 0.000067962 0.000003072 27 52 -0.000082356 -0.000118698 0.000095156 28 1 0.000011492 -0.000024189 -0.000070164 29 52 -0.000336733 0.000149097 0.000121795 30 52 0.000131003 -0.000044995 0.000129117 31 1 -0.000042476 -0.000275622 0.000506092 32 48 0.000497525 -0.000106600 -0.000363551 33 48 -0.000212277 -0.000305466 -0.000069366 34 48 -0.000358351 0.000361460 -0.000311598 35 48 0.000148928 -0.000026708 -0.000230294 36 48 0.000028639 0.000014917 -0.000578604 37 48 0.000166520 0.000085867 0.000862865 38 52 -0.000052738 -0.000152637 0.000723477 39 52 0.000040943 -0.000454378 -0.000816438 40 48 -0.000255884 -0.000098014 -0.000289522 41 52 0.000265189 -0.000002625 0.000300703 ------------------------------------------------------------------- Cartesian Forces: Max 0.001684470 RMS 0.000363193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001008975 RMS 0.000189492 Search for a local minimum. Step number 31 out of a maximum of 100 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 24 25 26 27 28 29 30 31 DE= -7.92D-05 DEPred=-1.94D-04 R= 4.09D-01 Trust test= 4.09D-01 RLast= 1.41D-01 DXMaxT set to 8.68D-01 ITU= 0 1 0 -1 0 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00220 0.00280 0.00335 0.00361 0.00637 Eigenvalues --- 0.00955 0.00987 0.01202 0.01296 0.01315 Eigenvalues --- 0.01365 0.01438 0.01618 0.01764 0.01824 Eigenvalues --- 0.02044 0.02061 0.02219 0.02250 0.02284 Eigenvalues --- 0.02486 0.02536 0.02568 0.02638 0.02689 Eigenvalues --- 0.02832 0.02970 0.03144 0.03201 0.03366 Eigenvalues --- 0.03406 0.03762 0.04694 0.04970 0.05133 Eigenvalues --- 0.05405 0.05577 0.05616 0.05724 0.05862 Eigenvalues --- 0.06239 0.06260 0.06313 0.06487 0.06628 Eigenvalues --- 0.06728 0.06781 0.06865 0.06891 0.07063 Eigenvalues --- 0.07097 0.07178 0.07236 0.07359 0.07436 Eigenvalues --- 0.07478 0.07652 0.07726 0.07771 0.07826 Eigenvalues --- 0.07946 0.08124 0.08163 0.08195 0.08244 Eigenvalues --- 0.08373 0.08437 0.08524 0.08812 0.09023 Eigenvalues --- 0.09081 0.09504 0.09848 0.09981 0.10538 Eigenvalues --- 0.10893 0.11510 0.11616 0.11771 0.12218 Eigenvalues --- 0.12878 0.14371 0.14548 0.15159 0.15450 Eigenvalues --- 0.15700 0.15737 0.15830 0.16020 0.16095 Eigenvalues --- 0.16237 0.17522 0.19490 0.20697 0.21155 Eigenvalues --- 0.22022 0.22801 0.23640 0.24509 0.25108 Eigenvalues --- 0.25418 0.25645 0.27575 0.27743 0.28445 Eigenvalues --- 0.28674 0.32522 0.33777 0.36662 0.37199 Eigenvalues --- 0.37238 0.37353 0.39824 0.44536 0.54756 Eigenvalues --- 0.61007 0.84787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-3.29451314D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.45798 0.21997 0.14913 0.15705 0.01588 Iteration 1 RMS(Cart)= 0.00535548 RMS(Int)= 0.00006449 Iteration 2 RMS(Cart)= 0.00004509 RMS(Int)= 0.00006168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006168 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 7.44927 0.00053 -0.02634 0.02211 -0.00420 7.44507 R2 5.68468 0.00005 -0.00232 0.00135 -0.00100 5.68368 R3 5.58941 0.00008 -0.00023 0.00136 0.00110 5.59051 R4 5.72030 -0.00048 -0.00103 -0.00208 -0.00311 5.71719 R5 5.60301 0.00007 -0.00170 0.00131 -0.00040 5.60260 R6 2.67167 0.00101 0.00224 -0.00181 0.00040 2.67207 R7 2.64405 -0.00017 0.00044 -0.00072 -0.00032 2.64373 R8 2.05253 -0.00019 -0.00009 -0.00031 -0.00041 2.05212 R9 5.48194 -0.00003 0.00271 -0.00343 -0.00070 5.48124 R10 5.48402 -0.00010 0.00253 -0.00378 -0.00124 5.48278 R11 5.48753 -0.00002 0.00419 -0.00441 -0.00023 5.48730 R12 2.67190 0.00084 0.00130 -0.00027 0.00104 2.67295 R13 2.80638 0.00022 0.00013 0.00061 0.00074 2.80711 R14 5.43562 0.00000 -0.00059 -0.00038 -0.00096 5.43466 R15 5.43178 -0.00010 -0.00058 -0.00078 -0.00135 5.43043 R16 2.64629 -0.00061 -0.00058 0.00010 -0.00044 2.64586 R17 2.04959 -0.00010 -0.00007 -0.00026 -0.00033 2.04926 R18 5.42344 -0.00002 -0.00064 -0.00011 -0.00074 5.42270 R19 5.43179 -0.00007 -0.00068 -0.00034 -0.00101 5.43078 R20 2.68750 0.00019 -0.00014 -0.00049 -0.00060 2.68690 R21 2.05179 -0.00008 0.00006 -0.00021 -0.00015 2.05164 R22 5.42486 -0.00009 -0.00062 -0.00060 -0.00122 5.42364 R23 5.42309 0.00003 -0.00047 -0.00015 -0.00061 5.42248 R24 2.68506 0.00029 0.00006 0.00078 0.00082 2.68588 R25 3.40564 -0.00011 0.00048 0.00022 0.00070 3.40634 R26 5.43365 0.00005 0.00024 -0.00097 -0.00072 5.43293 R27 5.43426 0.00005 0.00065 -0.00038 0.00027 5.43453 R28 2.05197 -0.00007 0.00001 -0.00022 -0.00021 2.05176 R29 5.42233 0.00002 -0.00013 -0.00051 -0.00065 5.42168 R30 5.42764 0.00004 -0.00036 -0.00041 -0.00077 5.42688 R31 5.41472 0.00006 -0.00023 0.00036 0.00011 5.41483 R32 5.41316 0.00007 -0.00059 -0.00023 -0.00084 5.41232 R33 2.35025 0.00012 -0.00018 0.00033 0.00015 2.35040 R34 2.62677 -0.00019 0.00015 0.00002 0.00018 2.62694 R35 5.59972 -0.00022 -0.00323 0.00298 -0.00025 5.59946 R36 5.44079 0.00017 0.00161 -0.00129 0.00032 5.44110 R37 5.60076 0.00069 -0.00068 0.00404 0.00335 5.60411 R38 5.44292 0.00007 0.00140 -0.00101 0.00040 5.44332 R39 1.86006 -0.00057 -0.00046 -0.00012 -0.00058 1.85948 R40 5.44406 0.00022 -0.00049 0.00053 0.00005 5.44410 R41 7.80992 -0.00035 -0.00462 -0.00002 -0.00462 7.80530 R42 5.45223 -0.00028 -0.00148 -0.00219 -0.00367 5.44855 R43 5.61189 -0.00008 -0.00177 0.00171 -0.00006 5.61184 R44 5.43926 0.00016 0.00121 -0.00097 0.00025 5.43952 R45 5.60256 -0.00019 -0.00289 0.00237 -0.00052 5.60204 R46 5.43312 0.00017 0.00107 -0.00091 0.00015 5.43328 R47 5.61526 0.00062 0.00034 0.00309 0.00342 5.61868 R48 5.42855 0.00008 0.00144 -0.00089 0.00056 5.42911 R49 5.61210 -0.00006 -0.00173 0.00239 0.00064 5.61274 R50 5.43482 0.00015 0.00164 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-0.00029 0.00011 -0.00094 -0.00085 2.92116 D129 1.67468 -0.00001 -0.00246 0.00164 -0.00083 1.67385 D130 -0.33263 0.00002 -0.00277 0.00223 -0.00054 -0.33317 D131 -1.03300 0.00018 -0.00270 0.00252 -0.00018 -1.03319 D132 -0.19916 -0.00004 -0.00124 0.00056 -0.00067 -0.19982 D133 -2.20647 -0.00001 -0.00154 0.00115 -0.00037 -2.20684 D134 -2.90684 0.00016 -0.00147 0.00145 -0.00001 -2.90686 D135 -1.66235 -0.00005 0.00254 -0.00196 0.00062 -1.66173 D136 0.35575 -0.00004 -0.00045 -0.00021 -0.00067 0.35508 D137 1.05777 -0.00017 -0.00213 0.00062 -0.00148 1.05630 D138 0.19540 0.00002 0.00526 -0.00341 0.00183 0.19724 D139 2.21350 0.00003 0.00227 -0.00166 0.00055 2.21405 D140 2.91552 -0.00010 0.00060 -0.00083 -0.00026 2.91526 D141 1.65816 0.00002 -0.00062 0.00194 0.00130 1.65946 D142 -1.06596 -0.00011 0.00002 -0.00127 -0.00126 -1.06721 D143 -0.19336 -0.00005 -0.00408 0.00347 -0.00059 -0.19395 D144 -2.91748 -0.00018 -0.00344 0.00025 -0.00314 -2.92063 D145 3.14103 0.00003 -0.00029 0.00071 0.00042 3.14145 D146 0.00156 -0.00005 -0.00237 0.00055 -0.00182 -0.00026 D147 -0.48144 -0.00003 -0.00011 0.00036 0.00025 -0.48119 D148 1.48264 -0.00002 0.00083 -0.00049 0.00035 1.48298 D149 2.27955 -0.00006 0.00111 -0.00070 0.00042 2.27996 D150 -2.32482 -0.00011 -0.00201 0.00146 -0.00056 -2.32538 D151 -0.36075 -0.00010 -0.00107 0.00061 -0.00046 -0.36121 D152 0.43616 -0.00014 -0.00079 0.00039 -0.00039 0.43577 D153 0.35341 0.00014 -0.00023 0.00398 0.00374 0.35716 D154 1.77501 0.00016 -0.00006 0.00387 0.00382 1.77883 D155 0.47809 -0.00006 0.00046 0.00083 0.00130 0.47939 D156 -2.27463 -0.00002 -0.00270 0.00071 -0.00199 -2.27661 D157 2.31943 -0.00022 0.00212 -0.00067 0.00148 2.32091 D158 -0.43329 -0.00018 -0.00104 -0.00078 -0.00181 -0.43509 D159 -0.36341 0.00047 0.00784 0.00330 0.01113 -0.35228 D160 -1.78770 0.00027 0.00771 0.00219 0.00989 -1.77781 D161 -1.08520 -0.00053 -0.00233 -0.00158 -0.00391 -1.08911 D162 1.66284 -0.00055 -0.00046 -0.00113 -0.00161 1.66122 D163 -0.03305 0.00004 -0.00006 0.00046 0.00039 -0.03266 D164 2.30756 -0.00002 -0.00286 0.00112 -0.00176 2.30580 D165 -2.31850 0.00005 0.00229 -0.00038 0.00192 -2.31657 D166 0.02211 0.00000 -0.00051 0.00028 -0.00023 0.02188 D167 -0.50044 0.00000 0.00076 -0.00044 0.00033 -0.50012 D168 1.48898 -0.00003 0.00124 -0.00087 0.00036 1.48934 D169 2.28733 -0.00006 0.00197 -0.00153 0.00045 2.28778 D170 -2.34367 -0.00007 -0.00106 0.00071 -0.00035 -2.34402 D171 -0.35425 -0.00009 -0.00059 0.00027 -0.00032 -0.35457 D172 0.44410 -0.00013 0.00015 -0.00038 -0.00023 0.44387 D173 0.34731 0.00004 -0.00251 0.00384 0.00133 0.34864 D174 1.76629 0.00008 -0.00223 0.00397 0.00174 1.76803 D175 0.48985 0.00004 -0.00256 0.00183 -0.00073 0.48912 D176 -1.51060 0.00000 -0.00058 0.00049 -0.00009 -1.51069 D177 -2.30188 0.00007 -0.00097 0.00104 0.00006 -2.30182 D178 2.33893 0.00015 -0.00028 0.00036 0.00007 2.33901 D179 0.33848 0.00011 0.00170 -0.00099 0.00072 0.33920 D180 -0.45280 0.00018 0.00131 -0.00044 0.00087 -0.45193 D181 -0.34555 -0.00014 -0.00049 -0.00348 -0.00396 -0.34951 D182 -1.75772 -0.00017 -0.00016 -0.00388 -0.00405 -1.76177 D183 -0.49922 0.00004 0.00248 -0.00257 -0.00005 -0.49927 D184 2.30377 0.00002 0.00230 -0.00044 0.00187 2.30564 D185 -2.34955 0.00019 0.00128 -0.00152 -0.00022 -2.34978 D186 0.45344 0.00017 0.00110 0.00061 0.00170 0.45514 D187 0.35010 -0.00044 -0.00699 -0.00320 -0.01018 0.33992 D188 1.76543 -0.00026 -0.00773 -0.00198 -0.00972 1.75571 D189 0.49775 0.00002 -0.00440 0.00259 -0.00186 0.49589 D190 -1.50335 0.00000 -0.00050 0.00030 -0.00021 -1.50356 D191 -2.29708 0.00002 -0.00157 0.00087 -0.00073 -2.29781 D192 2.34684 0.00012 -0.00250 0.00166 -0.00087 2.34598 D193 0.34574 0.00011 0.00140 -0.00063 0.00078 0.34653 D194 -0.44798 0.00012 0.00033 -0.00006 0.00026 -0.44773 D195 -0.34963 -0.00005 0.00134 -0.00354 -0.00220 -0.35183 D196 -1.76048 -0.00008 0.00164 -0.00351 -0.00186 -1.76234 D197 -0.01679 0.00001 0.00244 -0.00148 0.00097 -0.01582 D198 2.33360 -0.00008 -0.00372 0.00114 -0.00259 2.33101 D199 -2.34207 0.00009 0.00536 -0.00221 0.00316 -2.33891 D200 0.00831 -0.00001 -0.00080 0.00041 -0.00039 0.00792 D201 1.13494 0.00050 -0.00206 0.00410 0.00204 1.13698 D202 -1.68050 0.00052 0.00003 0.00141 0.00143 -1.67907 Item Value Threshold Converged? Maximum Force 0.001009 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.035536 0.001800 NO RMS Displacement 0.005356 0.001200 NO Predicted change in Energy=-5.588771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.278596 -0.727512 2.158054 2 6 0 0.311883 0.925550 -3.414642 3 52 0 0.638287 0.292880 5.946347 4 6 0 1.110333 0.448639 -4.479732 5 48 0 3.515309 0.466757 6.271425 6 6 0 1.852057 -0.746521 -4.330931 7 48 0 -0.785906 2.817819 6.065703 8 6 0 1.794616 -1.457033 -3.125847 9 48 0 -0.636828 -1.914397 7.336957 10 6 0 0.995986 -0.982034 -2.049646 11 52 0 3.260637 -0.742179 1.766519 12 6 0 0.254777 0.220353 -2.207728 13 52 0 -1.264978 1.700518 1.469580 14 16 0 0.919017 -1.952979 -0.532890 15 52 0 -1.120529 -3.266176 2.780546 16 6 0 1.137809 1.231744 -5.741709 17 52 0 5.058199 2.674510 5.263398 18 8 0 0.511103 2.285322 -5.951938 19 52 0 5.199271 -1.853529 6.467539 20 8 0 1.957218 0.667031 -6.712326 21 48 0 4.194375 -2.577369 3.772947 22 1 0 -0.248161 1.846162 -3.549120 23 48 0 4.052151 1.898148 2.586620 24 1 0 2.458395 -1.103589 -5.156051 25 1 0 2.353241 -2.379851 -3.003162 26 52 0 -3.649924 2.971460 5.975051 27 52 0 0.312969 5.256328 5.014453 28 1 0 -0.359071 0.588257 -1.391225 29 52 0 0.613508 -4.484030 7.603260 30 52 0 -3.486518 -2.247040 7.385586 31 1 0 1.948624 1.213259 -7.530742 32 48 0 0.406248 3.831672 2.416424 33 48 0 -3.433885 1.601316 3.349239 34 48 0 -3.291820 -2.375664 4.424634 35 48 0 0.664050 -4.529091 4.630752 36 48 0 3.065396 4.606186 4.496730 37 48 0 3.331377 -4.021697 6.794963 38 52 0 3.101626 4.403152 1.521446 39 52 0 3.404791 -5.326566 4.116505 40 48 0 -4.489155 0.244633 6.356741 41 52 0 -5.370075 -0.523435 3.621269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.812802 0.000000 3 Te 3.939763 9.388020 0.000000 4 C 6.792299 1.413996 10.437922 0.000000 5 Cd 5.368651 10.212361 2.900546 11.016879 0.000000 6 C 6.677056 2.451030 10.400771 1.414462 10.800390 7 Cd 5.382588 9.729479 2.901360 10.973374 4.906146 8 C 5.545281 2.821099 9.311498 2.435740 9.745280 9 Cd 5.391449 11.160745 2.903753 12.176644 4.903620 10 C 4.276000 2.443376 8.104891 2.822272 8.813979 11 Te 3.007671 6.190388 5.041728 6.712490 4.671248 12 C 4.467557 1.399002 8.163410 2.438462 9.087784 13 Te 2.958369 5.190635 5.064119 6.527145 6.887019 14 S 3.025408 4.118134 6.863177 4.624060 7.674279 15 Te 2.964770 7.615952 5.077657 8.455072 6.900146 16 C 8.184326 2.488203 11.736338 1.485461 12.270008 17 Te 6.637885 10.044638 5.066972 10.745638 2.875900 18 O 8.654664 2.885575 12.064625 2.428965 12.717824 19 Te 6.637214 11.369579 5.067671 11.910589 2.873659 20 O 9.134887 3.694412 12.732697 2.397787 13.078439 21 Cd 4.622032 8.888510 5.060411 9.315297 3.996277 22 H 6.282763 1.085937 9.662421 2.159772 10.607054 23 Cd 4.617086 7.137975 5.051646 7.790295 3.989345 24 H 7.641276 3.428911 11.336938 2.164276 11.583189 25 H 5.802804 3.906679 9.496223 3.424243 9.770954 26 Te 6.609472 10.394614 5.056122 11.761257 7.596179 27 Te 6.630726 9.476565 5.060640 10.671890 5.897029 28 H 3.838652 2.158277 7.410933 3.423086 8.587304 29 Te 6.623735 12.277976 5.056169 13.060504 5.891054 30 Te 6.619073 11.880155 5.053376 13.007055 7.591549 31 H 10.021395 4.438916 13.571883 3.255155 13.910844 32 Cd 4.568282 6.515809 5.003724 7.713470 5.987483 33 Cd 4.541461 7.761283 5.003954 9.125315 7.623496 34 Cd 4.538905 9.237907 4.988233 10.326828 7.604406 35 Cd 4.551354 9.726536 4.998285 10.391241 5.981637 36 Cd 6.456314 9.149794 5.157215 10.083866 4.526239 37 Cd 6.455390 11.740044 5.156399 12.330276 4.522625 38 Te 5.890541 6.651417 6.522432 7.457719 6.182931 39 Te 5.895755 10.265146 6.525338 10.607207 6.182110 40 Cd 6.426934 10.908415 5.144065 12.199387 8.008000 41 Te 5.838675 9.159053 6.494056 10.419542 9.324905 6 7 8 9 10 6 C 0.000000 7 Cd 11.302804 0.000000 8 C 1.400126 10.460308 0.000000 9 Cd 11.987414 4.902262 10.751343 0.000000 10 C 2.447976 9.136352 1.421845 9.573072 0.000000 11 Te 6.258037 6.894279 5.157081 6.898848 4.444018 12 C 2.827392 8.733814 2.455131 9.821055 1.421308 13 Te 7.024945 4.754179 6.359968 6.920137 4.969205 14 S 4.092826 8.319177 2.781378 8.022259 1.802556 15 Te 8.109133 6.922372 6.830560 4.777254 5.746973 16 C 2.532583 12.067779 3.808366 13.568310 4.307233 17 Te 10.678669 5.900661 9.904547 7.602042 9.129760 18 O 3.690243 12.099152 4.862038 13.983923 5.112593 19 Te 11.359413 7.602980 10.187342 5.900817 9.537796 20 O 2.771323 13.244948 4.171441 14.518099 5.038250 21 Cd 8.631993 7.692074 7.389679 6.040052 6.832084 22 H 3.426974 9.678746 3.906814 11.523868 3.434388 23 Cd 7.725749 6.029645 6.998998 7.686854 6.255442 24 H 1.084420 12.321961 2.165007 12.896243 3.435574 25 H 2.163776 10.913951 1.085683 10.773821 2.169153 26 Te 12.260035 2.869568 11.492646 5.899587 10.080197 27 Te 11.213350 2.873844 10.654998 7.597067 9.449084 28 H 3.913131 7.794801 3.439548 9.084139 2.176123 29 Te 12.566937 7.592064 11.210329 2.870065 10.275644 30 Te 12.962589 5.889668 11.790026 2.869451 10.522199 31 H 3.753512 13.961217 5.153375 15.411530 5.980739 32 Cd 8.281124 3.970689 7.785546 7.636554 6.592825 33 Cd 9.614497 3.983823 8.866649 6.007134 7.446168 34 Cd 10.284624 5.995413 9.150163 3.967792 7.889473 35 Cd 9.799539 7.624864 8.419059 3.981514 7.570966 36 Cd 10.394772 4.526861 9.822484 8.018189 8.852441 37 Cd 11.691907 8.016410 10.361545 4.525607 9.639540 38 Te 7.894991 6.186797 7.592587 9.365234 6.796076 39 Te 9.733806 9.364418 8.367653 6.192648 7.918253 40 Cd 12.466744 4.518854 11.502214 4.523567 10.112311 41 Te 10.744602 6.176879 9.885747 6.176142 8.537935 11 12 13 14 15 11 Te 0.000000 12 C 5.075067 0.000000 13 Te 5.151324 4.245367 0.000000 14 S 3.498071 2.823060 4.704016 0.000000 15 Te 5.156881 6.239409 5.138828 4.106470 0.000000 16 C 8.048370 3.780434 7.615499 6.109184 9.897485 17 Te 5.208950 9.214851 7.438030 8.493729 8.923731 18 O 8.735004 4.283563 7.653456 6.891710 10.475573 19 Te 5.205092 10.198493 8.910519 8.205880 7.451802 20 O 8.693423 4.836241 8.854052 6.791740 10.726475 21 Cd 2.874985 7.688703 7.308239 5.445922 5.450460 22 H 6.875115 2.166919 5.122742 4.989331 8.183013 23 Cd 2.875828 6.341988 5.436791 5.863365 7.311940 24 H 6.978266 3.911697 8.100958 4.946187 8.970789 25 H 5.123982 3.434724 7.053109 2.888159 6.804699 26 Te 8.902736 9.474869 5.253811 9.353000 7.450558 27 Te 7.431010 8.804790 5.263062 9.116711 8.926272 28 H 4.984346 1.085743 3.200313 2.971216 5.730633 29 Te 7.421340 10.886477 8.910633 8.526224 5.267696 30 Te 8.908569 10.588530 7.451011 9.066282 5.276640 31 H 9.590838 5.673575 9.569245 7.749521 11.653656 32 Cd 5.430472 5.869186 2.869029 6.513337 7.269325 33 Cd 7.267297 6.811253 2.871779 6.830205 5.419180 34 Cd 7.257309 7.956499 5.427309 6.518194 2.865405 35 Cd 5.411728 8.336038 7.247220 5.776207 2.864077 36 Cd 6.008093 8.490281 6.029817 8.539711 9.079722 37 Cd 6.003789 10.416761 9.068072 7.987272 6.042005 38 Te 5.153618 6.285467 5.135577 7.027409 8.844802 39 Te 5.153622 8.982584 8.842673 6.259157 5.148641 40 Cd 9.061082 9.790587 6.033180 9.030218 6.038426 41 Te 8.830467 8.134457 5.140774 7.671592 5.127191 16 17 18 19 20 16 C 0.000000 17 Te 11.771296 0.000000 18 O 1.243777 12.108316 0.000000 19 Te 13.231784 4.687536 13.905122 0.000000 20 O 1.390118 12.532519 2.299631 13.804817 0.000000 21 Cd 10.694887 5.527194 11.479793 2.965567 11.201426 22 H 2.665683 10.320083 2.557905 11.987314 4.032359 23 Cd 8.848646 2.963109 9.251805 5.518379 9.611180 24 H 2.746038 11.384109 3.988747 11.965896 2.410035 25 H 4.692605 10.059790 5.818298 9.903084 4.816454 26 Te 12.776207 8.742198 12.650613 10.091150 14.061293 27 Te 11.514020 5.407861 11.363445 8.748569 12.699707 28 H 4.645582 8.830814 4.943413 9.930642 5.803922 29 Te 14.526981 8.744994 15.151832 5.407275 15.273342 30 Te 14.346156 10.086501 14.642841 8.743030 15.390814 31 H 1.964281 13.247442 2.389227 14.694344 0.983993 32 Cd 8.593598 5.575386 8.510680 8.467946 9.785424 33 Cd 10.182451 8.771045 10.126336 9.807707 11.453033 34 Cd 11.661455 9.794416 11.994176 8.748983 12.682360 35 Cd 11.874326 8.461717 12.587810 5.576795 12.543420 36 Cd 10.951168 2.879308 11.003885 7.082756 11.932642 37 Cd 13.768752 7.082852 14.498825 2.880483 14.363821 38 Te 8.165037 4.562738 8.188253 8.246817 9.113906 39 Te 12.055498 8.250233 12.949433 4.561743 12.461231 40 Cd 13.379447 9.912198 13.441375 9.913634 14.578568 41 Te 11.536836 11.030518 11.581177 11.026399 12.723585 21 22 23 24 25 21 Cd 0.000000 22 H 9.639317 0.000000 23 Cd 4.632263 7.492843 0.000000 24 H 9.214807 4.313781 8.455734 0.000000 25 H 7.024559 4.992450 7.241079 2.504962 0.000000 26 Te 9.857576 10.175860 8.482655 13.334880 12.053333 27 Te 8.830258 9.234657 5.581508 12.185671 11.258601 28 H 7.577845 2.500227 6.082594 4.997437 4.331817 29 Te 5.579361 12.852603 8.816073 13.327829 10.952188 30 Te 8.494492 12.116478 9.851101 13.926311 11.918326 31 H 12.132009 4.591268 10.356394 3.356606 5.794233 32 Cd 7.567421 6.321251 4.130386 9.268791 8.470284 33 Cd 8.708117 7.602378 7.530633 10.694646 9.470666 34 Cd 7.517214 9.521997 8.693542 11.246007 9.329463 35 Cd 4.124106 10.410874 7.547657 10.523083 8.108591 36 Cd 7.307662 9.128697 3.457698 11.231482 10.274253 37 Cd 3.458820 12.419538 7.298921 12.333053 9.982768 38 Te 7.415593 6.593172 2.883250 8.679108 8.187874 39 Te 2.880896 11.115480 7.413240 10.232766 7.776795 40 Cd 9.489119 10.893898 9.481658 13.514087 11.887560 41 Te 9.783678 9.124883 9.783298 11.775521 10.343065 26 27 28 29 30 26 Te 0.000000 27 Te 4.674173 0.000000 28 H 8.412574 7.954574 0.000000 29 Te 8.741410 10.082996 10.371826 0.000000 30 Te 5.408239 8.738357 9.739211 4.675651 0.000000 31 H 14.725537 13.281705 6.588607 16.225894 16.248423 32 Cd 5.464095 2.964474 5.060004 9.802914 8.763386 33 Cd 2.969656 5.492810 5.740451 8.456330 5.577159 34 Cd 5.578867 8.461068 7.156120 5.458980 2.970132 35 Cd 8.756471 9.799230 7.968579 2.973279 5.479423 36 Cd 7.067765 2.875166 7.908145 9.914349 9.911598 37 Cd 9.915395 9.917799 10.093798 2.872962 7.069790 38 Te 8.213877 4.550343 5.917221 11.052655 11.046122 39 Te 11.049001 11.061795 8.915542 4.545172 8.225600 40 Cd 2.878468 7.069598 8.786732 7.067618 2.876149 41 Te 4.551208 8.224573 7.174338 8.206450 4.548481 31 32 33 34 35 31 H 0.000000 32 Cd 10.401015 0.000000 33 Cd 12.144792 4.537759 0.000000 34 Cd 13.537859 7.499309 4.122260 0.000000 35 Cd 13.510243 8.652865 7.484467 4.508730 0.000000 36 Cd 12.546682 3.463902 7.251664 9.442755 9.446572 37 Cd 15.314784 9.455336 9.447754 7.224585 3.472160 38 Te 9.666796 2.897004 7.341935 9.759968 9.767012 39 Te 13.436819 9.785441 9.764821 7.324436 2.900358 40 Cd 15.337712 7.235877 3.463994 3.468804 7.233464 41 Te 13.451647 7.333793 2.887456 2.897462 7.312661 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.932692 0.000000 38 Te 2.982423 9.941873 0.000000 39 Te 9.945820 2.980304 10.074406 0.000000 40 Cd 8.919307 8.919323 9.914298 9.918230 0.000000 41 Te 9.911439 9.900780 10.022486 10.015667 2.974685 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.528596 -0.035394 2.026360 2 6 0 -4.912326 0.674159 5.777108 3 52 0 0.723981 0.080561 -1.707183 4 6 0 -5.450903 -0.250062 6.701843 5 48 0 -0.267650 -2.428481 -2.772333 6 6 0 -4.751250 -1.441714 7.003763 7 48 0 -0.561141 2.468760 -2.738135 8 6 0 -3.523466 -1.705083 6.384459 9 48 0 3.608240 0.253244 -1.419072 10 6 0 -2.977132 -0.781567 5.451571 11 52 0 -1.823431 -2.719876 1.622573 12 6 0 -3.687567 0.412819 5.153511 13 52 0 -2.154703 2.419427 1.740743 14 16 0 -1.373305 -1.142532 4.712212 15 52 0 2.212494 0.104984 3.147334 16 6 0 -6.753696 0.072248 7.338585 17 52 0 -3.033603 -2.842434 -3.442368 18 8 0 -7.424984 1.098531 7.130989 19 52 0 0.949533 -4.960915 -2.169708 20 8 0 -7.181499 -0.909593 8.224813 21 48 0 0.329566 -4.369609 0.669408 22 1 0 -5.466580 1.581970 5.558153 23 48 0 -3.604182 -2.273205 -0.590977 24 1 0 -5.173219 -2.141285 7.716861 25 1 0 -2.973721 -2.612561 6.614617 26 52 0 0.315515 5.109412 -2.036099 27 52 0 -3.360958 2.555154 -3.380424 28 1 0 -3.275760 1.123916 4.443867 29 52 0 5.207495 -1.999323 -0.640869 30 52 0 4.918586 2.667099 -0.588381 31 1 0 -8.045203 -0.659988 8.624758 32 48 0 -3.806634 1.851840 -0.535283 33 48 0 -0.230883 4.319824 0.774035 34 48 0 3.270953 2.442802 1.872652 35 48 0 3.543862 -2.057383 1.822735 36 48 0 -4.172773 -0.201866 -3.300577 37 48 0 3.420018 -4.235966 -0.878067 38 52 0 -5.715738 -0.316448 -0.750876 39 52 0 2.847408 -4.868626 1.977466 40 48 0 2.856374 4.664729 -0.758653 41 52 0 2.200996 5.125331 2.106147 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0102453 0.0098544 0.0079853 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3915.7027833063 Hartrees. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15850 LenP2D= 42197. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7623 S= 0.5061 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) = -1160.84952596 A.U. after 13 cycles Convg = 0.8281D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7623 S= 0.5061 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7623, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15850 LenP2D= 42197. 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 -0.000150825 -0.000551900 -0.001226570 2 6 -0.000153451 0.000696432 0.000637187 3 52 0.000192396 0.000303912 0.000867042 4 6 0.000188339 -0.000321641 -0.000695988 5 48 -0.000026511 -0.000042058 0.000004866 6 6 0.000315562 -0.000451353 0.000195023 7 48 -0.000004158 -0.000020292 -0.000051535 8 6 -0.000191325 -0.000038818 -0.000699839 9 48 0.000007009 -0.000006184 -0.000063708 10 6 -0.000559182 -0.000194002 0.000182155 11 52 0.000071488 0.000171431 0.000130077 12 6 0.000315160 0.000105512 0.000216689 13 52 -0.000077334 0.000157018 0.000211393 14 16 0.000116307 0.000364271 0.000284622 15 52 -0.000087543 -0.000008564 0.000254339 16 6 0.000215881 0.000158335 -0.000366738 17 52 0.000033611 -0.000066810 0.000098225 18 8 -0.000079748 0.000062155 0.000071518 19 52 0.000013430 0.000135327 0.000010094 20 8 -0.000077232 -0.000034813 0.000165429 21 48 -0.000090186 -0.000256096 -0.000099019 22 1 -0.000198255 -0.000183888 -0.000004426 23 48 -0.000093155 0.000163520 -0.000192731 24 1 0.000063124 -0.000013299 0.000004326 25 1 0.000226690 0.000172432 0.000105465 26 52 0.000107119 0.000058948 -0.000005424 27 52 -0.000084295 -0.000064834 0.000076756 28 1 -0.000061731 -0.000074153 -0.000008638 29 52 -0.000130365 0.000051105 0.000035157 30 52 0.000092786 -0.000062866 0.000105582 31 1 -0.000064228 -0.000099108 0.000308130 32 48 0.000256773 -0.000119526 -0.000269088 33 48 -0.000134950 -0.000156739 -0.000041699 34 48 -0.000181328 0.000199084 -0.000236249 35 48 0.000276031 -0.000086344 -0.000141082 36 48 0.000053225 0.000122373 -0.000067762 37 48 0.000072081 -0.000151594 -0.000094608 38 52 0.000008422 -0.000011249 0.000133429 39 52 -0.000053485 0.000142263 0.000138312 40 48 -0.000194377 -0.000012909 -0.000038140 41 52 0.000068230 -0.000035078 0.000067426 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226570 RMS 0.000247036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000832745 RMS 0.000098838 Search for a local minimum. Step number 32 out of a maximum of 100 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 24 25 26 27 28 29 30 31 32 DE= -5.33D-05 DEPred=-5.59D-05 R= 9.53D-01 SS= 1.41D+00 RLast= 6.14D-02 DXNew= 1.4596D+00 1.8430D-01 Trust test= 9.53D-01 RLast= 6.14D-02 DXMaxT set to 8.68D-01 ITU= 1 0 1 0 -1 0 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00220 0.00309 0.00380 0.00424 0.00637 Eigenvalues --- 0.00969 0.00986 0.01206 0.01306 0.01345 Eigenvalues --- 0.01397 0.01483 0.01687 0.01777 0.01835 Eigenvalues --- 0.02043 0.02063 0.02243 0.02250 0.02290 Eigenvalues --- 0.02481 0.02525 0.02591 0.02663 0.02698 Eigenvalues --- 0.02781 0.02964 0.03047 0.03200 0.03367 Eigenvalues --- 0.03401 0.03752 0.04358 0.04852 0.05094 Eigenvalues --- 0.05255 0.05521 0.05603 0.05663 0.05810 Eigenvalues --- 0.06213 0.06241 0.06316 0.06488 0.06641 Eigenvalues --- 0.06732 0.06767 0.06866 0.06889 0.07064 Eigenvalues --- 0.07097 0.07141 0.07260 0.07393 0.07433 Eigenvalues --- 0.07494 0.07647 0.07726 0.07759 0.07826 Eigenvalues --- 0.07873 0.08031 0.08126 0.08190 0.08290 Eigenvalues --- 0.08353 0.08471 0.08670 0.08806 0.08959 Eigenvalues --- 0.09076 0.09744 0.09877 0.09991 0.10406 Eigenvalues --- 0.10899 0.11560 0.11616 0.12103 0.12274 Eigenvalues --- 0.12865 0.14375 0.14814 0.15183 0.15458 Eigenvalues --- 0.15748 0.15802 0.16011 0.16080 0.16141 Eigenvalues --- 0.16532 0.17670 0.20022 0.21081 0.21483 Eigenvalues --- 0.22091 0.22966 0.23879 0.24467 0.25082 Eigenvalues --- 0.25439 0.25677 0.27564 0.27730 0.28475 Eigenvalues --- 0.28656 0.32849 0.34609 0.36841 0.37190 Eigenvalues --- 0.37240 0.37365 0.40103 0.44483 0.54536 Eigenvalues --- 0.60885 0.84656 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.23773523D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53054 0.06346 0.13946 0.13244 0.13409 Iteration 1 RMS(Cart)= 0.01023835 RMS(Int)= 0.00006343 Iteration 2 RMS(Cart)= 0.00009086 RMS(Int)= 0.00004938 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004938 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 7.44507 0.00056 -0.01878 0.03987 0.02111 7.46619 R2 5.68368 0.00008 -0.00127 0.00312 0.00183 5.68551 R3 5.59051 0.00009 -0.00062 0.00262 0.00198 5.59249 R4 5.71719 -0.00041 0.00075 -0.00455 -0.00381 5.71339 R5 5.60260 0.00004 -0.00100 0.00288 0.00187 5.60448 R6 2.67207 0.00083 0.00134 -0.00178 -0.00048 2.67159 R7 2.64373 0.00001 0.00051 -0.00022 0.00025 2.64398 R8 2.05212 -0.00005 0.00013 -0.00041 -0.00028 2.05184 R9 5.48124 -0.00007 0.00239 -0.00512 -0.00273 5.47851 R10 5.48278 -0.00008 0.00248 -0.00561 -0.00312 5.47965 R11 5.48730 -0.00006 0.00328 -0.00624 -0.00296 5.48434 R12 2.67295 0.00030 0.00037 0.00015 0.00051 2.67346 R13 2.80711 -0.00010 -0.00024 0.00073 0.00049 2.80761 R14 5.43466 0.00002 0.00000 0.00008 0.00008 5.43475 R15 5.43043 -0.00003 0.00017 -0.00063 -0.00045 5.42998 R16 2.64586 -0.00036 -0.00020 -0.00016 -0.00032 2.64554 R17 2.04926 0.00004 0.00011 -0.00025 -0.00014 2.04912 R18 5.42270 0.00001 -0.00015 0.00037 0.00023 5.42292 R19 5.43078 -0.00003 -0.00005 -0.00018 -0.00022 5.43056 R20 2.68690 0.00037 0.00018 -0.00018 0.00005 2.68695 R21 2.05164 -0.00002 0.00012 -0.00021 -0.00009 2.05156 R22 5.42364 -0.00002 0.00007 -0.00023 -0.00016 5.42348 R23 5.42248 0.00003 -0.00007 0.00058 0.00051 5.42299 R24 2.68588 -0.00010 -0.00036 0.00061 0.00025 2.68613 R25 3.40634 -0.00020 0.00000 -0.00041 -0.00041 3.40593 R26 5.43293 0.00008 0.00054 -0.00089 -0.00035 5.43259 R27 5.43453 0.00005 0.00039 -0.00025 0.00014 5.43467 R28 2.05176 0.00000 0.00011 -0.00019 -0.00008 2.05168 R29 5.42168 0.00005 0.00022 0.00000 0.00021 5.42189 R30 5.42688 0.00007 0.00010 0.00018 0.00028 5.42716 R31 5.41483 0.00005 -0.00021 0.00095 0.00072 5.41555 R32 5.41232 0.00008 -0.00004 0.00019 0.00014 5.41246 R33 2.35040 0.00008 -0.00020 0.00044 0.00025 2.35064 R34 2.62694 -0.00036 0.00000 -0.00041 -0.00041 2.62653 R35 5.59946 0.00009 -0.00224 0.00583 0.00359 5.60306 R36 5.44110 0.00008 0.00101 -0.00121 -0.00021 5.44090 R37 5.60411 0.00005 -0.00194 0.00689 0.00495 5.60906 R38 5.44332 0.00008 0.00082 -0.00068 0.00015 5.44348 R39 1.85948 -0.00031 -0.00005 -0.00026 -0.00030 1.85918 R40 5.44410 -0.00009 -0.00033 -0.00002 -0.00036 5.44375 R41 7.80530 -0.00015 -0.00170 -0.00268 -0.00437 7.80093 R42 5.44855 -0.00005 0.00054 -0.00372 -0.00318 5.44537 R43 5.61184 0.00003 -0.00120 0.00343 0.00223 5.61407 R44 5.43952 0.00009 0.00073 -0.00060 0.00014 5.43966 R45 5.60204 0.00009 -0.00185 0.00468 0.00283 5.60487 R46 5.43328 0.00007 0.00068 -0.00071 -0.00003 5.43324 R47 5.61868 0.00001 -0.00117 0.00526 0.00408 5.62277 R48 5.42911 0.00009 0.00079 -0.00038 0.00042 5.42953 R49 5.61274 0.00010 -0.00150 0.00498 0.00348 5.61621 R50 5.43513 0.00010 0.00103 -0.00114 -0.00011 5.43503 R51 5.47454 -0.00001 0.00000 -0.00173 -0.00173 5.47281 R52 7.78994 -0.00011 -0.00378 0.00126 -0.00251 7.78743 R53 5.45650 0.00000 0.00053 -0.00184 -0.00132 5.45519 R54 5.47541 -0.00006 0.00012 -0.00293 -0.00281 5.47260 R55 5.48088 -0.00011 -0.00119 0.00082 -0.00037 5.48051 A1 1.60672 -0.00004 0.00309 -0.00519 -0.00210 1.60462 A2 1.62967 -0.00002 0.00222 -0.00385 -0.00163 1.62804 A3 2.79588 -0.00010 0.00099 -0.00214 -0.00107 2.79481 A4 1.63381 -0.00002 0.00081 -0.00188 -0.00107 1.63274 A5 2.08406 -0.00003 0.00081 -0.00179 -0.00094 2.08313 A6 1.23699 -0.00005 -0.00044 0.00069 0.00025 1.23724 A7 2.08409 0.00004 -0.00093 0.00221 0.00130 2.08539 A8 1.80894 0.00010 -0.00124 0.00258 0.00139 1.81033 A9 2.10065 0.00001 -0.00108 0.00156 0.00049 2.10114 A10 1.51056 0.00004 -0.00416 0.00730 0.00310 1.51367 A11 2.09770 -0.00015 -0.00045 -0.00021 -0.00038 2.09732 A12 2.07587 0.00016 -0.00024 0.00014 0.00034 2.07620 A13 2.10960 -0.00001 -0.00052 0.00014 0.00005 2.10965 A14 1.78631 -0.00003 -0.00103 0.00009 -0.00094 1.78537 A15 1.79275 -0.00006 -0.00018 -0.00176 -0.00194 1.79081 A16 1.79622 -0.00006 -0.00033 -0.00204 -0.00237 1.79386 A17 2.01541 0.00005 0.00011 0.00135 0.00146 2.01687 A18 2.01248 0.00004 0.00034 0.00090 0.00124 2.01372 A19 2.01116 0.00001 0.00062 0.00039 0.00101 2.01217 A20 2.09654 0.00005 -0.00007 0.00009 -0.00008 2.09646 A21 2.06299 0.00003 -0.00001 -0.00010 -0.00012 2.06288 A22 2.12365 -0.00008 0.00003 0.00008 0.00011 2.12376 A23 2.13990 0.00002 -0.00029 0.00053 0.00024 2.14014 A24 2.14182 -0.00001 -0.00031 0.00098 0.00067 2.14249 A25 1.90645 -0.00001 0.00098 -0.00164 -0.00066 1.90579 A26 2.09187 -0.00014 -0.00030 0.00058 0.00032 2.09219 A27 2.08447 0.00010 0.00037 -0.00045 -0.00008 2.08439 A28 2.10684 0.00004 -0.00012 -0.00012 -0.00024 2.10660 A29 2.13556 0.00002 -0.00057 0.00152 0.00097 2.13653 A30 2.13612 -0.00003 -0.00032 0.00072 0.00041 2.13653 A31 1.90143 0.00000 0.00106 -0.00156 -0.00050 1.90093 A32 2.10015 0.00014 0.00000 -0.00055 -0.00023 2.09993 A33 2.10307 -0.00007 -0.00055 0.00057 0.00023 2.10330 A34 2.07994 -0.00007 -0.00035 0.00008 -0.00006 2.07988 A35 2.13377 -0.00001 0.00024 0.00026 0.00052 2.13430 A36 2.13216 0.00001 -0.00045 0.00135 0.00092 2.13308 A37 1.90422 0.00000 0.00122 -0.00154 -0.00030 1.90392 A38 2.08443 0.00013 0.00022 -0.00040 -0.00030 2.08413 A39 2.07251 0.00004 0.00059 -0.00040 0.00002 2.07254 A40 2.12587 -0.00016 -0.00078 0.00159 0.00064 2.12651 A41 1.80727 -0.00003 -0.00115 0.00110 -0.00006 1.80721 A42 1.80419 0.00006 -0.00239 0.00421 0.00180 1.80599 A43 1.87303 0.00006 0.00194 -0.00073 0.00121 1.87424 A44 2.09566 -0.00002 -0.00022 0.00052 0.00038 2.09604 A45 2.09560 0.00005 0.00020 -0.00070 -0.00033 2.09527 A46 2.09192 -0.00002 -0.00043 0.00017 -0.00009 2.09183 A47 1.80176 -0.00001 -0.00110 0.00154 0.00042 1.80218 A48 1.78584 0.00001 -0.00074 0.00130 0.00054 1.78638 A49 1.82305 0.00010 0.00186 -0.00028 0.00159 1.82464 A50 2.14038 -0.00009 0.00075 -0.00163 -0.00088 2.13950 A51 1.78437 0.00001 0.00071 -0.00070 0.00000 1.78437 A52 1.79176 -0.00002 0.00035 -0.00083 -0.00048 1.79128 A53 1.81165 0.00012 0.00321 -0.00138 0.00185 1.81350 A54 2.19055 0.00010 0.00036 -0.00088 -0.00052 2.19004 A55 1.97135 -0.00041 -0.00071 0.00111 0.00040 1.97175 A56 2.12129 0.00032 0.00034 -0.00023 0.00011 2.12140 A57 1.50410 0.00006 0.00036 0.00022 0.00059 1.50468 A58 1.81011 0.00002 0.00122 -0.00162 -0.00039 1.80972 A59 1.26637 -0.00004 0.00051 -0.00186 -0.00135 1.26502 A60 1.50726 0.00007 -0.00009 0.00111 0.00102 1.50828 A61 1.80855 0.00007 0.00110 -0.00161 -0.00050 1.80805 A62 1.26592 -0.00004 0.00011 0.00135 0.00148 1.26740 A63 1.92845 -0.00021 -0.00063 0.00119 0.00056 1.92901 A64 2.19984 -0.00007 -0.00094 -0.00081 -0.00176 2.19808 A65 2.21851 0.00012 0.00102 -0.00035 0.00068 2.21919 A66 1.78999 -0.00005 0.00019 0.00132 0.00150 1.79148 A67 2.20386 -0.00005 -0.00152 0.00098 -0.00056 2.20330 A68 1.74679 -0.00003 0.00115 -0.00175 -0.00059 1.74620 A69 2.21627 0.00011 0.00154 -0.00067 0.00088 2.21715 A70 1.78674 0.00003 -0.00004 0.00061 0.00056 1.78730 A71 1.79059 -0.00008 0.00017 -0.00072 -0.00055 1.79004 A72 1.50136 0.00007 0.00035 0.00027 0.00062 1.50198 A73 1.80913 0.00006 0.00117 -0.00142 -0.00025 1.80888 A74 1.26755 -0.00001 0.00025 -0.00063 -0.00037 1.26719 A75 1.49556 0.00008 0.00016 0.00057 0.00074 1.49630 A76 1.81321 0.00007 0.00136 -0.00188 -0.00051 1.81270 A77 1.26966 -0.00001 0.00007 -0.00086 -0.00079 1.26887 A78 1.49895 0.00008 -0.00045 0.00109 0.00064 1.49958 A79 1.81517 0.00007 0.00058 -0.00085 -0.00026 1.81491 A80 1.27143 -0.00005 -0.00028 0.00157 0.00129 1.27272 A81 1.49375 0.00007 0.00019 0.00007 0.00025 1.49400 A82 1.81287 0.00007 0.00106 -0.00126 -0.00019 1.81267 A83 1.27004 -0.00003 0.00030 -0.00125 -0.00095 1.26909 A84 1.75183 0.00007 -0.00073 0.00225 0.00153 1.75337 A85 2.24962 -0.00010 -0.00097 -0.00072 -0.00170 2.24792 A86 2.19758 0.00020 0.00001 0.00286 0.00287 2.20044 A87 1.78916 -0.00001 0.00037 -0.00033 0.00005 1.78921 A88 1.77748 -0.00011 0.00064 -0.00169 -0.00104 1.77645 A89 2.23667 -0.00007 -0.00166 0.00059 -0.00108 2.23559 A90 1.74980 0.00001 0.00060 -0.00017 0.00043 1.75023 A91 2.20622 0.00007 0.00181 -0.00108 0.00073 2.20695 A92 1.78949 0.00000 0.00053 -0.00067 -0.00015 1.78934 A93 1.77974 -0.00001 0.00001 0.00012 0.00013 1.77987 A94 2.25897 -0.00010 -0.00276 0.00171 -0.00105 2.25792 A95 1.74798 0.00003 -0.00071 0.00159 0.00089 1.74887 A96 2.19334 0.00009 0.00177 -0.00090 0.00087 2.19421 A97 1.78854 0.00001 0.00037 -0.00005 0.00033 1.78887 A98 1.77390 0.00000 0.00022 0.00023 0.00047 1.77436 A99 2.25050 -0.00010 -0.00222 0.00043 -0.00179 2.24871 A100 2.20869 0.00012 0.00122 -0.00082 0.00041 2.20910 A101 1.76959 -0.00002 0.00045 0.00153 0.00200 1.77160 A102 2.44389 -0.00008 -0.00126 0.00159 0.00032 2.44421 A103 2.44428 -0.00013 -0.00057 0.00201 0.00146 2.44574 A104 1.58855 -0.00003 -0.00079 -0.00028 -0.00107 1.58747 A105 2.44414 -0.00012 -0.00059 0.00041 -0.00018 2.44396 D1 0.00025 -0.00003 0.00083 -0.00190 -0.00107 -0.00082 D2 2.09553 -0.00001 0.00048 -0.00106 -0.00057 2.09496 D3 -2.09316 -0.00004 0.00097 -0.00213 -0.00115 -2.09431 D4 -2.08759 0.00000 -0.00048 0.00065 0.00018 -2.08742 D5 0.00769 0.00002 -0.00083 0.00149 0.00067 0.00836 D6 2.10218 -0.00001 -0.00034 0.00042 0.00009 2.10227 D7 0.52045 -0.00004 0.01038 -0.01651 -0.00615 0.51431 D8 2.61574 -0.00002 0.01004 -0.01567 -0.00566 2.61008 D9 -1.57295 -0.00005 0.01053 -0.01674 -0.00624 -1.57919 D10 2.08843 0.00000 0.00027 -0.00030 -0.00003 2.08840 D11 -2.09947 0.00002 -0.00007 0.00054 0.00046 -2.09901 D12 -0.00497 -0.00001 0.00041 -0.00053 -0.00012 -0.00509 D13 0.97674 0.00006 -0.00038 0.00247 0.00208 0.97882 D14 -0.97521 -0.00001 -0.00125 0.00139 0.00015 -0.97507 D15 2.63550 0.00001 0.00402 -0.00507 -0.00107 2.63443 D16 0.68354 -0.00006 0.00315 -0.00616 -0.00300 0.68054 D17 -1.98562 0.00011 0.00207 -0.00112 0.00099 -1.98463 D18 2.34561 0.00004 0.00120 -0.00220 -0.00094 2.34467 D19 -0.68678 0.00011 -0.00299 0.00739 0.00439 -0.68239 D20 -2.63873 0.00004 -0.00386 0.00631 0.00246 -2.63627 D21 0.93586 0.00005 0.00113 -0.00042 0.00070 0.93656 D22 -0.95413 -0.00006 -0.00029 -0.00102 -0.00131 -0.95544 D23 -0.70953 0.00011 -0.00380 0.00794 0.00414 -0.70539 D24 -2.59952 0.00001 -0.00522 0.00734 0.00213 -2.59739 D25 -2.02744 0.00011 -0.00273 0.00599 0.00323 -2.02421 D26 2.36575 0.00001 -0.00415 0.00540 0.00122 2.36698 D27 2.61450 0.00001 0.00325 -0.00472 -0.00146 2.61304 D28 0.72450 -0.00009 0.00183 -0.00531 -0.00346 0.72104 D29 -2.15890 0.00002 -0.00701 0.01057 0.00358 -2.15532 D30 -1.60529 0.00002 0.00333 -0.00523 -0.00191 -1.60721 D31 0.43297 -0.00004 0.00448 -0.00776 -0.00325 0.42971 D32 2.53476 -0.00002 0.00231 -0.00417 -0.00187 2.53289 D33 0.93857 0.00007 0.00181 -0.00105 0.00076 0.93933 D34 -0.93574 -0.00005 -0.00195 0.00088 -0.00107 -0.93681 D35 2.58632 0.00001 0.00574 -0.00787 -0.00213 2.58419 D36 0.71201 -0.00011 0.00198 -0.00594 -0.00396 0.70805 D37 -0.73770 0.00011 -0.00111 0.00436 0.00324 -0.73446 D38 -2.61202 -0.00001 -0.00487 0.00629 0.00141 -2.61061 D39 -2.54938 -0.00003 0.00281 -0.00305 -0.00025 -2.54963 D40 1.85949 -0.00015 -0.00095 -0.00112 -0.00208 1.85741 D41 0.00342 -0.00004 0.00212 -0.01692 -0.01481 -0.01138 D42 3.14093 0.00003 0.00182 0.00123 0.00305 -3.13920 D43 3.13961 0.00008 -0.00167 -0.00436 -0.00607 3.13354 D44 -0.00606 0.00015 -0.00197 0.01379 0.01178 0.00572 D45 -0.00423 -0.00003 -0.00546 0.00030 -0.00515 -0.00938 D46 -3.14144 0.00005 -0.00236 0.00327 0.00094 -3.14050 D47 -3.14031 -0.00015 -0.00150 -0.01250 -0.01405 3.12882 D48 0.00566 -0.00007 0.00160 -0.00953 -0.00797 -0.00231 D49 1.31970 0.00000 -0.00016 0.00142 0.00126 1.32096 D50 -1.31797 0.00003 -0.00138 0.00218 0.00079 -1.31718 D51 -0.61285 0.00006 0.00062 0.00289 0.00351 -0.60934 D52 3.03266 0.00010 -0.00061 0.00365 0.00304 3.03570 D53 -3.02805 -0.00007 -0.00102 -0.00057 -0.00158 -3.02963 D54 0.61747 -0.00004 -0.00224 0.00019 -0.00205 0.61542 D55 1.29365 -0.00003 0.00078 -0.00030 0.00049 1.29414 D56 -1.30674 -0.00002 0.00005 -0.00140 -0.00135 -1.30809 D57 -3.06079 -0.00007 -0.00050 -0.00067 -0.00117 -3.06196 D58 0.62201 -0.00006 -0.00123 -0.00178 -0.00301 0.61900 D59 -0.64504 0.00007 0.00102 0.00300 0.00401 -0.64103 D60 3.03776 0.00008 0.00029 0.00189 0.00217 3.03993 D61 1.29786 0.00000 0.00119 0.00001 0.00121 1.29907 D62 -1.29664 0.00001 -0.00155 0.00029 -0.00127 -1.29791 D63 -0.63170 0.00005 0.00247 0.00074 0.00320 -0.62850 D64 3.05698 0.00006 -0.00028 0.00101 0.00072 3.05770 D65 -3.04869 -0.00009 0.00104 -0.00311 -0.00206 -3.05075 D66 0.64000 -0.00009 -0.00170 -0.00284 -0.00454 0.63546 D67 -0.00037 0.00007 0.00221 0.01676 0.01895 0.01858 D68 3.13844 0.00010 0.00312 0.02214 0.02528 -3.11946 D69 -3.13774 0.00000 0.00252 -0.00203 0.00046 -3.13728 D70 0.00107 0.00003 0.00344 0.00335 0.00679 0.00786 D71 -0.00178 -0.00003 0.00150 -0.01344 -0.01195 -0.01373 D72 3.13969 -0.00002 0.00102 -0.01377 -0.01275 3.12694 D73 3.13567 0.00004 0.00119 0.00500 0.00620 -3.14132 D74 -0.00605 0.00005 0.00072 0.00467 0.00540 -0.00065 D75 -1.05056 -0.00002 -0.00005 -0.00151 -0.00157 -1.05213 D76 0.18866 -0.00005 0.00039 -0.00313 -0.00275 0.18592 D77 1.64624 -0.00005 0.00075 -0.00160 -0.00084 1.64540 D78 2.88547 -0.00008 0.00119 -0.00322 -0.00202 2.88345 D79 1.04936 0.00000 0.00063 -0.00041 0.00023 1.04959 D80 -0.19052 0.00004 0.00070 -0.00236 -0.00167 -0.19219 D81 -1.64686 0.00003 -0.00018 -0.00018 -0.00036 -1.64722 D82 -2.88674 0.00006 -0.00011 -0.00214 -0.00226 -2.88900 D83 -0.00184 -0.00003 -0.00313 -0.00006 -0.00316 -0.00499 D84 3.13278 0.00015 0.00160 0.01550 0.01714 -3.13327 D85 -3.14061 -0.00006 -0.00407 -0.00551 -0.00957 3.13301 D86 -0.00599 0.00012 0.00067 0.01005 0.01072 0.00473 D87 -1.02633 -0.00003 0.00029 -0.00232 -0.00204 -1.02837 D88 0.21352 -0.00003 0.00046 -0.00267 -0.00221 0.21131 D89 1.63735 -0.00005 0.00062 -0.00085 -0.00023 1.63712 D90 2.87720 -0.00005 0.00080 -0.00120 -0.00040 2.87680 D91 1.03557 0.00003 0.00046 0.00102 0.00147 1.03705 D92 -0.20417 0.00003 0.00057 0.00144 0.00201 -0.20216 D93 -1.62792 0.00004 0.00021 -0.00072 -0.00052 -1.62844 D94 -2.86767 0.00003 0.00031 -0.00029 0.00001 -2.86765 D95 0.00103 -0.00004 -0.00029 -0.01637 -0.01660 -0.01557 D96 3.11386 0.00012 0.00213 0.01425 0.01643 3.13029 D97 -3.13368 -0.00021 -0.00492 -0.03173 -0.03662 3.11288 D98 -0.02085 -0.00006 -0.00250 -0.00111 -0.00359 -0.02444 D99 -1.02700 -0.00002 -0.00078 -0.00088 -0.00164 -1.02864 D100 0.21523 -0.00006 -0.00130 0.00121 -0.00007 0.21516 D101 1.62978 -0.00002 0.00124 -0.00039 0.00086 1.63065 D102 2.87202 -0.00006 0.00072 0.00170 0.00243 2.87445 D103 1.03305 0.00003 0.00089 0.00128 0.00215 1.03520 D104 -0.20662 0.00005 0.00070 0.00235 0.00304 -0.20358 D105 -1.62428 0.00004 -0.00134 0.00115 -0.00021 -1.62449 D106 -2.86395 0.00006 -0.00153 0.00222 0.00068 -2.86327 D107 0.00201 0.00007 0.00450 0.01623 0.02075 0.02277 D108 3.13923 -0.00001 0.00142 0.01327 0.01468 -3.12927 D109 -3.10991 -0.00009 0.00196 -0.01532 -0.01332 -3.12323 D110 0.02731 -0.00017 -0.00112 -0.01829 -0.01940 0.00792 D111 2.70182 -0.00009 -0.00072 -0.01016 -0.01087 2.69095 D112 -0.46925 0.00007 0.00180 0.02118 0.02298 -0.44627 D113 -1.67102 -0.00007 0.00208 -0.00504 -0.00295 -1.67397 D114 0.99219 -0.00007 0.00292 -0.00422 -0.00130 0.99089 D115 0.23008 0.00001 -0.00036 -0.00019 -0.00055 0.22954 D116 2.89330 0.00000 0.00048 0.00063 0.00111 2.89440 D117 1.67415 -0.00001 -0.00087 0.00138 0.00053 1.67468 D118 -0.30864 0.00000 -0.00103 0.00160 0.00059 -0.30806 D119 -0.99657 0.00008 -0.00147 0.00284 0.00138 -0.99519 D120 -0.22909 -0.00003 0.00072 -0.00130 -0.00058 -0.22967 D121 -2.21189 -0.00001 0.00056 -0.00109 -0.00053 -2.21241 D122 -2.89981 0.00006 0.00011 0.00015 0.00027 -2.89954 D123 0.36173 -0.00005 0.00138 -0.00314 -0.00176 0.35996 D124 -1.65425 -0.00004 0.00213 -0.00447 -0.00234 -1.65659 D125 1.05929 -0.00009 0.00115 -0.00321 -0.00206 1.05723 D126 2.22360 -0.00001 0.00079 -0.00130 -0.00052 2.22308 D127 0.20762 0.00000 0.00153 -0.00263 -0.00110 0.20652 D128 2.92116 -0.00005 0.00056 -0.00137 -0.00082 2.92035 D129 1.67385 0.00000 -0.00154 0.00294 0.00139 1.67524 D130 -0.33317 0.00003 -0.00190 0.00371 0.00181 -0.33136 D131 -1.03319 0.00006 -0.00209 0.00420 0.00210 -1.03108 D132 -0.19982 -0.00002 -0.00067 0.00093 0.00026 -0.19956 D133 -2.20684 0.00002 -0.00103 0.00170 0.00068 -2.20616 D134 -2.90686 0.00004 -0.00122 0.00219 0.00098 -2.90588 D135 -1.66173 -0.00003 0.00170 -0.00356 -0.00183 -1.66356 D136 0.35508 -0.00005 -0.00006 -0.00103 -0.00110 0.35398 D137 1.05630 -0.00006 -0.00093 0.00022 -0.00069 1.05560 D138 0.19724 -0.00001 0.00331 -0.00508 -0.00179 0.19545 D139 2.21405 -0.00003 0.00155 -0.00256 -0.00106 2.21299 D140 2.91526 -0.00003 0.00068 -0.00130 -0.00065 2.91461 D141 1.65946 0.00007 -0.00111 0.00384 0.00271 1.66217 D142 -1.06721 0.00006 0.00066 -0.00069 -0.00004 -1.06726 D143 -0.19395 0.00003 -0.00299 0.00528 0.00229 -0.19166 D144 -2.92063 0.00002 -0.00123 0.00074 -0.00046 -2.92108 D145 3.14145 -0.00001 -0.00039 -0.00025 -0.00064 3.14081 D146 -0.00026 0.00001 -0.00083 -0.00057 -0.00141 -0.00166 D147 -0.48119 0.00001 -0.00020 0.00056 0.00035 -0.48084 D148 1.48298 -0.00003 0.00048 -0.00074 -0.00026 1.48273 D149 2.27996 -0.00002 0.00072 -0.00072 0.00000 2.27996 D150 -2.32538 0.00000 -0.00129 0.00205 0.00076 -2.32463 D151 -0.36121 -0.00004 -0.00061 0.00076 0.00015 -0.36106 D152 0.43577 -0.00003 -0.00037 0.00077 0.00040 0.43617 D153 0.35716 -0.00005 -0.00202 0.00390 0.00188 0.35903 D154 1.77883 -0.00001 -0.00192 0.00417 0.00226 1.78109 D155 0.47939 0.00002 -0.00025 0.00148 0.00123 0.48062 D156 -2.27661 -0.00002 -0.00120 0.00107 -0.00014 -2.27675 D157 2.32091 0.00008 0.00092 -0.00082 0.00012 2.32103 D158 -0.43509 0.00004 -0.00003 -0.00123 -0.00125 -0.43634 D159 -0.35228 0.00002 0.00100 0.00586 0.00685 -0.34543 D160 -1.77781 -0.00002 0.00145 0.00369 0.00513 -1.77268 D161 -1.08911 0.00008 -0.00008 -0.00145 -0.00153 -1.09064 D162 1.66122 0.00006 0.00030 -0.00117 -0.00088 1.66034 D163 -0.03266 0.00003 -0.00022 0.00095 0.00073 -0.03193 D164 2.30580 -0.00006 -0.00148 0.00108 -0.00041 2.30539 D165 -2.31657 0.00009 0.00098 0.00038 0.00137 -2.31520 D166 0.02188 0.00000 -0.00028 0.00051 0.00023 0.02211 D167 -0.50012 0.00001 0.00044 -0.00061 -0.00016 -0.50028 D168 1.48934 -0.00002 0.00081 -0.00115 -0.00034 1.48899 D169 2.28778 -0.00002 0.00137 -0.00191 -0.00054 2.28724 D170 -2.34402 -0.00003 -0.00064 0.00089 0.00026 -2.34376 D171 -0.35457 -0.00006 -0.00027 0.00035 0.00007 -0.35449 D172 0.44387 -0.00006 0.00029 -0.00041 -0.00012 0.44375 D173 0.34864 -0.00005 -0.00267 0.00365 0.00099 0.34963 D174 1.76803 0.00000 -0.00263 0.00426 0.00164 1.76967 D175 0.48912 0.00002 -0.00166 0.00306 0.00139 0.49051 D176 -1.51069 -0.00001 -0.00042 0.00061 0.00020 -1.51049 D177 -2.30182 -0.00001 -0.00083 0.00116 0.00033 -2.30149 D178 2.33901 0.00006 -0.00028 0.00102 0.00073 2.33974 D179 0.33920 0.00004 0.00096 -0.00143 -0.00046 0.33874 D180 -0.45193 0.00004 0.00055 -0.00088 -0.00033 -0.45227 D181 -0.34951 0.00006 0.00156 -0.00311 -0.00154 -0.35105 D182 -1.76177 -0.00001 0.00185 -0.00414 -0.00229 -1.76406 D183 -0.49927 -0.00004 0.00203 -0.00394 -0.00188 -0.50115 D184 2.30564 0.00000 0.00093 -0.00066 0.00027 2.30591 D185 -2.34978 -0.00010 0.00121 -0.00241 -0.00118 -2.35096 D186 0.45514 -0.00006 0.00011 0.00087 0.00097 0.45611 D187 0.33992 -0.00001 -0.00074 -0.00526 -0.00599 0.33393 D188 1.75571 0.00004 -0.00153 -0.00330 -0.00482 1.75089 D189 0.49589 0.00000 -0.00259 0.00375 0.00113 0.49702 D190 -1.50356 0.00002 -0.00028 0.00046 0.00017 -1.50338 D191 -2.29781 0.00000 -0.00093 0.00096 0.00002 -2.29779 D192 2.34598 0.00005 -0.00158 0.00260 0.00100 2.34698 D193 0.34653 0.00007 0.00073 -0.00068 0.00005 0.34657 D194 -0.44773 0.00005 0.00008 -0.00018 -0.00011 -0.44783 D195 -0.35183 0.00005 0.00212 -0.00351 -0.00139 -0.35321 D196 -1.76234 0.00000 0.00221 -0.00366 -0.00145 -1.76379 D197 -0.01582 0.00001 0.00146 -0.00197 -0.00051 -0.01634 D198 2.33101 -0.00008 -0.00181 0.00070 -0.00111 2.32989 D199 -2.33891 0.00009 0.00280 -0.00225 0.00056 -2.33835 D200 0.00792 -0.00001 -0.00047 0.00043 -0.00004 0.00788 D201 1.13698 -0.00008 -0.00254 0.00497 0.00244 1.13942 D202 -1.67907 -0.00006 -0.00052 0.00148 0.00096 -1.67811 Item Value Threshold Converged? Maximum Force 0.000833 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.044195 0.001800 NO RMS Displacement 0.010246 0.001200 NO Predicted change in Energy=-3.940533D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.268623 -0.738124 2.151731 2 6 0 0.317506 0.929271 -3.405409 3 52 0 0.640559 0.296067 5.946728 4 6 0 1.110249 0.450141 -4.473425 5 48 0 3.517445 0.469457 6.260186 6 6 0 1.853357 -0.744596 -4.325563 7 48 0 -0.784270 2.819134 6.057642 8 6 0 1.785087 -1.464401 -3.126771 9 48 0 -0.631878 -1.908614 7.340631 10 6 0 0.976927 -0.997349 -2.054177 11 52 0 3.251193 -0.749852 1.756688 12 6 0 0.253563 0.217219 -2.202715 13 52 0 -1.276213 1.690854 1.464929 14 16 0 0.906292 -1.966549 -0.536253 15 52 0 -1.129414 -3.274898 2.788919 16 6 0 1.148725 1.242622 -5.729556 17 52 0 5.057730 2.674755 5.242719 18 8 0 0.526208 2.299634 -5.935716 19 52 0 5.202701 -1.849710 6.454920 20 8 0 1.973750 0.683760 -6.698490 21 48 0 4.188962 -2.582602 3.763203 22 1 0 -0.239183 1.852189 -3.536779 23 48 0 4.045088 1.892551 2.568024 24 1 0 2.473850 -1.090881 -5.144638 25 1 0 2.356974 -2.378354 -2.999321 26 52 0 -3.648589 2.973158 5.973610 27 52 0 0.311150 5.254750 4.996444 28 1 0 -0.356645 0.586395 -1.384118 29 52 0 0.618428 -4.477834 7.610146 30 52 0 -3.481680 -2.241153 7.398532 31 1 0 1.972011 1.235539 -7.513024 32 48 0 0.400144 3.823166 2.400365 33 48 0 -3.441027 1.595472 3.349726 34 48 0 -3.296393 -2.377224 4.435464 35 48 0 0.663475 -4.531459 4.635531 36 48 0 3.062091 4.602405 4.473714 37 48 0 3.335789 -4.016261 6.798927 38 52 0 3.093341 4.394727 1.501852 39 52 0 3.401659 -5.331494 4.112814 40 48 0 -4.486773 0.247193 6.364207 41 52 0 -5.375811 -0.528105 3.633304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.802102 0.000000 3 Te 3.950935 9.379113 0.000000 4 C 6.783288 1.413742 10.431871 0.000000 5 Cd 5.375175 10.191896 2.899103 11.000244 0.000000 6 C 6.668340 2.450991 10.395856 1.414733 10.784303 7 Cd 5.386911 9.712612 2.899708 10.959229 4.905789 8 C 5.539830 2.821542 9.313300 2.436053 9.739395 9 Cd 5.394964 11.154923 2.902186 12.172537 4.903006 10 C 4.273003 2.443875 8.111754 2.822369 8.816710 11 Te 3.008641 6.170350 5.046364 6.696113 4.673232 12 C 4.458038 1.399135 8.159007 2.438091 9.073987 13 Te 2.959417 5.180747 5.070105 6.519097 6.889518 14 S 3.023393 4.118797 6.871615 4.624209 7.677489 15 Te 2.965761 7.624848 5.084914 8.463666 6.903853 16 C 8.173899 2.488127 11.725605 1.485723 12.245919 17 Te 6.643606 10.015316 5.066082 10.720773 2.875944 18 O 8.642981 2.885118 12.050718 2.428996 12.690038 19 Te 6.640647 11.349623 5.067125 11.893956 2.873420 20 O 9.124451 3.694293 12.721212 2.398150 13.052057 21 Cd 4.622554 8.871889 5.064157 9.301508 4.000115 22 H 6.271103 1.085789 9.650511 2.159632 10.583229 23 Cd 4.621194 7.106664 5.055217 7.763751 3.991950 24 H 7.630496 3.428666 11.327090 2.164413 11.558276 25 H 5.795248 3.907009 9.493703 3.424572 9.756802 26 Te 6.612482 10.386211 5.056118 11.753838 7.596228 27 Te 6.633908 9.449917 5.059652 10.649002 5.897152 28 H 3.827210 2.158161 7.404053 3.422596 8.570743 29 Te 6.625865 12.274762 5.055451 13.059078 5.890873 30 Te 6.622144 11.883204 5.053522 13.010467 7.591509 31 H 10.010213 4.438884 13.558034 3.255556 13.880798 32 Cd 4.569954 6.487563 5.007485 7.689639 5.988584 33 Cd 4.543387 7.759010 5.009213 9.122916 7.626207 34 Cd 4.539981 9.245132 4.992995 10.333480 7.606681 35 Cd 4.551326 9.726046 5.002477 10.391777 5.982794 36 Cd 6.458818 9.116208 5.155398 10.054964 4.525493 37 Cd 6.461434 11.734428 5.156228 12.327518 4.521605 38 Te 5.894704 6.617843 6.524728 7.429424 6.182989 39 Te 5.895830 10.258306 6.531184 10.601951 6.186731 40 Cd 6.428810 10.908332 5.144532 12.199267 8.007979 41 Te 5.839418 9.169584 6.498300 10.428087 9.326610 6 7 8 9 10 6 C 0.000000 7 Cd 11.290182 0.000000 8 C 1.399958 10.454841 0.000000 9 Cd 11.984633 4.901111 10.752002 0.000000 10 C 2.447695 9.136135 1.421871 9.575024 0.000000 11 Te 6.240813 6.893535 5.148613 6.899376 4.444798 12 C 2.826821 8.722417 2.455054 9.817262 1.421441 13 Te 7.018221 4.754791 6.356957 6.920637 4.968620 14 S 4.092550 8.321071 2.781225 8.025873 1.802340 15 Te 8.118818 6.923937 6.838684 4.778322 5.751476 16 C 2.533128 12.048233 3.808861 13.562103 4.307598 17 Te 10.654200 5.900332 9.893996 7.601325 9.131374 18 O 3.690699 12.075921 4.862398 13.975404 5.112689 19 Te 11.342759 7.602615 10.180243 5.901717 9.538785 20 O 2.772269 13.224424 4.172214 14.512292 5.038792 21 Cd 8.617509 7.692610 7.382461 6.040923 6.831699 22 H 3.426981 9.658417 3.907115 11.515898 3.434661 23 Cd 7.699335 6.029817 6.986230 7.687694 6.255387 24 H 1.084347 12.304253 2.164648 12.891710 3.435182 25 H 2.163727 10.904581 1.085637 10.773509 2.169101 26 Te 12.254227 2.869687 11.490591 5.899236 10.079965 27 Te 11.192425 2.873727 10.644534 7.595939 9.446865 28 H 3.912512 7.781245 3.439421 9.078661 2.176152 29 Te 12.566753 7.591019 11.212638 2.869982 10.278202 30 Te 12.967526 5.889017 11.795091 2.869723 10.525205 31 H 3.754320 13.938000 5.154011 15.404448 5.981220 32 Cd 8.259201 3.973234 7.773395 7.637054 6.588853 33 Cd 9.613350 3.986040 8.866798 6.008100 7.446020 34 Cd 10.292765 5.995362 9.156532 3.969791 7.891816 35 Cd 9.800886 7.625588 8.421293 3.984323 7.572343 36 Cd 10.367196 4.525856 9.808377 8.016108 8.849775 37 Cd 11.689982 8.015424 10.365141 4.525262 9.646529 38 Te 7.868225 6.186565 7.580571 9.364865 6.796987 39 Te 9.728467 9.366808 8.365363 6.197123 7.918075 40 Cd 12.468042 4.518561 11.504105 4.523398 10.112868 41 Te 10.754130 6.177675 9.892104 6.176972 8.539608 11 12 13 14 15 11 Te 0.000000 12 C 5.059435 0.000000 13 Te 5.151657 4.238328 0.000000 14 S 3.498070 2.823471 4.705810 0.000000 15 Te 5.160530 6.246913 5.141321 4.112499 0.000000 16 C 8.027090 3.780394 7.605384 6.109660 9.907690 17 Te 5.209983 9.195324 7.440336 8.495449 8.927500 18 O 8.711945 4.283233 7.641261 6.891950 10.485025 19 Te 5.204945 10.184341 8.911337 8.206661 7.454288 20 O 8.670475 4.836186 8.844089 6.792405 10.738320 21 Cd 2.874802 7.675842 7.308394 5.444334 5.451020 22 H 6.853768 2.166945 5.110631 4.989792 8.191092 23 Cd 2.875904 6.319995 5.438174 5.863550 7.316200 24 H 6.953335 3.910974 8.092429 4.945831 8.983027 25 H 5.106003 3.434519 7.048973 2.888038 6.816334 26 Te 8.902259 9.469650 5.253634 9.355531 7.451624 27 Te 7.429341 8.786804 5.262383 9.116583 8.927669 28 H 4.966559 1.085700 3.191004 2.971768 5.737682 29 Te 7.422417 10.884342 8.911008 8.529551 5.267470 30 Te 8.909880 10.591486 7.452007 9.071413 5.277340 31 H 9.565858 5.673572 9.558342 7.750125 11.665886 32 Cd 5.427272 5.849161 2.869141 6.511582 7.271384 33 Cd 7.268020 6.810226 2.871929 6.832863 5.420199 34 Cd 7.259137 7.962333 5.427197 6.522974 2.865786 35 Cd 5.411523 8.335441 7.247916 5.777982 2.864153 36 Cd 6.005385 8.467136 6.029163 8.538056 9.080702 37 Cd 6.008391 10.414031 9.071563 7.994289 6.047133 38 Te 5.153304 6.264162 5.138608 7.028718 8.849369 39 Te 5.154164 8.976894 8.843480 6.258078 5.149069 40 Cd 9.060874 9.791008 6.032808 9.033391 6.038184 41 Te 8.831537 8.142756 5.141238 7.675881 5.127353 16 17 18 19 20 16 C 0.000000 17 Te 11.735508 0.000000 18 O 1.243907 12.067842 0.000000 19 Te 13.208281 4.686281 13.878562 0.000000 20 O 1.389900 12.492696 2.299620 13.778853 0.000000 21 Cd 10.676510 5.530238 11.459539 2.968188 11.181382 22 H 2.665733 10.286569 2.557523 11.964623 4.032209 23 Cd 8.812557 2.965010 9.212047 5.518382 9.571828 24 H 2.746511 11.346965 3.989324 11.940360 2.411204 25 H 4.693135 10.037889 5.818736 9.887381 4.817391 26 Te 12.766091 8.742039 12.637824 10.091434 14.051126 27 Te 11.482412 5.408054 11.326565 8.748015 12.666083 28 H 4.645386 8.808613 4.942839 9.914204 5.803685 29 Te 14.524204 8.744807 15.147044 5.408987 15.271412 30 Te 14.350054 10.086388 14.645275 8.744262 15.396196 31 H 1.964333 13.202347 2.389675 14.664909 0.983833 32 Cd 8.562430 5.575924 8.475098 8.466728 9.753013 33 Cd 10.179573 8.773663 10.121967 9.809462 11.450662 34 Cd 11.670048 9.796200 12.001944 8.751633 12.692871 35 Cd 11.874785 8.462133 12.587054 5.577324 12.544934 36 Cd 10.911272 2.879198 10.958544 7.080761 11.889424 37 Cd 13.762340 7.082130 14.489838 2.880564 14.357076 38 Te 8.124688 4.561931 8.142296 8.244712 9.070301 39 Te 12.048525 8.253440 12.941224 4.566403 12.454175 40 Cd 13.379418 9.912030 13.439888 9.914189 14.579540 41 Te 11.548515 11.032104 11.592932 11.027832 12.736978 21 22 23 24 25 21 Cd 0.000000 22 H 9.621101 0.000000 23 Cd 4.634236 7.458232 0.000000 24 H 9.193284 4.313632 8.417529 0.000000 25 H 7.009253 4.992633 7.217041 2.504722 0.000000 26 Te 9.857970 10.165044 8.482829 13.327270 12.050683 27 Te 8.830764 9.203053 5.580672 12.156720 11.241972 28 H 7.563068 2.499996 6.058111 4.996646 4.331552 29 Te 5.580285 12.847515 8.817414 13.326611 10.954047 30 Te 8.495349 12.118179 9.852591 13.932788 11.925773 31 H 12.109763 4.591313 10.312945 3.357577 5.794992 32 Cd 7.566130 6.288337 4.128074 9.239869 8.452493 33 Cd 8.708846 7.598794 7.532678 10.693759 9.471985 34 Cd 7.518288 9.528438 8.695726 11.257387 9.340053 35 Cd 4.121658 10.409246 7.548364 10.524578 8.111397 36 Cd 7.307462 9.090111 3.455612 11.192508 10.250583 37 Cd 3.463943 12.411525 7.301898 12.326782 9.982309 38 Te 7.416011 6.554237 2.881567 8.640109 8.165624 39 Te 2.880708 11.107534 7.415335 10.224678 7.771413 40 Cd 9.489011 10.892546 9.482133 13.516443 11.891426 41 Te 9.783799 9.135690 9.785077 11.789239 10.354279 26 27 28 29 30 26 Te 0.000000 27 Te 4.673333 0.000000 28 H 8.406527 7.934170 0.000000 29 Te 8.740879 10.082115 10.367930 0.000000 30 Te 5.408078 8.737514 9.741449 4.675298 0.000000 31 H 14.713931 13.243840 6.588438 16.222980 16.253758 32 Cd 5.466519 2.965970 5.037036 9.802859 8.765055 33 Cd 2.970836 5.493708 5.739419 8.456678 5.578008 34 Cd 5.578219 8.460265 7.161892 5.460494 2.971972 35 Cd 8.758061 9.799198 7.966759 2.975440 5.482881 36 Cd 7.066637 2.875148 7.882277 9.912589 9.910085 37 Cd 9.915375 9.917108 10.088644 2.873182 7.070249 38 Te 8.214079 4.548890 5.893608 11.052547 11.047020 39 Te 11.051507 11.063480 8.908564 4.550434 8.229612 40 Cd 2.878542 7.068696 8.786897 7.066918 2.876092 41 Te 4.551832 8.224420 7.183917 8.206494 4.549639 31 32 33 34 35 31 H 0.000000 32 Cd 10.365417 0.000000 33 Cd 12.142070 4.540760 0.000000 34 Cd 13.548967 7.500056 4.120929 0.000000 35 Cd 13.511399 8.652460 7.485955 4.512351 0.000000 36 Cd 12.498238 3.462940 7.252279 9.441769 9.444947 37 Cd 15.305987 9.456319 9.450597 7.228986 3.476633 38 Te 9.617995 2.896086 7.344960 9.761870 9.767343 39 Te 13.428697 9.785160 9.766653 7.327737 2.900163 40 Cd 15.338522 7.237512 3.463890 3.467653 7.235253 41 Te 13.466311 7.335894 2.886760 2.895977 7.314662 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.931010 0.000000 38 Te 2.979274 9.942963 0.000000 39 Te 9.946251 2.991552 10.075294 0.000000 40 Cd 8.917801 8.919557 9.914770 9.920579 0.000000 41 Te 9.910934 9.903554 10.025163 10.017308 2.974779 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.527037 -0.033584 2.033252 2 6 0 -4.925456 0.685367 5.748278 3 52 0 0.726591 0.078240 -1.711852 4 6 0 -5.470001 -0.233581 6.674384 5 48 0 -0.282258 -2.422912 -2.775459 6 6 0 -4.779410 -1.430881 6.976090 7 48 0 -0.544972 2.475658 -2.733529 8 6 0 -3.544013 -1.694340 6.372545 9 48 0 3.609873 0.232624 -1.419392 10 6 0 -2.982299 -0.766970 5.452665 11 52 0 -1.840250 -2.708942 1.621125 12 6 0 -3.695151 0.421462 5.136490 13 52 0 -2.137562 2.432603 1.746409 14 16 0 -1.381279 -1.140409 4.713945 15 52 0 2.217948 0.088624 3.149433 16 6 0 -6.780499 0.089095 7.295550 17 52 0 -3.051070 -2.818410 -3.445023 18 8 0 -7.447070 1.117381 7.081968 19 52 0 0.916583 -4.964160 -2.174309 20 8 0 -7.221983 -0.894594 8.172630 21 48 0 0.302965 -4.371428 0.668626 22 1 0 -5.475041 1.594788 5.525013 23 48 0 -3.619106 -2.248647 -0.591256 24 1 0 -5.217234 -2.137447 7.672425 25 1 0 -3.008850 -2.613375 6.590683 26 52 0 0.348153 5.110202 -2.028821 27 52 0 -3.344536 2.581202 -3.373534 28 1 0 -3.278250 1.128992 4.426322 29 52 0 5.195450 -2.030454 -0.644011 30 52 0 4.936639 2.637330 -0.587294 31 1 0 -8.089869 -0.644604 8.562768 32 48 0 -3.795019 1.875196 -0.528257 33 48 0 -0.201452 4.322054 0.782340 34 48 0 3.288073 2.422366 1.876167 35 48 0 3.531210 -2.083103 1.821911 36 48 0 -4.172933 -0.170939 -3.296373 37 48 0 3.395091 -4.256245 -0.888422 38 52 0 -5.717034 -0.279718 -0.750789 39 52 0 2.816328 -4.889468 1.977489 40 48 0 2.886599 4.647772 -0.752712 41 52 0 2.236099 5.110104 2.113018 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0102532 0.0098560 0.0079802 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3916.1814066661 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15856 LenP2D= 42222. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7623 S= 0.5061 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) = -1160.84949386 A.U. after 14 cycles Convg = 0.3028D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7623 S= 0.5061 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7623, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15856 LenP2D= 42222. 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 -0.000183044 -0.000573260 -0.001235195 2 6 -0.001169756 -0.000155252 0.000431158 3 52 0.000182093 0.000250677 0.000796160 4 6 0.001521237 0.000292470 -0.000432361 5 48 0.000039719 -0.000001370 -0.000010315 6 6 0.000013696 -0.000456199 -0.000056919 7 48 -0.000054468 0.000070700 -0.000045241 8 6 0.000255211 0.000315972 -0.000411643 9 48 -0.000060808 -0.000034007 -0.000019312 10 6 0.001523705 0.001374232 0.001126240 11 52 0.000016278 0.000195096 0.000123811 12 6 -0.000796934 -0.000656617 -0.000327076 13 52 -0.000022452 0.000106344 0.000237348 14 16 -0.000371356 0.000063668 0.000118204 15 52 -0.000053188 0.000123670 0.000218161 16 6 -0.000020066 0.000228623 -0.000286341 17 52 -0.000012466 -0.000102655 -0.000021725 18 8 -0.000030326 -0.000092727 0.000060098 19 52 -0.000063097 -0.000026171 -0.000081272 20 8 -0.000075475 -0.000248458 0.000246894 21 48 -0.000075665 -0.000330215 0.000076521 22 1 0.000082998 0.000117349 0.000128658 23 48 0.000003484 0.000027965 -0.000027981 24 1 -0.000224213 -0.000221559 -0.000203837 25 1 -0.000470831 -0.000341635 -0.000238193 26 52 0.000089944 -0.000011278 -0.000087140 27 52 -0.000060975 -0.000106102 -0.000011943 28 1 -0.000122567 -0.000094262 -0.000017768 29 52 0.000002325 0.000013248 -0.000099335 30 52 0.000110382 -0.000057707 -0.000029238 31 1 -0.000074012 0.000005883 0.000221247 32 48 0.000127003 -0.000091732 -0.000127207 33 48 -0.000081870 -0.000060799 0.000039389 34 48 -0.000074688 0.000095901 -0.000122052 35 48 0.000362419 -0.000103982 -0.000037618 36 48 0.000049811 0.000191072 0.000184384 37 48 0.000013387 -0.000288148 -0.000645589 38 52 0.000024022 0.000079757 -0.000174231 39 52 -0.000111438 0.000487068 0.000688449 40 48 -0.000175357 0.000026198 0.000028283 41 52 -0.000032663 -0.000011759 0.000024529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001523705 RMS 0.000372476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001031146 RMS 0.000157538 Search for a local minimum. Step number 33 out of a maximum of 100 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 24 25 26 27 28 29 30 31 32 33 DE= 3.21D-05 DEPred=-3.94D-05 R=-8.14D-01 Trust test=-8.14D-01 RLast= 8.83D-02 DXMaxT set to 4.34D-01 ITU= -1 1 0 1 0 -1 0 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00166 0.00222 0.00365 0.00618 0.00842 Eigenvalues --- 0.00984 0.01202 0.01258 0.01316 0.01350 Eigenvalues --- 0.01436 0.01503 0.01689 0.01801 0.02030 Eigenvalues --- 0.02047 0.02238 0.02241 0.02278 0.02380 Eigenvalues --- 0.02472 0.02517 0.02585 0.02655 0.02729 Eigenvalues --- 0.02856 0.02966 0.03033 0.03200 0.03370 Eigenvalues --- 0.03401 0.03709 0.04042 0.04819 0.05087 Eigenvalues --- 0.05233 0.05547 0.05608 0.05706 0.05858 Eigenvalues --- 0.06208 0.06240 0.06319 0.06488 0.06645 Eigenvalues --- 0.06734 0.06765 0.06867 0.06890 0.07064 Eigenvalues --- 0.07097 0.07144 0.07263 0.07392 0.07433 Eigenvalues --- 0.07499 0.07646 0.07729 0.07760 0.07822 Eigenvalues --- 0.07882 0.08002 0.08127 0.08189 0.08285 Eigenvalues --- 0.08357 0.08469 0.08677 0.08810 0.08965 Eigenvalues --- 0.09091 0.09755 0.09867 0.10028 0.10449 Eigenvalues --- 0.10901 0.11564 0.11626 0.12172 0.12397 Eigenvalues --- 0.12858 0.14383 0.14846 0.15186 0.15458 Eigenvalues --- 0.15758 0.15799 0.16012 0.16086 0.16175 Eigenvalues --- 0.16671 0.17780 0.20005 0.21098 0.21776 Eigenvalues --- 0.22080 0.23118 0.24046 0.24519 0.25103 Eigenvalues --- 0.25473 0.25708 0.27545 0.27728 0.28470 Eigenvalues --- 0.28692 0.33156 0.35762 0.37059 0.37191 Eigenvalues --- 0.37246 0.37433 0.41337 0.44760 0.54701 Eigenvalues --- 0.60935 0.84617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-3.01951535D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.37034 0.98902 -0.12458 -0.19667 -0.03811 Iteration 1 RMS(Cart)= 0.01054218 RMS(Int)= 0.00004542 Iteration 2 RMS(Cart)= 0.00008228 RMS(Int)= 0.00001588 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001588 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 7.46619 0.00053 -0.00911 0.06438 0.05526 7.52145 R2 5.68551 0.00002 -0.00053 0.00392 0.00342 5.68893 R3 5.59249 0.00004 -0.00038 0.00151 0.00117 5.59366 R4 5.71339 -0.00038 0.00173 -0.00845 -0.00672 5.70667 R5 5.60448 -0.00009 -0.00027 0.00170 0.00143 5.60591 R6 2.67159 0.00103 -0.00173 0.00114 -0.00059 2.67100 R7 2.64398 -0.00009 -0.00074 0.00076 0.00002 2.64400 R8 2.05184 0.00004 0.00010 -0.00049 -0.00039 2.05146 R9 5.47851 -0.00004 0.00040 -0.00627 -0.00588 5.47263 R10 5.47965 -0.00001 0.00037 -0.00621 -0.00585 5.47380 R11 5.48434 -0.00002 0.00018 -0.00756 -0.00738 5.47696 R12 2.67346 0.00007 -0.00114 0.00054 -0.00060 2.67285 R13 2.80761 -0.00026 0.00020 -0.00035 -0.00015 2.80746 R14 5.43475 0.00000 -0.00029 0.00046 0.00016 5.43491 R15 5.42998 0.00000 -0.00017 -0.00018 -0.00035 5.42962 R16 2.64554 -0.00027 0.00027 -0.00018 0.00008 2.64562 R17 2.04912 0.00010 -0.00001 -0.00016 -0.00017 2.04895 R18 5.42292 0.00002 -0.00027 0.00053 0.00026 5.42318 R19 5.43056 -0.00003 -0.00010 -0.00019 -0.00031 5.43025 R20 2.68695 0.00046 -0.00031 0.00087 0.00056 2.68750 R21 2.05156 0.00001 -0.00003 -0.00029 -0.00032 2.05124 R22 5.42348 0.00001 -0.00032 0.00032 0.00001 5.42349 R23 5.42299 0.00000 -0.00043 0.00083 0.00039 5.42338 R24 2.68613 -0.00023 0.00014 0.00019 0.00033 2.68646 R25 3.40593 -0.00014 0.00022 -0.00086 -0.00063 3.40530 R26 5.43259 0.00009 0.00001 -0.00091 -0.00091 5.43168 R27 5.43467 0.00005 -0.00009 -0.00081 -0.00091 5.43376 R28 2.05168 0.00002 -0.00005 -0.00014 -0.00019 2.05149 R29 5.42189 0.00005 -0.00026 0.00028 0.00003 5.42192 R30 5.42716 0.00007 -0.00022 0.00055 0.00031 5.42747 R31 5.41555 0.00003 -0.00028 0.00073 0.00047 5.41602 R32 5.41246 0.00007 -0.00003 0.00046 0.00043 5.41289 R33 2.35064 -0.00007 0.00008 0.00029 0.00036 2.35101 R34 2.62653 -0.00032 0.00015 -0.00049 -0.00034 2.62619 R35 5.60306 0.00013 -0.00080 0.00596 0.00516 5.60822 R36 5.44090 0.00003 -0.00040 -0.00087 -0.00126 5.43964 R37 5.60906 -0.00041 -0.00142 0.00485 0.00344 5.61250 R38 5.44348 0.00007 -0.00044 -0.00036 -0.00080 5.44267 R39 1.85918 -0.00018 0.00033 -0.00067 -0.00034 1.85884 R40 5.44375 -0.00028 0.00058 -0.00097 -0.00040 5.44335 R41 7.80093 -0.00005 0.00097 -0.00090 0.00006 7.80098 R42 5.44537 0.00009 0.00113 -0.00222 -0.00109 5.44428 R43 5.61407 -0.00003 -0.00042 0.00245 0.00203 5.61609 R44 5.43966 0.00006 -0.00054 0.00010 -0.00044 5.43922 R45 5.60487 0.00014 -0.00052 0.00456 0.00403 5.60890 R46 5.43324 0.00000 -0.00035 -0.00036 -0.00070 5.43254 R47 5.62277 -0.00041 -0.00104 0.00246 0.00142 5.62419 R48 5.42953 0.00008 -0.00051 -0.00001 -0.00052 5.42901 R49 5.61621 0.00004 -0.00084 0.00440 0.00357 5.61978 R50 5.43503 0.00009 -0.00049 -0.00063 -0.00113 5.43390 R51 5.47281 0.00008 0.00081 -0.00063 0.00017 5.47298 R52 7.78743 -0.00008 0.00034 0.00550 0.00583 7.79326 R53 5.45519 0.00005 0.00038 -0.00085 -0.00046 5.45472 R54 5.47260 0.00002 0.00081 -0.00102 -0.00021 5.47239 R55 5.48051 -0.00030 0.00066 0.00048 0.00113 5.48165 A1 1.60462 -0.00006 0.00079 -0.00861 -0.00782 1.59680 A2 1.62804 -0.00004 0.00071 -0.00660 -0.00591 1.62213 A3 2.79481 -0.00015 0.00048 -0.00417 -0.00376 2.79105 A4 1.63274 -0.00002 0.00043 -0.00284 -0.00240 1.63034 A5 2.08313 0.00001 0.00026 -0.00256 -0.00238 2.08075 A6 1.23724 -0.00007 0.00010 0.00040 0.00049 1.23773 A7 2.08539 -0.00002 -0.00032 0.00289 0.00253 2.08793 A8 1.81033 0.00016 -0.00056 0.00477 0.00413 1.81446 A9 2.10114 0.00002 -0.00027 0.00284 0.00252 2.10367 A10 1.51367 0.00002 -0.00140 0.01208 0.01075 1.52441 A11 2.09732 -0.00008 0.00048 -0.00062 -0.00018 2.09714 A12 2.07620 0.00012 -0.00045 0.00047 -0.00003 2.07617 A13 2.10965 -0.00005 0.00012 0.00014 0.00021 2.10986 A14 1.78537 -0.00002 0.00055 0.00062 0.00116 1.78653 A15 1.79081 -0.00004 0.00083 -0.00184 -0.00101 1.78980 A16 1.79386 -0.00007 0.00105 -0.00226 -0.00122 1.79264 A17 2.01687 0.00006 -0.00069 0.00173 0.00105 2.01792 A18 2.01372 0.00001 -0.00049 0.00054 0.00005 2.01377 A19 2.01217 0.00003 -0.00053 0.00018 -0.00035 2.01182 A20 2.09646 0.00007 0.00016 0.00053 0.00070 2.09716 A21 2.06288 0.00009 -0.00008 -0.00001 -0.00008 2.06279 A22 2.12376 -0.00015 -0.00001 -0.00053 -0.00053 2.12323 A23 2.14014 0.00000 -0.00004 0.00047 0.00043 2.14057 A24 2.14249 -0.00004 -0.00029 0.00111 0.00081 2.14331 A25 1.90579 0.00002 0.00026 -0.00235 -0.00209 1.90370 A26 2.09219 -0.00023 0.00022 -0.00016 0.00003 2.09222 A27 2.08439 0.00012 -0.00029 -0.00023 -0.00053 2.08386 A28 2.10660 0.00012 0.00014 0.00038 0.00050 2.10710 A29 2.13653 -0.00001 -0.00028 0.00170 0.00141 2.13794 A30 2.13653 -0.00005 -0.00009 0.00066 0.00057 2.13709 A31 1.90093 0.00005 0.00012 -0.00220 -0.00208 1.89885 A32 2.09993 0.00020 -0.00029 -0.00007 -0.00039 2.09954 A33 2.10330 -0.00012 0.00024 0.00000 0.00023 2.10353 A34 2.07988 -0.00008 0.00018 0.00007 0.00023 2.08012 A35 2.13430 -0.00003 -0.00022 -0.00023 -0.00045 2.13385 A36 2.13308 0.00001 -0.00028 0.00145 0.00117 2.13424 A37 1.90392 0.00001 0.00018 -0.00275 -0.00259 1.90133 A38 2.08413 0.00015 -0.00016 0.00037 0.00022 2.08436 A39 2.07254 -0.00006 -0.00043 -0.00075 -0.00117 2.07137 A40 2.12651 -0.00009 0.00033 0.00039 0.00073 2.12724 A41 1.80721 -0.00003 -0.00011 0.00281 0.00271 1.80992 A42 1.80599 0.00006 -0.00071 0.00690 0.00621 1.81220 A43 1.87424 0.00002 -0.00031 -0.00346 -0.00379 1.87045 A44 2.09604 -0.00010 -0.00007 -0.00001 -0.00010 2.09594 A45 2.09527 0.00008 -0.00004 -0.00009 -0.00016 2.09511 A46 2.09183 0.00002 0.00023 0.00008 0.00029 2.09212 A47 1.80218 -0.00001 -0.00026 0.00299 0.00275 1.80493 A48 1.78638 0.00001 -0.00032 0.00249 0.00219 1.78857 A49 1.82464 0.00010 -0.00050 -0.00273 -0.00324 1.82140 A50 2.13950 0.00028 0.00048 -0.00245 -0.00198 2.13753 A51 1.78437 0.00002 -0.00008 -0.00111 -0.00118 1.78319 A52 1.79128 -0.00001 0.00006 -0.00065 -0.00059 1.79069 A53 1.81350 0.00004 -0.00056 -0.00552 -0.00611 1.80739 A54 2.19004 0.00017 0.00009 -0.00075 -0.00066 2.18938 A55 1.97175 -0.00052 0.00048 -0.00001 0.00047 1.97222 A56 2.12140 0.00035 -0.00056 0.00076 0.00020 2.12159 A57 1.50468 0.00004 -0.00024 0.00012 -0.00014 1.50455 A58 1.80972 0.00001 0.00023 -0.00210 -0.00187 1.80785 A59 1.26502 0.00002 0.00035 -0.00090 -0.00055 1.26447 A60 1.50828 0.00005 -0.00037 0.00141 0.00104 1.50932 A61 1.80805 0.00018 0.00022 -0.00210 -0.00188 1.80617 A62 1.26740 -0.00015 -0.00068 -0.00003 -0.00072 1.26668 A63 1.92901 -0.00028 0.00060 -0.00022 0.00038 1.92939 A64 2.19808 0.00002 0.00052 0.00114 0.00166 2.19974 A65 2.21919 0.00036 -0.00057 -0.00039 -0.00098 2.21821 A66 1.79148 -0.00037 -0.00004 -0.00135 -0.00138 1.79010 A67 2.20330 -0.00005 0.00007 0.00297 0.00306 2.20635 A68 1.74620 -0.00004 0.00026 -0.00300 -0.00276 1.74344 A69 2.21715 -0.00012 -0.00081 -0.00168 -0.00249 2.21465 A70 1.78730 0.00001 -0.00020 0.00063 0.00044 1.78774 A71 1.79004 0.00018 0.00093 -0.00184 -0.00092 1.78912 A72 1.50198 0.00007 -0.00022 0.00004 -0.00018 1.50180 A73 1.80888 0.00006 0.00015 -0.00180 -0.00165 1.80722 A74 1.26719 -0.00001 0.00006 -0.00006 -0.00001 1.26718 A75 1.49630 0.00007 -0.00031 0.00061 0.00029 1.49659 A76 1.81270 0.00006 0.00026 -0.00243 -0.00218 1.81053 A77 1.26887 0.00004 0.00030 0.00012 0.00043 1.26930 A78 1.49958 0.00006 -0.00021 0.00178 0.00157 1.50116 A79 1.81491 0.00017 0.00016 -0.00088 -0.00072 1.81419 A80 1.27272 -0.00014 -0.00054 0.00059 0.00006 1.27278 A81 1.49400 0.00006 -0.00010 0.00024 0.00014 1.49413 A82 1.81267 0.00005 0.00019 -0.00169 -0.00151 1.81117 A83 1.26909 -0.00001 0.00015 -0.00032 -0.00017 1.26892 A84 1.75337 0.00006 -0.00044 0.00273 0.00227 1.75564 A85 2.24792 -0.00010 0.00054 0.00071 0.00126 2.24918 A86 2.20044 -0.00004 -0.00150 0.00330 0.00179 2.20224 A87 1.78921 -0.00001 -0.00021 -0.00016 -0.00036 1.78884 A88 1.77645 0.00016 0.00095 -0.00296 -0.00202 1.77442 A89 2.23559 -0.00006 0.00027 0.00295 0.00322 2.23881 A90 1.75023 0.00000 -0.00001 -0.00137 -0.00139 1.74884 A91 2.20695 0.00003 -0.00069 -0.00252 -0.00322 2.20374 A92 1.78934 0.00001 -0.00014 -0.00065 -0.00076 1.78858 A93 1.77987 0.00002 0.00054 -0.00082 -0.00028 1.77959 A94 2.25792 -0.00008 0.00025 0.00502 0.00527 2.26319 A95 1.74887 0.00002 -0.00029 0.00227 0.00198 1.75085 A96 2.19421 0.00006 -0.00086 -0.00176 -0.00262 2.19158 A97 1.78887 0.00000 -0.00016 -0.00043 -0.00061 1.78826 A98 1.77436 0.00001 0.00056 -0.00136 -0.00082 1.77354 A99 2.24871 0.00000 0.00052 0.00376 0.00429 2.25300 A100 2.20910 0.00038 -0.00053 -0.00082 -0.00135 2.20775 A101 1.77160 -0.00037 -0.00027 -0.00148 -0.00176 1.76983 A102 2.44421 -0.00001 -0.00044 0.00279 0.00235 2.44656 A103 2.44574 -0.00034 -0.00082 0.00110 0.00028 2.44601 A104 1.58747 -0.00005 0.00030 0.00148 0.00177 1.58925 A105 2.44396 -0.00009 -0.00032 0.00086 0.00054 2.44450 D1 -0.00082 -0.00002 0.00037 -0.00285 -0.00248 -0.00330 D2 2.09496 0.00003 0.00014 -0.00142 -0.00128 2.09369 D3 -2.09431 0.00001 0.00029 -0.00282 -0.00252 -2.09684 D4 -2.08742 -0.00002 0.00000 0.00092 0.00090 -2.08651 D5 0.00836 0.00002 -0.00023 0.00235 0.00211 0.01047 D6 2.10227 0.00001 -0.00008 0.00095 0.00087 2.10314 D7 0.51431 -0.00003 0.00304 -0.02836 -0.02529 0.48902 D8 2.61008 0.00001 0.00281 -0.02693 -0.02408 2.58601 D9 -1.57919 0.00000 0.00296 -0.02832 -0.02533 -1.60451 D10 2.08840 -0.00004 0.00016 -0.00094 -0.00079 2.08761 D11 -2.09901 0.00000 -0.00007 0.00049 0.00042 -2.09858 D12 -0.00509 -0.00001 0.00008 -0.00091 -0.00083 -0.00592 D13 0.97882 0.00000 -0.00071 0.00248 0.00178 0.98060 D14 -0.97507 -0.00003 -0.00007 0.00278 0.00271 -0.97236 D15 2.63443 -0.00007 0.00058 -0.01021 -0.00960 2.62483 D16 0.68054 -0.00011 0.00121 -0.00990 -0.00867 0.67187 D17 -1.98463 0.00008 -0.00010 -0.00359 -0.00375 -1.98838 D18 2.34467 0.00004 0.00053 -0.00328 -0.00282 2.34185 D19 -0.68239 0.00006 -0.00163 0.01042 0.00881 -0.67357 D20 -2.63627 0.00003 -0.00099 0.01072 0.00974 -2.62653 D21 0.93656 0.00006 -0.00027 -0.00170 -0.00196 0.93460 D22 -0.95544 -0.00006 0.00045 -0.00049 -0.00004 -0.95548 D23 -0.70539 0.00014 -0.00160 0.01222 0.01059 -0.69480 D24 -2.59739 0.00003 -0.00089 0.01343 0.01250 -2.58488 D25 -2.02421 0.00014 -0.00146 0.00955 0.00815 -2.01606 D26 2.36698 0.00003 -0.00075 0.01076 0.01007 2.37705 D27 2.61304 0.00002 0.00062 -0.00860 -0.00799 2.60505 D28 0.72104 -0.00010 0.00134 -0.00739 -0.00607 0.71497 D29 -2.15532 -0.00001 -0.00423 0.02094 0.01669 -2.13864 D30 -1.60721 0.00000 -0.00139 -0.00648 -0.00784 -1.61505 D31 0.42971 -0.00004 -0.00096 -0.01042 -0.01141 0.41830 D32 2.53289 0.00000 -0.00164 -0.00410 -0.00570 2.52719 D33 0.93933 0.00006 -0.00028 -0.00307 -0.00337 0.93597 D34 -0.93681 0.00001 0.00033 0.00335 0.00368 -0.93313 D35 2.58419 -0.00002 0.00085 -0.01433 -0.01351 2.57068 D36 0.70805 -0.00007 0.00145 -0.00791 -0.00646 0.70158 D37 -0.73446 0.00011 -0.00133 0.00597 0.00465 -0.72981 D38 -2.61061 0.00006 -0.00072 0.01239 0.01169 -2.59891 D39 -2.54963 -0.00009 0.00017 -0.00696 -0.00679 -2.55642 D40 1.85741 -0.00014 0.00078 -0.00054 0.00026 1.85767 D41 -0.01138 0.00031 0.01006 0.00066 0.01072 -0.00066 D42 -3.13920 -0.00006 -0.00468 0.00167 -0.00301 3.14097 D43 3.13354 0.00022 0.00370 0.00000 0.00371 3.13725 D44 0.00572 -0.00014 -0.01105 0.00102 -0.01003 -0.00430 D45 -0.00938 0.00015 0.00684 0.00100 0.00784 -0.00154 D46 -3.14050 0.00006 -0.00028 0.00262 0.00234 -3.13816 D47 3.12882 0.00024 0.01331 0.00167 0.01499 -3.13938 D48 -0.00231 0.00014 0.00620 0.00329 0.00949 0.00718 D49 1.32096 0.00002 -0.00042 0.00138 0.00096 1.32192 D50 -1.31718 0.00006 -0.00031 0.00394 0.00364 -1.31354 D51 -0.60934 0.00006 -0.00144 0.00248 0.00103 -0.60831 D52 3.03570 0.00010 -0.00133 0.00504 0.00371 3.03941 D53 -3.02963 -0.00007 0.00094 -0.00070 0.00023 -3.02939 D54 0.61542 -0.00003 0.00105 0.00186 0.00291 0.61833 D55 1.29414 -0.00003 -0.00015 -0.00137 -0.00153 1.29262 D56 -1.30809 -0.00003 0.00040 -0.00110 -0.00070 -1.30879 D57 -3.06196 -0.00005 0.00070 -0.00102 -0.00031 -3.06227 D58 0.61900 -0.00006 0.00125 -0.00074 0.00051 0.61951 D59 -0.64103 0.00007 -0.00166 0.00231 0.00065 -0.64038 D60 3.03993 0.00006 -0.00111 0.00258 0.00148 3.04140 D61 1.29907 -0.00003 -0.00032 -0.00184 -0.00217 1.29690 D62 -1.29791 0.00001 0.00037 0.00242 0.00279 -1.29512 D63 -0.62850 0.00003 -0.00139 -0.00146 -0.00285 -0.63135 D64 3.05770 0.00007 -0.00070 0.00280 0.00211 3.05981 D65 -3.05075 -0.00011 0.00105 -0.00528 -0.00423 -3.05498 D66 0.63546 -0.00007 0.00175 -0.00102 0.00073 0.63619 D67 0.01858 -0.00040 -0.01504 -0.00235 -0.01740 0.00118 D68 -3.11946 -0.00052 -0.02162 -0.00153 -0.02315 3.14057 D69 -3.13728 -0.00002 0.00022 -0.00340 -0.00318 -3.14045 D70 0.00786 -0.00014 -0.00635 -0.00258 -0.00893 -0.00106 D71 -0.01373 0.00017 0.00727 0.00084 0.00811 -0.00562 D72 3.12694 0.00025 0.00801 0.00076 0.00877 3.13571 D73 -3.14132 -0.00021 -0.00772 0.00186 -0.00585 3.13601 D74 -0.00065 -0.00012 -0.00698 0.00178 -0.00519 -0.00584 D75 -1.05213 -0.00003 0.00067 -0.00162 -0.00094 -1.05306 D76 0.18592 0.00000 0.00093 -0.00219 -0.00126 0.18466 D77 1.64540 -0.00009 0.00044 -0.00310 -0.00265 1.64275 D78 2.88345 -0.00005 0.00071 -0.00368 -0.00297 2.88047 D79 1.04959 -0.00003 -0.00015 -0.00058 -0.00074 1.04885 D80 -0.19219 0.00015 0.00069 -0.00125 -0.00056 -0.19275 D81 -1.64722 0.00001 0.00000 0.00111 0.00110 -1.64612 D82 -2.88900 0.00019 0.00084 0.00043 0.00128 -2.88772 D83 -0.00499 0.00003 0.00312 0.00239 0.00550 0.00051 D84 -3.13327 -0.00027 -0.00724 0.00285 -0.00439 -3.13765 D85 3.13301 0.00015 0.00978 0.00155 0.01133 -3.13885 D86 0.00473 -0.00016 -0.00058 0.00202 0.00144 0.00617 D87 -1.02837 -0.00003 0.00074 -0.00256 -0.00181 -1.03018 D88 0.21131 -0.00003 0.00072 -0.00232 -0.00161 0.20970 D89 1.63712 -0.00005 0.00022 -0.00219 -0.00197 1.63515 D90 2.87680 -0.00005 0.00020 -0.00196 -0.00177 2.87503 D91 1.03705 0.00004 -0.00048 0.00025 -0.00022 1.03683 D92 -0.20216 -0.00001 -0.00065 -0.00045 -0.00110 -0.20326 D93 -1.62844 0.00004 0.00011 -0.00045 -0.00034 -1.62878 D94 -2.86765 -0.00001 -0.00007 -0.00116 -0.00122 -2.86887 D95 -0.01557 0.00042 0.01363 -0.00074 0.01289 -0.00268 D96 3.13029 -0.00033 -0.00891 -0.00471 -0.01362 3.11667 D97 3.11288 0.00072 0.02385 -0.00120 0.02264 3.13553 D98 -0.02444 -0.00003 0.00130 -0.00517 -0.00387 -0.02831 D99 -1.02864 0.00001 0.00047 -0.00008 0.00038 -1.02826 D100 0.21516 -0.00015 -0.00018 0.00118 0.00100 0.21617 D101 1.63065 -0.00003 -0.00025 -0.00279 -0.00305 1.62760 D102 2.87445 -0.00018 -0.00090 -0.00153 -0.00242 2.87203 D103 1.03520 0.00003 -0.00078 0.00017 -0.00060 1.03460 D104 -0.20358 0.00003 -0.00087 0.00016 -0.00071 -0.20429 D105 -1.62449 0.00008 -0.00008 0.00342 0.00336 -1.62113 D106 -2.86327 0.00008 -0.00017 0.00341 0.00325 -2.86002 D107 0.02277 -0.00051 -0.01861 -0.00096 -0.01957 0.00319 D108 -3.12927 -0.00042 -0.01151 -0.00258 -0.01409 3.13983 D109 -3.12323 0.00026 0.00468 0.00313 0.00781 -3.11542 D110 0.00792 0.00035 0.01177 0.00152 0.01330 0.02121 D111 2.69095 0.00033 0.00727 0.00877 0.01603 2.70698 D112 -0.44627 -0.00044 -0.01586 0.00469 -0.01116 -0.45743 D113 -1.67397 -0.00011 0.00116 -0.00701 -0.00585 -1.67982 D114 0.99089 -0.00017 0.00085 -0.00916 -0.00831 0.98258 D115 0.22954 -0.00005 0.00021 0.00055 0.00077 0.23031 D116 2.89440 -0.00011 -0.00011 -0.00160 -0.00169 2.89272 D117 1.67468 0.00000 -0.00031 0.00275 0.00243 1.67711 D118 -0.30806 0.00004 -0.00030 0.00301 0.00270 -0.30536 D119 -0.99519 -0.00004 -0.00110 0.00487 0.00376 -0.99143 D120 -0.22967 -0.00001 0.00023 -0.00197 -0.00175 -0.23143 D121 -2.21241 0.00004 0.00023 -0.00171 -0.00149 -2.21390 D122 -2.89954 -0.00004 -0.00057 0.00014 -0.00043 -2.89998 D123 0.35996 -0.00007 0.00071 -0.00469 -0.00398 0.35598 D124 -1.65659 -0.00005 0.00112 -0.00756 -0.00644 -1.66304 D125 1.05723 0.00004 0.00129 -0.00452 -0.00323 1.05401 D126 2.22308 -0.00002 0.00012 -0.00186 -0.00172 2.22135 D127 0.20652 -0.00001 0.00053 -0.00473 -0.00419 0.20234 D128 2.92035 0.00009 0.00070 -0.00168 -0.00097 2.91938 D129 1.67524 0.00003 -0.00074 0.00516 0.00443 1.67967 D130 -0.33136 0.00004 -0.00069 0.00569 0.00499 -0.32637 D131 -1.03108 0.00004 -0.00124 0.00672 0.00548 -1.02561 D132 -0.19956 0.00000 -0.00019 0.00193 0.00173 -0.19783 D133 -2.20616 0.00001 -0.00015 0.00246 0.00229 -2.20387 D134 -2.90588 0.00001 -0.00070 0.00349 0.00277 -2.90311 D135 -1.66356 -0.00002 0.00090 -0.00598 -0.00509 -1.66865 D136 0.35398 -0.00006 0.00053 -0.00136 -0.00082 0.35317 D137 1.05560 -0.00005 0.00080 0.00051 0.00130 1.05691 D138 0.19545 -0.00002 0.00077 -0.00869 -0.00791 0.18754 D139 2.21299 -0.00005 0.00039 -0.00406 -0.00364 2.20935 D140 2.91461 -0.00004 0.00067 -0.00220 -0.00153 2.91309 D141 1.66217 0.00010 -0.00131 0.00523 0.00392 1.66608 D142 -1.06726 0.00016 -0.00021 0.00016 -0.00005 -1.06731 D143 -0.19166 0.00006 -0.00107 0.00832 0.00723 -0.18443 D144 -2.92108 0.00012 0.00003 0.00325 0.00325 -2.91783 D145 3.14081 -0.00002 0.00098 -0.00021 0.00077 3.14158 D146 -0.00166 0.00006 0.00169 -0.00029 0.00140 -0.00026 D147 -0.48084 0.00004 -0.00014 0.00073 0.00059 -0.48025 D148 1.48273 -0.00002 0.00007 -0.00117 -0.00110 1.48163 D149 2.27996 0.00002 0.00016 -0.00128 -0.00112 2.27884 D150 -2.32463 0.00005 -0.00042 0.00285 0.00245 -2.32218 D151 -0.36106 -0.00001 -0.00021 0.00096 0.00076 -0.36030 D152 0.43617 0.00003 -0.00012 0.00085 0.00074 0.43691 D153 0.35903 -0.00015 -0.00028 0.00114 0.00086 0.35990 D154 1.78109 -0.00010 -0.00052 0.00175 0.00122 1.78231 D155 0.48062 0.00006 -0.00047 0.00118 0.00070 0.48132 D156 -2.27675 -0.00004 -0.00005 0.00286 0.00280 -2.27395 D157 2.32103 0.00026 -0.00001 -0.00151 -0.00154 2.31949 D158 -0.43634 0.00016 0.00041 0.00017 0.00057 -0.43577 D159 -0.34543 -0.00024 -0.00316 0.00127 -0.00189 -0.34732 D160 -1.77268 -0.00019 -0.00249 -0.00099 -0.00348 -1.77615 D161 -1.09064 0.00043 -0.00020 0.00202 0.00183 -1.08882 D162 1.66034 0.00042 -0.00030 0.00077 0.00049 1.66083 D163 -0.03193 0.00002 -0.00026 0.00107 0.00081 -0.03111 D164 2.30539 -0.00007 0.00003 0.00312 0.00317 2.30856 D165 -2.31520 0.00009 -0.00037 -0.00115 -0.00154 -2.31674 D166 0.02211 0.00000 -0.00007 0.00090 0.00082 0.02293 D167 -0.50028 0.00002 0.00007 -0.00093 -0.00085 -0.50112 D168 1.48899 0.00000 0.00009 -0.00172 -0.00162 1.48737 D169 2.28724 0.00002 0.00025 -0.00279 -0.00254 2.28470 D170 -2.34376 -0.00003 -0.00015 0.00099 0.00085 -2.34292 D171 -0.35449 -0.00005 -0.00013 0.00020 0.00007 -0.35442 D172 0.44375 -0.00003 0.00003 -0.00087 -0.00085 0.44291 D173 0.34963 -0.00008 0.00026 0.00235 0.00261 0.35224 D174 1.76967 -0.00003 -0.00001 0.00302 0.00300 1.77267 D175 0.49051 -0.00001 -0.00056 0.00494 0.00438 0.49489 D176 -1.51049 -0.00002 -0.00005 0.00078 0.00072 -1.50976 D177 -2.30149 -0.00006 -0.00023 0.00140 0.00118 -2.30032 D178 2.33974 0.00002 -0.00022 0.00213 0.00190 2.34164 D179 0.33874 0.00001 0.00028 -0.00203 -0.00176 0.33698 D180 -0.45227 -0.00003 0.00011 -0.00141 -0.00130 -0.45357 D181 -0.35105 0.00015 0.00014 0.00014 0.00028 -0.35077 D182 -1.76406 0.00009 0.00049 -0.00142 -0.00093 -1.76498 D183 -0.50115 -0.00007 0.00091 -0.00592 -0.00502 -0.50618 D184 2.30591 0.00001 -0.00009 -0.00200 -0.00208 2.30383 D185 -2.35096 -0.00025 0.00058 -0.00429 -0.00372 -2.35468 D186 0.45611 -0.00018 -0.00041 -0.00037 -0.00078 0.45533 D187 0.33393 0.00024 0.00292 -0.00119 0.00173 0.33566 D188 1.75089 0.00020 0.00248 0.00123 0.00371 1.75459 D189 0.49702 -0.00001 -0.00046 0.00663 0.00619 0.50321 D190 -1.50338 0.00001 -0.00004 0.00069 0.00066 -1.50272 D191 -2.29779 -0.00001 -0.00012 0.00177 0.00166 -2.29613 D192 2.34698 0.00002 -0.00025 0.00481 0.00457 2.35155 D193 0.34657 0.00005 0.00017 -0.00112 -0.00096 0.34562 D194 -0.44783 0.00003 0.00009 -0.00005 0.00004 -0.44779 D195 -0.35321 0.00008 -0.00019 -0.00132 -0.00151 -0.35473 D196 -1.76379 0.00003 -0.00006 -0.00208 -0.00215 -1.76593 D197 -0.01634 0.00002 0.00012 -0.00321 -0.00309 -0.01943 D198 2.32989 -0.00006 0.00018 0.00336 0.00354 2.33343 D199 -2.33835 0.00008 -0.00011 -0.00558 -0.00569 -2.34404 D200 0.00788 0.00000 -0.00005 0.00099 0.00094 0.00882 D201 1.13942 -0.00042 -0.00024 0.00447 0.00423 1.14366 D202 -1.67811 -0.00040 0.00045 -0.00054 -0.00009 -1.67820 Item Value Threshold Converged? Maximum Force 0.001031 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.045557 0.001800 NO RMS Displacement 0.010498 0.001200 NO Predicted change in Energy=-7.956418D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.269750 -0.750237 2.138166 2 6 0 0.309778 0.925266 -3.415090 3 52 0 0.640641 0.298166 5.959831 4 6 0 1.107796 0.454440 -4.482460 5 48 0 3.513820 0.469407 6.279644 6 6 0 1.854075 -0.738511 -4.339266 7 48 0 -0.783315 2.818536 6.062032 8 6 0 1.800381 -1.454675 -3.137505 9 48 0 -0.635307 -1.900995 7.351121 10 6 0 0.998134 -0.988420 -2.059746 11 52 0 3.257282 -0.752814 1.767405 12 6 0 0.253657 0.213053 -2.212088 13 52 0 -1.268209 1.686485 1.460758 14 16 0 0.930399 -1.964683 -0.546621 15 52 0 -1.129979 -3.284432 2.785352 16 6 0 1.134588 1.244553 -5.740291 17 52 0 5.059300 2.672205 5.264397 18 8 0 0.503720 2.297192 -5.944596 19 52 0 5.199287 -1.849397 6.474099 20 8 0 1.957294 0.689212 -6.712956 21 48 0 4.191243 -2.582082 3.778182 22 1 0 -0.251782 1.845228 -3.544769 23 48 0 4.053730 1.886340 2.585082 24 1 0 2.461368 -1.088885 -5.166336 25 1 0 2.371652 -2.369474 -3.014901 26 52 0 -3.647332 2.976056 5.969901 27 52 0 0.312513 5.252640 4.998230 28 1 0 -0.362389 0.574699 -1.394636 29 52 0 0.610272 -4.472601 7.619831 30 52 0 -3.485114 -2.236702 7.400082 31 1 0 1.948251 1.239654 -7.528129 32 48 0 0.408621 3.815406 2.403088 33 48 0 -3.433428 1.597693 3.345666 34 48 0 -3.290141 -2.377010 4.435938 35 48 0 0.658659 -4.528929 4.644565 36 48 0 3.064328 4.596294 4.487280 37 48 0 3.328561 -4.013130 6.811508 38 52 0 3.105499 4.387958 1.516032 39 52 0 3.399110 -5.329013 4.130546 40 48 0 -4.485328 0.250045 6.358859 41 52 0 -5.366384 -0.527538 3.626796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.800653 0.000000 3 Te 3.980180 9.401695 0.000000 4 C 6.781317 1.413432 10.453904 0.000000 5 Cd 5.400310 10.220643 2.895990 11.027785 0.000000 6 C 6.668384 2.450940 10.422021 1.414414 10.815501 7 Cd 5.407570 9.726005 2.896612 10.970486 4.902156 8 C 5.538210 2.821891 9.336968 2.435836 9.763230 9 Cd 5.414635 11.171045 2.898283 12.190985 4.897155 10 C 4.267288 2.443969 8.129990 2.821952 8.831724 11 Te 3.010451 6.193706 5.052505 6.718524 4.681873 12 C 4.455660 1.399146 8.181520 2.437705 9.099664 13 Te 2.960036 5.181061 5.080630 6.518065 6.897154 14 S 3.019838 4.118870 6.894807 4.623251 7.693942 15 Te 2.966519 7.631510 5.103668 8.473953 6.918544 16 C 8.172957 2.487733 11.748723 1.485643 12.277639 17 Te 6.665299 10.047052 5.064014 10.748679 2.876031 18 O 8.641332 2.884128 12.071878 2.428680 12.721381 19 Te 6.656485 11.375505 5.065348 11.920325 2.873233 20 O 9.124811 3.694043 12.747001 2.398307 13.087350 21 Cd 4.628544 8.894405 5.065787 9.325574 4.003474 22 H 6.269305 1.085585 9.670948 2.159168 10.610924 23 Cd 4.633549 7.137430 5.055730 7.789674 3.993618 24 H 7.633716 3.428266 11.359162 2.163722 11.599413 25 H 5.796035 3.907274 9.521477 3.424259 9.785314 26 Te 6.626536 10.389538 5.055483 11.756770 7.593506 27 Te 6.649536 9.460979 5.057584 10.655453 5.896584 28 H 3.825669 2.157995 7.427700 3.422070 8.598293 29 Te 6.634802 12.288073 5.051409 13.076265 5.886436 30 Te 6.632974 11.889793 5.051904 13.020440 7.587060 31 H 10.010709 4.438528 13.583863 3.255615 13.917574 32 Cd 4.575430 6.497220 5.007518 7.693875 5.988794 33 Cd 4.548006 7.757033 5.012052 9.121913 7.625320 34 Cd 4.538609 9.246788 4.992982 10.339090 7.602317 35 Cd 4.551022 9.737967 5.003109 10.408567 5.984045 36 Cd 6.474055 9.138459 5.149423 10.071703 4.521703 37 Cd 6.468610 11.750920 5.151460 12.346849 4.517781 38 Te 5.901658 6.642458 6.522980 7.446159 6.181728 39 Te 5.893018 10.276021 6.528444 10.624609 6.184938 40 Cd 6.436271 10.907752 5.141702 12.200779 8.002547 41 Te 5.833663 9.160656 6.496860 10.423019 9.321455 6 7 8 9 10 6 C 0.000000 7 Cd 11.304663 0.000000 8 C 1.400001 10.467440 0.000000 9 Cd 12.008894 4.894654 10.776969 0.000000 10 C 2.447712 9.144931 1.422166 9.595069 0.000000 11 Te 6.265830 6.893823 5.164621 6.902786 4.450432 12 C 2.826958 8.736414 2.455619 9.834350 1.421615 13 Te 7.019226 4.763232 6.358235 6.925818 4.968438 14 S 4.091556 8.336084 2.780226 8.051697 1.802006 15 Te 8.133048 6.935635 6.856767 4.796337 5.768493 16 C 2.532405 12.060290 3.808360 13.579841 4.307110 17 Te 10.683482 5.898626 9.911794 7.595863 9.139821 18 O 3.689991 12.086661 4.861851 13.989219 5.111922 19 Te 11.373362 7.599403 10.202514 5.900366 9.550784 20 O 2.771904 13.238024 4.171897 14.533720 5.038531 21 Cd 8.646044 7.689531 7.403648 6.043622 6.842303 22 H 3.426596 9.670599 3.907249 11.528300 3.434696 23 Cd 7.724954 6.029526 6.999140 7.684146 6.259021 24 H 1.084257 12.323642 2.164916 12.920358 3.435410 25 H 2.163763 10.920622 1.085468 10.803504 2.169374 26 Te 12.261419 2.869825 11.500165 5.896244 10.088244 27 Te 11.200854 2.873565 10.648568 7.590056 9.446477 28 H 3.912554 7.798325 3.439989 9.093504 2.176405 29 Te 12.590094 7.584821 11.235858 2.869987 10.294861 30 Te 12.983212 5.886045 11.814768 2.869930 10.542584 31 H 3.753779 13.951588 5.153529 15.424998 5.980823 32 Cd 8.263584 3.975215 7.772317 7.632173 6.583400 33 Cd 9.616325 3.986502 8.873624 6.009490 7.452866 34 Cd 10.303002 5.993501 9.171759 3.971527 7.906416 35 Cd 9.823721 7.620614 8.444831 3.988212 7.589350 36 Cd 10.384255 4.521573 9.815759 8.006475 8.849957 37 Cd 11.714819 8.008802 10.385754 4.523776 9.658101 38 Te 7.882338 6.184826 7.582552 9.359104 6.792099 39 Te 9.756924 9.359802 8.389935 6.196768 7.932538 40 Cd 12.474580 4.515546 11.515083 4.520422 10.122998 41 Te 10.753496 6.175039 9.898377 6.175765 8.547297 11 12 13 14 15 11 Te 0.000000 12 C 5.078487 0.000000 13 Te 5.150172 4.239915 0.000000 14 S 3.498246 2.823879 4.711101 0.000000 15 Te 5.166562 6.254699 5.146228 4.133877 0.000000 16 C 8.053620 3.779979 7.604199 6.108608 9.915975 17 Te 5.216031 9.221685 7.448267 8.503910 8.940602 18 O 8.738398 4.282263 7.638846 6.890847 10.489780 19 Te 5.208343 10.206018 8.914289 8.217493 7.464971 20 O 8.699766 4.836002 8.843530 6.791270 10.748904 21 Cd 2.874323 7.694200 7.307307 5.451441 5.458426 22 H 6.876230 2.166910 5.110149 4.990176 8.194819 23 Cd 2.875423 6.344548 5.443076 5.864566 7.324468 24 H 6.987359 3.911087 8.095109 4.944962 8.997085 25 H 5.125269 3.435092 7.052015 2.886776 6.836776 26 Te 8.901637 9.476120 5.258858 9.371850 7.461375 27 Te 7.428013 8.797136 5.265914 9.122330 8.936398 28 H 4.986262 1.085601 3.195286 2.973027 5.740590 29 Te 7.422558 10.897209 8.910511 8.548864 5.273747 30 Te 8.910043 10.600638 7.455309 9.095100 5.285842 31 H 9.596377 5.673257 9.557477 7.748887 11.675220 32 Cd 5.421032 5.856689 2.869154 6.510181 7.274689 33 Cd 7.265080 6.811788 2.872096 6.847146 5.427243 34 Cd 7.254504 7.966379 5.426960 6.542849 2.866034 35 Cd 5.412018 8.346503 7.244364 5.796345 2.864380 36 Cd 6.003990 8.484940 6.033050 8.540505 9.088157 37 Cd 6.006473 10.427893 9.068982 8.005584 6.051406 38 Te 5.149151 6.281856 5.141043 7.024360 8.855281 39 Te 5.152296 8.990961 8.839053 6.268106 5.148059 40 Cd 9.057328 9.793901 6.033623 9.051010 6.043248 41 Te 8.824721 8.137931 5.136989 7.689752 5.124024 16 17 18 19 20 16 C 0.000000 17 Te 11.770502 0.000000 18 O 1.244100 12.105184 0.000000 19 Te 13.239547 4.682719 13.909224 0.000000 20 O 1.389722 12.530430 2.299751 13.814972 0.000000 21 Cd 10.704560 5.529005 11.486408 2.970007 11.214092 22 H 2.665174 10.319539 2.556213 11.989250 4.031600 23 Cd 8.845627 2.967741 9.248069 5.512938 9.606335 24 H 2.744941 11.388382 3.987931 11.982249 2.409928 25 H 4.692469 10.059263 5.818080 9.914995 4.816934 26 Te 12.766889 8.740453 12.635162 10.089692 14.053339 27 Te 11.491580 5.409388 11.336520 8.746295 12.676043 28 H 4.644821 8.839511 4.941586 9.936068 5.803324 29 Te 14.541445 8.740147 15.160314 5.408600 15.293383 30 Te 14.357234 10.082933 14.647437 8.742212 15.406447 31 H 1.964291 13.243095 2.390112 14.702852 0.983655 32 Cd 8.570352 5.578783 8.485154 8.462482 9.760826 33 Cd 10.175760 8.772829 10.114316 9.807817 11.448192 34 Cd 11.672600 9.792553 11.999877 8.746591 12.697840 35 Cd 11.891376 8.462043 12.599613 5.580716 12.566173 36 Cd 10.934407 2.878531 10.984836 7.074774 11.913693 37 Cd 13.784208 7.076915 14.509241 2.880139 14.384141 38 Te 8.149829 4.561950 8.173220 8.238384 9.094797 39 Te 12.073660 8.249930 12.963440 4.565151 12.485167 40 Cd 13.377666 9.907807 13.433407 9.910232 14.579870 41 Te 11.538859 11.027918 11.577943 11.022152 12.728991 21 22 23 24 25 21 Cd 0.000000 22 H 9.641948 0.000000 23 Cd 4.627007 7.490941 0.000000 24 H 9.231821 4.312735 8.454115 0.000000 25 H 7.035773 4.992682 7.231954 2.505320 0.000000 26 Te 9.855952 10.165504 8.482384 13.336256 12.063562 27 Te 8.827001 9.214755 5.581395 12.171726 11.249309 28 H 7.580164 2.499910 6.087747 4.996683 4.332251 29 Te 5.581727 12.857153 8.811482 13.355229 10.982856 30 Te 8.494934 12.120492 9.849765 13.949659 11.949528 31 H 12.143696 4.590646 10.350280 3.356107 5.794334 32 Cd 7.558239 6.300375 4.128103 9.249974 8.453451 33 Cd 8.705929 7.593565 7.531224 10.696751 9.481254 34 Cd 7.513043 9.526311 8.691045 11.266889 9.357936 35 Cd 4.125528 10.417483 7.544777 10.551655 8.140332 36 Cd 7.300811 9.114755 3.455593 11.219497 10.260821 37 Cd 3.463118 12.425445 7.293305 12.360096 10.008776 38 Te 7.407943 6.583959 2.880990 8.663992 8.168891 39 Te 2.880498 11.122464 7.407990 10.261095 7.802049 40 Cd 9.484921 10.888038 9.478100 13.523293 11.905774 41 Te 9.777132 9.122528 9.780109 11.785923 10.362533 26 27 28 29 30 26 Te 0.000000 27 Te 4.669834 0.000000 28 H 8.413903 7.950305 0.000000 29 Te 8.736816 10.076793 10.376989 0.000000 30 Te 5.407826 8.733905 9.746919 4.671158 0.000000 31 H 14.714702 13.254787 6.587941 16.244407 16.262164 32 Cd 5.466024 2.968104 5.051667 9.795209 8.761229 33 Cd 2.971909 5.488321 5.740057 8.453902 5.580640 34 Cd 5.579959 8.456172 7.160999 5.453613 2.973860 35 Cd 8.753449 9.794079 7.972546 2.976193 5.478872 36 Cd 7.061849 2.874778 7.906487 9.903540 9.903001 37 Cd 9.910606 9.911560 10.100103 2.872907 7.065995 38 Te 8.211646 4.546883 5.919390 11.044999 11.042841 39 Te 11.045802 11.056733 8.917978 4.548205 8.224645 40 Cd 2.878309 7.063749 8.787532 7.061060 2.875497 41 Te 4.551971 8.218342 7.174237 8.199285 4.549517 31 32 33 34 35 31 H 0.000000 32 Cd 10.374682 0.000000 33 Cd 12.137961 4.535200 0.000000 34 Cd 13.552119 7.493953 4.124014 0.000000 35 Cd 13.531965 8.643764 7.481164 4.501922 0.000000 36 Cd 12.525283 3.465028 7.246772 9.434451 9.438309 37 Cd 15.333695 9.447020 9.445522 7.219933 3.477077 38 Te 9.646134 2.896176 7.341028 9.756785 9.761435 39 Te 13.460204 9.774842 9.761090 7.318037 2.900762 40 Cd 15.336842 7.232611 3.464388 3.468070 7.227586 41 Te 13.455825 7.328663 2.886514 2.895867 7.303981 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.921549 0.000000 38 Te 2.978827 9.933282 0.000000 39 Te 9.937357 2.987320 10.066847 0.000000 40 Cd 8.910106 8.912711 9.909387 9.912398 0.000000 41 Te 9.903079 9.894130 10.019492 10.007089 2.974065 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.534805 -0.030381 2.053761 2 6 0 -4.946895 0.699192 5.748183 3 52 0 0.733571 0.075569 -1.717423 4 6 0 -5.497652 -0.218661 6.671224 5 48 0 -0.255037 -2.432747 -2.774667 6 6 0 -4.807851 -1.413509 6.982796 7 48 0 -0.548838 2.460513 -2.745933 8 6 0 -3.575988 -1.686086 6.375985 9 48 0 3.611075 0.249451 -1.417787 10 6 0 -3.014408 -0.766498 5.447792 11 52 0 -1.830064 -2.713958 1.625349 12 6 0 -3.716357 0.430522 5.138919 13 52 0 -2.158033 2.424546 1.737100 14 16 0 -1.408372 -1.142294 4.722085 15 52 0 2.210995 0.111764 3.167588 16 6 0 -6.806185 0.110846 7.292756 17 52 0 -3.019071 -2.849275 -3.451552 18 8 0 -7.469290 1.140753 7.075114 19 52 0 0.952620 -4.965840 -2.157843 20 8 0 -7.249677 -0.866794 8.175288 21 48 0 0.324125 -4.366868 0.682434 22 1 0 -5.494878 1.608192 5.520307 23 48 0 -3.599802 -2.275953 -0.598214 24 1 0 -5.241248 -2.108437 7.693327 25 1 0 -3.039371 -2.601509 6.604638 26 52 0 0.323696 5.103621 -2.046967 27 52 0 -3.347602 2.549790 -3.391164 28 1 0 -3.293565 1.138314 4.432657 29 52 0 5.207312 -1.999717 -0.624000 30 52 0 4.922437 2.662583 -0.584949 31 1 0 -8.116412 -0.612675 8.564865 32 48 0 -3.800639 1.846897 -0.543298 33 48 0 -0.232134 4.320874 0.765613 34 48 0 3.267127 2.441987 1.875769 35 48 0 3.537038 -2.051684 1.838765 36 48 0 -4.154982 -0.208106 -3.310576 37 48 0 3.420104 -4.236220 -0.863863 38 52 0 -5.708270 -0.320315 -0.771262 39 52 0 2.838018 -4.862428 1.998500 40 48 0 2.859676 4.658252 -0.760453 41 52 0 2.197537 5.123614 2.101378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0102450 0.0098474 0.0079883 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3914.8446632375 Hartrees. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15848 LenP2D= 42193. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7623 S= 0.5061 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) = -1160.84957381 A.U. after 14 cycles Convg = 0.5832D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7623 S= 0.5061 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7623, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15848 LenP2D= 42193. 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 -0.000114175 -0.000527314 -0.001286961 2 6 -0.000403064 0.000263956 0.000988819 3 52 0.000145823 0.000243721 0.000717027 4 6 0.000646561 -0.000241130 -0.001115119 5 48 0.000250666 0.000020563 -0.000017030 6 6 0.000201341 -0.000572805 0.000135755 7 48 -0.000156321 0.000260411 -0.000035556 8 6 0.000020825 0.000548013 -0.000391451 9 48 -0.000169974 -0.000226626 0.000071044 10 6 -0.000158195 0.000225395 0.000073515 11 52 -0.000019011 0.000136865 0.000125234 12 6 0.000218002 -0.000168064 0.000070218 13 52 -0.000014437 0.000065066 0.000261325 14 16 -0.000110187 0.000243628 0.000542902 15 52 0.000051329 0.000270686 0.000268277 16 6 -0.000213626 0.000583010 -0.000289841 17 52 -0.000075824 -0.000177810 -0.000176194 18 8 0.000159924 -0.000245576 0.000049346 19 52 -0.000087467 -0.000045371 -0.000192347 20 8 0.000008276 -0.000335587 0.000387506 21 48 -0.000071066 -0.000325766 0.000198574 22 1 -0.000319974 0.000009670 -0.000009267 23 48 0.000021100 0.000127268 0.000107078 24 1 0.000225219 -0.000025593 -0.000032897 25 1 -0.000128499 -0.000229506 -0.000079373 26 52 0.000105118 -0.000063074 -0.000186657 27 52 -0.000059614 -0.000190339 -0.000102534 28 1 -0.000046296 -0.000025263 0.000101182 29 52 -0.000035525 -0.000001483 -0.000177418 30 52 0.000160167 -0.000084288 -0.000178227 31 1 -0.000105413 0.000089497 0.000094816 32 48 0.000207192 -0.000010871 -0.000037632 33 48 -0.000081688 -0.000083240 0.000120201 34 48 -0.000139791 0.000122618 -0.000048371 35 48 0.000435034 -0.000111532 0.000022611 36 48 0.000038670 0.000270288 0.000190003 37 48 0.000043705 -0.000264013 -0.000445622 38 52 0.000007828 0.000088005 -0.000254086 39 52 -0.000109614 0.000345228 0.000477993 40 48 -0.000224440 0.000060588 0.000051919 41 52 -0.000102577 -0.000019228 0.000001240 ------------------------------------------------------------------- Cartesian Forces: Max 0.001286961 RMS 0.000286760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001253316 RMS 0.000138350 Search for a local minimum. Step number 34 out of a maximum of 100 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 24 25 27 28 29 30 31 32 33 34 DE= -7.99D-05 DEPred=-7.96D-05 R= 1.00D+00 SS= 1.41D+00 RLast= 1.13D-01 DXNew= 7.2980D-01 3.3800D-01 Trust test= 1.00D+00 RLast= 1.13D-01 DXMaxT set to 4.34D-01 ITU= 1 -1 1 0 1 0 -1 0 1 -1 1 -1 1 0 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00207 0.00234 0.00366 0.00606 0.00770 Eigenvalues --- 0.01009 0.01196 0.01254 0.01309 0.01349 Eigenvalues --- 0.01417 0.01486 0.01663 0.01862 0.02017 Eigenvalues --- 0.02042 0.02226 0.02239 0.02268 0.02341 Eigenvalues --- 0.02458 0.02518 0.02595 0.02619 0.02796 Eigenvalues --- 0.02865 0.02927 0.02994 0.03192 0.03373 Eigenvalues --- 0.03399 0.03676 0.04011 0.04815 0.05100 Eigenvalues --- 0.05260 0.05566 0.05610 0.05764 0.06106 Eigenvalues --- 0.06213 0.06270 0.06318 0.06486 0.06668 Eigenvalues --- 0.06730 0.06773 0.06874 0.06890 0.07068 Eigenvalues --- 0.07095 0.07132 0.07273 0.07398 0.07432 Eigenvalues --- 0.07524 0.07642 0.07739 0.07753 0.07820 Eigenvalues --- 0.07854 0.08010 0.08126 0.08189 0.08285 Eigenvalues --- 0.08360 0.08466 0.08678 0.08818 0.09001 Eigenvalues --- 0.09214 0.09755 0.09849 0.10082 0.10555 Eigenvalues --- 0.10903 0.11560 0.11633 0.12145 0.12621 Eigenvalues --- 0.12851 0.14383 0.14868 0.15219 0.15459 Eigenvalues --- 0.15756 0.15807 0.16007 0.16092 0.16188 Eigenvalues --- 0.16796 0.17737 0.19984 0.21114 0.22008 Eigenvalues --- 0.22363 0.23343 0.24508 0.24985 0.25335 Eigenvalues --- 0.25629 0.26004 0.27557 0.27862 0.28485 Eigenvalues --- 0.28929 0.33375 0.36207 0.37187 0.37237 Eigenvalues --- 0.37395 0.38733 0.43160 0.44821 0.54504 Eigenvalues --- 0.61042 0.84983 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.50569332D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43594 -0.14509 -0.24137 -0.07908 0.02960 Iteration 1 RMS(Cart)= 0.00575475 RMS(Int)= 0.00004372 Iteration 2 RMS(Cart)= 0.00009121 RMS(Int)= 0.00002336 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002336 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 7.52145 0.00044 0.02940 0.03778 0.06717 7.58862 R2 5.68893 0.00001 0.00190 0.00138 0.00333 5.69226 R3 5.59366 0.00004 0.00112 0.00063 0.00182 5.59547 R4 5.70667 -0.00053 -0.00422 -0.01003 -0.01425 5.69242 R5 5.60591 -0.00018 0.00109 -0.00124 -0.00013 5.60577 R6 2.67100 0.00125 -0.00018 0.00142 0.00123 2.67223 R7 2.64400 -0.00009 0.00013 0.00000 0.00012 2.64413 R8 2.05146 0.00018 -0.00028 0.00007 -0.00022 2.05124 R9 5.47263 0.00013 -0.00334 -0.00188 -0.00524 5.46739 R10 5.47380 0.00016 -0.00346 -0.00191 -0.00538 5.46843 R11 5.47696 0.00018 -0.00400 -0.00166 -0.00563 5.47133 R12 2.67285 0.00033 0.00003 0.00042 0.00045 2.67331 R13 2.80746 -0.00015 0.00011 -0.00002 0.00009 2.80755 R14 5.43491 0.00002 0.00002 0.00035 0.00035 5.43526 R15 5.42962 0.00004 -0.00038 -0.00004 -0.00042 5.42920 R16 2.64562 -0.00032 -0.00009 -0.00011 -0.00020 2.64542 R17 2.04895 0.00016 -0.00014 0.00007 -0.00007 2.04887 R18 5.42318 0.00003 0.00011 0.00018 0.00030 5.42348 R19 5.43025 -0.00001 -0.00027 -0.00048 -0.00077 5.42948 R20 2.68750 0.00027 0.00024 0.00041 0.00066 2.68816 R21 2.05124 0.00011 -0.00018 0.00008 -0.00010 2.05114 R22 5.42349 0.00004 -0.00012 0.00030 0.00018 5.42367 R23 5.42338 0.00000 0.00026 0.00052 0.00078 5.42416 R24 2.68646 -0.00037 0.00027 -0.00033 -0.00006 2.68640 R25 3.40530 -0.00004 -0.00030 -0.00053 -0.00083 3.40446 R26 5.43168 0.00012 -0.00055 0.00007 -0.00049 5.43120 R27 5.43376 0.00010 -0.00033 -0.00008 -0.00041 5.43335 R28 2.05149 0.00010 -0.00012 0.00004 -0.00008 2.05141 R29 5.42192 0.00007 0.00001 0.00026 0.00028 5.42219 R30 5.42747 0.00007 0.00014 0.00053 0.00065 5.42813 R31 5.41602 0.00005 0.00040 0.00026 0.00067 5.41669 R32 5.41289 0.00010 0.00014 0.00057 0.00071 5.41360 R33 2.35101 -0.00029 0.00023 0.00002 0.00025 2.35126 R34 2.62619 -0.00030 -0.00023 -0.00056 -0.00078 2.62541 R35 5.60822 -0.00001 0.00319 0.00246 0.00564 5.61386 R36 5.43964 0.00008 -0.00054 0.00004 -0.00049 5.43914 R37 5.61250 -0.00041 0.00310 0.00104 0.00414 5.61664 R38 5.44267 0.00009 -0.00025 0.00047 0.00021 5.44289 R39 1.85884 -0.00003 -0.00030 -0.00019 -0.00048 1.85835 R40 5.44335 -0.00023 -0.00029 -0.00191 -0.00221 5.44114 R41 7.80098 -0.00008 -0.00152 -0.00926 -0.01082 7.79016 R42 5.44428 0.00012 -0.00163 -0.00098 -0.00262 5.44167 R43 5.61609 -0.00011 0.00147 0.00000 0.00146 5.61756 R44 5.43922 0.00009 -0.00010 0.00047 0.00037 5.43959 R45 5.60890 0.00006 0.00246 0.00237 0.00482 5.61372 R46 5.43254 0.00000 -0.00027 -0.00032 -0.00058 5.43197 R47 5.62419 -0.00038 0.00199 0.00005 0.00205 5.62624 R48 5.42901 0.00009 -0.00004 0.00081 0.00076 5.42977 R49 5.61978 -0.00009 0.00254 0.00140 0.00395 5.62373 R50 5.43390 0.00014 -0.00046 0.00044 -0.00002 5.43388 R51 5.47298 0.00007 -0.00063 -0.00045 -0.00108 5.47190 R52 7.79326 -0.00015 0.00140 -0.00494 -0.00357 7.78968 R53 5.45472 0.00008 -0.00069 -0.00069 -0.00137 5.45335 R54 5.47239 0.00005 -0.00113 -0.00183 -0.00296 5.46943 R55 5.48165 -0.00028 0.00029 -0.00217 -0.00189 5.47975 A1 1.59680 -0.00004 -0.00381 -0.00390 -0.00770 1.58910 A2 1.62213 -0.00003 -0.00291 -0.00326 -0.00619 1.61595 A3 2.79105 -0.00014 -0.00190 -0.00289 -0.00487 2.78618 A4 1.63034 -0.00002 -0.00132 -0.00201 -0.00331 1.62703 A5 2.08075 0.00003 -0.00126 -0.00131 -0.00268 2.07807 A6 1.23773 -0.00008 0.00023 0.00008 0.00027 1.23800 A7 2.08793 -0.00003 0.00143 0.00180 0.00316 2.09109 A8 1.81446 0.00015 0.00214 0.00388 0.00590 1.82036 A9 2.10367 0.00002 0.00118 0.00095 0.00206 2.10572 A10 1.52441 0.00001 0.00533 0.00501 0.01044 1.53486 A11 2.09714 -0.00006 -0.00024 0.00011 -0.00014 2.09701 A12 2.07617 0.00014 0.00014 0.00034 0.00047 2.07665 A13 2.10986 -0.00008 0.00010 -0.00043 -0.00033 2.10953 A14 1.78653 -0.00005 0.00009 -0.00209 -0.00201 1.78452 A15 1.78980 -0.00006 -0.00111 -0.00314 -0.00424 1.78557 A16 1.79264 -0.00009 -0.00135 -0.00418 -0.00554 1.78710 A17 2.01792 0.00008 0.00096 0.00268 0.00363 2.02155 A18 2.01377 0.00002 0.00047 0.00204 0.00248 2.01625 A19 2.01182 0.00004 0.00025 0.00191 0.00211 2.01393 A20 2.09716 -0.00011 0.00029 -0.00026 0.00002 2.09718 A21 2.06279 0.00012 -0.00008 0.00009 0.00001 2.06280 A22 2.12323 -0.00002 -0.00019 0.00017 -0.00003 2.12320 A23 2.14057 -0.00004 0.00024 -0.00005 0.00018 2.14075 A24 2.14331 -0.00007 0.00057 0.00049 0.00107 2.14438 A25 1.90370 0.00009 -0.00107 -0.00015 -0.00122 1.90248 A26 2.09222 -0.00024 0.00007 -0.00034 -0.00028 2.09195 A27 2.08386 0.00019 -0.00018 0.00026 0.00007 2.08393 A28 2.10710 0.00006 0.00012 0.00009 0.00021 2.10731 A29 2.13794 -0.00003 0.00089 0.00082 0.00172 2.13966 A30 2.13709 -0.00007 0.00036 0.00011 0.00046 2.13756 A31 1.89885 0.00009 -0.00099 -0.00006 -0.00107 1.89778 A32 2.09954 0.00029 -0.00020 0.00057 0.00037 2.09991 A33 2.10353 -0.00015 0.00010 -0.00021 -0.00012 2.10341 A34 2.08012 -0.00014 0.00011 -0.00036 -0.00025 2.07987 A35 2.13385 -0.00003 0.00003 0.00025 0.00028 2.13413 A36 2.13424 -0.00002 0.00078 0.00086 0.00166 2.13590 A37 1.90133 0.00003 -0.00114 -0.00005 -0.00122 1.90011 A38 2.08436 0.00017 0.00005 -0.00009 -0.00005 2.08430 A39 2.07137 0.00009 -0.00047 -0.00015 -0.00064 2.07073 A40 2.12724 -0.00026 0.00041 0.00023 0.00062 2.12786 A41 1.80992 -0.00002 0.00104 0.00080 0.00183 1.81175 A42 1.81220 0.00003 0.00307 0.00316 0.00627 1.81847 A43 1.87045 0.00009 -0.00108 0.00130 0.00019 1.87064 A44 2.09594 -0.00005 0.00006 0.00002 0.00008 2.09602 A45 2.09511 0.00009 -0.00017 -0.00005 -0.00021 2.09490 A46 2.09212 -0.00004 0.00011 0.00003 0.00013 2.09225 A47 1.80493 0.00000 0.00124 0.00105 0.00230 1.80723 A48 1.78857 0.00002 0.00106 0.00133 0.00241 1.79098 A49 1.82140 0.00014 -0.00072 0.00198 0.00124 1.82263 A50 2.13753 0.00005 -0.00118 -0.00098 -0.00216 2.13537 A51 1.78319 0.00005 -0.00046 0.00063 0.00018 1.78337 A52 1.79069 0.00002 -0.00040 0.00019 -0.00022 1.79047 A53 1.80739 0.00012 -0.00174 0.00177 0.00000 1.80739 A54 2.18938 0.00030 -0.00051 -0.00002 -0.00053 2.18885 A55 1.97222 -0.00059 0.00039 -0.00033 0.00005 1.97227 A56 2.12159 0.00029 0.00013 0.00035 0.00048 2.12207 A57 1.50455 0.00007 0.00018 0.00101 0.00117 1.50572 A58 1.80785 0.00005 -0.00086 0.00023 -0.00064 1.80720 A59 1.26447 0.00003 -0.00077 0.00086 0.00009 1.26456 A60 1.50932 0.00008 0.00079 0.00154 0.00234 1.51166 A61 1.80617 0.00019 -0.00089 -0.00017 -0.00106 1.80511 A62 1.26668 -0.00013 0.00029 0.00007 0.00034 1.26702 A63 1.92939 -0.00031 0.00028 -0.00026 0.00002 1.92942 A64 2.19974 -0.00004 0.00002 -0.00140 -0.00138 2.19836 A65 2.21821 0.00029 -0.00012 0.00184 0.00171 2.21992 A66 1.79010 -0.00023 0.00000 -0.00030 -0.00029 1.78981 A67 2.20635 -0.00008 0.00102 -0.00070 0.00035 2.20671 A68 1.74344 -0.00001 -0.00130 -0.00092 -0.00225 1.74120 A69 2.21465 -0.00016 -0.00059 0.00044 -0.00016 2.21449 A70 1.78774 0.00001 0.00036 0.00116 0.00153 1.78927 A71 1.78912 0.00025 -0.00068 0.00048 -0.00022 1.78891 A72 1.50180 0.00008 0.00017 0.00096 0.00113 1.50293 A73 1.80722 0.00009 -0.00072 0.00041 -0.00031 1.80692 A74 1.26718 -0.00002 -0.00019 0.00039 0.00019 1.26736 A75 1.49659 0.00009 0.00040 0.00126 0.00164 1.49823 A76 1.81053 0.00009 -0.00103 0.00016 -0.00089 1.80964 A77 1.26930 0.00002 -0.00019 0.00121 0.00102 1.27032 A78 1.50116 0.00007 0.00086 0.00114 0.00201 1.50316 A79 1.81419 0.00016 -0.00035 0.00013 -0.00023 1.81396 A80 1.27278 -0.00014 0.00052 -0.00011 0.00041 1.27319 A81 1.49413 0.00008 0.00016 0.00082 0.00098 1.49511 A82 1.81117 0.00008 -0.00064 0.00032 -0.00034 1.81083 A83 1.26892 -0.00001 -0.00046 0.00001 -0.00043 1.26849 A84 1.75564 0.00004 0.00143 0.00230 0.00371 1.75935 A85 2.24918 -0.00012 -0.00010 -0.00227 -0.00235 2.24683 A86 2.20224 -0.00011 0.00181 0.00336 0.00516 2.20740 A87 1.78884 0.00001 -0.00012 0.00084 0.00072 1.78956 A88 1.77442 0.00026 -0.00127 -0.00007 -0.00137 1.77306 A89 2.23881 -0.00007 0.00090 -0.00072 0.00018 2.23899 A90 1.74884 0.00000 -0.00041 0.00009 -0.00034 1.74850 A91 2.20374 0.00004 -0.00094 0.00069 -0.00026 2.20348 A92 1.78858 0.00003 -0.00035 0.00047 0.00014 1.78871 A93 1.77959 0.00003 -0.00016 0.00014 -0.00001 1.77958 A94 2.26319 -0.00011 0.00171 -0.00103 0.00068 2.26387 A95 1.75085 0.00001 0.00109 0.00120 0.00230 1.75315 A96 2.19158 0.00008 -0.00064 0.00141 0.00077 2.19235 A97 1.78826 0.00001 -0.00013 0.00062 0.00047 1.78873 A98 1.77354 0.00002 -0.00026 0.00027 -0.00001 1.77354 A99 2.25300 -0.00007 0.00103 -0.00129 -0.00026 2.25273 A100 2.20775 0.00031 -0.00036 0.00180 0.00144 2.20919 A101 1.76983 -0.00022 0.00004 0.00018 0.00020 1.77004 A102 2.44656 -0.00002 0.00097 0.00162 0.00259 2.44916 A103 2.44601 -0.00027 0.00062 0.00086 0.00146 2.44747 A104 1.58925 -0.00010 0.00025 -0.00068 -0.00045 1.58880 A105 2.44450 -0.00009 0.00009 0.00023 0.00031 2.44481 D1 -0.00330 0.00000 -0.00135 -0.00165 -0.00301 -0.00631 D2 2.09369 0.00004 -0.00069 -0.00073 -0.00143 2.09226 D3 -2.09684 0.00003 -0.00138 -0.00147 -0.00285 -2.09969 D4 -2.08651 -0.00003 0.00041 0.00014 0.00052 -2.08599 D5 0.01047 0.00001 0.00107 0.00106 0.00211 0.01258 D6 2.10314 0.00000 0.00038 0.00031 0.00068 2.10382 D7 0.48902 0.00000 -0.01215 -0.00901 -0.02111 0.46790 D8 2.58601 0.00004 -0.01149 -0.00809 -0.01953 2.56648 D9 -1.60451 0.00003 -0.01218 -0.00884 -0.02095 -1.62547 D10 2.08761 -0.00004 -0.00034 -0.00030 -0.00065 2.08697 D11 -2.09858 0.00000 0.00032 0.00062 0.00094 -2.09765 D12 -0.00592 -0.00001 -0.00038 -0.00012 -0.00049 -0.00641 D13 0.98060 0.00004 0.00143 0.00279 0.00423 0.98483 D14 -0.97236 -0.00007 0.00113 -0.00006 0.00106 -0.97130 D15 2.62483 -0.00002 -0.00415 -0.00323 -0.00734 2.61749 D16 0.67187 -0.00012 -0.00446 -0.00608 -0.01051 0.66136 D17 -1.98838 0.00011 -0.00112 0.00177 0.00054 -1.98784 D18 2.34185 0.00000 -0.00142 -0.00108 -0.00263 2.33922 D19 -0.67357 0.00009 0.00501 0.00721 0.01226 -0.66132 D20 -2.62653 -0.00002 0.00471 0.00436 0.00909 -2.61745 D21 0.93460 0.00009 -0.00053 0.00112 0.00060 0.93520 D22 -0.95548 -0.00007 -0.00047 -0.00176 -0.00224 -0.95772 D23 -0.69480 0.00015 0.00561 0.00756 0.01312 -0.68168 D24 -2.58488 -0.00001 0.00566 0.00467 0.01028 -2.57460 D25 -2.01606 0.00016 0.00438 0.00562 0.01011 -2.00595 D26 2.37705 0.00000 0.00443 0.00274 0.00727 2.38432 D27 2.60505 0.00005 -0.00366 -0.00306 -0.00675 2.59830 D28 0.71497 -0.00011 -0.00361 -0.00595 -0.00958 0.70538 D29 -2.13864 -0.00001 0.00839 0.00807 0.01642 -2.12222 D30 -1.61505 0.00001 -0.00322 0.00019 -0.00300 -1.61806 D31 0.41830 0.00000 -0.00510 -0.00221 -0.00737 0.41093 D32 2.52719 0.00003 -0.00234 0.00045 -0.00182 2.52537 D33 0.93597 0.00009 -0.00105 0.00105 -0.00003 0.93594 D34 -0.93313 -0.00005 0.00107 -0.00108 -0.00001 -0.93314 D35 2.57068 0.00004 -0.00605 -0.00444 -0.01054 2.56014 D36 0.70158 -0.00011 -0.00393 -0.00657 -0.01053 0.69106 D37 -0.72981 0.00014 0.00298 0.00594 0.00894 -0.72087 D38 -2.59891 0.00000 0.00510 0.00381 0.00896 -2.58995 D39 -2.55642 -0.00004 -0.00279 -0.00167 -0.00446 -2.56087 D40 1.85767 -0.00019 -0.00067 -0.00380 -0.00444 1.85323 D41 -0.00066 0.00004 0.00137 -0.00055 0.00081 0.00015 D42 3.14097 0.00002 0.00120 -0.00030 0.00089 -3.14133 D43 3.13725 0.00012 0.00052 0.00494 0.00546 -3.14048 D44 -0.00430 0.00010 0.00035 0.00519 0.00554 0.00123 D45 -0.00154 -0.00007 0.00103 0.00186 0.00289 0.00135 D46 -3.13816 0.00001 0.00045 0.00203 0.00249 -3.13567 D47 -3.13938 -0.00015 0.00189 -0.00374 -0.00185 -3.14123 D48 0.00718 -0.00007 0.00132 -0.00357 -0.00225 0.00494 D49 1.32192 0.00001 0.00082 0.00185 0.00268 1.32460 D50 -1.31354 0.00004 0.00173 0.00118 0.00293 -1.31062 D51 -0.60831 0.00008 0.00168 0.00571 0.00739 -0.60092 D52 3.03941 0.00011 0.00259 0.00503 0.00764 3.04705 D53 -3.02939 -0.00012 -0.00053 -0.00347 -0.00403 -3.03342 D54 0.61833 -0.00009 0.00038 -0.00415 -0.00378 0.61455 D55 1.29262 -0.00002 -0.00043 0.00038 -0.00005 1.29256 D56 -1.30879 -0.00002 -0.00074 -0.00159 -0.00233 -1.31112 D57 -3.06227 -0.00009 -0.00059 -0.00286 -0.00345 -3.06572 D58 0.61951 -0.00009 -0.00090 -0.00483 -0.00572 0.61379 D59 -0.64038 0.00010 0.00172 0.00637 0.00811 -0.63227 D60 3.04140 0.00011 0.00141 0.00440 0.00583 3.04724 D61 1.29690 -0.00003 -0.00043 0.00118 0.00073 1.29763 D62 -1.29512 0.00001 0.00065 -0.00117 -0.00054 -1.29566 D63 -0.63135 0.00008 0.00006 0.00527 0.00535 -0.62601 D64 3.05981 0.00012 0.00114 0.00292 0.00408 3.06389 D65 -3.05498 -0.00013 -0.00244 -0.00420 -0.00666 -3.06163 D66 0.63619 -0.00009 -0.00137 -0.00655 -0.00792 0.62827 D67 0.00118 0.00003 -0.00231 -0.00064 -0.00294 -0.00176 D68 3.14057 0.00002 -0.00109 0.00013 -0.00096 3.13961 D69 -3.14045 0.00005 -0.00213 -0.00089 -0.00302 3.13971 D70 -0.00106 0.00005 -0.00092 -0.00013 -0.00104 -0.00211 D71 -0.00562 0.00003 -0.00082 -0.00181 -0.00264 -0.00826 D72 3.13571 0.00005 -0.00109 -0.00175 -0.00284 3.13287 D73 3.13601 0.00000 -0.00100 -0.00156 -0.00255 3.13346 D74 -0.00584 0.00003 -0.00126 -0.00150 -0.00276 -0.00860 D75 -1.05306 -0.00005 -0.00095 -0.00244 -0.00339 -1.05645 D76 0.18466 0.00000 -0.00157 -0.00130 -0.00287 0.18179 D77 1.64275 -0.00011 -0.00138 -0.00169 -0.00307 1.63968 D78 2.88047 -0.00006 -0.00200 -0.00054 -0.00255 2.87793 D79 1.04885 -0.00001 -0.00022 0.00117 0.00093 1.04978 D80 -0.19275 0.00013 -0.00087 0.00065 -0.00022 -0.19297 D81 -1.64612 0.00004 0.00032 0.00057 0.00088 -1.64524 D82 -2.88772 0.00018 -0.00033 0.00005 -0.00027 -2.88799 D83 0.00051 -0.00007 0.00085 0.00051 0.00136 0.00186 D84 -3.13765 -0.00013 0.00247 -0.00065 0.00183 -3.13583 D85 -3.13885 -0.00007 -0.00038 -0.00027 -0.00066 -3.13951 D86 0.00617 -0.00013 0.00124 -0.00142 -0.00018 0.00599 D87 -1.03018 -0.00003 -0.00146 -0.00288 -0.00432 -1.03450 D88 0.20970 -0.00004 -0.00150 -0.00227 -0.00377 0.20593 D89 1.63515 -0.00007 -0.00090 -0.00114 -0.00203 1.63312 D90 2.87503 -0.00008 -0.00093 -0.00053 -0.00147 2.87356 D91 1.03683 0.00003 0.00046 0.00158 0.00203 1.03886 D92 -0.20326 0.00000 0.00038 -0.00002 0.00036 -0.20290 D93 -1.62878 0.00006 -0.00028 -0.00040 -0.00067 -1.62946 D94 -2.86887 0.00003 -0.00036 -0.00199 -0.00234 -2.87122 D95 -0.00268 0.00004 0.00153 0.00078 0.00231 -0.00037 D96 3.11667 0.00001 -0.00151 0.00044 -0.00106 3.11561 D97 3.13553 0.00011 -0.00008 0.00192 0.00184 3.13737 D98 -0.02831 0.00007 -0.00311 0.00158 -0.00153 -0.02984 D99 -1.02826 0.00002 -0.00043 -0.00253 -0.00296 -1.03123 D100 0.21617 -0.00013 0.00041 -0.00233 -0.00192 0.21424 D101 1.62760 -0.00003 -0.00089 -0.00021 -0.00110 1.62650 D102 2.87203 -0.00018 -0.00005 -0.00001 -0.00006 2.87197 D103 1.03460 0.00003 0.00056 0.00279 0.00336 1.03796 D104 -0.20429 0.00003 0.00088 0.00260 0.00347 -0.20082 D105 -1.62113 0.00008 0.00127 0.00068 0.00195 -1.61917 D106 -2.86002 0.00008 0.00159 0.00048 0.00207 -2.85796 D107 0.00319 0.00002 -0.00247 -0.00197 -0.00444 -0.00124 D108 3.13983 -0.00006 -0.00189 -0.00215 -0.00404 3.13579 D109 -3.11542 0.00005 0.00068 -0.00161 -0.00094 -3.11635 D110 0.02121 -0.00003 0.00125 -0.00179 -0.00054 0.02068 D111 2.70698 -0.00001 0.00514 0.00208 0.00722 2.71420 D112 -0.45743 -0.00004 0.00202 0.00173 0.00375 -0.45368 D113 -1.67982 -0.00011 -0.00336 -0.00468 -0.00804 -1.68787 D114 0.98258 -0.00009 -0.00367 -0.00432 -0.00800 0.97458 D115 0.23031 -0.00004 0.00009 -0.00036 -0.00026 0.23006 D116 2.89272 -0.00003 -0.00023 -0.00001 -0.00021 2.89250 D117 1.67711 0.00002 0.00113 0.00217 0.00329 1.68040 D118 -0.30536 0.00005 0.00126 0.00179 0.00303 -0.30233 D119 -0.99143 -0.00007 0.00204 0.00137 0.00341 -0.98802 D120 -0.23143 -0.00001 -0.00090 -0.00051 -0.00143 -0.23286 D121 -2.21390 0.00002 -0.00077 -0.00089 -0.00168 -2.21558 D122 -2.89998 -0.00010 0.00001 -0.00131 -0.00131 -2.90128 D123 0.35598 -0.00008 -0.00219 -0.00309 -0.00529 0.35069 D124 -1.66304 -0.00006 -0.00336 -0.00519 -0.00855 -1.67158 D125 1.05401 0.00007 -0.00208 -0.00154 -0.00362 1.05039 D126 2.22135 -0.00001 -0.00086 -0.00065 -0.00149 2.21986 D127 0.20234 0.00001 -0.00203 -0.00275 -0.00475 0.19759 D128 2.91938 0.00014 -0.00075 0.00090 0.00019 2.91956 D129 1.67967 0.00003 0.00223 0.00325 0.00549 1.68516 D130 -0.32637 0.00003 0.00260 0.00292 0.00552 -0.32084 D131 -1.02561 0.00002 0.00296 0.00282 0.00580 -1.01981 D132 -0.19783 -0.00001 0.00077 0.00105 0.00180 -0.19603 D133 -2.20387 -0.00001 0.00114 0.00072 0.00184 -2.20203 D134 -2.90311 -0.00003 0.00150 0.00062 0.00211 -2.90100 D135 -1.66865 -0.00004 -0.00265 -0.00382 -0.00645 -1.67510 D136 0.35317 -0.00008 -0.00072 -0.00234 -0.00305 0.35012 D137 1.05691 -0.00007 0.00020 -0.00137 -0.00116 1.05574 D138 0.18754 0.00003 -0.00374 -0.00290 -0.00664 0.18090 D139 2.20935 -0.00001 -0.00181 -0.00142 -0.00323 2.20612 D140 2.91309 0.00000 -0.00089 -0.00045 -0.00134 2.91174 D141 1.66608 0.00012 0.00254 0.00445 0.00697 1.67305 D142 -1.06731 0.00011 -0.00009 0.00180 0.00170 -1.06562 D143 -0.18443 0.00002 0.00369 0.00317 0.00684 -0.17759 D144 -2.91783 0.00002 0.00106 0.00053 0.00157 -2.91625 D145 3.14158 -0.00002 0.00013 0.00116 0.00128 -3.14032 D146 -0.00026 0.00001 -0.00013 0.00121 0.00109 0.00082 D147 -0.48025 0.00007 0.00037 0.00042 0.00080 -0.47944 D148 1.48163 0.00002 -0.00052 -0.00018 -0.00070 1.48093 D149 2.27884 0.00006 -0.00046 0.00114 0.00068 2.27952 D150 -2.32218 0.00004 0.00122 0.00067 0.00190 -2.32028 D151 -0.36030 -0.00001 0.00034 0.00006 0.00040 -0.35990 D152 0.43691 0.00004 0.00039 0.00138 0.00178 0.43869 D153 0.35990 -0.00018 0.00121 -0.00651 -0.00529 0.35461 D154 1.78231 -0.00012 0.00148 -0.00523 -0.00377 1.77854 D155 0.48132 0.00002 0.00074 0.00085 0.00157 0.48289 D156 -2.27395 -0.00009 0.00103 -0.00002 0.00099 -2.27296 D157 2.31949 0.00022 -0.00052 0.00013 -0.00040 2.31909 D158 -0.43577 0.00010 -0.00023 -0.00075 -0.00099 -0.43676 D159 -0.34732 -0.00013 0.00192 0.00369 0.00561 -0.34171 D160 -1.77615 -0.00012 0.00066 0.00193 0.00260 -1.77356 D161 -1.08882 0.00029 0.00015 0.00124 0.00140 -1.08741 D162 1.66083 0.00031 -0.00010 0.00113 0.00105 1.66188 D163 -0.03111 0.00001 0.00058 0.00082 0.00141 -0.02971 D164 2.30856 -0.00010 0.00111 -0.00023 0.00091 2.30947 D165 -2.31674 0.00010 -0.00013 0.00152 0.00137 -2.31537 D166 0.02293 -0.00001 0.00040 0.00047 0.00087 0.02381 D167 -0.50112 0.00004 -0.00038 -0.00013 -0.00050 -0.50162 D168 1.48737 0.00003 -0.00076 0.00002 -0.00074 1.48663 D169 2.28470 0.00006 -0.00121 0.00039 -0.00081 2.28389 D170 -2.34292 -0.00003 0.00041 -0.00018 0.00024 -2.34268 D171 -0.35442 -0.00005 0.00003 -0.00003 0.00000 -0.35443 D172 0.44291 -0.00001 -0.00041 0.00034 -0.00007 0.44284 D173 0.35224 -0.00010 0.00151 -0.00310 -0.00159 0.35065 D174 1.77267 -0.00006 0.00189 -0.00209 -0.00020 1.77247 D175 0.49489 -0.00004 0.00221 0.00257 0.00476 0.49966 D176 -1.50976 -0.00003 0.00036 -0.00013 0.00023 -1.50953 D177 -2.30032 -0.00009 0.00061 -0.00124 -0.00062 -2.30094 D178 2.34164 0.00003 0.00102 0.00210 0.00310 2.34473 D179 0.33698 0.00003 -0.00083 -0.00060 -0.00144 0.33555 D180 -0.45357 -0.00003 -0.00058 -0.00171 -0.00229 -0.45586 D181 -0.35077 0.00018 -0.00064 0.00714 0.00649 -0.34427 D182 -1.76498 0.00011 -0.00138 0.00546 0.00410 -1.76088 D183 -0.50618 -0.00004 -0.00268 -0.00224 -0.00493 -0.51111 D184 2.30383 0.00006 -0.00069 0.00031 -0.00039 2.30344 D185 -2.35468 -0.00020 -0.00194 -0.00201 -0.00395 -2.35862 D186 0.45533 -0.00010 0.00006 0.00054 0.00060 0.45593 D187 0.33566 0.00013 -0.00167 -0.00287 -0.00455 0.33111 D188 1.75459 0.00012 -0.00046 -0.00171 -0.00216 1.75243 D189 0.50321 -0.00005 0.00282 0.00180 0.00464 0.50785 D190 -1.50272 -0.00001 0.00032 0.00009 0.00042 -1.50230 D191 -2.29613 -0.00005 0.00067 -0.00051 0.00018 -2.29595 D192 2.35155 0.00001 0.00216 0.00186 0.00402 2.35556 D193 0.34562 0.00005 -0.00034 0.00014 -0.00020 0.34541 D194 -0.44779 0.00001 0.00001 -0.00046 -0.00044 -0.44824 D195 -0.35473 0.00011 -0.00122 0.00296 0.00174 -0.35299 D196 -1.76593 0.00005 -0.00149 0.00217 0.00068 -1.76525 D197 -0.01943 0.00004 -0.00139 -0.00034 -0.00173 -0.02116 D198 2.33343 -0.00007 0.00101 -0.00062 0.00039 2.33382 D199 -2.34404 0.00011 -0.00204 0.00021 -0.00183 -2.34588 D200 0.00882 0.00000 0.00036 -0.00007 0.00029 0.00911 D201 1.14366 -0.00031 0.00256 0.00049 0.00305 1.14671 D202 -1.67820 -0.00031 0.00027 -0.00118 -0.00090 -1.67910 Item Value Threshold Converged? Maximum Force 0.001253 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.030245 0.001800 NO RMS Displacement 0.005803 0.001200 NO Predicted change in Energy=-3.185111D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.260823 -0.764815 2.123078 2 6 0 0.310257 0.925207 -3.414784 3 52 0 0.643425 0.303918 5.975019 4 6 0 1.109459 0.457662 -4.483574 5 48 0 3.515323 0.471341 6.283057 6 6 0 1.855649 -0.736029 -4.343771 7 48 0 -0.782562 2.820462 6.061388 8 6 0 1.803469 -1.454028 -3.143160 9 48 0 -0.633686 -1.894798 7.359728 10 6 0 1.001770 -0.990284 -2.063453 11 52 0 3.251820 -0.756782 1.766289 12 6 0 0.253984 0.209332 -2.213889 13 52 0 -1.273691 1.678691 1.458206 14 16 0 0.935829 -1.970747 -0.553493 15 52 0 -1.138006 -3.294300 2.790006 16 6 0 1.137424 1.252049 -5.738739 17 52 0 5.060184 2.671679 5.261027 18 8 0 0.504508 2.304132 -5.940361 19 52 0 5.200920 -1.847607 6.471283 20 8 0 1.963391 0.702021 -6.711066 21 48 0 4.187214 -2.585530 3.776505 22 1 0 -0.255260 1.842789 -3.543162 23 48 0 4.051714 1.882142 2.580574 24 1 0 2.462869 -1.084202 -5.171773 25 1 0 2.375830 -2.368333 -3.022420 26 52 0 -3.646708 2.978402 5.969094 27 52 0 0.310770 5.250694 4.987312 28 1 0 -0.364492 0.567110 -1.396626 29 52 0 0.610141 -4.467576 7.626355 30 52 0 -3.483719 -2.231965 7.409696 31 1 0 1.955911 1.255659 -7.523778 32 48 0 0.410134 3.805180 2.393974 33 48 0 -3.436515 1.594505 3.346597 34 48 0 -3.292017 -2.376384 4.443439 35 48 0 0.657278 -4.528768 4.650079 36 48 0 3.063623 4.593894 4.484318 37 48 0 3.328724 -4.008883 6.817145 38 52 0 3.106219 4.382251 1.509301 39 52 0 3.396101 -5.330631 4.135810 40 48 0 -4.484503 0.253141 6.365134 41 52 0 -5.368603 -0.529603 3.634634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.790210 0.000000 3 Te 4.015723 9.416231 0.000000 4 C 6.772184 1.414084 10.470100 0.000000 5 Cd 5.424508 10.223823 2.893220 11.032167 0.000000 6 C 6.660663 2.451726 10.441667 1.414653 10.823203 7 Cd 5.427076 9.725435 2.893767 10.970815 4.902991 8 C 5.530645 2.822095 9.358273 2.435758 9.771953 9 Cd 5.431346 11.177369 2.895303 12.199853 4.896132 10 C 4.257567 2.444053 8.149872 2.822256 8.838468 11 Te 3.012213 6.190751 5.063815 6.717542 4.688167 12 C 4.445029 1.399212 8.198709 2.438232 9.105112 13 Te 2.960998 5.179059 5.095777 6.517289 6.904458 14 S 3.012298 4.118844 6.919615 4.623078 7.704284 15 Te 2.966448 7.642063 5.124937 8.487242 6.930724 16 C 8.163598 2.488332 11.762445 1.485689 12.279555 17 Te 6.685064 10.043986 5.062000 10.745573 2.876218 18 O 8.631156 2.884043 12.082898 2.428507 12.721481 19 Te 6.669624 11.372836 5.064198 11.919026 2.873010 20 O 9.115505 3.694339 12.760782 2.398048 13.088504 21 Cd 4.633074 8.892171 5.073541 9.325368 4.009826 22 H 6.258770 1.085471 9.683570 2.159956 10.613800 23 Cd 4.646132 7.131517 5.062558 7.783841 3.998307 24 H 7.626655 3.429063 11.379290 2.163950 11.607778 25 H 5.789704 3.907422 9.544426 3.424166 9.795616 26 Te 6.638699 10.388954 5.055506 11.757276 7.594645 27 Te 6.662783 9.450135 5.055376 10.644657 5.898333 28 H 3.814886 2.157888 7.444885 3.422537 8.604630 29 Te 6.642178 12.291411 5.049275 13.082724 5.885358 30 Te 6.642473 11.896695 5.051961 13.030013 7.587079 31 H 10.000873 4.438604 13.595807 3.255169 13.916738 32 Cd 4.580451 6.484280 5.013695 7.680859 5.990129 33 Cd 4.553427 7.759029 5.021964 9.125233 7.629702 34 Cd 4.539152 9.253570 5.001745 10.348738 7.604841 35 Cd 4.550852 9.742088 5.011039 10.415977 5.986329 36 Cd 6.492065 9.134336 5.146207 10.067286 4.520502 37 Cd 6.478447 11.753670 5.149783 12.352385 4.515803 38 Te 5.913146 6.634393 6.529992 7.436666 6.184766 39 Te 5.893024 10.279562 6.535140 10.631408 6.187710 40 Cd 6.445882 10.912753 5.142996 12.207731 8.003222 41 Te 5.833572 9.168436 6.505124 10.432894 9.324172 6 7 8 9 10 6 C 0.000000 7 Cd 11.308233 0.000000 8 C 1.399897 10.472943 0.000000 9 Cd 12.021291 4.893008 10.790953 0.000000 10 C 2.448184 9.149791 1.422514 9.606727 0.000000 11 Te 6.267580 6.893532 5.165904 6.904983 4.447940 12 C 2.827621 8.739144 2.455853 9.842229 1.421582 13 Te 7.020440 4.768033 6.360456 6.928737 4.970235 14 S 4.091064 8.346569 2.779599 8.067727 1.801565 15 Te 8.148466 6.943961 6.873233 4.805758 5.783009 16 C 2.532635 12.057747 3.808346 13.587101 4.307457 17 Te 10.683335 5.899186 9.912518 7.594565 9.139404 18 O 3.690157 12.081603 4.861625 13.993529 5.111836 19 Te 11.375053 7.600061 10.204660 5.902050 9.550370 20 O 2.771945 13.234940 4.171819 14.542198 5.038741 21 Cd 8.648452 7.690521 7.405693 6.046295 6.840831 22 H 3.427421 9.668572 3.907348 11.531946 3.434526 23 Cd 7.721662 6.030484 6.996125 7.684957 6.254596 24 H 1.084217 12.327333 2.164914 12.933841 3.435882 25 H 2.163555 10.927699 1.085416 10.819909 2.169487 26 Te 12.264915 2.869983 11.505827 5.895782 10.093595 27 Te 11.193597 2.873159 10.643591 7.588044 9.441429 28 H 3.913166 7.802202 3.440267 9.099846 2.176421 29 Te 12.599986 7.583155 11.246686 2.870084 10.302296 30 Te 12.995794 5.885677 11.828876 2.870342 10.554711 31 H 3.753574 13.946490 5.153199 15.432114 5.980786 32 Cd 8.252836 3.980216 7.762764 7.631384 6.573824 33 Cd 9.621859 3.989553 8.880762 6.011348 7.459769 34 Cd 10.315246 5.993524 9.185380 3.975348 7.918177 35 Cd 9.834140 7.620768 8.455907 3.993317 7.596779 36 Cd 10.382795 4.519442 9.815486 8.002574 8.849157 37 Cd 11.723804 8.007109 10.395257 4.523765 9.663937 38 Te 7.875225 6.187350 7.576590 9.360327 6.786562 39 Te 9.766609 9.359988 8.399281 6.199821 7.937398 40 Cd 12.484255 4.515281 11.526520 4.520138 10.133429 41 Te 10.765100 6.176070 9.911189 6.177340 8.559327 11 12 13 14 15 11 Te 0.000000 12 C 5.075649 0.000000 13 Te 5.148465 4.239939 0.000000 14 S 3.495556 2.823929 4.716705 0.000000 15 Te 5.172772 6.265145 5.150023 4.151093 0.000000 16 C 8.051802 3.780515 7.602073 6.108505 9.929067 17 Te 5.218977 9.221555 7.454224 8.507118 8.950777 18 O 8.735523 4.282236 7.634917 6.890499 10.500457 19 Te 5.208249 10.204674 8.915509 8.219102 7.471727 20 O 8.697913 4.836261 8.841356 6.790823 10.763810 21 Cd 2.874065 7.691968 7.306133 5.449618 5.462006 22 H 6.873692 2.166674 5.106643 4.989977 8.202313 23 Cd 2.875206 6.340971 5.446195 5.863094 7.332981 24 H 6.990447 3.911711 8.096424 4.944323 9.013366 25 H 5.127981 3.435158 7.055027 2.885702 6.854834 26 Te 8.899711 9.478627 5.260093 9.382850 7.466390 27 Te 7.423916 8.790668 5.265388 9.123619 8.941143 28 H 4.983415 1.085558 3.195672 2.973622 5.747756 29 Te 7.422185 10.900950 8.909068 8.558630 5.274739 30 Te 8.910201 10.608663 7.456385 9.111148 5.288899 31 H 9.593469 5.673295 9.554335 7.748235 11.689679 32 Cd 5.411160 5.846957 2.869301 6.505786 7.277101 33 Cd 7.263590 6.815973 2.872441 6.858507 5.430778 34 Cd 7.253416 7.973711 5.424840 6.558091 2.866387 35 Cd 5.410709 8.350227 7.242185 5.805017 2.864756 36 Cd 6.004400 8.484364 6.038879 8.544095 9.096592 37 Cd 6.007764 10.431057 9.069121 8.012880 6.056415 38 Te 5.147514 6.277790 5.147375 7.023269 8.864711 39 Te 5.153207 8.993484 8.837823 6.271468 5.149365 40 Cd 9.056489 9.800755 6.034853 9.066040 6.046893 41 Te 8.823492 8.146455 5.136312 7.704750 5.123953 16 17 18 19 20 16 C 0.000000 17 Te 11.764278 0.000000 18 O 1.244232 12.097949 0.000000 19 Te 13.236483 4.680648 13.904752 0.000000 20 O 1.389307 12.522008 2.299802 13.811463 0.000000 21 Cd 10.703648 5.532100 11.484276 2.972198 11.213497 22 H 2.666290 10.317691 2.556687 11.986577 4.032292 23 Cd 8.837481 2.970725 9.239430 5.510836 9.596267 24 H 2.745236 11.388415 3.988322 11.985010 2.410288 25 H 4.692462 10.060962 5.817916 9.918804 4.816979 26 Te 12.764857 8.741019 12.630216 10.090743 14.051391 27 Te 11.476963 5.411393 11.319620 8.746520 12.659922 28 H 4.645303 8.841982 4.941450 9.935223 5.803491 29 Te 14.547092 8.738800 15.163211 5.410516 15.300904 30 Te 14.365745 10.082697 14.652854 8.743644 15.416718 31 H 1.963746 13.232265 2.390204 14.697689 0.983399 32 Cd 8.555024 5.579227 8.468954 8.457545 9.743919 33 Cd 10.177501 8.776061 10.113497 9.809031 11.450419 34 Cd 11.681705 9.793398 12.006004 8.747671 12.709008 35 Cd 11.898568 8.461991 12.604336 5.581227 12.575480 36 Cd 10.926530 2.878270 10.975701 7.071704 11.903520 37 Cd 13.788743 7.074558 14.511524 2.880253 14.389901 38 Te 8.136855 4.562837 8.159960 8.235299 9.078799 39 Te 12.080563 8.250591 12.968428 4.565442 12.494009 40 Cd 13.383109 9.908049 13.435847 9.911197 14.586426 41 Te 11.548281 11.029640 11.584646 11.022637 12.740037 21 22 23 24 25 21 Cd 0.000000 22 H 9.639663 0.000000 23 Cd 4.626954 7.486769 0.000000 24 H 9.235747 4.313684 8.451184 0.000000 25 H 7.039436 4.992730 7.229707 2.505252 0.000000 26 Te 9.855716 10.162409 8.482309 13.339813 12.070869 27 Te 8.826057 9.203433 5.579802 12.164269 11.245881 28 H 7.577496 2.499381 6.086895 4.997253 4.332366 29 Te 5.582016 12.857983 8.810406 13.366821 10.996404 30 Te 8.495193 12.124011 9.850332 13.963260 11.965866 31 H 12.142069 4.591221 10.338413 3.356171 5.794124 32 Cd 7.551085 6.288347 4.122377 9.239064 8.444734 33 Cd 8.705100 7.592813 7.532802 10.702375 9.489564 34 Cd 7.511821 9.529381 8.691127 11.280105 9.373559 35 Cd 4.123077 10.419149 7.543528 10.563805 8.154026 36 Cd 7.301204 9.111750 3.457479 11.217921 10.261421 37 Cd 3.465319 12.426704 7.292149 12.370838 10.020801 38 Te 7.406668 6.578435 2.879606 8.656371 8.163354 39 Te 2.879330 11.124612 7.407610 10.272983 7.813861 40 Cd 9.484605 10.889802 9.478583 13.533465 11.918995 41 Te 9.775511 9.126624 9.781101 11.797980 10.376586 26 27 28 29 30 26 Te 0.000000 27 Te 4.667852 0.000000 28 H 8.416716 7.946483 0.000000 29 Te 8.735552 10.074669 10.378447 0.000000 30 Te 5.408311 8.732484 9.752728 4.669538 0.000000 31 H 14.711043 13.236093 6.587895 16.250940 16.271501 32 Cd 5.470194 2.970654 5.045174 9.790623 8.761659 33 Cd 2.972683 5.486512 5.743782 8.452253 5.581475 34 Cd 5.579172 8.452703 7.165258 5.452603 2.975951 35 Cd 8.753383 9.791408 7.973370 2.977278 5.480752 36 Cd 7.059952 2.874473 7.909011 9.899607 9.900397 37 Cd 9.909491 9.909396 10.101762 2.873311 7.065263 38 Te 8.213561 4.545909 5.919928 11.043921 11.044899 39 Te 11.045457 11.054807 8.918141 4.548663 8.225082 40 Cd 2.878506 7.061768 8.793064 7.059125 2.875488 41 Te 4.552003 8.215646 7.180354 8.196758 4.549936 31 32 33 34 35 31 H 0.000000 32 Cd 10.356220 0.000000 33 Cd 12.139116 4.537762 0.000000 34 Cd 13.562698 7.491192 4.122123 0.000000 35 Cd 13.540637 8.637463 7.480152 4.502487 0.000000 36 Cd 12.512601 3.468805 7.248624 9.432953 9.436150 37 Cd 15.338256 9.441514 9.445164 7.220371 3.478948 38 Te 9.627840 2.895606 7.345377 9.758368 9.760536 39 Te 13.468458 9.767959 9.760379 7.318000 2.899760 40 Cd 15.342289 7.234954 3.465414 3.468333 7.228138 41 Te 13.466471 7.329624 2.885786 2.894300 7.303129 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.917406 0.000000 38 Te 2.982839 9.931458 0.000000 39 Te 9.936206 2.990170 10.065915 0.000000 40 Cd 8.908076 8.911548 9.911999 9.912230 0.000000 41 Te 9.903263 9.893294 10.023271 10.006052 2.974887 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.537354 -0.026383 2.074090 2 6 0 -4.961959 0.723260 5.732975 3 52 0 0.740791 0.071307 -1.731541 4 6 0 -5.523683 -0.191386 6.653585 5 48 0 -0.260677 -2.432521 -2.779695 6 6 0 -4.842153 -1.389877 6.970417 7 48 0 -0.532125 2.462850 -2.748445 8 6 0 -3.609746 -1.670795 6.368778 9 48 0 3.614566 0.232103 -1.417939 10 6 0 -3.038074 -0.755684 5.441789 11 52 0 -1.845809 -2.701996 1.624127 12 6 0 -3.729444 0.446948 5.131018 13 52 0 -2.146414 2.436426 1.737925 14 16 0 -1.431185 -1.142978 4.725169 15 52 0 2.213318 0.103188 3.177188 16 6 0 -6.834427 0.145503 7.266552 17 52 0 -3.026591 -2.835726 -3.457761 18 8 0 -7.489030 1.180272 7.045512 19 52 0 0.928961 -4.971724 -2.154079 20 8 0 -7.290314 -0.830446 8.143971 21 48 0 0.301639 -4.366748 0.687475 22 1 0 -5.500769 1.637465 5.504591 23 48 0 -3.609783 -2.258402 -0.602627 24 1 0 -5.283243 -2.081551 7.679327 25 1 0 -3.080221 -2.589623 6.600048 26 52 0 0.351189 5.101896 -2.047023 27 52 0 -3.330605 2.566707 -3.390919 28 1 0 -3.297407 1.153056 4.428741 29 52 0 5.197491 -2.023916 -0.616623 30 52 0 4.937238 2.638230 -0.581305 31 1 0 -8.158428 -0.571987 8.526920 32 48 0 -3.789668 1.859608 -0.542400 33 48 0 -0.210454 4.322920 0.766267 34 48 0 3.276579 2.427150 1.879170 35 48 0 3.523146 -2.068449 1.844834 36 48 0 -4.147501 -0.188312 -3.319195 37 48 0 3.399794 -4.252064 -0.860659 38 52 0 -5.709093 -0.295356 -0.780042 39 52 0 2.811368 -4.874980 2.004100 40 48 0 2.884515 4.643996 -0.759241 41 52 0 2.222043 5.113215 2.102737 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0102420 0.0098408 0.0079863 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3913.8949619364 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15849 LenP2D= 42188. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7623 S= 0.5061 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) = -1160.84962354 A.U. after 14 cycles Convg = 0.4328D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7623 S= 0.5061 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7623, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15849 LenP2D= 42188. 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 -0.000105373 -0.000432805 -0.001313104 2 6 -0.000377037 -0.000272587 0.000570554 3 52 0.000103709 0.000176450 0.000638908 4 6 0.000476702 -0.000180040 -0.000763159 5 48 0.000363015 0.000052252 -0.000035205 6 6 0.000176887 -0.000194952 0.000265629 7 48 -0.000221285 0.000360720 -0.000008053 8 6 -0.000016352 0.000603100 -0.000133867 9 48 -0.000250608 -0.000307508 0.000138886 10 6 -0.000256690 0.000084098 -0.000378508 11 52 -0.000061072 0.000056981 0.000137487 12 6 0.000396264 -0.000040123 0.000028936 13 52 0.000032483 -0.000024665 0.000252708 14 16 -0.000133914 0.000138904 0.000749524 15 52 0.000144288 0.000392917 0.000231614 16 6 -0.000514763 0.000700407 -0.000033102 17 52 -0.000155773 -0.000195760 -0.000347326 18 8 0.000280129 -0.000345308 0.000000599 19 52 -0.000150898 -0.000150660 -0.000270773 20 8 0.000114347 -0.000475304 0.000408196 21 48 -0.000016712 -0.000261959 0.000336258 22 1 -0.000178243 0.000177005 -0.000011971 23 48 0.000092758 0.000192005 0.000291805 24 1 0.000223139 -0.000034066 -0.000059774 25 1 -0.000117413 -0.000274040 -0.000076843 26 52 0.000081049 -0.000134763 -0.000252573 27 52 0.000007259 -0.000224551 -0.000207413 28 1 -0.000023261 0.000018354 0.000143447 29 52 0.000054500 -0.000014402 -0.000270838 30 52 0.000186349 -0.000062228 -0.000339309 31 1 -0.000105884 0.000189384 -0.000128751 32 48 0.000203573 0.000086972 0.000108371 33 48 -0.000020044 -0.000013241 0.000194054 34 48 -0.000090408 0.000040222 0.000104600 35 48 0.000380684 -0.000106418 0.000122197 36 48 -0.000008258 0.000233568 0.000023394 37 48 0.000008566 -0.000273621 -0.000549400 38 52 -0.000036180 0.000092934 -0.000149498 39 52 -0.000092875 0.000336578 0.000549651 40 48 -0.000197629 0.000078173 0.000055353 41 52 -0.000195029 0.000007975 -0.000022700 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313104 RMS 0.000285356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000682936 RMS 0.000133357 Search for a local minimum. Step number 35 out of a maximum of 100 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 27 28 29 30 31 32 33 34 35 DE= -4.97D-05 DEPred=-3.19D-05 R= 1.56D+00 SS= 1.41D+00 RLast= 1.02D-01 DXNew= 7.2980D-01 3.0702D-01 Trust test= 1.56D+00 RLast= 1.02D-01 DXMaxT set to 4.34D-01 ITU= 1 1 -1 1 0 1 0 -1 0 1 -1 1 -1 1 0 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00113 0.00222 0.00372 0.00581 0.00676 Eigenvalues --- 0.01011 0.01167 0.01220 0.01310 0.01348 Eigenvalues --- 0.01394 0.01488 0.01674 0.01875 0.01996 Eigenvalues --- 0.02042 0.02186 0.02237 0.02255 0.02312 Eigenvalues --- 0.02448 0.02518 0.02596 0.02649 0.02811 Eigenvalues --- 0.02885 0.02907 0.03001 0.03191 0.03400 Eigenvalues --- 0.03405 0.03652 0.04017 0.04807 0.05118 Eigenvalues --- 0.05288 0.05590 0.05630 0.05780 0.06201 Eigenvalues --- 0.06258 0.06322 0.06436 0.06549 0.06709 Eigenvalues --- 0.06732 0.06801 0.06889 0.06941 0.07055 Eigenvalues --- 0.07101 0.07153 0.07274 0.07431 0.07463 Eigenvalues --- 0.07541 0.07633 0.07735 0.07812 0.07814 Eigenvalues --- 0.07893 0.08127 0.08169 0.08224 0.08286 Eigenvalues --- 0.08442 0.08515 0.08704 0.08855 0.09023 Eigenvalues --- 0.09322 0.09773 0.09845 0.10183 0.10610 Eigenvalues --- 0.10906 0.11582 0.11674 0.12118 0.12839 Eigenvalues --- 0.13139 0.14398 0.15073 0.15317 0.15466 Eigenvalues --- 0.15776 0.15826 0.16008 0.16088 0.16187 Eigenvalues --- 0.17003 0.18405 0.20197 0.21135 0.22004 Eigenvalues --- 0.22725 0.23333 0.24548 0.24910 0.25407 Eigenvalues --- 0.25678 0.26613 0.27696 0.28420 0.28492 Eigenvalues --- 0.29993 0.33109 0.35998 0.37180 0.37240 Eigenvalues --- 0.37426 0.38333 0.41031 0.44456 0.55296 Eigenvalues --- 0.61166 0.85956 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.86176145D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.51306 -1.03170 -0.13281 -0.29509 -0.05346 Iteration 1 RMS(Cart)= 0.01691411 RMS(Int)= 0.00037334 Iteration 2 RMS(Cart)= 0.00068779 RMS(Int)= 0.00018479 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00018479 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018479 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 7.58862 0.00038 0.13536 0.06781 0.20307 7.79169 R2 5.69226 -0.00005 0.00727 0.00225 0.00989 5.70214 R3 5.59547 -0.00005 0.00406 -0.00071 0.00381 5.59928 R4 5.69242 -0.00058 -0.02629 -0.01817 -0.04445 5.64796 R5 5.60577 -0.00029 0.00112 -0.00429 -0.00312 5.60266 R6 2.67223 0.00068 0.00144 -0.00024 0.00119 2.67342 R7 2.64413 -0.00015 0.00027 -0.00052 -0.00025 2.64388 R8 2.05124 0.00025 -0.00063 0.00018 -0.00046 2.05079 R9 5.46739 0.00021 -0.01174 -0.00177 -0.01355 5.45385 R10 5.46843 0.00026 -0.01211 -0.00148 -0.01358 5.45485 R11 5.47133 0.00027 -0.01311 -0.00143 -0.01426 5.45707 R12 2.67331 0.00013 0.00063 0.00047 0.00109 2.67440 R13 2.80755 -0.00017 0.00027 0.00023 0.00050 2.80804 R14 5.43526 0.00003 0.00059 0.00102 0.00152 5.43679 R15 5.42920 0.00008 -0.00104 0.00047 -0.00057 5.42863 R16 2.64542 -0.00027 -0.00039 -0.00037 -0.00076 2.64466 R17 2.04887 0.00018 -0.00026 0.00004 -0.00022 2.04865 R18 5.42348 0.00003 0.00062 0.00039 0.00105 5.42453 R19 5.42948 0.00001 -0.00144 -0.00025 -0.00177 5.42771 R20 2.68816 -0.00001 0.00125 -0.00012 0.00113 2.68929 R21 2.05114 0.00016 -0.00034 0.00021 -0.00013 2.05101 R22 5.42367 0.00006 0.00016 0.00066 0.00091 5.42458 R23 5.42416 -0.00004 0.00151 0.00033 0.00187 5.42603 R24 2.68640 -0.00036 0.00019 0.00016 0.00035 2.68676 R25 3.40446 0.00013 -0.00167 0.00014 -0.00153 3.40293 R26 5.43120 0.00013 -0.00133 0.00028 -0.00109 5.43010 R27 5.43335 0.00013 -0.00099 0.00045 -0.00056 5.43279 R28 2.05141 0.00013 -0.00025 0.00006 -0.00019 2.05122 R29 5.42219 0.00007 0.00047 0.00046 0.00099 5.42318 R30 5.42813 0.00006 0.00120 0.00080 0.00185 5.42997 R31 5.41669 0.00004 0.00149 0.00021 0.00176 5.41845 R32 5.41360 0.00009 0.00129 0.00116 0.00248 5.41608 R33 2.35126 -0.00043 0.00064 0.00002 0.00066 2.35192 R34 2.62541 -0.00008 -0.00148 0.00007 -0.00141 2.62399 R35 5.61386 -0.00027 0.01226 -0.00172 0.01049 5.62434 R36 5.43914 0.00011 -0.00141 0.00184 0.00048 5.43962 R37 5.61664 -0.00059 0.00982 -0.00087 0.00901 5.62565 R38 5.44289 0.00008 0.00001 0.00182 0.00176 5.44465 R39 1.85835 0.00022 -0.00103 0.00001 -0.00102 1.85734 R40 5.44114 -0.00023 -0.00365 -0.00087 -0.00458 5.43657 R41 7.79016 -0.00007 -0.01812 -0.00809 -0.02649 7.76368 R42 5.44167 0.00011 -0.00579 -0.00123 -0.00704 5.43463 R43 5.61756 -0.00018 0.00396 -0.00157 0.00237 5.61993 R44 5.43959 0.00007 0.00041 0.00203 0.00240 5.44199 R45 5.61372 -0.00013 0.01019 -0.00064 0.00953 5.62325 R46 5.43197 0.00000 -0.00121 0.00076 -0.00041 5.43156 R47 5.62624 -0.00052 0.00539 -0.00171 0.00375 5.62999 R48 5.42977 0.00007 0.00108 0.00203 0.00305 5.43282 R49 5.62373 -0.00021 0.00894 0.00011 0.00907 5.63280 R50 5.43388 0.00014 -0.00059 0.00206 0.00142 5.43531 R51 5.47190 0.00002 -0.00229 -0.00133 -0.00361 5.46829 R52 7.78968 -0.00014 -0.00378 -0.00516 -0.00918 7.78050 R53 5.45335 0.00012 -0.00285 0.00191 -0.00093 5.45242 R54 5.46943 0.00012 -0.00574 0.00108 -0.00467 5.46477 R55 5.47975 -0.00028 -0.00249 -0.00119 -0.00375 5.47600 A1 1.58910 -0.00004 -0.01607 -0.00664 -0.02265 1.56645 A2 1.61595 -0.00003 -0.01271 -0.00554 -0.01842 1.59752 A3 2.78618 -0.00013 -0.00954 -0.00551 -0.01555 2.77063 A4 1.62703 -0.00002 -0.00653 -0.00338 -0.00978 1.61725 A5 2.07807 0.00005 -0.00552 -0.00157 -0.00800 2.07007 A6 1.23800 -0.00008 0.00072 -0.00033 0.00013 1.23813 A7 2.09109 -0.00006 0.00645 0.00190 0.00782 2.09891 A8 1.82036 0.00015 0.01138 0.00707 0.01743 1.83780 A9 2.10572 0.00003 0.00447 0.00181 0.00570 2.11142 A10 1.53486 0.00000 0.02195 0.00820 0.03094 1.56579 A11 2.09701 -0.00001 -0.00045 0.00019 -0.00028 2.09673 A12 2.07665 0.00004 0.00084 -0.00005 0.00078 2.07743 A13 2.10953 -0.00003 -0.00039 -0.00015 -0.00054 2.10899 A14 1.78452 -0.00007 -0.00289 -0.00377 -0.00667 1.77785 A15 1.78557 -0.00006 -0.00766 -0.00483 -0.01234 1.77323 A16 1.78710 -0.00009 -0.00989 -0.00646 -0.01642 1.77068 A17 2.02155 0.00007 0.00656 0.00415 0.01063 2.03218 A18 2.01625 0.00002 0.00428 0.00315 0.00714 2.02340 A19 2.01393 0.00006 0.00345 0.00313 0.00617 2.02011 A20 2.09718 -0.00011 0.00034 -0.00029 0.00004 2.09722 A21 2.06280 0.00011 -0.00009 -0.00020 -0.00029 2.06251 A22 2.12320 0.00000 -0.00024 0.00049 0.00025 2.12345 A23 2.14075 -0.00007 0.00056 -0.00069 -0.00020 2.14055 A24 2.14438 -0.00009 0.00227 0.00040 0.00278 2.14716 A25 1.90248 0.00013 -0.00307 0.00040 -0.00274 1.89974 A26 2.09195 -0.00015 -0.00030 0.00000 -0.00031 2.09164 A27 2.08393 0.00013 -0.00014 0.00011 -0.00003 2.08391 A28 2.10731 0.00002 0.00045 -0.00011 0.00033 2.10764 A29 2.13966 -0.00006 0.00363 0.00053 0.00420 2.14386 A30 2.13756 -0.00008 0.00112 -0.00059 0.00053 2.13809 A31 1.89778 0.00011 -0.00276 0.00038 -0.00247 1.89531 A32 2.09991 0.00019 0.00029 0.00026 0.00055 2.10045 A33 2.10341 -0.00010 -0.00001 0.00005 0.00003 2.10344 A34 2.07987 -0.00009 -0.00027 -0.00031 -0.00059 2.07928 A35 2.13413 -0.00005 0.00044 -0.00001 0.00054 2.13467 A36 2.13590 -0.00005 0.00341 0.00062 0.00421 2.14012 A37 1.90011 0.00006 -0.00315 -0.00006 -0.00350 1.89661 A38 2.08430 0.00013 -0.00007 -0.00038 -0.00048 2.08382 A39 2.07073 0.00010 -0.00153 -0.00019 -0.00175 2.06898 A40 2.12786 -0.00023 0.00149 0.00057 0.00203 2.12989 A41 1.81175 0.00001 0.00398 0.00222 0.00609 1.81784 A42 1.81847 0.00001 0.01304 0.00522 0.01850 1.83697 A43 1.87064 0.00008 -0.00096 0.00046 -0.00072 1.86992 A44 2.09602 -0.00005 0.00022 0.00023 0.00044 2.09647 A45 2.09490 0.00008 -0.00053 -0.00035 -0.00088 2.09401 A46 2.09225 -0.00004 0.00032 0.00012 0.00044 2.09269 A47 1.80723 0.00001 0.00490 0.00225 0.00725 1.81448 A48 1.79098 0.00003 0.00487 0.00245 0.00748 1.79846 A49 1.82263 0.00011 0.00102 0.00107 0.00192 1.82456 A50 2.13537 0.00002 -0.00456 -0.00173 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0.00104 0.01019 -0.33408 D182 -1.76088 0.00007 0.00474 -0.00094 0.00390 -1.75698 D183 -0.51111 -0.00001 -0.01054 -0.00285 -0.01348 -0.52459 D184 2.30344 0.00009 -0.00140 0.00075 -0.00075 2.30269 D185 -2.35862 -0.00021 -0.00818 -0.00349 -0.01171 -2.37033 D186 0.45593 -0.00010 0.00096 0.00012 0.00102 0.45695 D187 0.33111 0.00017 -0.00868 -0.00249 -0.01120 0.31991 D188 1.75243 0.00014 -0.00369 -0.00064 -0.00425 1.74818 D189 0.50785 -0.00008 0.01030 0.00274 0.01316 0.52101 D190 -1.50230 -0.00003 0.00101 0.00005 0.00123 -1.50107 D191 -2.29595 -0.00007 0.00104 -0.00099 0.00021 -2.29574 D192 2.35556 -0.00001 0.00858 0.00346 0.01203 2.36760 D193 0.34541 0.00004 -0.00071 0.00077 0.00010 0.34552 D194 -0.44824 0.00000 -0.00068 -0.00027 -0.00091 -0.44915 D195 -0.35299 0.00011 0.00130 0.00497 0.00629 -0.34670 D196 -1.76525 0.00005 -0.00061 0.00314 0.00247 -1.76278 D197 -0.02116 0.00005 -0.00424 -0.00020 -0.00450 -0.02566 D198 2.33382 -0.00006 0.00176 0.00060 0.00233 2.33615 D199 -2.34588 0.00009 -0.00515 -0.00080 -0.00598 -2.35186 D200 0.00911 -0.00001 0.00085 -0.00001 0.00084 0.00995 D201 1.14671 -0.00036 0.00762 0.00104 0.00872 1.15543 D202 -1.67910 -0.00037 -0.00100 -0.00191 -0.00282 -1.68192 Item Value Threshold Converged? Maximum Force 0.000683 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.089812 0.001800 NO RMS Displacement 0.017332 0.001200 NO Predicted change in Energy=-8.269805D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.238663 -0.806569 2.078285 2 6 0 0.299700 0.917620 -3.418828 3 52 0 0.651739 0.321624 6.022546 4 6 0 1.111001 0.467734 -4.486915 5 48 0 3.520476 0.474981 6.298456 6 6 0 1.871829 -0.717877 -4.351456 7 48 0 -0.778891 2.828434 6.062022 8 6 0 1.826878 -1.441216 -3.154234 9 48 0 -0.632253 -1.876906 7.385254 10 6 0 1.016518 -0.993273 -2.073535 11 52 0 3.239824 -0.770335 1.767340 12 6 0 0.248604 0.193967 -2.222525 13 52 0 -1.282526 1.657322 1.450062 14 16 0 0.959629 -1.985453 -0.571849 15 52 0 -1.158330 -3.320149 2.799640 16 6 0 1.133394 1.270378 -5.737241 17 52 0 5.064833 2.667222 5.256196 18 8 0 0.489109 2.317101 -5.932827 19 52 0 5.203183 -1.847025 6.469418 20 8 0 1.966523 0.735274 -6.710715 21 48 0 4.176649 -2.597330 3.777657 22 1 0 -0.284527 1.823207 -3.546543 23 48 0 4.051940 1.866718 2.574508 24 1 0 2.485508 -1.053919 -5.179554 25 1 0 2.412664 -2.347136 -3.035311 26 52 0 -3.643317 2.987495 5.963362 27 52 0 0.311131 5.245115 4.956964 28 1 0 -0.382330 0.536086 -1.408218 29 52 0 0.604820 -4.454296 7.643824 30 52 0 -3.483008 -2.217070 7.430393 31 1 0 1.955672 1.293471 -7.519611 32 48 0 0.419850 3.775995 2.371496 33 48 0 -3.439947 1.588843 3.346738 34 48 0 -3.295642 -2.372544 4.459603 35 48 0 0.650868 -4.527834 4.665825 36 48 0 3.065250 4.582700 4.469741 37 48 0 3.325669 -4.002034 6.832883 38 52 0 3.115858 4.365063 1.500863 39 52 0 3.385964 -5.337558 4.155238 40 48 0 -4.484612 0.264438 6.376035 41 52 0 -5.373365 -0.531263 3.650013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.761493 0.000000 3 Te 4.123184 9.466714 0.000000 4 C 6.744380 1.414714 10.520505 0.000000 5 Cd 5.497500 10.246704 2.886052 11.051238 0.000000 6 C 6.634506 2.452802 10.497100 1.415233 10.842582 7 Cd 5.488062 9.731448 2.886582 10.973817 4.907055 8 C 5.504948 2.822479 9.418165 2.435695 9.792519 9 Cd 5.483433 11.198486 2.887757 12.226392 4.894656 10 C 4.228182 2.444412 8.210270 2.822742 8.860914 11 Te 3.017444 6.195955 5.098759 6.721637 4.707505 12 C 4.415669 1.399080 8.255907 2.438471 9.131880 13 Te 2.963011 5.172687 5.141311 6.510898 6.926304 14 S 2.988774 4.119299 6.993100 4.622638 7.733872 15 Te 2.964799 7.665108 5.189025 8.520083 6.966775 16 C 8.136135 2.488880 11.807824 1.485952 12.295887 17 Te 6.742273 10.051051 5.056137 10.742380 2.877024 18 O 8.602205 2.883507 12.121852 2.428491 12.735261 19 Te 6.709029 11.378261 5.061460 11.922471 2.872707 20 O 9.088966 3.694330 12.807642 2.397662 13.104239 21 Cd 4.647841 8.898033 5.097530 9.332522 4.027914 22 H 6.231223 1.085229 9.731332 2.160811 10.640479 23 Cd 4.683351 7.134435 5.083074 7.776243 4.010883 24 H 7.601692 3.429997 11.434241 2.164359 11.625551 25 H 5.766150 3.907727 9.605618 3.424175 9.813807 26 Te 6.675217 10.385435 5.055481 11.754192 7.599010 27 Te 6.701860 9.427685 5.048985 10.613671 5.903700 28 H 3.787355 2.157147 7.505434 3.422438 8.638777 29 Te 6.664474 12.301742 5.043824 13.101047 5.882928 30 Te 6.669739 11.909691 5.052042 13.051257 7.587964 31 H 9.973860 4.438461 13.639455 3.254621 13.930453 32 Cd 4.595508 6.458529 5.031562 7.645919 5.994296 33 Cd 4.569370 7.759406 5.050513 9.128753 7.642042 34 Cd 4.540293 9.263980 5.028235 10.369468 7.612439 35 Cd 4.551164 9.753865 5.035666 10.437436 5.994021 36 Cd 6.538568 9.127464 5.137413 10.048567 4.519379 37 Cd 6.507442 11.766777 5.147870 12.370182 4.513006 38 Te 5.946212 6.634680 6.547282 7.420385 6.189778 39 Te 5.894837 10.296541 6.556613 10.656627 6.196539 40 Cd 6.475110 10.920423 5.148818 12.221125 8.008232 41 Te 5.834466 9.178859 6.531325 10.452493 9.334194 6 7 8 9 10 6 C 0.000000 7 Cd 11.315616 0.000000 8 C 1.399493 10.486149 0.000000 9 Cd 12.056705 4.890058 10.831341 0.000000 10 C 2.448740 9.166036 1.423112 9.641988 0.000000 11 Te 6.270074 6.895325 5.164144 6.912195 4.443546 12 C 2.828192 8.753850 2.456187 9.867818 1.421770 13 Te 7.017774 4.784906 6.361515 6.938308 4.972624 14 S 4.089534 8.378795 2.777954 8.115501 1.800755 15 Te 8.190963 6.970809 6.920294 4.836069 5.821697 16 C 2.533544 12.054335 3.808621 13.609658 4.308192 17 Te 10.675258 5.901224 9.904491 7.592021 9.138545 18 O 3.691035 12.072518 4.861600 14.007798 5.111836 19 Te 11.378235 7.603361 10.206802 5.906942 9.551916 20 O 2.772493 13.231079 4.171950 14.569608 5.039229 21 Cd 8.656040 7.695103 7.410070 6.054693 6.840751 22 H 3.428537 9.673645 3.907480 11.546252 3.434390 23 Cd 7.707268 6.035278 6.979384 7.687630 6.244808 24 H 1.084100 12.332964 2.164651 12.971975 3.436418 25 H 2.163152 10.942304 1.085347 10.866499 2.169604 26 Te 12.269561 2.870536 11.518120 5.894971 10.107042 27 Te 11.164218 2.872220 10.620549 7.583519 9.425655 28 H 3.913606 7.824105 3.440770 9.121959 2.176778 29 Te 12.627466 7.579902 11.276973 2.870566 10.323528 30 Te 13.028194 5.885728 11.867231 2.871333 10.586220 31 H 3.753632 13.938964 5.152827 15.456508 5.980883 32 Cd 8.215913 3.994350 7.728694 7.628891 6.546772 33 Cd 9.633178 3.998821 8.898502 6.016990 7.477082 34 Cd 10.347726 5.995995 9.223778 3.987321 7.948521 35 Cd 9.864982 7.622877 8.489024 4.008630 7.618778 36 Cd 10.360207 4.515554 9.795209 7.993638 8.837603 37 Cd 11.746862 8.006055 10.418573 4.526193 9.680346 38 Te 7.850703 6.191484 7.552766 9.361441 6.774608 39 Te 9.797852 9.362973 8.428559 6.209282 7.955168 40 Cd 12.507932 4.517195 11.557257 4.521565 10.160684 41 Te 10.795888 6.181792 9.948332 6.183925 8.590871 11 12 13 14 15 11 Te 0.000000 12 C 5.079006 0.000000 13 Te 5.142552 4.239536 0.000000 14 S 3.485341 2.824917 4.731299 0.000000 15 Te 5.187577 6.288928 5.158682 4.199298 0.000000 16 C 8.057313 3.780839 7.592346 6.108347 9.960085 17 Te 5.226813 9.232785 7.469639 8.512707 8.978365 18 O 8.740209 4.281574 7.621092 6.890097 10.523717 19 Te 5.208031 10.210945 8.918453 8.222309 7.490409 20 O 8.704342 4.836126 8.832032 6.789836 10.800834 21 Cd 2.873487 7.695652 7.302216 5.444430 5.471836 22 H 6.883667 2.166028 5.097998 4.990253 8.215333 23 Cd 2.874909 6.346257 5.455708 5.856719 7.355351 24 H 6.993479 3.912158 8.093252 4.942369 9.059851 25 H 5.122103 3.435256 7.057527 2.882840 6.909805 26 Te 8.894130 9.484704 5.264274 9.414155 7.481355 27 Te 7.411923 8.778558 5.264064 9.125209 8.954168 28 H 4.991083 1.085458 3.199577 2.976327 5.760104 29 Te 7.419426 10.912290 8.903743 8.585940 5.278362 30 Te 8.908405 10.626234 7.457706 9.155684 5.297620 31 H 9.599781 5.672928 9.543236 7.746925 11.724737 32 Cd 5.383900 5.827974 2.869826 6.492220 7.282116 33 Cd 7.258069 6.824059 2.873418 6.891094 5.440890 34 Cd 7.247597 7.987458 5.417544 6.600960 2.867321 35 Cd 5.405803 8.361016 7.234313 5.830288 2.866068 36 Cd 5.999036 8.484155 6.048095 8.543530 9.114982 37 Cd 6.009241 10.443905 9.068546 8.030865 6.069453 38 Te 5.143802 6.283535 5.165291 7.019581 8.889207 39 Te 5.155865 9.006479 8.834089 6.282441 5.153465 40 Cd 9.054157 9.815474 6.038103 9.109054 6.058384 41 Te 8.819788 8.162059 5.134652 7.748910 5.125187 16 17 18 19 20 16 C 0.000000 17 Te 11.758530 0.000000 18 O 1.244582 12.093554 0.000000 19 Te 13.239484 4.676481 13.906046 0.000000 20 O 1.388558 12.511551 2.300009 13.815215 0.000000 21 Cd 10.712323 5.539897 11.491000 2.976963 11.224832 22 H 2.667448 10.335194 2.556715 11.996044 4.032718 23 Cd 8.829422 2.976275 9.234248 5.503415 9.583553 24 H 2.746195 11.375618 3.989587 11.988050 2.411433 25 H 4.692906 10.046236 5.818141 9.918517 4.817561 26 Te 12.754199 8.742685 12.611332 10.094021 14.041904 27 Te 11.438561 5.415972 11.277965 8.747465 12.617993 28 H 4.645110 8.867228 4.939990 9.946574 5.802867 29 Te 14.563797 8.735474 15.172035 5.414983 15.324447 30 Te 14.382630 10.082114 14.659879 8.747018 15.439710 31 H 1.963038 13.220261 2.390923 14.700408 0.982861 32 Cd 8.516976 5.579134 8.431782 8.443435 9.701791 33 Cd 10.175242 8.782949 10.103374 9.811219 11.450366 34 Cd 11.698840 9.794454 12.013313 8.749032 12.732828 35 Cd 11.919558 8.461705 12.617872 5.582406 12.603845 36 Cd 10.903486 2.878523 10.953668 7.064760 11.874868 37 Cd 13.806245 7.070333 14.523804 2.881186 14.412439 38 Te 8.117721 4.558913 8.145778 8.223959 9.051318 39 Te 12.107851 8.252710 12.990559 4.565254 12.528489 40 Cd 13.390495 9.910565 13.433518 9.915663 14.598009 41 Te 11.563061 11.034768 11.589332 11.024684 12.760203 21 22 23 24 25 21 Cd 0.000000 22 H 9.648169 0.000000 23 Cd 4.625024 7.501607 0.000000 24 H 9.245199 4.314821 8.432633 0.000000 25 H 7.042071 4.992791 7.205126 2.505094 0.000000 26 Te 9.854920 10.152603 8.482774 13.343917 12.087569 27 Te 8.822525 9.185527 5.575242 12.130736 11.222084 28 H 7.582604 2.497735 6.106999 4.997558 4.332712 29 Te 5.581535 12.861660 8.805443 13.399201 11.034144 30 Te 8.494552 12.126304 9.850501 13.999531 12.012777 31 H 12.153162 4.591773 10.325414 3.356611 5.794119 32 Cd 7.530611 6.271580 4.108361 9.198553 8.408187 33 Cd 8.701854 7.584783 7.536704 10.714143 9.511863 34 Cd 7.506711 9.527303 8.689757 11.316970 9.421206 35 Cd 4.116651 10.423707 7.538646 10.600258 8.195539 36 Cd 7.298426 9.115735 3.455723 11.190017 10.235931 37 Cd 3.468683 12.437823 7.287213 12.397415 10.047562 38 Te 7.401621 6.595451 2.875881 8.625004 8.131726 39 Te 2.876908 11.138515 7.405662 10.310128 7.848180 40 Cd 9.484658 10.887058 9.481119 13.559214 11.956846 41 Te 9.771781 9.123061 9.784855 11.832004 10.421766 26 27 28 29 30 26 Te 0.000000 27 Te 4.663405 0.000000 28 H 8.425179 7.948044 0.000000 29 Te 8.732175 10.068965 10.383537 0.000000 30 Te 5.409748 8.729120 9.762946 4.664876 0.000000 31 H 14.697244 13.190335 6.587034 16.272412 16.291279 32 Cd 5.480197 2.975698 5.042494 9.775957 8.760226 33 Cd 2.973939 5.480122 5.750385 8.446574 5.582388 34 Cd 5.577830 8.443039 7.167903 5.448537 2.980750 35 Cd 8.752360 9.783186 7.975260 2.979263 5.483740 36 Cd 7.055527 2.874257 7.925358 9.889177 9.893534 37 Cd 9.908398 9.905366 10.112345 2.874923 7.064078 38 Te 8.215720 4.537138 5.946524 11.037318 11.046666 39 Te 11.044756 11.049450 8.924785 4.548093 8.224772 40 Cd 2.879777 7.058332 8.803244 7.055215 2.876241 41 Te 4.552616 8.209030 7.185776 8.190202 4.550457 31 32 33 34 35 31 H 0.000000 32 Cd 10.312889 0.000000 33 Cd 12.135794 4.542330 0.000000 34 Cd 13.583723 7.481283 4.117265 0.000000 35 Cd 13.567423 8.618056 7.475860 4.501416 0.000000 36 Cd 12.481777 3.471534 7.248579 9.425309 9.427063 37 Cd 15.359471 9.425788 9.443763 7.220073 3.482408 38 Te 9.599462 2.893694 7.354810 9.759960 9.755858 39 Te 13.502533 9.748663 9.758164 7.316270 2.897775 40 Cd 15.350087 7.240242 3.467277 3.469876 7.229375 41 Te 13.483507 7.331331 2.885296 2.891831 7.300400 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.907857 0.000000 38 Te 2.977274 9.923848 0.000000 39 Te 9.930423 2.992832 10.062779 0.000000 40 Cd 8.904031 8.911340 9.917135 9.912633 0.000000 41 Te 9.901252 9.891921 10.032935 10.004078 2.975604 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.545513 -0.015094 2.133849 2 6 0 -4.996025 0.789228 5.703277 3 52 0 0.761364 0.060285 -1.776015 4 6 0 -5.590513 -0.120926 6.608606 5 48 0 -0.263443 -2.438916 -2.792410 6 6 0 -4.936899 -1.334671 6.928754 7 48 0 -0.498855 2.462401 -2.762953 8 6 0 -3.703501 -1.637543 6.340894 9 48 0 3.623806 0.200538 -1.421193 10 6 0 -3.100667 -0.729298 5.426055 11 52 0 -1.874087 -2.676024 1.624625 12 6 0 -3.760632 0.491721 5.117854 13 52 0 -2.126636 2.459103 1.736563 14 16 0 -1.491848 -1.146812 4.733163 15 52 0 2.217019 0.094843 3.204533 16 6 0 -6.903683 0.238500 7.203963 17 52 0 -3.033505 -2.819659 -3.469949 18 8 0 -7.534907 1.286743 6.976528 19 52 0 0.890076 -4.986703 -2.136192 20 8 0 -7.389845 -0.730853 8.071198 21 48 0 0.262489 -4.363893 0.706440 22 1 0 -5.508122 1.719448 5.479296 23 48 0 -3.623964 -2.231710 -0.612698 24 1 0 -5.401330 -2.020899 7.627801 25 1 0 -3.196827 -2.569169 6.571835 26 52 0 0.400191 5.095100 -2.055433 27 52 0 -3.298052 2.589313 -3.393856 28 1 0 -3.302125 1.196309 4.431163 29 52 0 5.179875 -2.064898 -0.592584 30 52 0 4.962931 2.594892 -0.573628 31 1 0 -8.258155 -0.458222 8.442311 32 48 0 -3.767497 1.873567 -0.543925 33 48 0 -0.173775 4.326855 0.759646 34 48 0 3.288592 2.403995 1.885035 35 48 0 3.494803 -2.092646 1.864196 36 48 0 -4.129382 -0.161423 -3.333082 37 48 0 3.365430 -4.280959 -0.841670 38 52 0 -5.706375 -0.258012 -0.809608 39 52 0 2.763926 -4.892082 2.025692 40 48 0 2.928387 4.619294 -0.761235 41 52 0 2.262387 5.099148 2.098905 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0102310 0.0098229 0.0079819 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3911.2220191673 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15845 LenP2D= 42168. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7623 S= 0.5061 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) = -1160.84970044 A.U. after 15 cycles Convg = 0.4288D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7622 S= 0.5061 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7622, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15845 LenP2D= 42168. 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 -0.000062762 -0.000096834 -0.001315890 2 6 -0.000327793 -0.000978149 -0.000026169 3 52 -0.000010734 -0.000006053 0.000498355 4 6 0.000269961 -0.000272841 -0.000552155 5 48 0.000662275 0.000150009 -0.000121894 6 6 0.000024439 0.000604817 0.000272254 7 48 -0.000370577 0.000622548 0.000016314 8 6 0.000011691 0.000690131 0.000532825 9 48 -0.000432330 -0.000511356 0.000266183 10 6 -0.000528149 0.000108760 -0.001337919 11 52 -0.000122250 -0.000101204 0.000165236 12 6 0.000624872 -0.000167378 0.000248947 13 52 0.000154483 -0.000203739 0.000187283 14 16 -0.000226829 -0.000122578 0.001182518 15 52 0.000360870 0.000619436 0.000169811 16 6 -0.001068345 0.000946558 0.000395629 17 52 -0.000341603 -0.000311396 -0.000694831 18 8 0.000564340 -0.000687953 -0.000055191 19 52 -0.000325151 -0.000420148 -0.000458574 20 8 0.000332451 -0.000786122 0.000533022 21 48 0.000136675 -0.000102548 0.000661313 22 1 0.000055535 0.000506290 0.000011703 23 48 0.000324932 0.000155571 0.000747947 24 1 0.000268392 -0.000028371 -0.000125891 25 1 -0.000132516 -0.000368492 -0.000122194 26 52 0.000001098 -0.000360219 -0.000401110 27 52 0.000105603 -0.000327575 -0.000399273 28 1 0.000063290 0.000103379 0.000288743 29 52 0.000284210 -0.000038918 -0.000499253 30 52 0.000229945 0.000022279 -0.000743349 31 1 -0.000101129 0.000453279 -0.000546541 32 48 -0.000045375 0.000272953 0.000465090 33 48 0.000081720 0.000105425 0.000376628 34 48 -0.000054095 -0.000097658 0.000477115 35 48 0.000215173 -0.000089995 0.000360208 36 48 -0.000053915 0.000337947 0.000477374 37 48 -0.000087631 -0.000199301 -0.000579325 38 52 -0.000060187 0.000134229 -0.000858770 39 52 -0.000050003 0.000245991 0.000508227 40 48 -0.000078670 0.000126477 0.000111878 41 52 -0.000291911 0.000072748 -0.000116273 ------------------------------------------------------------------- Cartesian Forces: Max 0.001337919 RMS 0.000430149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000942374 RMS 0.000201240 Search for a local minimum. Step number 36 out of a maximum of 100 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 30 31 32 33 34 35 36 DE= -7.69D-05 DEPred=-8.27D-05 R= 9.30D-01 SS= 1.41D+00 RLast= 2.98D-01 DXNew= 7.2980D-01 8.9277D-01 Trust test= 9.30D-01 RLast= 2.98D-01 DXMaxT set to 7.30D-01 ITU= 1 1 1 -1 1 0 1 0 -1 0 1 -1 1 -1 1 0 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00097 0.00226 0.00372 0.00558 0.00671 Eigenvalues --- 0.01007 0.01171 0.01227 0.01310 0.01348 Eigenvalues --- 0.01387 0.01488 0.01680 0.01830 0.02004 Eigenvalues --- 0.02029 0.02188 0.02234 0.02249 0.02312 Eigenvalues --- 0.02445 0.02518 0.02599 0.02653 0.02800 Eigenvalues --- 0.02863 0.02906 0.02981 0.03189 0.03408 Eigenvalues --- 0.03421 0.03654 0.03957 0.04809 0.05123 Eigenvalues --- 0.05299 0.05598 0.05627 0.05790 0.06205 Eigenvalues --- 0.06275 0.06338 0.06498 0.06518 0.06706 Eigenvalues --- 0.06734 0.06823 0.06885 0.06958 0.07050 Eigenvalues --- 0.07111 0.07147 0.07277 0.07437 0.07482 Eigenvalues --- 0.07584 0.07633 0.07744 0.07813 0.07831 Eigenvalues --- 0.07889 0.08128 0.08180 0.08225 0.08292 Eigenvalues --- 0.08467 0.08538 0.08714 0.08857 0.09089 Eigenvalues --- 0.09542 0.09796 0.09839 0.10326 0.10523 Eigenvalues --- 0.10997 0.11523 0.11768 0.12073 0.12670 Eigenvalues --- 0.12869 0.14435 0.14931 0.15220 0.15479 Eigenvalues --- 0.15825 0.15851 0.16008 0.16087 0.16187 Eigenvalues --- 0.16697 0.17880 0.20189 0.21150 0.21994 Eigenvalues --- 0.22988 0.23423 0.24535 0.24953 0.25435 Eigenvalues --- 0.25679 0.26925 0.27690 0.28496 0.28553 Eigenvalues --- 0.30945 0.33207 0.35980 0.37166 0.37240 Eigenvalues --- 0.37433 0.37717 0.41684 0.44610 0.55699 Eigenvalues --- 0.61708 0.86621 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-2.86015764D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18774 0.62504 -1.41512 0.19111 0.41122 Iteration 1 RMS(Cart)= 0.01274133 RMS(Int)= 0.00011728 Iteration 2 RMS(Cart)= 0.00027207 RMS(Int)= 0.00006369 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00006369 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 7.79169 0.00023 0.05075 0.06917 0.11983 7.91152 R2 5.70214 -0.00004 0.00175 0.00205 0.00390 5.70604 R3 5.59928 -0.00013 0.00067 -0.00107 -0.00025 5.59903 R4 5.64796 -0.00068 -0.01431 -0.01837 -0.03268 5.61528 R5 5.60266 -0.00043 -0.00233 -0.00484 -0.00716 5.59549 R6 2.67342 0.00010 0.00178 -0.00057 0.00122 2.67464 R7 2.64388 -0.00002 -0.00006 0.00031 0.00025 2.64413 R8 2.05079 0.00039 0.00009 0.00005 0.00013 2.05092 R9 5.45385 0.00043 -0.00213 -0.00155 -0.00364 5.45021 R10 5.45485 0.00051 -0.00211 -0.00144 -0.00349 5.45136 R11 5.45707 0.00049 -0.00159 -0.00211 -0.00355 5.45352 R12 2.67440 -0.00037 0.00073 -0.00034 0.00039 2.67480 R13 2.80804 -0.00031 0.00005 -0.00037 -0.00032 2.80772 R14 5.43679 0.00002 0.00044 0.00070 0.00112 5.43791 R15 5.42863 0.00017 -0.00005 0.00035 0.00030 5.42893 R16 2.64466 -0.00002 -0.00022 0.00007 -0.00016 2.64450 R17 2.04865 0.00026 0.00006 0.00003 0.00009 2.04874 R18 5.42453 0.00004 0.00019 0.00024 0.00044 5.42497 R19 5.42771 0.00005 -0.00068 0.00000 -0.00070 5.42701 R20 2.68929 -0.00044 0.00039 -0.00045 -0.00007 2.68923 R21 2.05101 0.00022 0.00012 -0.00001 0.00012 2.05113 R22 5.42458 0.00010 0.00038 0.00026 0.00067 5.42525 R23 5.42603 -0.00012 0.00054 -0.00039 0.00017 5.42621 R24 2.68676 -0.00060 -0.00029 -0.00005 -0.00034 2.68642 R25 3.40293 0.00049 -0.00042 0.00095 0.00053 3.40347 R26 5.43010 0.00012 0.00009 -0.00032 -0.00023 5.42988 R27 5.43279 0.00017 0.00005 0.00026 0.00030 5.43309 R28 2.05122 0.00021 0.00004 0.00003 0.00008 2.05129 R29 5.42318 0.00002 0.00031 -0.00099 -0.00065 5.42254 R30 5.42997 0.00000 0.00057 -0.00023 0.00030 5.43027 R31 5.41845 0.00002 0.00030 0.00004 0.00034 5.41879 R32 5.41608 0.00004 0.00073 0.00048 0.00121 5.41730 R33 2.35192 -0.00086 0.00001 -0.00008 -0.00008 2.35184 R34 2.62399 0.00027 -0.00053 0.00025 -0.00028 2.62371 R35 5.62434 -0.00037 0.00197 -0.00209 -0.00014 5.62421 R36 5.43962 0.00001 0.00053 0.00059 0.00111 5.44073 R37 5.62565 -0.00094 0.00095 -0.00181 -0.00083 5.62481 R38 5.44465 -0.00001 0.00093 0.00025 0.00112 5.44578 R39 1.85734 0.00071 -0.00026 0.00017 -0.00008 1.85725 R40 5.43657 -0.00020 -0.00227 -0.00008 -0.00236 5.43421 R41 7.76368 0.00015 -0.01200 -0.00719 -0.01929 7.74439 R42 5.43463 0.00030 -0.00148 0.00070 -0.00079 5.43384 R43 5.61993 -0.00037 -0.00051 -0.00306 -0.00356 5.61637 R44 5.44199 -0.00003 0.00096 0.00058 0.00150 5.44349 R45 5.62325 -0.00008 0.00211 0.00050 0.00263 5.62588 R46 5.43156 -0.00018 -0.00011 -0.00077 -0.00090 5.43066 R47 5.62999 -0.00074 -0.00017 -0.00218 -0.00233 5.62767 R48 5.43282 -0.00007 0.00133 0.00000 0.00128 5.43410 R49 5.63280 -0.00052 0.00133 -0.00260 -0.00127 5.63153 R50 5.43531 0.00006 0.00098 0.00062 0.00155 5.43686 R51 5.46829 0.00010 -0.00094 0.00023 -0.00069 5.46760 R52 7.78050 -0.00014 -0.00711 -0.00192 -0.00913 7.77138 R53 5.45242 0.00011 -0.00047 -0.00014 -0.00060 5.45182 R54 5.46477 0.00020 -0.00200 0.00025 -0.00174 5.46303 R55 5.47600 -0.00025 -0.00277 0.00044 -0.00235 5.47365 A1 1.56645 -0.00004 -0.00494 -0.00758 -0.01251 1.55393 A2 1.59752 -0.00002 -0.00426 -0.00584 -0.01015 1.58738 A3 2.77063 -0.00009 -0.00417 -0.00561 -0.00977 2.76086 A4 1.61725 -0.00004 -0.00265 -0.00371 -0.00634 1.61091 A5 2.07007 0.00014 -0.00187 -0.00184 -0.00397 2.06610 A6 1.23813 -0.00004 -0.00015 0.00053 0.00032 1.23845 A7 2.09891 -0.00015 0.00198 0.00132 0.00309 2.10200 A8 1.83780 0.00013 0.00500 0.00683 0.01160 1.84940 A9 2.11142 0.00001 0.00102 0.00189 0.00270 2.11413 A10 1.56579 -0.00001 0.00654 0.00877 0.01550 1.58129 A11 2.09673 0.00007 0.00010 -0.00010 0.00000 2.09673 A12 2.07743 -0.00010 0.00041 -0.00018 0.00021 2.07765 A13 2.10899 0.00002 -0.00052 0.00032 -0.00022 2.10877 A14 1.77785 -0.00010 -0.00319 -0.00319 -0.00637 1.77148 A15 1.77323 -0.00006 -0.00436 -0.00408 -0.00838 1.76485 A16 1.77068 -0.00009 -0.00588 -0.00512 -0.01099 1.75969 A17 2.03218 0.00008 0.00371 0.00323 0.00678 2.03896 A18 2.02340 0.00001 0.00282 0.00276 0.00532 2.02872 A19 2.02011 0.00008 0.00267 0.00218 0.00454 2.02465 A20 2.09722 -0.00013 -0.00037 0.00017 -0.00018 2.09704 A21 2.06251 0.00022 0.00005 0.00019 0.00024 2.06275 A22 2.12345 -0.00009 0.00030 -0.00036 -0.00006 2.12340 A23 2.14055 -0.00014 -0.00024 -0.00048 -0.00073 2.13982 A24 2.14716 -0.00014 0.00063 -0.00002 0.00068 2.14785 A25 1.89974 0.00026 0.00002 0.00058 0.00052 1.90025 A26 2.09164 -0.00004 -0.00043 0.00018 -0.00025 2.09139 A27 2.08391 0.00005 0.00041 -0.00001 0.00039 2.08430 A28 2.10764 -0.00001 0.00003 -0.00017 -0.00015 2.10749 A29 2.14386 -0.00013 0.00094 0.00024 0.00122 2.14508 A30 2.13809 -0.00009 -0.00003 -0.00043 -0.00044 2.13765 A31 1.89531 0.00018 0.00013 -0.00013 -0.00009 1.89522 A32 2.10045 0.00006 0.00073 -0.00038 0.00036 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0.00119 0.00096 2.31415 D165 -2.31290 0.00007 0.00194 -0.00012 0.00177 -2.31113 D166 0.02645 -0.00001 0.00062 0.00081 0.00143 0.02788 D167 -0.50285 0.00007 -0.00006 -0.00024 -0.00028 -0.50313 D168 1.48480 0.00010 0.00017 0.00011 0.00025 1.48505 D169 2.28248 0.00017 0.00082 0.00044 0.00124 2.28373 D170 -2.34287 -0.00002 -0.00045 -0.00077 -0.00120 -2.34407 D171 -0.35523 0.00001 -0.00022 -0.00041 -0.00067 -0.35590 D172 0.44246 0.00008 0.00043 -0.00009 0.00032 0.44278 D173 0.34519 -0.00011 -0.00430 -0.00010 -0.00438 0.34081 D174 1.77106 -0.00009 -0.00291 0.00099 -0.00192 1.76914 D175 0.51271 -0.00012 0.00311 0.00374 0.00682 0.51953 D176 -1.50932 -0.00005 -0.00029 -0.00029 -0.00054 -1.50987 D177 -2.30236 -0.00019 -0.00162 -0.00144 -0.00300 -2.30536 D178 2.35422 -0.00007 0.00285 0.00346 0.00624 2.36047 D179 0.33220 0.00000 -0.00055 -0.00058 -0.00112 0.33107 D180 -0.46084 -0.00014 -0.00188 -0.00172 -0.00358 -0.46442 D181 -0.33408 0.00027 0.00766 0.00585 0.01350 -0.32058 D182 -1.75698 0.00022 0.00557 0.00335 0.00894 -1.74804 D183 -0.52459 0.00005 -0.00274 -0.00305 -0.00580 -0.53039 D184 2.30269 0.00016 0.00069 0.00083 0.00145 2.30414 D185 -2.37033 -0.00015 -0.00268 -0.00340 -0.00606 -2.37639 D186 0.45695 -0.00004 0.00075 0.00048 0.00119 0.45814 D187 0.31991 0.00019 -0.00438 -0.00169 -0.00606 0.31385 D188 1.74818 0.00012 -0.00281 0.00041 -0.00236 1.74582 D189 0.52101 -0.00014 0.00206 0.00330 0.00537 0.52638 D190 -1.50107 -0.00006 0.00011 0.00016 0.00036 -1.50071 D191 -2.29574 -0.00010 -0.00082 -0.00004 -0.00078 -2.29651 D192 2.36760 -0.00008 0.00236 0.00352 0.00584 2.37344 D193 0.34552 0.00000 0.00041 0.00037 0.00082 0.34634 D194 -0.44915 -0.00005 -0.00051 0.00017 -0.00031 -0.44946 D195 -0.34670 0.00013 0.00408 0.00083 0.00491 -0.34180 D196 -1.76278 0.00006 0.00290 -0.00103 0.00185 -1.76093 D197 -0.02566 0.00008 -0.00018 -0.00051 -0.00071 -0.02637 D198 2.33615 0.00000 -0.00092 0.00220 0.00126 2.33741 D199 -2.35186 0.00006 0.00059 -0.00269 -0.00210 -2.35396 D200 0.00995 -0.00002 -0.00015 0.00003 -0.00013 0.00982 D201 1.15543 -0.00035 0.00056 0.00368 0.00428 1.15971 D202 -1.68192 -0.00038 -0.00160 -0.00042 -0.00200 -1.68392 Item Value Threshold Converged? Maximum Force 0.000942 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.053928 0.001800 NO RMS Displacement 0.012863 0.001200 NO Predicted change in Energy=-4.181925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.215802 -0.829778 2.052173 2 6 0 0.303621 0.918643 -3.413557 3 52 0 0.657938 0.333652 6.049489 4 6 0 1.120278 0.474206 -4.480694 5 48 0 3.528181 0.479193 6.291791 6 6 0 1.880957 -0.712005 -4.347484 7 48 0 -0.778066 2.835535 6.062782 8 6 0 1.830143 -1.441147 -3.154120 9 48 0 -0.626353 -1.869552 7.400335 10 6 0 1.015764 -0.998122 -2.074460 11 52 0 3.220519 -0.778241 1.758160 12 6 0 0.248706 0.189837 -2.220400 13 52 0 -1.300845 1.642942 1.448781 14 16 0 0.952691 -1.998889 -0.578391 15 52 0 -1.174497 -3.331892 2.809843 16 6 0 1.149609 1.283743 -5.726221 17 52 0 5.064953 2.667557 5.228742 18 8 0 0.506088 2.331227 -5.919966 19 52 0 5.207745 -1.846279 6.448645 20 8 0 1.989324 0.754110 -6.696810 21 48 0 4.165724 -2.604076 3.765434 22 1 0 -0.281742 1.823795 -3.539752 23 48 0 4.040331 1.860146 2.553669 24 1 0 2.499842 -1.043390 -5.173642 25 1 0 2.414397 -2.348451 -3.037674 26 52 0 -3.643079 2.989767 5.966693 27 52 0 0.306706 5.242279 4.932132 28 1 0 -0.385578 0.528176 -1.407064 29 52 0 0.611001 -4.448219 7.648561 30 52 0 -3.476981 -2.211327 7.447120 31 1 0 1.983352 1.316856 -7.502546 32 48 0 0.413868 3.758441 2.353413 33 48 0 -3.449337 1.582555 3.356077 34 48 0 -3.301068 -2.371515 4.476555 35 48 0 0.648256 -4.527167 4.671808 36 48 0 3.061441 4.582177 4.448079 37 48 0 3.330003 -3.999280 6.827239 38 52 0 3.104488 4.354776 1.472326 39 52 0 3.379080 -5.342552 4.154473 40 48 0 -4.484735 0.267700 6.390550 41 52 0 -5.383529 -0.534430 3.672911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.739242 0.000000 3 Te 4.186597 9.487730 0.000000 4 C 6.722857 1.415357 10.541266 0.000000 5 Cd 5.537113 10.236439 2.884126 11.038318 0.000000 6 C 6.613790 2.453410 10.520752 1.415441 10.831734 7 Cd 5.523339 9.728593 2.884736 10.970163 4.914118 8 C 5.485012 2.822444 9.446184 2.435628 9.787557 9 Cd 5.513002 11.206210 2.885879 12.235309 4.899554 10 C 4.206825 2.444242 8.240159 2.822877 8.859394 11 Te 3.019508 6.175303 5.120414 6.700965 4.714829 12 C 4.392673 1.399214 8.281257 2.439147 9.126668 13 Te 2.962877 5.171195 5.168906 6.510488 6.937474 14 S 2.971480 4.119642 7.032527 4.623014 7.744252 15 Te 2.961008 7.680012 5.223920 8.538402 6.983088 16 C 8.114332 2.489459 11.824203 1.485782 12.277521 17 Te 6.770245 10.020895 5.053960 10.707213 2.877616 18 O 8.580864 2.884176 12.135948 2.428428 12.715742 19 Te 6.729170 11.355979 5.060846 11.897163 2.872866 20 O 9.066354 3.694376 12.822540 2.396822 13.082332 21 Cd 4.656747 8.880502 5.113875 9.313925 4.036767 22 H 6.209559 1.085299 9.749722 2.161579 10.629332 23 Cd 4.702575 7.103325 5.098188 7.741435 4.017820 24 H 7.581218 3.430869 11.456331 2.164826 11.611713 25 H 5.748629 3.907758 9.636149 3.424098 9.811982 26 Te 6.693530 10.385331 5.055744 11.754383 7.604974 27 Te 6.721035 9.399169 5.046432 10.582898 5.908770 28 H 3.764573 2.157192 7.531730 3.423116 8.636682 29 Te 6.675991 12.299112 5.042373 13.099942 5.884739 30 Te 6.682124 11.918220 5.052509 13.062145 7.592495 31 H 9.951126 4.438456 13.652145 3.253696 13.905822 32 Cd 4.602361 6.429196 5.044772 7.615133 5.996935 33 Cd 4.577418 7.768747 5.067932 9.139191 7.649940 34 Cd 4.541250 9.277542 5.046364 10.386469 7.619729 35 Cd 4.551944 9.754422 5.052292 10.440538 5.998496 36 Cd 6.567137 9.101230 5.137247 10.018310 4.522344 37 Cd 6.522673 11.756653 5.149673 12.359787 4.514721 38 Te 5.963248 6.597251 6.565475 7.377965 6.198943 39 Te 5.898400 10.292526 6.573810 10.653778 6.203473 40 Cd 6.490071 10.930353 5.154393 12.232857 8.016315 41 Te 5.836653 9.201800 6.549887 10.478461 9.343690 6 7 8 9 10 6 C 0.000000 7 Cd 11.314993 0.000000 8 C 1.399410 10.490187 0.000000 9 Cd 12.068047 4.893864 10.845018 0.000000 10 C 2.448889 9.172211 1.423077 9.655448 0.000000 11 Te 6.251216 6.897668 5.148114 6.915456 4.426993 12 C 2.828789 8.755859 2.456193 9.877517 1.421592 13 Te 7.018997 4.794223 6.364070 6.943598 4.975452 14 S 4.089475 8.394781 2.777656 8.134506 1.801037 15 Te 8.211391 6.983976 6.940578 4.848868 5.839533 16 C 2.533534 12.045936 3.808393 13.616306 4.308153 17 Te 10.642527 5.904634 9.880173 7.595534 9.119753 18 O 3.691101 12.061908 4.861465 14.012830 5.111972 19 Te 11.353875 7.609086 10.187512 5.911256 9.536005 20 O 2.771384 13.221118 4.170749 14.575832 5.038279 21 Cd 8.638260 7.701183 7.395104 6.059376 6.826837 22 H 3.429282 9.668434 3.907508 11.551843 3.434213 23 Cd 7.674944 6.040049 6.954302 7.692773 6.223928 24 H 1.084146 12.330772 2.164527 12.983086 3.436490 25 H 2.162896 10.949147 1.085410 10.882441 2.169642 26 Te 12.271933 2.870770 11.522950 5.896520 10.112775 27 Te 11.137461 2.871849 10.600779 7.585563 9.409448 28 H 3.914243 7.827933 3.440909 9.131120 2.176870 29 Te 12.628428 7.582695 11.279481 2.870920 10.324928 30 Te 13.041018 5.888238 11.880447 2.871425 10.597977 31 H 3.752489 13.926590 5.151588 15.461552 5.979921 32 Cd 8.187750 4.003983 7.705483 7.630713 6.526349 33 Cd 9.644786 4.003985 8.910575 6.020158 7.489176 34 Cd 10.366823 5.999585 9.242408 3.994316 7.964737 35 Cd 9.870291 7.627488 8.495029 4.016516 7.622425 36 Cd 10.333626 4.516618 9.777012 7.996277 8.824288 37 Cd 11.737988 8.010950 10.412548 4.529562 9.674860 38 Te 7.812777 6.201177 7.524672 9.370311 6.752479 39 Te 9.796408 9.370410 8.428268 6.216175 7.953549 40 Cd 12.521471 4.521128 11.571455 4.524889 10.174193 41 Te 10.822709 6.186956 9.973342 6.189262 8.613840 11 12 13 14 15 11 Te 0.000000 12 C 5.059425 0.000000 13 Te 5.138149 4.239754 0.000000 14 S 3.477427 2.825298 4.738226 0.000000 15 Te 5.190697 6.303287 5.159208 4.216866 0.000000 16 C 8.034700 3.781407 7.590415 6.108568 9.978474 17 Te 5.226893 9.210052 7.474043 8.509361 8.987502 18 O 8.717256 4.282358 7.618214 6.890703 10.540629 19 Te 5.204846 10.192652 8.918242 8.216325 7.495394 20 O 8.680464 4.835949 8.829829 6.788863 10.820426 21 Cd 2.873366 7.679791 7.299823 5.436787 5.473649 22 H 6.863257 2.166076 5.094776 4.990631 8.227726 23 Cd 2.875068 6.321241 5.458582 5.851109 7.363241 24 H 6.974206 3.912812 8.094324 4.941961 9.081521 25 H 5.110324 3.435268 7.061340 2.882160 6.931145 26 Te 8.889242 9.487575 5.264174 9.425812 7.484850 27 Te 7.403451 8.757240 5.260531 9.122373 8.956254 28 H 4.972857 1.085498 3.199417 2.977200 5.771033 29 Te 7.414523 10.910509 8.899139 8.590618 5.277062 30 Te 8.903624 10.635190 7.454598 9.169294 5.297305 31 H 9.575003 5.672762 9.540363 7.745989 11.744285 32 Cd 5.367784 5.803618 2.869484 6.483260 7.280389 33 Cd 7.253529 6.834638 2.873577 6.905406 5.442890 34 Cd 7.242879 8.000664 5.411485 6.617084 2.867500 35 Cd 5.400030 8.361357 7.228910 5.835192 2.866710 36 Cd 5.999588 8.465976 6.055116 8.545330 9.124663 37 Cd 6.006883 10.435654 9.066821 8.030974 6.072512 38 Te 5.142279 6.256072 5.173157 7.014609 8.898513 39 Te 5.157557 9.002531 8.832870 6.282312 5.156146 40 Cd 9.051187 9.826494 6.037345 9.125195 6.061040 41 Te 8.817900 8.183993 5.133811 7.769549 5.127049 16 17 18 19 20 16 C 0.000000 17 Te 11.715634 0.000000 18 O 1.244540 12.049484 0.000000 19 Te 13.209575 4.677955 13.875867 0.000000 20 O 1.388407 12.463530 2.300169 13.781264 0.000000 21 Cd 10.691286 5.544366 11.469836 2.976522 11.201459 22 H 2.668533 10.304638 2.558043 11.973804 4.033483 23 Cd 8.788919 2.976202 9.193220 5.501934 9.539461 24 H 2.746638 11.338453 3.990000 11.960556 2.410742 25 H 4.692634 10.025937 5.817959 9.901778 4.816207 26 Te 12.751652 8.745182 12.607217 10.097361 14.038748 27 Te 11.400921 5.418310 11.237527 8.750294 12.578043 28 H 4.645730 8.849812 4.940886 9.931538 5.802812 29 Te 14.561260 8.736560 15.168284 5.416636 15.321673 30 Te 14.392976 10.084113 14.668968 8.749553 15.450730 31 H 1.962537 13.168384 2.390777 14.664168 0.982817 32 Cd 8.482095 5.575853 8.396086 8.435938 9.665123 33 Cd 10.184682 8.785057 10.111918 9.811520 11.459751 34 Cd 11.716061 9.795322 12.029043 8.750137 12.751543 35 Cd 11.922124 8.460581 12.619171 5.579717 12.606976 36 Cd 10.865135 2.879108 10.912973 7.066395 11.832670 37 Cd 13.793253 7.071914 14.510034 2.881781 14.397641 38 Te 8.066714 4.560789 8.092739 8.224386 8.996842 39 Te 12.103985 8.255790 12.985966 4.564116 12.524019 40 Cd 13.401281 9.914920 13.443038 9.920506 14.609211 41 Te 11.590140 11.038301 11.615631 11.027271 12.788683 21 22 23 24 25 21 Cd 0.000000 22 H 9.630770 0.000000 23 Cd 4.627458 7.470704 0.000000 24 H 9.225940 4.315965 8.397319 0.000000 25 H 7.029564 4.992884 7.184641 2.504565 0.000000 26 Te 9.854645 10.150398 8.482898 13.345744 12.094140 27 Te 8.821479 9.154514 5.570984 12.101494 11.206220 28 H 7.568361 2.497553 6.086889 4.998258 4.332867 29 Te 5.578136 12.857430 8.804186 13.400353 11.038880 30 Te 8.492350 12.132729 9.850519 14.013212 12.027387 31 H 12.128636 4.592534 10.278803 3.355789 5.792699 32 Cd 7.520096 6.241484 4.098153 9.168720 8.388091 33 Cd 8.699690 7.592386 7.537641 10.725876 9.524507 34 Cd 7.504183 9.538246 8.689107 11.337582 9.440906 35 Cd 4.110034 10.422540 7.535944 10.606505 8.203790 36 Cd 7.302580 9.087958 3.457813 11.159745 10.221975 37 Cd 3.466941 12.426883 7.287032 12.387397 10.043908 38 Te 7.403390 6.556931 2.875463 8.583396 8.108612 39 Te 2.875659 11.133699 7.408014 10.308714 7.849983 40 Cd 9.485187 10.894838 9.483369 13.573276 11.972205 41 Te 9.771398 9.143958 9.787534 11.860357 10.446544 26 27 28 29 30 26 Te 0.000000 27 Te 4.663145 0.000000 28 H 8.428703 7.930160 0.000000 29 Te 8.732096 10.068631 10.380848 0.000000 30 Te 5.410234 8.729129 9.770272 4.664318 0.000000 31 H 14.692711 13.146912 6.587013 16.268850 16.302018 32 Cd 5.486845 2.977088 5.021446 9.768660 8.759149 33 Cd 2.972053 5.475892 5.760716 8.442866 5.579510 34 Cd 5.575019 8.437621 7.178109 5.447807 2.980077 35 Cd 8.751947 9.778880 7.973580 2.978032 5.484801 36 Cd 7.056383 2.873779 7.911989 9.889176 9.894287 37 Cd 9.910156 9.906472 10.104808 2.875603 7.065130 38 Te 8.221450 4.537125 5.925734 11.038844 11.051136 39 Te 11.046374 11.049112 8.920134 4.546509 8.225063 40 Cd 2.880571 7.059131 8.813270 7.056132 2.877061 41 Te 4.550886 8.205777 7.205192 8.188890 4.548797 31 32 33 34 35 31 H 0.000000 32 Cd 10.274461 0.000000 33 Cd 12.144727 4.545786 0.000000 34 Cd 13.602500 7.475617 4.112435 0.000000 35 Cd 13.570187 8.607043 7.473293 4.503567 0.000000 36 Cd 12.435515 3.475026 7.251236 9.425294 9.426222 37 Cd 15.343321 9.418132 9.442738 7.221249 3.480850 38 Te 9.541186 2.893331 7.361138 9.762148 9.754931 39 Te 13.497476 9.739834 9.758166 7.318139 2.896530 40 Cd 15.360827 7.244313 3.465389 3.468415 7.231349 41 Te 13.512551 7.333460 2.884979 2.890911 7.302203 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.909205 0.000000 38 Te 2.984740 9.925534 0.000000 39 Te 9.934150 2.991733 10.065162 0.000000 40 Cd 8.906889 8.914480 9.924184 9.915369 0.000000 41 Te 9.904447 9.893463 10.039589 10.006660 2.972676 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.546804 -0.010391 2.166282 2 6 0 -5.013074 0.818658 5.673988 3 52 0 0.773316 0.055939 -1.806184 4 6 0 -5.628106 -0.090518 6.567504 5 48 0 -0.291468 -2.430402 -2.807447 6 6 0 -4.991525 -1.313608 6.887330 7 48 0 -0.462818 2.480524 -2.762771 8 6 0 -3.755016 -1.626171 6.311397 9 48 0 3.632150 0.158256 -1.425529 10 6 0 -3.132564 -0.719905 5.407858 11 52 0 -1.907607 -2.649179 1.616334 12 6 0 -3.775353 0.509894 5.099087 13 52 0 -2.089671 2.484081 1.746987 14 16 0 -1.520470 -1.152142 4.731058 15 52 0 2.222214 0.059929 3.212783 16 6 0 -6.944378 0.279055 7.149216 17 52 0 -3.069177 -2.769182 -3.478444 18 8 0 -7.561589 1.335510 6.921547 19 52 0 0.823598 -4.993410 -2.143388 20 8 0 -7.450996 -0.691575 8.002967 21 48 0 0.206785 -4.365560 0.700030 22 1 0 -5.511211 1.756783 5.451153 23 48 0 -3.652341 -2.179735 -0.620078 24 1 0 -5.471650 -1.999784 7.575817 25 1 0 -3.260579 -2.564116 6.543569 26 52 0 0.469925 5.097212 -2.038716 27 52 0 -3.263076 2.644735 -3.378488 28 1 0 -3.301763 1.213182 4.421294 29 52 0 5.151658 -2.130178 -0.591054 30 52 0 4.998286 2.531525 -0.561614 31 1 0 -8.320943 -0.412399 8.365157 32 48 0 -3.739194 1.916537 -0.531369 33 48 0 -0.112931 4.327952 0.772266 34 48 0 3.318355 2.357984 1.893702 35 48 0 3.463049 -2.143146 1.861925 36 48 0 -4.127946 -0.095512 -3.337850 37 48 0 3.308761 -4.322649 -0.847738 38 52 0 -5.711696 -0.181864 -0.809422 39 52 0 2.699400 -4.932891 2.017004 40 48 0 2.992121 4.585609 -0.744699 41 52 0 2.332139 5.066560 2.113607 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0102337 0.0098171 0.0079738 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3910.6782022592 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15847 LenP2D= 42172. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7622 S= 0.5061 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. DSYEVD returned Info= 168163 IAlg= 4 N= 437 NDim= 437 NE2= 73887 trying DSYEV. SCF Done: E(UB3LYP) = -1160.84978946 A.U. after 14 cycles Convg = 0.7113D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7620 S= 0.5060 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7620, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15847 LenP2D= 42172. 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 -0.000026623 0.000184877 -0.001228912 2 6 -0.000073075 -0.001171836 -0.000330053 3 52 -0.000047143 -0.000057574 0.000535900 4 6 0.000108106 -0.000225976 -0.000032143 5 48 0.000616131 0.000148929 -0.000176742 6 6 -0.000085223 0.000868562 0.000317164 7 48 -0.000356409 0.000559371 0.000011812 8 6 0.000027785 0.000528686 0.000662324 9 48 -0.000408751 -0.000479210 0.000232145 10 6 -0.000521697 0.000138094 -0.001423328 11 52 -0.000083347 -0.000229094 0.000204678 12 6 0.000533815 -0.000176534 0.000052401 13 52 0.000154627 -0.000275042 0.000099992 14 16 -0.000204037 -0.000227468 0.001153529 15 52 0.000370286 0.000535994 0.000128478 16 6 -0.001113408 0.000850494 0.000564381 17 52 -0.000380324 -0.000271562 -0.000737744 18 8 0.000556827 -0.000663988 -0.000120861 19 52 -0.000341642 -0.000448480 -0.000428381 20 8 0.000330565 -0.000713302 0.000368844 21 48 0.000212312 0.000015245 0.000622258 22 1 0.000164447 0.000515959 0.000014944 23 48 0.000349074 0.000266801 0.000751766 24 1 0.000159607 -0.000022936 -0.000143778 25 1 -0.000102152 -0.000302587 -0.000085586 26 52 -0.000026075 -0.000353627 -0.000345273 27 52 0.000191287 -0.000285000 -0.000424503 28 1 0.000063607 0.000099696 0.000250770 29 52 0.000359426 -0.000042268 -0.000476767 30 52 0.000204751 0.000060378 -0.000755106 31 1 -0.000053524 0.000451510 -0.000627917 32 48 -0.000050917 0.000381966 0.000538499 33 48 0.000164892 0.000176068 0.000314685 34 48 0.000001320 -0.000208949 0.000540070 35 48 0.000026493 -0.000085706 0.000367534 36 48 -0.000093847 0.000216386 0.000139535 37 48 -0.000119985 -0.000139765 -0.000437872 38 52 -0.000119848 0.000041575 -0.000482681 39 52 -0.000003007 0.000142124 0.000383689 40 48 0.000015337 0.000171704 0.000317202 41 52 -0.000399661 0.000026485 -0.000314958 ------------------------------------------------------------------- Cartesian Forces: Max 0.001423328 RMS 0.000423760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000871368 RMS 0.000181383 Search for a local minimum. Step number 37 out of a maximum of 100 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 36 37 DE= -8.90D-05 DEPred=-4.18D-05 R= 2.13D+00 SS= 1.41D+00 RLast= 1.71D-01 DXNew= 1.2274D+00 5.1448D-01 Trust test= 2.13D+00 RLast= 1.71D-01 DXMaxT set to 7.30D-01 ITU= 1 1 1 1 -1 1 0 1 0 -1 0 1 -1 1 -1 1 0 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00057 0.00228 0.00372 0.00514 0.00654 Eigenvalues --- 0.01005 0.01126 0.01284 0.01317 0.01347 Eigenvalues --- 0.01384 0.01489 0.01682 0.01795 0.02009 Eigenvalues --- 0.02052 0.02164 0.02228 0.02250 0.02292 Eigenvalues --- 0.02442 0.02518 0.02603 0.02672 0.02759 Eigenvalues --- 0.02856 0.02907 0.02978 0.03189 0.03359 Eigenvalues --- 0.03444 0.03676 0.03943 0.04759 0.05087 Eigenvalues --- 0.05301 0.05598 0.05653 0.05738 0.05798 Eigenvalues --- 0.06228 0.06333 0.06367 0.06593 0.06629 Eigenvalues --- 0.06732 0.06750 0.06850 0.06892 0.07019 Eigenvalues --- 0.07116 0.07243 0.07263 0.07438 0.07491 Eigenvalues --- 0.07530 0.07607 0.07703 0.07778 0.07823 Eigenvalues --- 0.07887 0.08129 0.08168 0.08226 0.08309 Eigenvalues --- 0.08470 0.08485 0.08654 0.08868 0.09149 Eigenvalues --- 0.09260 0.09679 0.09859 0.09889 0.10563 Eigenvalues --- 0.10896 0.11497 0.11833 0.12123 0.12385 Eigenvalues --- 0.12888 0.14461 0.14843 0.15190 0.15497 Eigenvalues --- 0.15809 0.15857 0.16011 0.16094 0.16194 Eigenvalues --- 0.16574 0.17870 0.20572 0.21118 0.22056 Eigenvalues --- 0.22824 0.23683 0.24433 0.25002 0.25204 Eigenvalues --- 0.25447 0.25696 0.27644 0.27873 0.28500 Eigenvalues --- 0.28775 0.33399 0.36099 0.37046 0.37200 Eigenvalues --- 0.37245 0.37482 0.43144 0.44755 0.55354 Eigenvalues --- 0.61935 0.85276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-3.94810860D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.90568 -1.99383 -3.46512 2.44261 0.11065 Iteration 1 RMS(Cart)= 0.04515110 RMS(Int)= 0.01193604 Iteration 2 RMS(Cart)= 0.01567050 RMS(Int)= 0.00052791 Iteration 3 RMS(Cart)= 0.00007686 RMS(Int)= 0.00052583 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00052583 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 7.91152 0.00022 0.35576 0.10895 0.46406 8.37558 R2 5.70604 -0.00004 0.01147 0.00382 0.01617 5.72222 R3 5.59903 -0.00017 -0.00204 -0.00255 -0.00340 5.59563 R4 5.61528 -0.00060 -0.09837 -0.03336 -0.13173 5.48355 R5 5.59549 -0.00032 -0.02347 -0.00501 -0.02815 5.56735 R6 2.67464 -0.00046 0.00153 0.00157 0.00311 2.67775 R7 2.64413 -0.00012 0.00019 0.00119 0.00138 2.64551 R8 2.05092 0.00034 0.00056 0.00018 0.00075 2.05167 R9 5.45021 0.00041 -0.00891 -0.00081 -0.00930 5.44091 R10 5.45136 0.00049 -0.00814 -0.00031 -0.00782 5.44354 R11 5.45352 0.00045 -0.00813 -0.00103 -0.00795 5.44557 R12 2.67480 -0.00057 0.00105 -0.00129 -0.00024 2.67456 R13 2.80772 -0.00020 -0.00069 -0.00037 -0.00105 2.80667 R14 5.43791 0.00002 0.00372 0.00162 0.00515 5.44306 R15 5.42893 0.00018 0.00147 0.00098 0.00240 5.43132 R16 2.64450 0.00006 -0.00066 0.00119 0.00053 2.64504 R17 2.04874 0.00021 0.00026 0.00011 0.00037 2.04911 R18 5.42497 0.00003 0.00145 0.00012 0.00166 5.42663 R19 5.42701 0.00009 -0.00167 0.00084 -0.00096 5.42604 R20 2.68923 -0.00057 -0.00090 -0.00008 -0.00097 2.68825 R21 2.05113 0.00019 0.00051 -0.00002 0.00049 2.05162 R22 5.42525 0.00012 0.00231 0.00092 0.00344 5.42870 R23 5.42621 -0.00012 0.00018 -0.00051 -0.00019 5.42602 R24 2.68642 -0.00057 -0.00053 -0.00223 -0.00277 2.68365 R25 3.40347 0.00055 0.00236 0.00191 0.00427 3.40774 R26 5.42988 0.00008 -0.00031 -0.00038 -0.00063 5.42925 R27 5.43309 0.00018 0.00151 0.00109 0.00260 5.43569 R28 2.05129 0.00018 0.00028 0.00013 0.00040 2.05170 R29 5.42254 0.00002 -0.00168 -0.00127 -0.00276 5.41978 R30 5.43027 -0.00001 0.00085 -0.00067 -0.00008 5.43019 R31 5.41879 0.00002 0.00083 -0.00049 0.00037 5.41916 R32 5.41730 0.00000 0.00392 0.00038 0.00437 5.42166 R33 2.35184 -0.00083 -0.00030 -0.00059 -0.00089 2.35095 R34 2.62371 0.00044 -0.00008 0.00059 0.00051 2.62422 R35 5.62421 -0.00062 -0.00581 -0.00872 -0.01455 5.60966 R36 5.44073 0.00004 0.00505 0.00029 0.00508 5.44581 R37 5.62481 -0.00087 -0.00516 -0.00503 -0.00996 5.61485 R38 5.44578 -0.00004 0.00441 -0.00084 0.00308 5.44885 R39 1.85725 0.00078 0.00010 0.00049 0.00059 1.85785 R40 5.43421 -0.00013 -0.00536 -0.00094 -0.00637 5.42784 R41 7.74439 0.00014 -0.05258 -0.01123 -0.06453 7.67986 R42 5.43384 0.00017 -0.00192 -0.00313 -0.00504 5.42879 R43 5.61637 -0.00019 -0.01215 -0.00060 -0.01272 5.60364 R44 5.44349 -0.00010 0.00565 -0.00132 0.00397 5.44746 R45 5.62588 -0.00030 0.00357 -0.00194 0.00171 5.62759 R46 5.43066 -0.00015 -0.00145 -0.00272 -0.00444 5.42621 R47 5.62767 -0.00066 -0.00873 -0.00414 -0.01267 5.61500 R48 5.43410 -0.00013 0.00462 -0.00244 0.00169 5.43579 R49 5.63153 -0.00041 -0.00591 -0.00223 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D128 2.92184 0.00027 0.00714 0.00129 0.00905 2.93088 D129 1.71114 0.00005 0.02847 0.00894 0.03731 1.74845 D130 -0.29684 0.00001 0.02362 0.00565 0.02934 -0.26751 D131 -0.99624 -0.00018 0.02120 0.00077 0.02224 -0.97400 D132 -0.18775 -0.00002 0.00884 0.00341 0.01181 -0.17594 D133 -2.19573 -0.00005 0.00399 0.00012 0.00383 -2.19190 D134 -2.89512 -0.00025 0.00157 -0.00476 -0.00327 -2.89839 D135 -1.70486 -0.00004 -0.03208 -0.00995 -0.04141 -1.74627 D136 0.33395 -0.00010 -0.02059 -0.00830 -0.02885 0.30510 D137 1.04840 0.00002 -0.01184 -0.00389 -0.01550 1.03290 D138 0.15415 0.00014 -0.02291 -0.00318 -0.02565 0.12850 D139 2.19296 0.00007 -0.01142 -0.00153 -0.01309 2.17987 D140 2.90741 0.00019 -0.00267 0.00288 0.00026 2.90766 D141 1.70402 0.00006 0.03304 0.00813 0.04085 1.74487 D142 -1.05787 0.00006 0.00905 0.00580 0.01463 -1.04324 D143 -0.15030 -0.00007 0.02354 0.00208 0.02528 -0.12501 D144 -2.91219 -0.00007 -0.00046 -0.00026 -0.00093 -2.91312 D145 -3.13949 -0.00004 -0.00177 0.00263 0.00086 -3.13863 D146 0.00167 -0.00002 -0.00227 0.00280 0.00054 0.00221 D147 -0.47416 0.00010 0.00698 0.00310 0.01011 -0.46405 D148 1.47890 0.00012 -0.00055 0.00011 -0.00078 1.47812 D149 2.28323 0.00015 0.00680 0.00116 0.00771 2.29094 D150 -2.31287 -0.00002 0.00585 0.00289 0.00884 -2.30403 D151 -0.35982 0.00000 -0.00169 -0.00010 -0.00205 -0.36186 D152 0.44451 0.00003 0.00567 0.00095 0.00644 0.45095 D153 0.33691 -0.00012 -0.02499 -0.00533 -0.03005 0.30686 D154 1.76794 -0.00007 -0.01612 -0.00209 -0.01836 1.74958 D155 0.48746 -0.00007 0.00181 -0.00197 -0.00024 0.48722 D156 -2.27132 -0.00016 -0.00279 -0.00193 -0.00477 -2.27608 D157 2.31864 0.00016 0.00117 -0.00152 -0.00037 2.31827 D158 -0.44013 0.00007 -0.00343 -0.00148 -0.00489 -0.44503 D159 -0.32117 -0.00019 0.01834 0.00483 0.02313 -0.29804 D160 -1.76550 -0.00013 0.00643 0.00190 0.00841 -1.75708 D161 -1.08115 0.00025 0.00576 0.00234 0.00834 -1.07281 D162 1.66760 0.00029 0.00693 0.00087 0.00814 1.67574 D163 -0.02485 -0.00007 0.00333 -0.00091 0.00254 -0.02231 D164 2.31415 -0.00006 0.00350 -0.00119 0.00279 2.31694 D165 -2.31113 -0.00001 0.00408 0.00193 0.00567 -2.30545 D166 0.02788 0.00000 0.00425 0.00164 0.00592 0.03380 D167 -0.50313 0.00008 -0.00056 -0.00119 -0.00155 -0.50468 D168 1.48505 0.00010 0.00113 0.00161 0.00248 1.48753 D169 2.28373 0.00019 0.00469 0.00456 0.00914 2.29287 D170 -2.34407 0.00003 -0.00438 -0.00209 -0.00631 -2.35038 D171 -0.35590 0.00005 -0.00268 0.00070 -0.00227 -0.35817 D172 0.44278 0.00014 0.00087 0.00365 0.00439 0.44717 D173 0.34081 -0.00018 -0.01393 -0.02086 -0.03467 0.30614 D174 1.76914 -0.00015 -0.00668 -0.01735 -0.02400 1.74513 D175 0.51953 -0.00010 0.01907 0.00367 0.02264 0.54217 D176 -1.50987 -0.00005 -0.00206 -0.00155 -0.00323 -1.51310 D177 -2.30536 -0.00013 -0.00856 -0.00252 -0.01068 -2.31604 D178 2.36047 -0.00002 0.01868 0.00388 0.02229 2.38276 D179 0.33107 0.00003 -0.00244 -0.00134 -0.00358 0.32749 D180 -0.46442 -0.00005 -0.00894 -0.00231 -0.01103 -0.47545 D181 -0.32058 0.00012 0.03191 0.00775 0.03950 -0.28108 D182 -1.74804 0.00011 0.01918 0.00356 0.02282 -1.72522 D183 -0.53039 0.00007 -0.01600 -0.00042 -0.01665 -0.54704 D184 2.30414 0.00014 0.00476 0.00195 0.00628 2.31042 D185 -2.37639 -0.00010 -0.01781 -0.00084 -0.01879 -2.39518 D186 0.45814 -0.00003 0.00295 0.00153 0.00415 0.46229 D187 0.31385 0.00015 -0.01640 -0.00501 -0.02133 0.29252 D188 1.74582 0.00008 -0.00563 -0.00211 -0.00747 1.73835 D189 0.52638 -0.00015 0.01507 0.00205 0.01730 0.54369 D190 -1.50071 -0.00006 0.00100 0.00035 0.00197 -1.49875 D191 -2.29651 -0.00013 -0.00271 -0.00255 -0.00471 -2.30122 D192 2.37344 -0.00013 0.01718 0.00214 0.01919 2.39263 D193 0.34634 -0.00003 0.00311 0.00044 0.00385 0.35019 D194 -0.44946 -0.00010 -0.00060 -0.00246 -0.00282 -0.45228 D195 -0.34180 0.00020 0.01572 0.02088 0.03653 -0.30527 D196 -1.76093 0.00011 0.00613 0.01618 0.02210 -1.73883 D197 -0.02637 0.00007 -0.00139 0.00199 0.00045 -0.02592 D198 2.33741 -0.00002 0.00440 -0.00016 0.00416 2.34157 D199 -2.35396 0.00006 -0.00626 0.00093 -0.00544 -2.35941 D200 0.00982 -0.00003 -0.00046 -0.00122 -0.00173 0.00809 D201 1.15971 -0.00027 0.01213 0.00072 0.01304 1.17275 D202 -1.68392 -0.00030 -0.00607 -0.00067 -0.00653 -1.69045 Item Value Threshold Converged? Maximum Force 0.000871 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.211544 0.001800 NO RMS Displacement 0.043568 0.001200 NO Predicted change in Energy=-1.906385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.154809 -0.907736 1.954230 2 6 0 0.269489 0.891704 -3.407428 3 52 0 0.684125 0.381976 6.161434 4 6 0 1.129973 0.493222 -4.460363 5 48 0 3.558785 0.486983 6.284407 6 6 0 1.935167 -0.662201 -4.319733 7 48 0 -0.768819 2.867471 6.065905 8 6 0 1.880484 -1.408884 -3.137102 9 48 0 -0.617873 -1.844919 7.445871 10 6 0 1.023114 -1.011439 -2.073788 11 52 0 3.174092 -0.808774 1.746094 12 6 0 0.217053 0.148286 -2.222345 13 52 0 -1.334383 1.599151 1.438668 14 16 0 0.960621 -2.039294 -0.593420 15 52 0 -1.217309 -3.361695 2.834545 16 6 0 1.159007 1.317828 -5.695301 17 52 0 5.075157 2.659172 5.153660 18 8 0 0.477904 2.339098 -5.897326 19 52 0 5.215804 -1.858564 6.399898 20 8 0 2.048229 0.834066 -6.645924 21 48 0 4.135227 -2.636421 3.743654 22 1 0 -0.348700 1.774724 -3.537237 23 48 0 4.025088 1.832604 2.502970 24 1 0 2.592438 -0.956166 -5.130523 25 1 0 2.491879 -2.298303 -3.019591 26 52 0 -3.635089 3.006385 5.958378 27 52 0 0.310475 5.232276 4.846310 28 1 0 -0.444958 0.455732 -1.418613 29 52 0 0.614776 -4.431066 7.658165 30 52 0 -3.468696 -2.186137 7.475632 31 1 0 2.041362 1.405973 -7.445562 32 48 0 0.420995 3.699075 2.295718 33 48 0 -3.461581 1.569356 3.370337 34 48 0 -3.317629 -2.356752 4.508592 35 48 0 0.637212 -4.525795 4.688432 36 48 0 3.065060 4.572044 4.375716 37 48 0 3.331527 -4.001009 6.816410 38 52 0 3.097005 4.315772 1.395950 39 52 0 3.354982 -5.368588 4.163805 40 48 0 -4.489723 0.293472 6.426898 41 52 0 -5.412076 -0.531629 3.707578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.656722 0.000000 3 Te 4.432166 9.591394 0.000000 4 C 6.637818 1.417002 10.631732 0.000000 5 Cd 5.681789 10.242798 2.879205 11.015864 0.000000 6 C 6.526299 2.453855 10.607086 1.415315 10.789094 7 Cd 5.657839 9.732716 2.880600 10.956495 4.943948 8 C 5.399145 2.821539 9.544696 2.435630 9.755810 9 Cd 5.624364 11.228116 2.881673 12.258886 4.922523 10 C 4.121849 2.443051 8.359151 2.823325 8.861959 11 Te 3.028066 6.155252 5.207019 6.662862 4.735320 12 C 4.308461 1.399943 8.400031 2.441542 9.145858 13 Te 2.961078 5.153400 5.278296 6.488043 6.975758 14 S 2.901772 4.121535 7.181020 4.625534 7.774126 15 Te 2.946113 7.698324 5.357118 8.578218 7.037396 16 C 8.029749 2.491424 11.903088 1.485224 12.245923 17 Te 6.867970 9.975501 5.048008 10.615332 2.880343 18 O 8.502543 2.887556 12.218286 2.428438 12.701053 19 Te 6.803067 11.323147 5.060929 11.839350 2.874133 20 O 8.976723 3.695280 12.887729 2.395004 13.022891 21 Cd 4.694051 8.861691 5.183288 9.280739 4.067352 22 H 6.132317 1.085695 9.852445 2.163535 10.648539 23 Cd 4.773849 7.065594 5.162433 7.659220 4.040718 24 H 7.492537 3.432168 11.529986 2.165328 11.546303 25 H 5.668727 3.907119 9.733606 3.423920 9.770388 26 Te 6.761426 10.365130 5.058099 11.729108 7.629254 27 Te 6.788822 9.325579 5.039302 10.475895 5.927684 28 H 3.687117 2.157751 7.664031 3.425501 8.681443 29 Te 6.720141 12.284072 5.040872 13.090942 5.894201 30 Te 6.726810 11.911680 5.056505 13.068845 7.612494 31 H 9.862475 4.439655 13.712804 3.251946 13.844102 32 Cd 4.627113 6.358471 5.100602 7.511642 6.006072 33 Cd 4.606476 7.766478 5.136825 9.141132 7.677817 34 Cd 4.547773 9.278106 5.123139 10.408923 7.650191 35 Cd 4.560584 9.748203 5.124271 10.446713 6.017529 36 Cd 6.660416 9.051931 5.139485 9.922583 4.535922 37 Cd 6.580325 11.740595 5.162198 12.337365 4.525123 38 Te 6.021065 6.541523 6.633745 7.264813 6.226546 39 Te 5.917983 10.297333 6.647780 10.662446 6.231067 40 Cd 6.558913 10.941752 5.181410 12.253708 8.052095 41 Te 5.848581 9.215713 6.634738 10.514942 9.389034 6 7 8 9 10 6 C 0.000000 7 Cd 11.297415 0.000000 8 C 1.399693 10.488153 0.000000 9 Cd 12.097366 4.912607 10.882611 0.000000 10 C 2.449097 9.193017 1.422562 9.695949 0.000000 11 Te 6.192792 6.908117 5.087156 6.923875 4.388540 12 C 2.829813 8.778439 2.455312 9.906784 1.420128 13 Te 6.997346 4.831130 6.349907 6.961429 4.970948 14 S 4.090420 8.450675 2.777388 8.195098 1.803297 15 Te 8.270978 7.031738 7.005025 4.891243 5.885146 16 C 2.532810 12.018481 3.807869 13.632706 4.308051 17 Te 10.518376 5.918414 9.771988 7.612598 9.062475 18 O 3.690556 12.039617 4.861422 14.026675 5.113002 19 Te 11.274057 7.632999 10.113405 5.926722 9.492083 20 O 2.768169 13.178053 4.167828 14.589850 5.035988 21 Cd 8.588133 7.728863 7.344081 6.076581 6.794737 22 H 3.430299 9.674240 3.907010 11.567321 3.433112 23 Cd 7.559173 6.061930 6.849597 7.714501 6.168237 24 H 1.084344 12.299522 2.164615 13.010060 3.436490 25 H 2.162667 10.948224 1.085670 10.927122 2.169754 26 Te 12.252586 2.871649 11.517114 5.903506 10.117187 27 Te 11.018204 2.871339 10.502609 7.596462 9.347705 28 H 3.915516 7.870157 3.440592 9.159802 2.176483 29 Te 12.626077 7.597254 11.281551 2.872742 10.323347 30 Te 13.063489 5.900476 11.909995 2.871325 10.618272 31 H 3.749590 13.877782 5.148993 15.472382 5.978015 32 Cd 8.067071 4.039992 7.598479 7.638010 6.453222 33 Cd 9.656185 4.025191 8.930528 6.029422 7.510758 34 Cd 10.411662 6.017820 9.293841 4.022222 7.998728 35 Cd 9.887320 7.650799 8.514684 4.045467 7.630678 36 Cd 10.211994 4.523377 9.675596 8.010447 8.771599 37 Cd 11.709447 8.034432 10.387351 4.543424 9.659292 38 Te 7.668058 6.233029 7.402713 9.399785 6.687248 39 Te 9.804916 9.405125 8.435440 6.242737 7.958010 40 Cd 12.557174 4.538823 11.616697 4.538970 10.215470 41 Te 10.882866 6.218957 10.039953 6.219642 8.664069 11 12 13 14 15 11 Te 0.000000 12 C 5.040690 0.000000 13 Te 5.120446 4.232609 0.000000 14 S 3.447747 2.826977 4.757595 0.000000 15 Te 5.194857 6.320562 5.154821 4.271191 0.000000 16 C 7.997335 3.783719 7.562384 6.110549 10.015144 17 Te 5.220364 9.182112 7.483784 8.487280 9.012450 18 O 8.694848 4.286395 7.592674 6.894544 10.564959 19 Te 5.189272 10.166516 8.914851 8.188147 7.507069 20 O 8.625106 4.836481 8.797047 6.787628 10.869565 21 Cd 2.873034 7.661581 7.291753 5.407855 5.477421 22 H 6.855517 2.166637 5.075630 4.992706 8.230243 23 Cd 2.876444 6.298147 5.469111 5.828395 7.387382 24 H 6.902746 3.914047 8.068695 4.941790 9.151123 25 H 5.039431 3.434564 7.050284 2.880649 7.011404 26 Te 8.869258 9.483247 5.263206 9.460735 7.493760 27 Te 7.369255 8.707558 5.245682 9.104344 8.957547 28 H 4.971103 1.085710 3.203520 2.980226 5.767030 29 Te 7.390784 10.897391 8.879464 8.598188 5.269477 30 Te 8.879829 10.634145 7.438322 9.205977 5.290592 31 H 9.522327 5.673788 9.505920 7.745303 11.791107 32 Cd 5.310587 5.750008 2.868025 6.447263 7.268346 33 Cd 7.233659 6.843237 2.873535 6.949072 5.444180 34 Cd 7.222886 8.004668 5.385802 6.665939 2.867697 35 Cd 5.376743 8.353587 7.208545 5.846815 2.869020 36 Cd 5.989992 8.438910 6.067903 8.534095 9.146481 37 Cd 5.993602 10.421885 9.058291 8.023410 6.079135 38 Te 5.137072 6.225281 5.197986 6.993468 8.923360 39 Te 5.164296 9.003633 8.829830 6.280792 5.167242 40 Cd 9.047593 9.848058 6.045115 9.188739 6.080620 41 Te 8.811726 8.204473 5.129889 7.834725 5.134933 16 17 18 19 20 16 C 0.000000 17 Te 11.611864 0.000000 18 O 1.244069 11.973365 0.000000 19 Te 13.146898 4.688586 13.830755 0.000000 20 O 1.388677 12.317609 2.300313 13.692234 0.000000 21 Cd 10.657760 5.560116 11.449030 2.971252 11.150927 22 H 2.671924 10.282614 2.563555 11.954545 4.036588 23 Cd 8.700061 2.968504 9.132580 5.498053 9.413145 24 H 2.746771 11.180295 3.989738 11.859468 2.407807 25 H 4.691735 9.902117 5.817468 9.815290 4.812364 26 Te 12.713883 8.754228 12.566610 10.109451 13.995982 27 Te 11.276900 5.423792 11.127633 8.761045 12.427207 28 H 4.648223 8.861241 4.945463 9.926193 5.803783 29 Te 14.548575 8.742941 15.152728 5.419452 15.309584 30 Te 14.393293 10.092868 14.659106 8.757000 15.458862 31 H 1.962073 13.019786 2.390012 14.575015 0.983131 32 Cd 8.370865 5.559717 8.305344 8.409629 9.529382 33 Cd 10.178355 8.788847 10.099585 9.809480 11.455311 34 Cd 11.732956 9.798697 12.030802 8.754697 12.782683 35 Cd 11.926530 8.457868 12.617860 5.568369 12.616921 36 Cd 10.753993 2.881799 10.826579 7.076422 11.682593 37 Cd 13.767817 7.082584 14.490659 2.883409 14.361728 38 Te 7.939103 4.558266 7.997425 8.225037 8.825754 39 Te 12.113316 8.269447 12.996628 4.558842 12.531191 40 Cd 13.412874 9.935019 13.444270 9.941290 14.626542 41 Te 11.619543 11.056872 11.627000 11.043604 12.834184 21 22 23 24 25 21 Cd 0.000000 22 H 9.621599 0.000000 23 Cd 4.639355 7.457712 0.000000 24 H 9.162667 4.318173 8.252269 0.000000 25 H 6.968243 4.992634 7.064970 2.503493 0.000000 26 Te 9.855155 10.123440 8.485041 13.320948 12.094767 27 Te 8.818217 9.092471 5.554039 11.959990 11.105878 28 H 7.562308 2.497513 6.103761 4.999751 4.332764 29 Te 5.562168 12.836554 8.799990 13.399127 11.049283 30 Te 8.482337 12.112228 9.850606 14.041557 12.070242 31 H 12.079892 4.596018 10.153348 3.353028 5.789114 32 Cd 7.485356 6.190227 4.064007 9.029700 8.277053 33 Cd 8.691341 7.579365 7.541342 10.737506 9.551631 34 Cd 7.497226 9.519401 8.688424 11.393115 9.509329 35 Cd 4.086373 10.408179 7.528824 10.629066 8.234994 36 Cd 7.314829 9.060551 3.454470 11.006956 10.110430 37 Cd 3.456857 12.413749 7.288198 12.350973 10.017542 38 Te 7.410978 6.531932 2.872795 8.404925 7.975535 39 Te 2.872289 11.137783 7.420552 10.316757 7.859566 40 Cd 9.495990 10.891564 9.500955 13.612222 12.028974 41 Te 9.776627 9.134790 9.803099 11.931660 10.528459 26 27 28 29 30 26 Te 0.000000 27 Te 4.664629 0.000000 28 H 8.432246 7.914247 0.000000 29 Te 8.733059 10.068729 10.362998 0.000000 30 Te 5.412212 8.730883 9.758589 4.663450 0.000000 31 H 14.644078 12.989483 6.588540 16.255114 16.306625 32 Cd 5.508786 2.977993 5.006536 9.741282 8.751967 33 Cd 2.965319 5.461125 5.768381 8.426578 5.563922 34 Cd 5.564701 8.418464 7.161988 5.448523 2.975779 35 Cd 8.752089 9.764816 7.955043 2.971328 5.486434 36 Cd 7.060319 2.871428 7.927074 9.891125 9.898104 37 Cd 9.918344 9.912698 10.096533 2.876497 7.069043 38 Te 8.237192 4.528765 5.947031 11.040107 11.061002 39 Te 11.055395 11.050481 8.917714 4.538527 8.225495 40 Cd 2.882674 7.066254 8.828279 7.063511 2.879375 41 Te 4.554265 8.201640 7.205900 8.193637 4.551083 31 32 33 34 35 31 H 0.000000 32 Cd 10.137871 0.000000 33 Cd 12.136422 4.556853 0.000000 34 Cd 13.630065 7.452997 4.090314 0.000000 35 Cd 13.579077 8.568566 7.462463 4.514185 0.000000 36 Cd 12.280659 3.475565 7.254238 9.421496 9.421407 37 Cd 15.306986 9.391440 9.436668 7.227786 3.473186 38 Te 9.367692 2.889797 7.379435 9.765175 9.750093 39 Te 13.505468 9.711876 9.758595 7.328968 2.893407 40 Cd 15.373285 7.264980 3.468072 3.475254 7.247970 41 Te 13.553619 7.342815 2.886573 2.891263 7.315007 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.917692 0.000000 38 Te 2.990937 9.930016 0.000000 39 Te 9.947117 2.984483 10.075435 0.000000 40 Cd 8.921226 8.931195 9.952275 9.935789 0.000000 41 Te 9.917446 9.907171 10.062077 10.023254 2.987679 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.554155 0.006564 2.283157 2 6 0 -5.025463 0.923698 5.624530 3 52 0 0.815428 0.041400 -1.931950 4 6 0 -5.714883 0.008122 6.457785 5 48 0 -0.342278 -2.431845 -2.844415 6 6 0 -5.147696 -1.256664 6.743674 7 48 0 -0.394778 2.511495 -2.787451 8 6 0 -3.904967 -1.601166 6.199536 9 48 0 3.655609 0.076640 -1.445977 10 6 0 -3.209947 -0.689114 5.357639 11 52 0 -1.961385 -2.586890 1.602799 12 6 0 -3.784475 0.578724 5.076094 13 52 0 -2.012802 2.530739 1.764631 14 16 0 -1.591567 -1.170322 4.724262 15 52 0 2.234400 0.005808 3.233702 16 6 0 -7.032685 0.414028 7.009625 17 52 0 -3.139700 -2.685695 -3.481885 18 8 0 -7.592234 1.507361 6.811544 19 52 0 0.699701 -5.014215 -2.132875 20 8 0 -7.613594 -0.570625 7.797931 21 48 0 0.109917 -4.364379 0.705823 22 1 0 -5.470982 1.893417 5.424799 23 48 0 -3.704411 -2.086157 -0.629925 24 1 0 -5.685431 -1.950831 7.379893 25 1 0 -3.459501 -2.567648 6.414363 26 52 0 0.598061 5.094081 -2.018756 27 52 0 -3.203502 2.735865 -3.340008 28 1 0 -3.258430 1.283722 4.439682 29 52 0 5.093834 -2.252007 -0.573305 30 52 0 5.059147 2.411180 -0.537950 31 1 0 -8.483113 -0.267063 8.141926 32 48 0 -3.681901 1.975732 -0.500682 33 48 0 0.004927 4.325983 0.783267 34 48 0 3.365402 2.281774 1.905356 35 48 0 3.397186 -2.232127 1.865912 36 48 0 -4.128180 0.017398 -3.337108 37 48 0 3.202562 -4.403094 -0.838168 38 52 0 -5.721587 -0.048348 -0.806805 39 52 0 2.583108 -5.004442 2.018718 40 48 0 3.116288 4.527094 -0.735453 41 52 0 2.458622 5.017336 2.137414 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0102289 0.0097958 0.0079489 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3908.2198476117 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15857 LenP2D= 42218. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7620 S= 0.5060 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) = -1160.84999597 A.U. after 16 cycles Convg = 0.6497D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7612 S= 0.5056 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7612, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15857 LenP2D= 42218. 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 -0.000047532 0.001362234 -0.000430116 2 6 0.000674262 -0.001346570 -0.000975732 3 52 -0.000182106 -0.000149188 0.000800773 4 6 -0.000620670 0.000093664 0.001462468 5 48 0.000341322 0.000145651 -0.000369041 6 6 -0.000153265 0.000917074 0.000614641 7 48 -0.000152149 0.000221778 -0.000105424 8 6 -0.000153392 -0.000016751 0.000468294 9 48 -0.000135615 -0.000259276 -0.000032102 10 6 0.000013659 -0.000145174 -0.001356996 11 52 0.000166129 -0.000498157 0.000274995 12 6 0.000182720 0.000477790 -0.000510384 13 52 0.000148357 -0.000368807 -0.000290094 14 16 0.000008634 -0.000687205 0.000447468 15 52 0.000343464 -0.000055012 0.000062598 16 6 -0.000799308 0.000276772 0.000675857 17 52 -0.000338687 -0.000236840 -0.000484371 18 8 0.000295282 -0.000213962 -0.000194272 19 52 -0.000282625 -0.000357200 -0.000202133 20 8 0.000253188 -0.000269818 -0.000077966 21 48 0.000435430 0.000325128 0.000280156 22 1 0.000322642 0.000324467 0.000009189 23 48 0.000425079 0.000146788 0.000518703 24 1 -0.000192340 -0.000119582 -0.000165421 25 1 0.000065455 0.000013808 0.000052680 26 52 -0.000197883 -0.000342137 -0.000032465 27 52 0.000224128 -0.000109670 -0.000243999 28 1 -0.000003922 0.000054693 0.000004969 29 52 0.000419741 -0.000027019 -0.000187694 30 52 -0.000032041 0.000240350 -0.000582136 31 1 0.000024458 0.000243020 -0.000485519 32 48 -0.000542077 0.000538896 0.000631301 33 48 0.000104024 0.000040441 0.000101432 34 48 -0.000168028 -0.000208177 0.000509044 35 48 -0.000662349 -0.000046604 0.000203178 36 48 -0.000059260 0.000090614 0.000046095 37 48 -0.000147344 0.000092032 0.000203745 38 52 -0.000072210 -0.000085518 -0.000449085 39 52 0.000117444 -0.000211980 -0.000201849 40 48 0.000160771 -0.000114087 -0.000445573 41 52 0.000216614 0.000263536 0.000454784 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462468 RMS 0.000417536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001969483 RMS 0.000202879 Search for a local minimum. Step number 38 out of a maximum of 100 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= -2.07D-04 DEPred=-1.91D-04 R= 1.08D+00 SS= 1.41D+00 RLast= 6.52D-01 DXNew= 1.2274D+00 1.9575D+00 Trust test= 1.08D+00 RLast= 6.52D-01 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 -1 1 0 1 0 -1 0 1 -1 1 -1 1 0 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00068 0.00229 0.00375 0.00505 0.00657 Eigenvalues --- 0.01018 0.01148 0.01294 0.01317 0.01353 Eigenvalues --- 0.01393 0.01473 0.01683 0.01790 0.01999 Eigenvalues --- 0.02072 0.02137 0.02198 0.02244 0.02279 Eigenvalues --- 0.02440 0.02513 0.02614 0.02677 0.02750 Eigenvalues --- 0.02855 0.02904 0.02931 0.03194 0.03317 Eigenvalues --- 0.03486 0.03732 0.03869 0.04534 0.04899 Eigenvalues --- 0.05235 0.05313 0.05612 0.05678 0.05796 Eigenvalues --- 0.06221 0.06343 0.06402 0.06602 0.06676 Eigenvalues --- 0.06737 0.06754 0.06857 0.06888 0.07003 Eigenvalues --- 0.07140 0.07243 0.07271 0.07425 0.07462 Eigenvalues --- 0.07539 0.07622 0.07689 0.07791 0.07813 Eigenvalues --- 0.07937 0.08116 0.08151 0.08203 0.08313 Eigenvalues --- 0.08418 0.08508 0.08649 0.08834 0.09209 Eigenvalues --- 0.09324 0.09723 0.09814 0.09937 0.10604 Eigenvalues --- 0.10787 0.11402 0.12033 0.12190 0.12462 Eigenvalues --- 0.12888 0.14535 0.14810 0.15180 0.15513 Eigenvalues --- 0.15795 0.15977 0.16013 0.16098 0.16198 Eigenvalues --- 0.16607 0.17870 0.21021 0.21511 0.22017 Eigenvalues --- 0.22688 0.23830 0.24183 0.24768 0.25185 Eigenvalues --- 0.25435 0.25685 0.27613 0.27782 0.28520 Eigenvalues --- 0.28798 0.33369 0.36274 0.37152 0.37197 Eigenvalues --- 0.37248 0.37550 0.43242 0.44634 0.55033 Eigenvalues --- 0.61657 0.84695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-3.82754194D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.79304 1.96774 -1.78661 -2.03753 2.06336 Iteration 1 RMS(Cart)= 0.01128023 RMS(Int)= 0.00027713 Iteration 2 RMS(Cart)= 0.00007837 RMS(Int)= 0.00027446 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00027446 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 8.37558 0.00020 -0.02887 0.07996 0.05112 8.42670 R2 5.72222 0.00012 -0.00360 0.00609 0.00202 5.72424 R3 5.59563 -0.00028 -0.00359 -0.00175 -0.00595 5.58967 R4 5.48355 0.00016 0.00027 -0.01867 -0.01840 5.46515 R5 5.56735 0.00018 -0.00643 0.00329 -0.00321 5.56414 R6 2.67775 -0.00197 -0.00108 -0.00251 -0.00359 2.67416 R7 2.64551 -0.00067 -0.00009 -0.00113 -0.00123 2.64428 R8 2.05167 0.00008 0.00054 0.00005 0.00059 2.05225 R9 5.44091 0.00021 0.00667 -0.00162 0.00526 5.44617 R10 5.44354 0.00026 0.00692 -0.00098 0.00614 5.44968 R11 5.44557 0.00021 0.00738 -0.00217 0.00496 5.45053 R12 2.67456 -0.00054 -0.00022 -0.00074 -0.00096 2.67360 R13 2.80667 0.00009 -0.00054 0.00052 -0.00003 2.80664 R14 5.44306 -0.00002 0.00013 0.00118 0.00145 5.44451 R15 5.43132 0.00018 0.00092 0.00095 0.00187 5.43320 R16 2.64504 -0.00011 0.00004 -0.00009 -0.00005 2.64499 R17 2.04911 0.00004 0.00024 0.00007 0.00030 2.04942 R18 5.42663 0.00001 -0.00021 0.00015 -0.00012 5.42651 R19 5.42604 0.00012 0.00059 0.00110 0.00185 5.42789 R20 2.68825 -0.00082 -0.00130 -0.00046 -0.00176 2.68649 R21 2.05162 0.00003 0.00031 -0.00002 0.00029 2.05191 R22 5.42870 0.00010 0.00007 0.00086 0.00078 5.42948 R23 5.42602 -0.00007 -0.00131 0.00019 -0.00113 5.42489 R24 2.68365 0.00007 0.00010 -0.00079 -0.00069 2.68296 R25 3.40774 0.00056 0.00182 0.00120 0.00302 3.41076 R26 5.42925 -0.00007 0.00076 -0.00028 0.00055 5.42980 R27 5.43569 0.00010 0.00085 0.00040 0.00129 5.43698 R28 2.05170 0.00002 0.00022 0.00003 0.00025 2.05194 R29 5.41978 0.00001 -0.00116 -0.00004 -0.00129 5.41849 R30 5.43019 -0.00006 -0.00085 0.00049 -0.00010 5.43009 R31 5.41916 0.00001 -0.00091 -0.00036 -0.00136 5.41780 R32 5.42166 -0.00018 -0.00030 -0.00040 -0.00072 5.42094 R33 2.35095 -0.00031 -0.00048 -0.00012 -0.00060 2.35035 R34 2.62422 0.00057 0.00105 0.00049 0.00153 2.62575 R35 5.60966 -0.00047 -0.00914 -0.00484 -0.01389 5.59578 R36 5.44581 -0.00001 0.00190 0.00054 0.00225 5.44806 R37 5.61485 -0.00037 -0.00818 -0.00167 -0.00991 5.60494 R38 5.44885 -0.00006 0.00085 -0.00030 0.00055 5.44940 R39 1.85785 0.00054 0.00076 0.00051 0.00126 1.85911 R40 5.42784 0.00015 0.00183 0.00218 0.00411 5.43195 R41 7.67986 0.00045 0.00240 -0.00038 0.00234 7.68220 R42 5.42879 0.00009 0.00523 -0.00026 0.00504 5.43384 R43 5.60364 -0.00039 -0.00672 -0.00110 -0.00776 5.59588 R44 5.44746 -0.00008 0.00099 -0.00081 0.00012 5.44758 R45 5.62759 -0.00020 -0.00592 0.00023 -0.00565 5.62194 R46 5.42621 -0.00014 0.00053 -0.00105 -0.00069 5.42552 R47 5.61500 -0.00007 -0.00580 0.00014 -0.00574 5.60925 R48 5.43579 -0.00022 0.00026 -0.00221 -0.00197 5.43382 R49 5.62341 -0.00072 -0.00894 -0.00315 -0.01209 5.61132 R50 5.44123 -0.00007 0.00182 -0.00124 0.00054 5.44177 R51 5.46093 0.00001 0.00249 -0.00058 0.00191 5.46284 R52 7.72957 -0.00004 0.00019 -0.00198 -0.00152 7.72805 R53 5.45483 -0.00019 0.00118 -0.00136 -0.00015 5.45468 R54 5.46370 -0.00009 0.00303 -0.00132 0.00174 5.46544 R55 5.46775 0.00025 0.00108 0.00360 0.00479 5.47254 A1 1.50741 0.00001 0.00407 -0.00607 -0.00210 1.50531 A2 1.54978 0.00008 0.00316 -0.00375 -0.00035 1.54943 A3 2.72312 0.00004 0.00107 -0.00558 -0.00374 2.71938 A4 1.58516 -0.00007 0.00124 -0.00508 -0.00403 1.58113 A5 2.05085 0.00023 0.00191 0.00002 0.00303 2.05388 A6 1.24032 0.00004 -0.00039 0.00090 0.00086 1.24118 A7 2.10848 -0.00016 -0.00262 -0.00124 -0.00325 2.10523 A8 1.89329 -0.00002 -0.00127 0.00793 0.00838 1.90168 A9 2.12114 -0.00006 -0.00108 0.00004 -0.00033 2.12081 A10 1.63771 -0.00002 -0.00673 0.00503 -0.00305 1.63466 A11 2.09721 0.00012 0.00020 0.00035 0.00055 2.09776 A12 2.07789 -0.00022 -0.00068 -0.00013 -0.00078 2.07711 A13 2.10806 0.00010 0.00046 -0.00023 0.00025 2.10831 A14 1.74202 -0.00012 -0.00081 -0.00928 -0.00998 1.73204 A15 1.73084 -0.00008 0.00135 -0.00849 -0.00732 1.72352 A16 1.71558 0.00001 0.00164 -0.00942 -0.00766 1.70791 A17 2.06410 0.00000 -0.00103 0.00472 0.00334 2.06745 A18 2.04908 0.00000 -0.00015 0.00506 0.00482 2.05389 A19 2.04168 0.00011 -0.00004 0.00459 0.00473 2.04640 A20 2.09580 0.00012 -0.00011 -0.00032 -0.00044 2.09537 A21 2.06416 -0.00020 0.00013 -0.00026 -0.00013 2.06403 A22 2.12322 0.00008 -0.00002 0.00059 0.00057 2.12379 A23 2.13692 -0.00013 -0.00105 0.00070 -0.00010 2.13681 A24 2.15026 -0.00007 -0.00158 0.00075 -0.00097 2.14929 A25 1.90467 0.00022 0.00259 0.00211 0.00456 1.90923 A26 2.09120 0.00024 0.00018 0.00075 0.00093 2.09213 A27 2.08503 -0.00018 0.00039 -0.00076 -0.00036 2.08467 A28 2.10694 -0.00006 -0.00058 0.00002 -0.00056 2.10639 A29 2.14889 -0.00012 -0.00229 0.00041 -0.00181 2.14708 A30 2.13544 0.00007 -0.00129 0.00035 -0.00078 2.13467 A31 1.89593 0.00004 0.00196 0.00098 0.00280 1.89873 A32 2.10140 -0.00044 -0.00027 -0.00098 -0.00125 2.10014 A33 2.10190 0.00024 -0.00020 0.00071 0.00051 2.10241 A34 2.07989 0.00020 0.00047 0.00028 0.00074 2.08063 A35 2.13501 0.00007 -0.00083 0.00154 0.00063 2.13564 A36 2.14724 -0.00010 -0.00211 0.00107 -0.00116 2.14609 A37 1.89470 0.00002 0.00192 0.00109 0.00320 1.89790 A38 2.08524 -0.00007 0.00034 -0.00010 0.00024 2.08549 A39 2.06604 0.00012 0.00071 -0.00028 0.00045 2.06649 A40 2.13137 -0.00004 -0.00093 0.00043 -0.00048 2.13089 A41 1.83899 0.00013 -0.00031 0.00416 0.00402 1.84300 A42 1.88275 -0.00022 -0.00363 0.00361 -0.00040 1.88235 A43 1.87783 0.00015 0.00076 0.00344 0.00441 1.88224 A44 2.09550 0.00003 -0.00034 0.00033 -0.00003 2.09547 A45 2.09339 -0.00006 0.00024 -0.00042 -0.00017 2.09322 A46 2.09428 0.00003 0.00009 0.00011 0.00020 2.09448 A47 1.83385 0.00002 -0.00101 0.00158 0.00044 1.83429 A48 1.81984 -0.00001 -0.00087 0.00209 0.00100 1.82084 A49 1.83361 -0.00016 -0.00044 0.00078 0.00049 1.83409 A50 2.10377 -0.00040 -0.00010 -0.00323 -0.00333 2.10044 A51 1.79635 0.00005 0.00121 0.00264 0.00374 1.80009 A52 1.80287 0.00016 0.00149 0.00400 0.00559 1.80846 A53 1.81152 -0.00015 0.00054 0.00247 0.00322 1.81473 A54 2.18964 0.00026 0.00117 0.00033 0.00150 2.19115 A55 1.96958 0.00014 -0.00097 0.00078 -0.00019 1.96939 A56 2.12396 -0.00039 -0.00020 -0.00111 -0.00131 2.12265 A57 1.52511 0.00009 0.00036 0.00248 0.00307 1.52818 A58 1.81249 0.00018 0.00229 0.00105 0.00341 1.81590 A59 1.26300 0.00008 0.00122 0.00070 0.00196 1.26496 A60 1.53884 0.00001 -0.00076 0.00196 0.00112 1.53997 A61 1.80845 0.00004 0.00240 0.00144 0.00382 1.81227 A62 1.26291 0.00009 -0.00137 0.00157 0.00036 1.26327 A63 1.92801 0.00015 -0.00067 0.00071 0.00004 1.92805 A64 2.18547 0.00001 0.00101 -0.00224 -0.00124 2.18423 A65 2.23437 -0.00019 -0.00124 0.00063 -0.00055 2.23382 A66 1.78958 0.00014 0.00063 0.00037 0.00095 1.79053 A67 2.20844 -0.00010 -0.00065 -0.00253 -0.00352 2.20491 A68 1.71727 0.00014 0.00146 -0.00130 0.00042 1.71769 A69 2.21026 -0.00037 -0.00079 0.00001 -0.00060 2.20966 A70 1.80427 -0.00006 -0.00052 0.00030 -0.00029 1.80398 A71 1.79024 0.00053 0.00205 0.00132 0.00356 1.79380 A72 1.52161 0.00000 0.00033 0.00204 0.00232 1.52394 A73 1.81760 0.00004 0.00193 0.00128 0.00316 1.82076 A74 1.26938 -0.00008 -0.00177 -0.00085 -0.00240 1.26698 A75 1.52450 -0.00003 0.00036 0.00300 0.00360 1.52810 A76 1.81402 -0.00002 0.00254 0.00136 0.00403 1.81805 A77 1.27202 0.00002 -0.00003 0.00034 0.00035 1.27237 A78 1.52886 -0.00010 -0.00043 0.00180 0.00120 1.53007 A79 1.82248 -0.00007 0.00163 0.00089 0.00257 1.82505 A80 1.27151 0.00011 -0.00140 0.00199 0.00058 1.27209 A81 1.51685 0.00005 0.00097 0.00255 0.00349 1.52033 A82 1.81930 0.00004 0.00184 0.00088 0.00288 1.82219 A83 1.27053 -0.00007 -0.00094 -0.00024 -0.00132 1.26921 A84 1.79441 -0.00014 -0.00207 0.00207 0.00016 1.79457 A85 2.22709 0.00016 0.00110 -0.00105 -0.00015 2.22694 A86 2.25232 -0.00067 -0.00412 0.00152 -0.00256 2.24977 A87 1.79844 -0.00003 0.00023 0.00000 0.00020 1.79864 A88 1.76315 0.00051 0.00291 0.00010 0.00322 1.76637 A89 2.24592 0.00014 0.00077 0.00073 0.00151 2.24742 A90 1.74261 0.00004 -0.00027 0.00048 0.00047 1.74308 A91 2.19727 0.00052 0.00047 0.00085 0.00140 2.19867 A92 1.79706 -0.00001 0.00056 0.00055 0.00085 1.79791 A93 1.78362 -0.00067 -0.00082 -0.00106 -0.00200 1.78162 A94 2.26441 0.00010 -0.00078 -0.00199 -0.00276 2.26165 A95 1.77184 -0.00009 -0.00189 0.00019 -0.00175 1.77010 A96 2.20191 0.00045 0.00058 0.00212 0.00264 2.20455 A97 1.79327 0.00005 -0.00019 -0.00029 -0.00026 1.79301 A98 1.77549 -0.00060 -0.00097 -0.00068 -0.00141 1.77408 A99 2.24979 0.00018 0.00005 -0.00133 -0.00111 2.24868 A100 2.22456 -0.00021 -0.00057 0.00097 0.00034 2.22491 A101 1.76971 0.00000 -0.00006 -0.00049 -0.00051 1.76919 A102 2.46150 -0.00004 -0.00252 0.00045 -0.00220 2.45929 A103 2.45051 0.00012 -0.00234 0.00083 -0.00142 2.44909 A104 1.57540 0.00009 -0.00130 0.00096 -0.00018 1.57523 A105 2.44109 0.00003 -0.00202 0.00021 -0.00179 2.43929 D1 -0.02883 0.00016 0.00235 0.00068 0.00313 -0.02571 D2 2.08262 0.00010 0.00127 0.00042 0.00168 2.08431 D3 -2.12004 0.00019 0.00235 0.00052 0.00278 -2.11725 D4 -2.08235 -0.00006 -0.00037 0.00000 -0.00007 -2.08242 D5 0.02910 -0.00012 -0.00144 -0.00026 -0.00151 0.02759 D6 2.10963 -0.00003 -0.00036 -0.00016 -0.00041 2.10922 D7 0.31091 0.00022 0.01778 0.00157 0.01861 0.32951 D8 2.42237 0.00015 0.01670 0.00130 0.01716 2.43953 D9 -1.78029 0.00025 0.01778 0.00140 0.01826 -1.76203 D10 2.07985 0.00001 0.00022 -0.00010 0.00019 2.08004 D11 -2.09188 -0.00006 -0.00085 -0.00037 -0.00125 -2.09313 D12 -0.01136 0.00003 0.00023 -0.00027 -0.00015 -0.01151 D13 1.02681 -0.00007 -0.00253 0.00323 0.00070 1.02751 D14 -0.97518 -0.00021 -0.00194 -0.00434 -0.00611 -0.98129 D15 2.54078 0.00001 0.00371 -0.00420 -0.00109 2.53969 D16 0.53880 -0.00013 0.00430 -0.01176 -0.00790 0.53090 D17 -1.97112 -0.00006 0.00141 0.00536 0.00824 -1.96288 D18 2.31008 -0.00020 0.00199 -0.00220 0.00144 2.31151 D19 -0.52289 0.00000 -0.00590 0.01269 0.00639 -0.51650 D20 -2.52488 -0.00014 -0.00531 0.00512 -0.00042 -2.52530 D21 0.94643 -0.00001 0.00046 0.00188 0.00225 0.94868 D22 -0.97778 0.00016 0.00150 -0.00036 0.00117 -0.97661 D23 -0.54190 -0.00004 -0.00634 0.01070 0.00500 -0.53689 D24 -2.46611 0.00013 -0.00530 0.00846 0.00393 -2.46218 D25 -1.89934 -0.00013 -0.00538 0.00600 -0.00057 -1.89991 D26 2.45964 0.00004 -0.00434 0.00377 -0.00165 2.45799 D27 2.52118 -0.00005 0.00357 -0.00638 -0.00269 2.51849 D28 0.59697 0.00012 0.00461 -0.00861 -0.00377 0.59320 D29 -1.99797 -0.00012 -0.00137 -0.00720 -0.00792 -2.00589 D30 -1.63868 -0.00007 0.01522 -0.00652 0.00836 -1.63032 D31 0.34379 0.00019 0.01755 -0.00811 0.00993 0.35372 D32 2.52724 0.00010 0.01491 -0.00327 0.01084 2.53808 D33 0.94373 -0.00006 0.00084 0.00270 0.00386 0.94760 D34 -0.93759 0.00004 -0.00049 -0.00207 -0.00262 -0.94021 D35 2.44929 -0.00009 0.00585 -0.00736 -0.00089 2.44840 D36 0.56796 0.00001 0.00452 -0.01213 -0.00737 0.56059 D37 -0.61121 -0.00011 -0.00338 0.01021 0.00674 -0.60447 D38 -2.49254 -0.00001 -0.00471 0.00544 0.00026 -2.49228 D39 -2.60862 -0.00004 0.00200 -0.00306 -0.00126 -2.60989 D40 1.79323 0.00006 0.00067 -0.00783 -0.00775 1.78549 D41 0.00525 -0.00005 0.00055 -0.00209 -0.00154 0.00371 D42 -3.13446 -0.00010 0.00232 -0.00642 -0.00409 -3.13855 D43 -3.13028 -0.00024 -0.00805 -0.00001 -0.00807 -3.13835 D44 0.01320 -0.00028 -0.00628 -0.00434 -0.01063 0.00257 D45 -0.00420 -0.00006 -0.00830 0.00625 -0.00206 -0.00625 D46 -3.13952 -0.00008 -0.00495 0.00323 -0.00173 -3.14125 D47 3.13122 0.00013 0.00047 0.00414 0.00460 3.13582 D48 -0.00410 0.00011 0.00382 0.00112 0.00492 0.00082 D49 1.35051 -0.00006 -0.00194 0.00392 0.00182 1.35233 D50 -1.29594 -0.00018 -0.00251 -0.00571 -0.00837 -1.30432 D51 -0.50053 0.00012 -0.00264 0.01804 0.01545 -0.48507 D52 3.13620 0.00000 -0.00320 0.00841 0.00526 3.14147 D53 -3.10448 -0.00011 -0.00055 -0.01090 -0.01146 -3.11594 D54 0.53225 -0.00023 -0.00111 -0.02054 -0.02165 0.51060 D55 1.29173 0.00006 -0.00056 0.00297 0.00230 1.29403 D56 -1.32378 0.00009 0.00260 -0.00148 0.00102 -1.32276 D57 -3.13400 -0.00013 -0.00116 -0.01161 -0.01286 3.13633 D58 0.53368 -0.00011 0.00199 -0.01606 -0.01414 0.51954 D59 -0.52778 0.00006 -0.00328 0.01736 0.01397 -0.51382 D60 3.13989 0.00009 -0.00013 0.01291 0.01269 -3.13061 D61 1.30739 0.00001 -0.00067 0.00504 0.00455 1.31193 D62 -1.29997 0.00003 0.00108 -0.00396 -0.00267 -1.30263 D63 -0.53633 0.00014 -0.00061 0.01980 0.01922 -0.51712 D64 3.13950 0.00016 0.00114 0.01081 0.01200 -3.13168 D65 3.13596 -0.00005 0.00189 -0.00881 -0.00694 3.12902 D66 0.52861 -0.00003 0.00365 -0.01780 -0.01416 0.51445 D67 -0.00159 0.00009 0.00581 -0.00352 0.00228 0.00069 D68 -3.13811 -0.00009 0.00334 -0.00643 -0.00310 -3.14121 D69 3.13805 0.00013 0.00397 0.00096 0.00492 -3.14021 D70 0.00153 -0.00005 0.00150 -0.00195 -0.00045 0.00107 D71 -0.00969 0.00003 0.00365 0.00771 0.01135 0.00166 D72 3.13111 0.00007 0.00326 0.00941 0.01266 -3.13941 D73 3.13382 -0.00001 0.00545 0.00331 0.00876 -3.14061 D74 -0.00856 0.00002 0.00506 0.00501 0.01007 0.00150 D75 -1.10725 -0.00011 0.00103 -0.01034 -0.00936 -1.11660 D76 0.13399 -0.00002 0.00204 -0.00906 -0.00692 0.12707 D77 1.59999 -0.00006 0.00060 -0.00217 -0.00161 1.59839 D78 2.84123 0.00002 0.00161 -0.00090 0.00083 2.84206 D79 1.08115 0.00019 0.00094 0.01128 0.01249 1.09363 D80 -0.16423 0.00009 0.00295 0.00929 0.01226 -0.15197 D81 -1.62208 0.00016 0.00121 0.00305 0.00439 -1.61769 D82 -2.86746 0.00006 0.00322 0.00107 0.00416 -2.86329 D83 -0.00307 -0.00001 -0.00435 0.00493 0.00057 -0.00250 D84 3.13881 -0.00001 -0.00504 0.00407 -0.00098 3.13783 D85 3.13339 0.00017 -0.00185 0.00787 0.00602 3.13940 D86 -0.00791 0.00017 -0.00254 0.00702 0.00447 -0.00345 D87 -1.08327 -0.00004 0.00215 -0.00811 -0.00615 -1.08942 D88 0.16293 -0.00013 0.00008 -0.00859 -0.00842 0.15451 D89 1.59418 -0.00005 -0.00133 -0.00433 -0.00576 1.58841 D90 2.84038 -0.00014 -0.00340 -0.00481 -0.00803 2.83235 D91 1.06376 0.00008 -0.00146 0.00675 0.00537 1.06912 D92 -0.18648 0.00006 -0.00109 0.00575 0.00453 -0.18196 D93 -1.61800 0.00015 0.00235 0.00299 0.00533 -1.61267 D94 -2.86823 0.00013 0.00272 0.00199 0.00448 -2.86375 D95 0.00410 -0.00010 -0.00334 -0.00079 -0.00413 -0.00003 D96 3.11166 0.00010 0.00265 0.00072 0.00335 3.11501 D97 -3.13778 -0.00010 -0.00265 0.00005 -0.00260 -3.14037 D98 -0.03021 0.00011 0.00334 0.00156 0.00488 -0.02534 D99 -1.07473 -0.00010 0.00127 -0.01102 -0.00968 -1.08441 D100 0.17510 -0.00001 -0.00059 -0.00855 -0.00907 0.16603 D101 1.59974 -0.00015 -0.00129 -0.00319 -0.00444 1.59530 D102 2.84956 -0.00006 -0.00314 -0.00072 -0.00382 2.84574 D103 1.08126 0.00001 -0.00158 0.00983 0.00810 1.08936 D104 -0.16454 0.00008 -0.00056 0.00948 0.00888 -0.15567 D105 -1.58923 0.00001 0.00055 0.00178 0.00223 -1.58700 D106 -2.83504 0.00008 0.00158 0.00142 0.00300 -2.83203 D107 -0.00044 0.00013 0.00969 -0.00483 0.00486 0.00442 D108 3.13488 0.00015 0.00634 -0.00181 0.00453 3.13941 D109 -3.10668 -0.00009 0.00348 -0.00638 -0.00292 -3.10960 D110 0.02864 -0.00007 0.00014 -0.00336 -0.00325 0.02539 D111 2.71880 -0.00006 -0.00620 0.00018 -0.00602 2.71278 D112 -0.45777 0.00015 -0.00003 0.00171 0.00168 -0.45609 D113 -1.77133 0.00012 0.00398 -0.00357 0.00046 -1.77087 D114 0.89492 0.00004 0.00537 -0.00732 -0.00189 0.89303 D115 0.23406 0.00000 0.00007 0.00409 0.00395 0.23801 D116 2.90031 -0.00007 0.00145 0.00034 0.00159 2.90190 D117 1.72536 0.00018 -0.00033 0.00467 0.00444 1.72980 D118 -0.25735 0.00019 -0.00058 0.00663 0.00617 -0.25118 D119 -0.93979 -0.00013 -0.00273 0.00801 0.00528 -0.93451 D120 -0.25078 0.00005 0.00127 -0.00357 -0.00218 -0.25295 D121 -2.23348 0.00006 0.00102 -0.00161 -0.00045 -2.23393 D122 -2.91593 -0.00025 -0.00114 -0.00023 -0.00133 -2.91726 D123 0.29321 0.00004 0.00252 -0.00383 -0.00121 0.29200 D124 -1.76382 0.00011 0.00363 -0.00519 -0.00155 -1.76536 D125 1.01659 0.00024 0.00397 -0.00269 0.00128 1.01786 D126 2.20750 -0.00002 0.00111 -0.00063 0.00025 2.20775 D127 0.15048 0.00005 0.00221 -0.00198 -0.00009 0.15039 D128 2.93088 0.00017 0.00256 0.00051 0.00273 2.93361 D129 1.74845 0.00000 -0.00244 0.00391 0.00138 1.74983 D130 -0.26751 -0.00011 -0.00340 0.00226 -0.00114 -0.26865 D131 -0.97400 0.00017 -0.00362 0.00229 -0.00146 -0.97546 D132 -0.17594 0.00004 -0.00094 0.00109 0.00034 -0.17560 D133 -2.19190 -0.00007 -0.00190 -0.00057 -0.00218 -2.19408 D134 -2.89839 0.00020 -0.00212 -0.00053 -0.00250 -2.90090 D135 -1.74627 -0.00002 0.00296 -0.00424 -0.00157 -1.74784 D136 0.30510 0.00002 0.00038 -0.00578 -0.00558 0.29952 D137 1.03290 -0.00033 -0.00134 -0.00669 -0.00825 1.02465 D138 0.12850 0.00012 0.00505 0.00172 0.00674 0.13524 D139 2.17987 0.00016 0.00248 0.00018 0.00273 2.18260 D140 2.90766 -0.00019 0.00076 -0.00073 0.00006 2.90773 D141 1.74487 -0.00012 -0.00300 0.00225 -0.00048 1.74439 D142 -1.04324 0.00000 -0.00108 0.00605 0.00521 -1.03803 D143 -0.12501 -0.00017 -0.00489 -0.00271 -0.00744 -0.13245 D144 -2.91312 -0.00005 -0.00297 0.00109 -0.00176 -2.91488 D145 -3.13863 -0.00005 -0.00210 -0.00006 -0.00216 -3.14079 D146 0.00221 -0.00001 -0.00247 0.00157 -0.00091 0.00130 D147 -0.46405 0.00003 -0.00005 0.00248 0.00231 -0.46174 D148 1.47812 0.00011 0.00112 -0.00039 0.00071 1.47883 D149 2.29094 0.00011 0.00142 -0.00027 0.00114 2.29207 D150 -2.30403 -0.00012 -0.00216 0.00231 0.00002 -2.30402 D151 -0.36186 -0.00003 -0.00100 -0.00056 -0.00158 -0.36344 D152 0.45095 -0.00004 -0.00070 -0.00044 -0.00116 0.44980 D153 0.30686 -0.00005 -0.00236 -0.00375 -0.00616 0.30069 D154 1.74958 0.00001 -0.00243 -0.00122 -0.00345 1.74613 D155 0.48722 -0.00013 -0.00176 -0.00325 -0.00476 0.48246 D156 -2.27608 0.00000 -0.00240 -0.00052 -0.00269 -2.27877 D157 2.31827 -0.00009 0.00126 -0.00257 -0.00115 2.31712 D158 -0.44503 0.00003 0.00062 0.00016 0.00092 -0.44411 D159 -0.29804 0.00005 -0.00460 0.00447 -0.00021 -0.29825 D160 -1.75708 0.00002 -0.00253 0.00241 -0.00020 -1.75728 D161 -1.07281 -0.00011 -0.00135 0.00291 0.00134 -1.07147 D162 1.67574 -0.00018 -0.00001 -0.00080 -0.00101 1.67473 D163 -0.02231 -0.00013 -0.00124 -0.00174 -0.00302 -0.02533 D164 2.31694 -0.00003 -0.00087 -0.00183 -0.00300 2.31394 D165 -2.30545 -0.00005 -0.00094 0.00150 0.00080 -2.30465 D166 0.03380 0.00005 -0.00057 0.00141 0.00082 0.03461 D167 -0.50468 -0.00004 0.00089 -0.00003 0.00066 -0.50402 D168 1.48753 0.00010 0.00151 0.00164 0.00309 1.49062 D169 2.29287 0.00001 0.00201 0.00158 0.00346 2.29632 D170 -2.35038 -0.00009 -0.00130 -0.00081 -0.00223 -2.35261 D171 -0.35817 0.00005 -0.00069 0.00086 0.00020 -0.35797 D172 0.44717 -0.00004 -0.00018 0.00080 0.00057 0.44774 D173 0.30614 0.00020 0.00288 -0.00096 0.00197 0.30811 D174 1.74513 0.00016 0.00205 0.00056 0.00269 1.74782 D175 0.54217 -0.00010 -0.00285 0.00112 -0.00154 0.54063 D176 -1.51310 0.00001 -0.00077 -0.00114 -0.00186 -1.51496 D177 -2.31604 -0.00001 -0.00175 -0.00115 -0.00293 -2.31898 D178 2.38276 -0.00011 -0.00025 0.00151 0.00148 2.38424 D179 0.32749 0.00000 0.00182 -0.00075 0.00116 0.32865 D180 -0.47545 -0.00002 0.00084 -0.00076 0.00008 -0.47537 D181 -0.28108 0.00004 0.00193 0.00541 0.00741 -0.27367 D182 -1.72522 0.00006 0.00246 0.00252 0.00478 -1.72044 D183 -0.54704 0.00015 0.00376 0.00252 0.00631 -0.54073 D184 2.31042 0.00001 0.00208 -0.00024 0.00193 2.31235 D185 -2.39518 0.00021 0.00166 0.00244 0.00408 -2.39110 D186 0.46229 0.00007 -0.00002 -0.00032 -0.00031 0.46198 D187 0.29252 -0.00009 0.00341 -0.00479 -0.00129 0.29123 D188 1.73835 -0.00014 0.00196 -0.00255 -0.00069 1.73766 D189 0.54369 -0.00006 -0.00404 -0.00097 -0.00516 0.53853 D190 -1.49875 -0.00004 -0.00069 0.00039 -0.00047 -1.49922 D191 -2.30122 0.00005 -0.00077 0.00049 -0.00047 -2.30169 D192 2.39263 -0.00002 -0.00229 -0.00087 -0.00310 2.38953 D193 0.35019 -0.00001 0.00107 0.00050 0.00159 0.35178 D194 -0.45228 0.00009 0.00098 0.00059 0.00159 -0.45069 D195 -0.30527 -0.00018 -0.00267 0.00048 -0.00226 -0.30753 D196 -1.73883 -0.00020 -0.00278 -0.00191 -0.00465 -1.74348 D197 -0.02592 0.00005 0.00235 0.00228 0.00467 -0.02125 D198 2.34157 0.00014 0.00050 -0.00006 0.00044 2.34201 D199 -2.35941 -0.00013 0.00136 0.00098 0.00235 -2.35705 D200 0.00809 -0.00004 -0.00050 -0.00136 -0.00188 0.00621 D201 1.17275 0.00007 -0.00168 -0.00189 -0.00364 1.16911 D202 -1.69045 0.00012 -0.00024 0.00133 0.00099 -1.68946 Item Value Threshold Converged? Maximum Force 0.001969 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.061647 0.001800 NO RMS Displacement 0.011267 0.001200 NO Predicted change in Energy=-6.469825D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.142706 -0.900689 1.947028 2 6 0 0.282538 0.895551 -3.399689 3 52 0 0.687004 0.388450 6.180994 4 6 0 1.143163 0.494202 -4.448860 5 48 0 3.565946 0.488561 6.267723 6 6 0 1.941066 -0.665434 -4.306477 7 48 0 -0.771755 2.873830 6.073836 8 6 0 1.876842 -1.415199 -3.126311 9 48 0 -0.614394 -1.853234 7.446059 10 6 0 1.015787 -1.015737 -2.067988 11 52 0 3.163121 -0.804758 1.738298 12 6 0 0.220284 0.150792 -2.216692 13 52 0 -1.349605 1.602994 1.443132 14 16 0 0.942753 -2.043686 -0.586221 15 52 0 -1.221963 -3.353221 2.837160 16 6 0 1.178179 1.318396 -5.683901 17 52 0 5.071437 2.663283 5.125407 18 8 0 0.510526 2.348307 -5.885001 19 52 0 5.218029 -1.861936 6.377817 20 8 0 2.056798 0.821781 -6.638929 21 48 0 4.133545 -2.636457 3.728059 22 1 0 -0.324634 1.786736 -3.528297 23 48 0 4.015175 1.840095 2.484361 24 1 0 2.597379 -0.963719 -5.116681 25 1 0 2.482382 -2.308727 -3.008216 26 52 0 -3.638551 3.002304 5.969105 27 52 0 0.305708 5.234388 4.842157 28 1 0 -0.441815 0.462425 -1.414469 29 52 0 0.624366 -4.437824 7.647019 30 52 0 -3.464935 -2.191880 7.474636 31 1 0 2.053026 1.392935 -7.439948 32 48 0 0.407245 3.703574 2.293246 33 48 0 -3.469314 1.569967 3.382883 34 48 0 -3.324101 -2.357542 4.513225 35 48 0 0.635614 -4.528764 4.680144 36 48 0 3.059313 4.580579 4.359266 37 48 0 3.337556 -4.007487 6.797513 38 52 0 3.077321 4.320834 1.373208 39 52 0 3.354070 -5.371585 4.145233 40 48 0 -4.491334 0.287348 6.429471 41 52 0 -5.421477 -0.528454 3.725700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.642111 0.000000 3 Te 4.459216 9.602616 0.000000 4 C 6.622236 1.415102 10.640163 0.000000 5 Cd 5.684803 10.217889 2.881987 10.987040 0.000000 6 C 6.511203 2.451459 10.614631 1.414806 10.760374 7 Cd 5.666902 9.735133 2.883847 10.957038 4.954064 8 C 5.386159 2.820657 9.554831 2.435823 9.732689 9 Cd 5.632041 11.224551 2.884297 12.251063 4.934341 10 C 4.110457 2.442151 8.374099 2.822179 8.845919 11 Te 3.029137 6.130882 5.224217 6.636901 4.727645 12 C 4.295136 1.399294 8.414003 2.439715 9.126491 13 Te 2.957927 5.159194 5.298135 6.492987 6.977197 14 S 2.892035 4.121966 7.195546 4.626124 7.763373 15 Te 2.944414 7.695055 5.368937 8.572197 7.032221 16 C 8.014213 2.489697 11.911414 1.485209 12.216029 17 Te 6.862679 9.936583 5.050977 10.573686 2.881111 18 O 8.487164 2.887777 12.225401 2.429081 12.668186 19 Te 6.805497 11.294354 5.062920 11.805628 2.875123 20 O 8.963778 3.694065 12.900176 2.395504 12.998855 21 Cd 4.702314 8.837993 5.200538 9.252320 4.066669 22 H 6.117176 1.086006 9.861488 2.161599 10.619975 23 Cd 4.774582 7.031841 5.181610 7.624267 4.042558 24 H 7.478327 3.429786 11.537563 2.164778 11.517460 25 H 5.657835 3.906400 9.743702 3.424233 9.748947 26 Te 6.760796 10.372447 5.058415 11.734111 7.636285 27 Te 6.785832 9.314186 5.041923 10.463923 5.931633 28 H 3.674154 2.157171 7.679243 3.423550 8.664808 29 Te 6.725565 12.271573 5.044410 13.073038 5.901239 30 Te 6.725824 11.909103 5.056700 13.062135 7.620676 31 H 9.850145 4.439112 13.726073 3.253026 13.820530 32 Cd 4.624833 6.349020 5.116923 7.503175 6.009174 33 Cd 4.605704 7.780393 5.147853 9.152508 7.680276 34 Cd 4.552642 9.284648 5.139153 10.411910 7.658415 35 Cd 4.569006 9.738150 5.141419 10.431995 6.023355 36 Cd 6.661065 9.027253 5.149805 9.897131 4.543512 37 Cd 6.586840 11.719891 5.170085 12.311030 4.532911 38 Te 6.017103 6.505684 6.655228 7.230530 6.235490 39 Te 5.927383 10.277993 6.666001 10.637387 6.236278 40 Cd 6.555765 10.944047 5.185282 12.252691 8.061415 41 Te 5.853406 9.237681 6.647008 10.533933 9.395210 6 7 8 9 10 6 C 0.000000 7 Cd 11.297641 0.000000 8 C 1.399667 10.490641 0.000000 9 Cd 12.085667 4.924722 10.870746 0.000000 10 C 2.447384 9.198551 1.421631 9.688961 0.000000 11 Te 6.168641 6.914633 5.068685 6.924410 4.375313 12 C 2.827457 8.782479 2.454367 9.903614 1.419763 13 Te 7.002306 4.836565 6.356041 6.965714 4.978031 14 S 4.091029 8.454458 2.778412 8.184039 1.804895 15 Te 8.261991 7.032420 6.994391 4.884778 5.876379 16 C 2.532760 12.019401 3.808141 13.626019 4.306898 17 Te 10.480459 5.923406 9.743218 7.623189 9.040376 18 O 3.690639 12.038863 4.862219 14.022680 5.112893 19 Te 11.239406 7.641819 10.084223 5.929449 9.471352 20 O 2.768670 13.184310 4.168328 14.583479 5.035244 21 Cd 8.558369 7.741312 7.318918 6.081109 6.778002 22 H 3.428133 9.673813 3.906467 11.565890 3.432650 23 Cd 7.529614 6.071873 6.830011 7.726061 6.154347 24 H 1.084505 12.300631 2.164389 12.997274 3.434919 25 H 2.163081 10.951346 1.085825 10.912807 2.169505 26 Te 12.254469 2.871583 11.517833 5.907891 10.119406 27 Te 11.008170 2.872316 10.496759 7.606660 9.344430 28 H 3.913298 7.873910 3.439774 9.159750 2.176386 29 Te 12.603599 7.608176 11.259200 2.873154 10.307533 30 Te 13.051801 5.905664 11.896129 2.870729 10.607632 31 H 3.750741 13.885057 5.150158 15.467577 5.977920 32 Cd 8.062083 4.046157 7.598233 7.646786 6.454655 33 Cd 9.664134 4.027172 8.936566 6.031441 7.517579 34 Cd 10.410205 6.026378 9.289797 4.024718 7.996714 35 Cd 9.868581 7.662993 8.495627 4.046142 7.617294 36 Cd 10.191479 4.530986 9.663408 8.026105 8.763809 37 Cd 11.679816 8.047525 10.360305 4.547452 9.640450 38 Te 7.642825 6.245407 7.388430 9.414211 6.676132 39 Te 9.776290 9.419597 8.408955 6.246835 7.940093 40 Cd 12.551659 4.544406 11.608846 4.543810 10.209467 41 Te 10.896865 6.221671 10.049966 6.221267 8.674251 11 12 13 14 15 11 Te 0.000000 12 C 5.021485 0.000000 13 Te 5.123386 4.238839 0.000000 14 S 3.445049 2.827743 4.761454 0.000000 15 Te 5.189520 6.316614 5.150114 4.256807 0.000000 16 C 7.970998 3.781850 7.567383 6.111085 10.009653 17 Te 5.209749 9.151651 7.477509 8.474920 9.002292 18 O 8.665608 4.286001 7.597178 6.895904 10.563382 19 Te 5.183185 10.143674 8.915754 8.173668 7.498912 20 O 8.605087 4.835203 8.805316 6.788761 10.861730 21 Cd 2.873325 7.643457 7.297861 5.398661 5.476214 22 H 6.827686 2.166461 5.079314 4.993417 8.230638 23 Cd 2.877126 6.273344 5.470031 5.826835 7.383943 24 H 6.880121 3.911860 8.074518 4.942589 9.141153 25 H 5.025408 3.434069 7.056925 2.882146 6.998683 26 Te 8.868832 9.488362 5.261347 9.456355 7.486099 27 Te 7.366820 8.699287 5.242180 9.101839 8.949907 28 H 4.953913 1.085842 3.207937 2.980539 5.765773 29 Te 7.386300 10.886298 8.881230 8.580181 5.264983 30 Te 8.874729 10.629713 7.433352 9.188421 5.280703 31 H 9.502756 5.673118 9.514785 7.747041 11.784333 32 Cd 5.312991 5.744280 2.867343 6.450511 7.262818 33 Cd 7.234167 6.854374 2.873481 6.948281 5.439318 34 Cd 7.224639 8.009132 5.386089 6.656493 2.866977 35 Cd 5.376893 8.344885 7.212337 5.831342 2.868638 36 Cd 5.990168 8.421777 6.066994 8.533379 9.142829 37 Cd 5.990289 10.405026 9.061808 8.006942 6.074674 38 Te 5.139294 6.199943 5.195115 6.993058 8.917293 39 Te 5.165821 8.988401 8.835760 6.267058 5.169615 40 Cd 9.043809 9.847545 6.038622 9.175126 6.070192 41 Te 8.815975 8.222096 5.131600 7.835305 5.138553 16 17 18 19 20 16 C 0.000000 17 Te 11.567511 0.000000 18 O 1.243751 11.921837 0.000000 19 Te 13.111824 4.697619 13.793601 0.000000 20 O 1.389489 12.283272 2.299923 13.661310 0.000000 21 Cd 10.628266 5.560527 11.418628 2.966008 11.124151 22 H 2.669160 10.235844 2.562598 11.923297 4.034649 23 Cd 8.662633 2.961157 9.087743 5.505533 9.386513 24 H 2.746619 11.143449 3.989334 11.823624 2.407795 25 H 4.692148 9.878255 5.818253 9.786777 4.812825 26 Te 12.721202 8.757319 12.576263 10.112709 14.005506 27 Te 11.264727 5.422452 11.110505 8.766240 12.423878 28 H 4.645978 8.832310 4.944610 9.907382 5.802344 29 Te 14.531145 8.749895 15.138695 5.417362 15.290638 30 Te 14.388455 10.097580 14.659383 8.758181 15.452004 31 H 1.963318 12.985097 2.389540 14.544485 0.983800 32 Cd 8.361715 5.555000 8.290425 8.414408 9.529402 33 Cd 10.191616 8.784996 10.116255 9.809053 11.468846 34 Cd 11.737309 9.801454 12.040453 8.757301 12.784081 35 Cd 11.912056 8.461697 12.606826 5.567099 12.600378 36 Cd 10.725936 2.882992 10.790013 7.088061 11.665929 37 Cd 13.740947 7.092351 14.464936 2.883698 14.335276 38 Te 7.900896 4.561027 7.947383 8.237438 8.802226 39 Te 12.087274 8.274611 12.972589 4.558115 12.503553 40 Cd 13.414179 9.939428 13.450367 9.944537 14.626918 41 Te 11.640742 11.056563 11.654612 11.045858 12.851975 21 22 23 24 25 21 Cd 0.000000 22 H 9.596598 0.000000 23 Cd 4.647614 7.415446 0.000000 24 H 9.131664 4.315800 8.224801 0.000000 25 H 6.943425 4.992258 7.051992 2.503576 0.000000 26 Te 9.860192 10.132141 8.489622 13.323318 12.094014 27 Te 8.822911 9.074587 5.553428 11.951851 11.102471 28 H 7.548681 2.497158 6.079771 4.997696 4.332464 29 Te 5.560351 12.827059 8.806979 13.374387 11.023580 30 Te 8.483595 12.114265 9.854527 14.028588 12.052984 31 H 12.053586 4.594493 10.126297 3.353760 5.790241 32 Cd 7.492663 6.172541 4.065247 9.027033 8.280064 33 Cd 8.695782 7.596078 7.543069 10.745553 9.555789 34 Cd 7.504050 9.530893 8.694908 11.390424 9.502090 35 Cd 4.089354 10.401256 7.536927 10.608291 8.212795 36 Cd 7.323798 9.026090 3.455314 10.988458 10.103227 37 Cd 3.454688 12.393829 7.297716 12.319107 9.988465 38 Te 7.420568 6.482260 2.875464 8.383049 7.968809 39 Te 2.874463 11.120138 7.429931 10.285179 7.830247 40 Cd 9.499200 10.898013 9.504504 13.606199 12.018413 41 Te 9.784790 9.162881 9.808228 11.944840 10.534988 26 27 28 29 30 26 Te 0.000000 27 Te 4.670052 0.000000 28 H 8.437255 7.904163 0.000000 29 Te 8.737469 10.075737 10.356628 0.000000 30 Te 5.410759 8.734824 9.757088 4.668658 0.000000 31 H 14.655607 12.986916 6.587601 16.237469 16.301645 32 Cd 5.511096 2.975004 4.997309 9.746404 8.751969 33 Cd 2.961212 5.459694 5.779878 8.428204 5.558233 34 Cd 5.562951 8.421468 7.169194 5.453314 2.969382 35 Cd 8.754822 9.770068 7.950920 2.968290 5.484954 36 Cd 7.067101 2.871061 7.909053 9.903024 9.906440 37 Cd 9.924187 9.921077 10.084662 2.875456 7.073104 38 Te 8.244011 4.533213 5.919695 11.049514 11.065440 39 Te 11.060980 11.057345 8.908125 4.537146 8.227653 40 Cd 2.882735 7.071378 8.829306 7.069658 2.879659 41 Te 4.547301 8.201065 7.224971 8.198301 4.544179 31 32 33 34 35 31 H 0.000000 32 Cd 10.138181 0.000000 33 Cd 12.151595 4.557115 0.000000 34 Cd 13.632972 7.455762 4.089510 0.000000 35 Cd 13.563636 8.574429 7.465109 4.519006 0.000000 36 Cd 12.263570 3.474341 7.255349 9.429168 9.431724 37 Cd 15.281357 9.398702 9.439342 7.233115 3.472099 38 Te 9.343099 2.890810 7.380006 9.769269 9.757722 39 Te 13.478422 9.719678 9.763447 7.336064 2.895942 40 Cd 15.375687 7.264643 3.459961 3.468411 7.248495 41 Te 13.573195 7.344112 2.886491 2.892187 7.321325 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.931816 0.000000 38 Te 2.997388 9.942420 0.000000 39 Te 9.958828 2.982554 10.084824 0.000000 40 Cd 8.929157 8.937146 9.955869 9.939398 0.000000 41 Te 9.921059 9.912636 10.063765 10.032055 2.973395 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.554445 0.003881 2.285002 2 6 0 -5.016387 0.899177 5.620107 3 52 0 0.821509 0.047263 -1.956399 4 6 0 -5.706283 -0.019973 6.445772 5 48 0 -0.371359 -2.417559 -2.855046 6 6 0 -5.139384 -1.285880 6.724666 7 48 0 -0.379251 2.535956 -2.781721 8 6 0 -3.894630 -1.626868 6.183018 9 48 0 3.660937 0.054941 -1.449678 10 6 0 -3.197847 -0.708503 5.351072 11 52 0 -1.976321 -2.578637 1.588914 12 6 0 -3.774258 0.558841 5.073015 13 52 0 -1.988220 2.541194 1.779369 14 16 0 -1.577737 -1.185530 4.714413 15 52 0 2.236687 -0.026338 3.222148 16 6 0 -7.023365 0.384269 7.000507 17 52 0 -3.174968 -2.639188 -3.480708 18 8 0 -7.587582 1.474764 6.802017 19 52 0 0.658257 -5.009124 -2.155034 20 8 0 -7.598679 -0.599558 7.795350 21 48 0 0.078035 -4.371637 0.682951 22 1 0 -5.465820 1.867284 5.419640 23 48 0 -3.727638 -2.050307 -0.631809 24 1 0 -5.676884 -1.982760 7.358387 25 1 0 -3.449098 -2.594419 6.393641 26 52 0 0.638701 5.102249 -1.991845 27 52 0 -3.190524 2.780783 -3.317445 28 1 0 -3.248408 1.267494 4.440286 29 52 0 5.075898 -2.292734 -0.588676 30 52 0 5.076494 2.375511 -0.526511 31 1 0 -8.467620 -0.296406 8.143058 32 48 0 -3.667808 2.011792 -0.483455 33 48 0 0.043156 4.323256 0.802305 34 48 0 3.388304 2.249525 1.913033 35 48 0 3.385251 -2.269053 1.850975 36 48 0 -4.142599 0.072193 -3.326618 37 48 0 3.168373 -4.427171 -0.860291 38 52 0 -5.729641 0.008070 -0.784666 39 52 0 2.548597 -5.037890 1.992519 40 48 0 3.150570 4.508659 -0.707973 41 52 0 2.504326 4.992774 2.153684 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0102313 0.0097957 0.0079378 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3908.4241061957 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15869 LenP2D= 42249. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7612 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. SCF Done: E(UB3LYP) = -1160.85009634 A.U. after 13 cycles Convg = 0.9975D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7609 S= 0.5055 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7609, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15869 LenP2D= 42249. 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 0.000009401 0.001314487 -0.000250629 2 6 0.000120194 0.000048496 -0.000294072 3 52 -0.000117271 -0.000024932 0.000859736 4 6 -0.000200226 -0.000113628 0.000449783 5 48 -0.000032789 0.000074254 -0.000325329 6 6 0.000050347 0.000194932 -0.000023039 7 48 0.000043135 -0.000121428 -0.000134894 8 6 -0.000090989 -0.000264357 0.000123976 9 48 0.000063849 -0.000007828 -0.000164343 10 6 0.000222071 0.000050502 -0.000296258 11 52 0.000126236 -0.000492570 0.000231561 12 6 -0.000228227 0.000178791 0.000044768 13 52 0.000025255 -0.000336987 -0.000378500 14 16 0.000057981 -0.000543206 -0.000106111 15 52 0.000188505 -0.000240493 -0.000015350 16 6 -0.000109861 -0.000022071 0.000076216 17 52 -0.000169336 -0.000126327 -0.000150550 18 8 -0.000019632 0.000006895 -0.000008757 19 52 -0.000117069 -0.000137796 -0.000025416 20 8 0.000125396 0.000040178 -0.000207399 21 48 0.000280828 0.000146084 0.000071087 22 1 0.000152262 -0.000031104 0.000013093 23 48 0.000213201 0.000201851 0.000107082 24 1 -0.000101255 0.000013539 -0.000015382 25 1 0.000009405 0.000131753 0.000008892 26 52 -0.000110570 -0.000079545 0.000120201 27 52 0.000184424 -0.000005218 -0.000118700 28 1 0.000013309 -0.000014209 -0.000068138 29 52 0.000254049 -0.000041596 0.000017096 30 52 -0.000065817 0.000135178 -0.000181853 31 1 0.000001379 -0.000051362 0.000081246 32 48 -0.000419439 0.000503038 0.000496961 33 48 0.000210891 0.000116076 -0.000140851 34 48 -0.000023360 -0.000299501 0.000291442 35 48 -0.000494031 -0.000025874 0.000068144 36 48 -0.000044806 -0.000070358 -0.000290124 37 48 -0.000119015 0.000125160 0.000235634 38 52 -0.000085645 -0.000241353 0.000123206 39 52 0.000008441 -0.000034811 -0.000257831 40 48 0.000263381 0.000075719 0.000312793 41 52 -0.000074599 -0.000030379 -0.000279394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001314487 RMS 0.000235614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000394386 RMS 0.000105608 Search for a local minimum. Step number 39 out of a maximum of 100 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= -1.00D-04 DEPred=-6.47D-05 R= 1.55D+00 SS= 1.41D+00 RLast= 1.09D-01 DXNew= 2.0642D+00 3.2562D-01 Trust test= 1.55D+00 RLast= 1.09D-01 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 1 -1 1 0 1 0 -1 0 1 -1 1 -1 1 0 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00071 0.00229 0.00384 0.00413 0.00658 Eigenvalues --- 0.00948 0.01056 0.01283 0.01315 0.01366 Eigenvalues --- 0.01439 0.01515 0.01635 0.01727 0.01803 Eigenvalues --- 0.02001 0.02079 0.02191 0.02236 0.02282 Eigenvalues --- 0.02448 0.02519 0.02587 0.02635 0.02744 Eigenvalues --- 0.02842 0.02878 0.02910 0.03197 0.03253 Eigenvalues --- 0.03491 0.03624 0.03758 0.04426 0.04824 Eigenvalues --- 0.05122 0.05341 0.05612 0.05709 0.05804 Eigenvalues --- 0.06209 0.06355 0.06409 0.06607 0.06714 Eigenvalues --- 0.06731 0.06758 0.06866 0.06894 0.06965 Eigenvalues --- 0.07045 0.07170 0.07274 0.07418 0.07488 Eigenvalues --- 0.07548 0.07618 0.07669 0.07769 0.07813 Eigenvalues --- 0.07902 0.08111 0.08181 0.08223 0.08294 Eigenvalues --- 0.08487 0.08508 0.08632 0.08871 0.09246 Eigenvalues --- 0.09367 0.09696 0.09805 0.09943 0.10522 Eigenvalues --- 0.10890 0.11399 0.12074 0.12178 0.12540 Eigenvalues --- 0.12865 0.14549 0.14850 0.15179 0.15440 Eigenvalues --- 0.15787 0.15993 0.16014 0.16086 0.16206 Eigenvalues --- 0.16596 0.17770 0.20957 0.21793 0.21965 Eigenvalues --- 0.23268 0.24125 0.24738 0.25096 0.25436 Eigenvalues --- 0.25669 0.27410 0.27560 0.28162 0.28684 Eigenvalues --- 0.28881 0.33194 0.36343 0.37009 0.37199 Eigenvalues --- 0.37243 0.37579 0.41722 0.44543 0.54909 Eigenvalues --- 0.61485 0.84533 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-1.74394704D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35972 -0.13260 -1.30041 0.78408 0.28921 Iteration 1 RMS(Cart)= 0.01254130 RMS(Int)= 0.00047902 Iteration 2 RMS(Cart)= 0.00010124 RMS(Int)= 0.00047581 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00047581 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 8.42670 0.00031 -0.06356 0.07428 0.01114 8.43783 R2 5.72424 0.00003 -0.00264 0.00380 0.00029 5.72453 R3 5.58967 -0.00018 -0.00374 -0.00181 -0.00670 5.58297 R4 5.46515 0.00034 0.01139 -0.01227 -0.00088 5.46427 R5 5.56414 0.00037 0.00104 0.00348 0.00428 5.56841 R6 2.67416 -0.00039 -0.00223 -0.00053 -0.00276 2.67139 R7 2.64428 -0.00003 -0.00033 -0.00011 -0.00044 2.64384 R8 2.05225 -0.00011 0.00037 -0.00005 0.00032 2.05258 R9 5.44617 -0.00006 0.00760 -0.00321 0.00430 5.45047 R10 5.44968 -0.00004 0.00810 -0.00371 0.00413 5.45381 R11 5.45053 -0.00004 0.00791 -0.00380 0.00317 5.45371 R12 2.67360 -0.00014 -0.00114 0.00016 -0.00098 2.67262 R13 2.80664 0.00004 -0.00005 -0.00060 -0.00065 2.80599 R14 5.44451 -0.00007 0.00005 0.00020 0.00046 5.44497 R15 5.43320 0.00007 0.00106 0.00033 0.00144 5.43464 R16 2.64499 0.00002 0.00049 -0.00029 0.00020 2.64519 R17 2.04942 -0.00005 0.00017 0.00014 0.00031 2.04973 R18 5.42651 0.00000 -0.00044 -0.00017 -0.00072 5.42579 R19 5.42789 0.00010 0.00171 0.00062 0.00253 5.43042 R20 2.68649 -0.00015 -0.00111 -0.00075 -0.00187 2.68463 R21 2.05191 -0.00010 0.00013 -0.00011 0.00002 2.05193 R22 5.42948 0.00006 0.00008 -0.00007 -0.00022 5.42925 R23 5.42489 -0.00002 -0.00118 -0.00030 -0.00158 5.42332 R24 2.68296 0.00025 -0.00062 0.00043 -0.00018 2.68278 R25 3.41076 0.00019 0.00193 0.00102 0.00295 3.41370 R26 5.42980 -0.00011 0.00062 -0.00097 -0.00037 5.42943 R27 5.43698 0.00004 0.00089 0.00019 0.00111 5.43809 R28 2.05194 -0.00006 0.00015 -0.00003 0.00013 2.05207 R29 5.41849 0.00002 -0.00068 -0.00019 -0.00108 5.41742 R30 5.43009 -0.00008 -0.00091 -0.00070 -0.00129 5.42880 R31 5.41780 0.00001 -0.00128 -0.00036 -0.00169 5.41611 R32 5.42094 -0.00018 -0.00129 -0.00148 -0.00281 5.41813 R33 2.35035 0.00002 -0.00053 0.00006 -0.00047 2.34988 R34 2.62575 0.00017 0.00138 -0.00053 0.00085 2.62660 R35 5.59578 -0.00035 -0.01118 -0.00422 -0.01532 5.58046 R36 5.44806 0.00001 0.00064 0.00033 0.00099 5.44906 R37 5.60494 -0.00007 -0.00753 -0.00176 -0.00949 5.59546 R38 5.44940 -0.00005 -0.00082 -0.00054 -0.00106 5.44834 R39 1.85911 -0.00010 0.00097 -0.00004 0.00093 1.86004 R40 5.43195 0.00000 0.00389 0.00029 0.00428 5.43623 R41 7.68220 0.00031 0.01455 0.00770 0.02289 7.70510 R42 5.43384 -0.00016 0.00355 -0.00084 0.00278 5.43662 R43 5.59588 0.00028 -0.00254 0.00109 -0.00145 5.59443 R44 5.44758 -0.00018 -0.00136 -0.00134 -0.00251 5.44507 R45 5.62194 -0.00032 -0.00722 -0.00098 -0.00822 5.61373 R46 5.42552 -0.00004 -0.00017 -0.00096 -0.00109 5.42443 R47 5.60925 0.00010 -0.00353 -0.00002 -0.00372 5.60554 R48 5.43382 -0.00016 -0.00258 -0.00230 -0.00459 5.42923 R49 5.61132 0.00004 -0.00745 -0.00132 -0.00877 5.60255 R50 5.44177 -0.00021 -0.00089 -0.00169 -0.00236 5.43941 R51 5.46284 -0.00012 0.00095 -0.00037 0.00053 5.46337 R52 7.72805 0.00020 0.00241 0.00190 0.00506 7.73311 R53 5.45468 0.00000 0.00154 -0.00005 0.00143 5.45611 R54 5.46544 0.00003 0.00399 0.00009 0.00404 5.46948 R55 5.47254 0.00013 0.00399 0.00221 0.00636 5.47889 A1 1.50531 0.00000 0.00866 -0.00566 0.00281 1.50812 A2 1.54943 0.00009 0.00755 -0.00265 0.00528 1.55471 A3 2.71938 0.00000 0.00506 -0.00529 -0.00008 2.71929 A4 1.58113 -0.00007 0.00234 -0.00461 -0.00239 1.57874 A5 2.05388 0.00016 0.00420 0.00106 0.00751 2.06139 A6 1.24118 0.00000 0.00035 0.00090 0.00162 1.24280 A7 2.10523 -0.00017 -0.00528 -0.00243 -0.00601 2.09922 A8 1.90168 -0.00003 -0.00451 0.00720 0.00507 1.90675 A9 2.12081 0.00002 -0.00308 0.00025 -0.00104 2.11977 A10 1.63466 -0.00001 -0.01387 0.00370 -0.01180 1.62286 A11 2.09776 -0.00004 0.00038 -0.00018 0.00020 2.09796 A12 2.07711 -0.00002 -0.00068 0.00015 -0.00054 2.07658 A13 2.10831 0.00007 0.00032 0.00002 0.00033 2.10864 A14 1.73204 -0.00009 -0.00151 -0.00801 -0.00955 1.72250 A15 1.72352 -0.00008 0.00220 -0.00747 -0.00566 1.71786 A16 1.70791 0.00004 0.00377 -0.00671 -0.00297 1.70494 A17 2.06745 -0.00003 -0.00343 0.00331 0.00062 2.06806 A18 2.05389 -0.00001 -0.00142 0.00407 0.00401 2.05791 A19 2.04640 0.00011 -0.00110 0.00378 0.00437 2.05077 A20 2.09537 0.00017 -0.00025 0.00030 0.00005 2.09541 A21 2.06403 -0.00009 0.00010 -0.00020 -0.00010 2.06393 A22 2.12379 -0.00008 0.00015 -0.00010 0.00006 2.12385 A23 2.13681 -0.00003 0.00014 0.00124 0.00148 2.13829 A24 2.14929 0.00002 -0.00134 0.00058 -0.00133 2.14796 A25 1.90923 0.00004 0.00288 0.00123 0.00458 1.91381 A26 2.09213 0.00002 0.00065 -0.00002 0.00062 2.09275 A27 2.08467 -0.00006 -0.00038 0.00014 -0.00024 2.08443 A28 2.10639 0.00004 -0.00026 -0.00012 -0.00039 2.10599 A29 2.14708 -0.00006 -0.00231 0.00056 -0.00201 2.14506 A30 2.13467 0.00009 -0.00046 0.00093 0.00034 2.13501 A31 1.89873 -0.00002 0.00198 -0.00006 0.00239 1.90111 A32 2.10014 -0.00012 -0.00086 -0.00026 -0.00112 2.09902 A33 2.10241 0.00005 0.00032 -0.00018 0.00014 2.10255 A34 2.08063 0.00008 0.00054 0.00044 0.00098 2.08162 A35 2.13564 0.00008 0.00026 0.00123 0.00107 2.13671 A36 2.14609 -0.00005 -0.00193 0.00080 -0.00173 2.14435 A37 1.89790 -0.00001 0.00245 -0.00004 0.00341 1.90132 A38 2.08549 0.00004 0.00021 0.00045 0.00065 2.08614 A39 2.06649 -0.00003 0.00083 -0.00080 0.00002 2.06651 A40 2.13089 -0.00001 -0.00089 0.00034 -0.00056 2.13033 A41 1.84300 0.00015 -0.00080 0.00488 0.00440 1.84740 A42 1.88235 -0.00017 -0.00782 0.00302 -0.00523 1.87712 A43 1.88224 0.00004 0.00176 0.00141 0.00393 1.88617 A44 2.09547 -0.00007 -0.00012 -0.00029 -0.00040 2.09507 A45 2.09322 0.00001 0.00028 -0.00035 -0.00007 2.09315 A46 2.09448 0.00006 -0.00016 0.00063 0.00047 2.09495 A47 1.83429 0.00000 -0.00278 0.00137 -0.00152 1.83278 A48 1.82084 -0.00005 -0.00271 0.00141 -0.00177 1.81907 A49 1.83409 -0.00015 -0.00099 -0.00202 -0.00244 1.83165 A50 2.10044 -0.00031 0.00145 -0.00450 -0.00305 2.09739 A51 1.80009 0.00000 0.00110 0.00188 0.00283 1.80293 A52 1.80846 0.00012 0.00232 0.00357 0.00603 1.81450 A53 1.81473 -0.00011 0.00182 -0.00134 0.00100 1.81574 A54 2.19115 -0.00004 0.00092 -0.00027 0.00065 2.19179 A55 1.96939 0.00007 0.00025 -0.00029 -0.00004 1.96935 A56 2.12265 -0.00004 -0.00117 0.00056 -0.00061 2.12204 A57 1.52818 0.00005 -0.00049 0.00210 0.00204 1.53022 A58 1.81590 0.00011 0.00150 0.00025 0.00196 1.81785 A59 1.26496 -0.00001 0.00051 -0.00060 -0.00002 1.26494 A60 1.53997 -0.00001 -0.00262 0.00133 -0.00131 1.53866 A61 1.81227 -0.00006 0.00227 0.00081 0.00299 1.81525 A62 1.26327 0.00009 0.00021 -0.00002 0.00044 1.26372 A63 1.92805 -0.00001 0.00008 -0.00082 -0.00073 1.92732 A64 2.18423 0.00001 0.00078 -0.00071 -0.00006 2.18417 A65 2.23382 -0.00021 -0.00207 -0.00151 -0.00346 2.23035 A66 1.79053 0.00015 0.00075 0.00083 0.00159 1.79211 A67 2.20491 -0.00004 -0.00210 -0.00151 -0.00427 2.20064 A68 1.71769 0.00012 0.00287 -0.00138 0.00200 1.71969 A69 2.20966 0.00002 0.00017 -0.00161 -0.00108 2.20858 A70 1.80398 -0.00004 -0.00198 -0.00038 -0.00244 1.80154 A71 1.79380 0.00003 0.00151 0.00161 0.00343 1.79723 A72 1.52394 0.00000 -0.00073 0.00147 0.00075 1.52468 A73 1.82076 -0.00006 0.00114 0.00043 0.00151 1.82227 A74 1.26698 0.00009 0.00017 0.00024 0.00068 1.26765 A75 1.52810 -0.00005 -0.00089 0.00240 0.00188 1.52998 A76 1.81805 -0.00003 0.00205 0.00062 0.00298 1.82103 A77 1.27237 -0.00001 -0.00105 -0.00043 -0.00150 1.27087 A78 1.53007 -0.00009 -0.00223 0.00135 -0.00109 1.52898 A79 1.82505 -0.00011 0.00076 0.00028 0.00106 1.82611 A80 1.27209 0.00010 0.00020 0.00054 0.00074 1.27283 A81 1.52033 0.00001 -0.00023 0.00215 0.00193 1.52226 A82 1.82219 -0.00007 0.00103 0.00021 0.00152 1.82370 A83 1.26921 0.00006 0.00123 0.00072 0.00174 1.27095 A84 1.79457 -0.00012 -0.00441 0.00081 -0.00333 1.79124 A85 2.22694 0.00022 0.00263 0.00149 0.00380 2.23074 A86 2.24977 -0.00025 -0.00707 -0.00175 -0.00860 2.24117 A87 1.79864 -0.00003 -0.00098 -0.00105 -0.00194 1.79671 A88 1.76637 0.00001 0.00261 0.00035 0.00342 1.76979 A89 2.24742 0.00003 -0.00026 0.00209 0.00178 2.24920 A90 1.74308 0.00007 0.00098 0.00042 0.00191 1.74499 A91 2.19867 -0.00025 0.00062 -0.00189 -0.00105 2.19763 A92 1.79791 -0.00007 0.00014 -0.00014 -0.00030 1.79761 A93 1.78162 0.00025 0.00020 0.00050 0.00059 1.78221 A94 2.26165 0.00003 -0.00248 0.00058 -0.00204 2.25961 A95 1.77010 -0.00007 -0.00335 -0.00032 -0.00365 1.76645 A96 2.20455 -0.00035 -0.00040 -0.00140 -0.00179 2.20276 A97 1.79301 0.00002 -0.00051 -0.00042 -0.00056 1.79246 A98 1.77408 0.00032 0.00061 0.00068 0.00165 1.77573 A99 2.24868 0.00016 -0.00055 0.00166 0.00126 2.24994 A100 2.22491 -0.00025 -0.00152 -0.00128 -0.00283 2.22208 A101 1.76919 0.00007 -0.00033 -0.00063 -0.00086 1.76833 A102 2.45929 -0.00010 -0.00341 -0.00032 -0.00341 2.45589 A103 2.44909 0.00015 -0.00152 0.00022 -0.00072 2.44837 A104 1.57523 0.00013 0.00084 0.00162 0.00288 1.57811 A105 2.43929 0.00021 0.00012 0.00086 0.00140 2.44069 D1 -0.02571 0.00014 0.00492 0.00173 0.00672 -0.01899 D2 2.08431 0.00006 0.00232 0.00089 0.00324 2.08755 D3 -2.11725 0.00016 0.00448 0.00129 0.00568 -2.11157 D4 -2.08242 -0.00001 -0.00068 0.00010 -0.00022 -2.08264 D5 0.02759 -0.00009 -0.00328 -0.00074 -0.00370 0.02389 D6 2.10922 0.00001 -0.00112 -0.00034 -0.00126 2.10795 D7 0.32951 0.00016 0.03328 0.00324 0.03535 0.36487 D8 2.43953 0.00008 0.03069 0.00240 0.03188 2.47141 D9 -1.76203 0.00018 0.03284 0.00280 0.03431 -1.72772 D10 2.08004 -0.00003 0.00104 -0.00024 0.00079 2.08082 D11 -2.09313 -0.00011 -0.00156 -0.00108 -0.00269 -2.09582 D12 -0.01151 -0.00001 0.00060 -0.00068 -0.00026 -0.01176 D13 1.02751 -0.00008 -0.00462 0.00130 -0.00345 1.02406 D14 -0.98129 -0.00012 -0.00389 -0.00408 -0.00768 -0.98896 D15 2.53969 0.00000 0.00907 -0.00480 0.00335 2.54304 D16 0.53090 -0.00004 0.00980 -0.01018 -0.00088 0.53001 D17 -1.96288 -0.00007 0.00259 0.00367 0.00820 -1.95468 D18 2.31151 -0.00011 0.00332 -0.00171 0.00397 2.31548 D19 -0.51650 -0.00001 -0.01214 0.00984 -0.00280 -0.51930 D20 -2.52530 -0.00005 -0.01141 0.00446 -0.00703 -2.53232 D21 0.94868 -0.00010 0.00025 0.00016 0.00035 0.94903 D22 -0.97661 0.00008 0.00296 0.00133 0.00427 -0.97234 D23 -0.53689 -0.00013 -0.01418 0.00803 -0.00517 -0.54206 D24 -2.46218 0.00005 -0.01147 0.00920 -0.00125 -2.46343 D25 -1.89991 -0.00015 -0.01261 0.00340 -0.01126 -1.91116 D26 2.45799 0.00003 -0.00990 0.00457 -0.00734 2.45065 D27 2.51849 -0.00013 0.00719 -0.00688 0.00080 2.51929 D28 0.59320 0.00005 0.00990 -0.00571 0.00472 0.59792 D29 -2.00589 -0.00011 -0.02952 0.00473 -0.02392 -2.02981 D30 -1.63032 -0.00009 0.00071 0.00607 0.00638 -1.62395 D31 0.35372 0.00008 0.00662 0.00581 0.01375 0.36747 D32 2.53808 0.00009 0.00038 0.01012 0.00871 2.54679 D33 0.94760 0.00000 0.00179 0.00092 0.00323 0.95083 D34 -0.94021 0.00009 -0.00132 0.00059 -0.00079 -0.94100 D35 2.44840 -0.00004 0.01282 -0.00832 0.00527 2.45367 D36 0.56059 0.00005 0.00971 -0.00865 0.00125 0.56185 D37 -0.60447 -0.00006 -0.00807 0.00686 -0.00150 -0.60597 D38 -2.49228 0.00003 -0.01118 0.00653 -0.00552 -2.49779 D39 -2.60989 -0.00002 0.00558 -0.00466 0.00094 -2.60894 D40 1.78549 0.00007 0.00247 -0.00499 -0.00307 1.78241 D41 0.00371 -0.00003 -0.00261 0.00000 -0.00260 0.00111 D42 -3.13855 -0.00003 -0.00381 0.00062 -0.00319 3.14145 D43 -3.13835 -0.00005 -0.00828 0.00140 -0.00688 3.13796 D44 0.00257 -0.00004 -0.00948 0.00202 -0.00746 -0.00489 D45 -0.00625 0.00004 -0.00108 0.00129 0.00021 -0.00604 D46 -3.14125 0.00001 -0.00294 0.00351 0.00057 -3.14068 D47 3.13582 0.00005 0.00469 -0.00013 0.00457 3.14038 D48 0.00082 0.00003 0.00283 0.00209 0.00492 0.00574 D49 1.35233 -0.00006 -0.00218 0.00245 0.00031 1.35264 D50 -1.30432 -0.00015 -0.00727 -0.00581 -0.01338 -1.31769 D51 -0.48507 0.00009 -0.00220 0.01508 0.01255 -0.47252 D52 3.14147 0.00000 -0.00729 0.00682 -0.00114 3.14033 D53 -3.11594 -0.00007 0.00061 -0.00882 -0.00754 -3.12347 D54 0.51060 -0.00016 -0.00448 -0.01709 -0.02122 0.48938 D55 1.29403 0.00010 0.00151 0.00270 0.00417 1.29820 D56 -1.32276 0.00007 0.00281 -0.00071 0.00179 -1.32097 D57 3.13633 -0.00006 -0.00064 -0.01025 -0.01029 3.12603 D58 0.51954 -0.00009 0.00066 -0.01365 -0.01268 0.50686 D59 -0.51382 0.00006 -0.00365 0.01364 0.00961 -0.50420 D60 -3.13061 0.00004 -0.00236 0.01023 0.00723 -3.12338 D61 1.31193 0.00003 0.00145 0.00299 0.00484 1.31677 D62 -1.30263 -0.00002 -0.00114 -0.00173 -0.00270 -1.30533 D63 -0.51712 0.00011 0.00180 0.01506 0.01656 -0.50056 D64 -3.13168 0.00007 -0.00079 0.01033 0.00902 -3.12266 D65 3.12902 -0.00001 0.00568 -0.00842 -0.00222 3.12679 D66 0.51445 -0.00005 0.00309 -0.01314 -0.00976 0.50469 D67 0.00069 0.00002 0.00311 -0.00095 0.00216 0.00285 D68 -3.14121 -0.00001 -0.00023 -0.00213 -0.00236 3.13961 D69 -3.14021 0.00001 0.00436 -0.00159 0.00277 -3.13744 D70 0.00107 -0.00002 0.00102 -0.00277 -0.00176 -0.00068 D71 0.00166 -0.00002 0.00341 -0.00604 -0.00262 -0.00096 D72 -3.13941 -0.00005 0.00419 -0.00723 -0.00304 3.14073 D73 -3.14061 -0.00001 0.00219 -0.00541 -0.00322 3.13936 D74 0.00150 -0.00004 0.00296 -0.00660 -0.00364 -0.00213 D75 -1.11660 -0.00006 0.00019 -0.00902 -0.00902 -1.12563 D76 0.12707 -0.00007 0.00039 -0.00909 -0.00872 0.11835 D77 1.59839 0.00002 0.00369 -0.00192 0.00170 1.60008 D78 2.84206 0.00001 0.00390 -0.00199 0.00200 2.84405 D79 1.09363 0.00014 0.00404 0.01033 0.01487 1.10850 D80 -0.15197 0.00004 0.00480 0.01008 0.01511 -0.13686 D81 -1.61769 0.00008 0.00004 0.00296 0.00324 -1.61445 D82 -2.86329 -0.00002 0.00079 0.00271 0.00349 -2.85981 D83 -0.00250 0.00000 0.00006 0.00060 0.00066 -0.00184 D84 3.13783 0.00003 -0.00174 0.00170 -0.00004 3.13779 D85 3.13940 0.00003 0.00345 0.00180 0.00524 -3.13854 D86 -0.00345 0.00006 0.00164 0.00290 0.00454 0.00109 D87 -1.08942 -0.00009 0.00270 -0.00726 -0.00496 -1.09438 D88 0.15451 0.00001 0.00255 -0.00665 -0.00425 0.15027 D89 1.58841 -0.00003 0.00110 -0.00401 -0.00320 1.58522 D90 2.83235 0.00007 0.00095 -0.00341 -0.00249 2.82986 D91 1.06912 0.00008 0.00009 0.00680 0.00707 1.07619 D92 -0.18196 0.00011 0.00170 0.00666 0.00848 -0.17348 D93 -1.61267 0.00008 0.00230 0.00370 0.00608 -1.60659 D94 -2.86375 0.00010 0.00391 0.00355 0.00749 -2.85626 D95 -0.00003 0.00001 -0.00371 0.00069 -0.00303 -0.00305 D96 3.11501 0.00001 0.00175 0.00020 0.00195 3.11696 D97 -3.14037 -0.00003 -0.00193 -0.00040 -0.00233 3.14048 D98 -0.02534 -0.00003 0.00353 -0.00089 0.00264 -0.02270 D99 -1.08441 -0.00008 -0.00074 -0.00809 -0.00885 -1.09327 D100 0.16603 0.00001 -0.00123 -0.00718 -0.00853 0.15750 D101 1.59530 -0.00006 0.00040 -0.00378 -0.00352 1.59177 D102 2.84574 0.00003 -0.00010 -0.00287 -0.00320 2.84254 D103 1.08936 0.00006 -0.00051 0.00728 0.00670 1.09606 D104 -0.15567 -0.00002 -0.00159 0.00594 0.00454 -0.15113 D105 -1.58700 -0.00001 -0.00239 0.00281 0.00043 -1.58657 D106 -2.83203 -0.00009 -0.00348 0.00147 -0.00173 -2.83376 D107 0.00442 -0.00002 0.00422 -0.00163 0.00259 0.00701 D108 3.13941 0.00000 0.00608 -0.00385 0.00223 -3.14155 D109 -3.10960 -0.00002 -0.00148 -0.00111 -0.00259 -3.11219 D110 0.02539 0.00000 0.00038 -0.00333 -0.00295 0.02244 D111 2.71278 0.00003 -0.01230 0.01671 0.00441 2.71719 D112 -0.45609 0.00003 -0.00667 0.01621 0.00954 -0.44656 D113 -1.77087 0.00013 0.01009 -0.00233 0.00792 -1.76294 D114 0.89303 0.00003 0.00865 -0.00633 0.00247 0.89550 D115 0.23801 0.00002 0.00212 0.00416 0.00589 0.24390 D116 2.90190 -0.00007 0.00068 0.00015 0.00043 2.90234 D117 1.72980 0.00016 -0.00241 0.00428 0.00187 1.73167 D118 -0.25118 0.00013 -0.00125 0.00670 0.00544 -0.24574 D119 -0.93451 0.00012 -0.00150 0.00850 0.00681 -0.92770 D120 -0.25295 0.00005 0.00061 -0.00357 -0.00258 -0.25553 D121 -2.23393 0.00002 0.00177 -0.00114 0.00099 -2.23294 D122 -2.91726 0.00001 0.00152 0.00065 0.00236 -2.91490 D123 0.29200 0.00011 0.00598 -0.00229 0.00400 0.29600 D124 -1.76536 0.00012 0.01013 -0.00259 0.00755 -1.75781 D125 1.01786 0.00004 0.00437 -0.00213 0.00225 1.02011 D126 2.20775 0.00000 0.00185 -0.00098 0.00054 2.20829 D127 0.15039 0.00001 0.00600 -0.00128 0.00409 0.15448 D128 2.93361 -0.00007 0.00024 -0.00081 -0.00121 2.93240 D129 1.74983 -0.00005 -0.00613 0.00284 -0.00328 1.74655 D130 -0.26865 -0.00004 -0.00713 0.00142 -0.00576 -0.27440 D131 -0.97546 -0.00022 -0.00824 0.00025 -0.00822 -0.98368 D132 -0.17560 0.00002 -0.00198 0.00154 -0.00004 -0.17565 D133 -2.19408 0.00003 -0.00299 0.00013 -0.00252 -2.19660 D134 -2.90090 -0.00015 -0.00409 -0.00105 -0.00498 -2.90587 D135 -1.74784 0.00001 0.00728 -0.00353 0.00316 -1.74468 D136 0.29952 -0.00001 0.00151 -0.00410 -0.00273 0.29680 D137 1.02465 0.00008 -0.00123 -0.00400 -0.00552 1.01913 D138 0.13524 0.00011 0.01076 0.00052 0.01098 0.14622 D139 2.18260 0.00008 0.00499 -0.00005 0.00509 2.18770 D140 2.90773 0.00017 0.00225 0.00005 0.00230 2.91003 D141 1.74439 -0.00011 -0.00890 0.00174 -0.00678 1.73762 D142 -1.03803 -0.00005 0.00048 0.00298 0.00375 -1.03428 D143 -0.13245 -0.00011 -0.01149 -0.00105 -0.01224 -0.14470 D144 -2.91488 -0.00005 -0.00211 0.00019 -0.00172 -2.91659 D145 -3.14079 0.00002 -0.00115 0.00142 0.00027 -3.14052 D146 0.00130 -0.00001 -0.00041 0.00027 -0.00013 0.00117 D147 -0.46174 -0.00005 -0.00008 0.00221 0.00201 -0.45973 D148 1.47883 0.00005 0.00090 -0.00080 0.00028 1.47912 D149 2.29207 -0.00002 -0.00089 -0.00176 -0.00254 2.28953 D150 -2.30402 -0.00016 -0.00179 0.00258 0.00064 -2.30338 D151 -0.36344 -0.00006 -0.00080 -0.00043 -0.00109 -0.36454 D152 0.44980 -0.00013 -0.00259 -0.00139 -0.00392 0.44588 D153 0.30069 0.00011 0.00483 0.00196 0.00660 0.30729 D154 1.74613 0.00012 0.00392 0.00399 0.00813 1.75426 D155 0.48246 -0.00007 -0.00377 -0.00307 -0.00661 0.47584 D156 -2.27877 0.00009 -0.00195 0.00057 -0.00117 -2.27994 D157 2.31712 -0.00014 -0.00052 -0.00267 -0.00307 2.31405 D158 -0.44411 0.00002 0.00130 0.00098 0.00238 -0.44173 D159 -0.29825 0.00006 -0.00616 -0.00142 -0.00761 -0.30586 D160 -1.75728 0.00003 -0.00259 -0.00258 -0.00527 -1.76256 D161 -1.07147 -0.00013 -0.00094 0.00186 0.00062 -1.07085 D162 1.67473 -0.00022 -0.00192 -0.00166 -0.00394 1.67078 D163 -0.02533 -0.00014 -0.00293 -0.00287 -0.00591 -0.03124 D164 2.31394 0.00003 -0.00255 -0.00127 -0.00435 2.30959 D165 -2.30465 -0.00013 -0.00104 -0.00045 -0.00111 -2.30576 D166 0.03461 0.00004 -0.00067 0.00115 0.00045 0.03507 D167 -0.50402 -0.00002 0.00054 -0.00112 -0.00084 -0.50486 D168 1.49062 0.00003 0.00194 0.00063 0.00268 1.49330 D169 2.29632 0.00003 0.00239 0.00044 0.00282 2.29914 D170 -2.35261 0.00006 -0.00089 -0.00104 -0.00208 -2.35469 D171 -0.35797 0.00011 0.00051 0.00071 0.00144 -0.35653 D172 0.44774 0.00011 0.00096 0.00052 0.00157 0.44931 D173 0.30811 -0.00011 -0.00088 -0.00199 -0.00293 0.30518 D174 1.74782 -0.00006 -0.00202 -0.00047 -0.00244 1.74538 D175 0.54063 -0.00001 -0.00650 0.00057 -0.00578 0.53486 D176 -1.51496 0.00004 -0.00088 -0.00055 -0.00162 -1.51658 D177 -2.31898 0.00011 0.00015 0.00064 0.00056 -2.31842 D178 2.38424 -0.00002 -0.00385 0.00048 -0.00306 2.38117 D179 0.32865 0.00003 0.00177 -0.00063 0.00109 0.32974 D180 -0.47537 0.00010 0.00280 0.00055 0.00327 -0.47210 D181 -0.27367 -0.00013 -0.00580 -0.00079 -0.00646 -0.28013 D182 -1.72044 -0.00008 -0.00383 -0.00306 -0.00705 -1.72749 D183 -0.54073 0.00007 0.00861 0.00085 0.00963 -0.53110 D184 2.31235 -0.00004 0.00078 -0.00038 0.00071 2.31306 D185 -2.39110 0.00016 0.00709 0.00107 0.00826 -2.38285 D186 0.46198 0.00006 -0.00074 -0.00016 -0.00067 0.46131 D187 0.29123 -0.00009 0.00444 0.00005 0.00447 0.29570 D188 1.73766 -0.00012 0.00182 0.00159 0.00315 1.74081 D189 0.53853 -0.00006 -0.00750 -0.00010 -0.00781 0.53073 D190 -1.49922 0.00000 -0.00046 0.00042 -0.00056 -1.49978 D191 -2.30169 -0.00001 -0.00046 0.00063 -0.00031 -2.30200 D192 2.38953 -0.00015 -0.00651 -0.00071 -0.00710 2.38243 D193 0.35178 -0.00009 0.00053 -0.00019 0.00015 0.35192 D194 -0.45069 -0.00010 0.00053 0.00002 0.00040 -0.45029 D195 -0.30753 0.00012 0.00040 0.00233 0.00275 -0.30478 D196 -1.74348 0.00006 0.00064 -0.00016 0.00065 -1.74284 D197 -0.02125 0.00002 0.00385 0.00168 0.00564 -0.01560 D198 2.34201 0.00002 -0.00092 0.00195 0.00111 2.34313 D199 -2.35705 -0.00002 0.00360 -0.00082 0.00285 -2.35420 D200 0.00621 -0.00001 -0.00117 -0.00054 -0.00168 0.00453 D201 1.16911 0.00014 -0.00547 0.00076 -0.00487 1.16423 D202 -1.68946 0.00015 0.00183 0.00129 0.00292 -1.68654 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.072908 0.001800 NO RMS Displacement 0.012528 0.001200 NO Predicted change in Energy=-5.724727D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.141047 -0.878594 1.949164 2 6 0 0.303501 0.905030 -3.391842 3 52 0 0.685913 0.389527 6.195597 4 6 0 1.151758 0.489608 -4.443632 5 48 0 3.567841 0.489715 6.254203 6 6 0 1.932849 -0.681055 -4.303417 7 48 0 -0.776098 2.875405 6.085493 8 6 0 1.862295 -1.429869 -3.122880 9 48 0 -0.612949 -1.866315 7.441790 10 6 0 1.010564 -1.017547 -2.063271 11 52 0 3.161668 -0.794695 1.736052 12 6 0 0.233826 0.161874 -2.208524 13 52 0 -1.359656 1.616156 1.446682 14 16 0 0.929276 -2.042297 -0.577822 15 52 0 -1.218108 -3.338922 2.833694 16 6 0 1.191909 1.310582 -5.680245 17 52 0 5.065368 2.669574 5.110597 18 8 0 0.536508 2.347991 -5.881580 19 52 0 5.217827 -1.863049 6.367165 20 8 0 2.061334 0.801433 -6.637738 21 48 0 4.139387 -2.630225 3.718419 22 1 0 -0.286052 1.808668 -3.516931 23 48 0 4.010597 1.853573 2.475809 24 1 0 2.578805 -0.991434 -5.117610 25 1 0 2.455307 -2.332046 -3.006880 26 52 0 -3.642943 2.995539 5.982700 27 52 0 0.300533 5.238115 4.854089 28 1 0 -0.419930 0.484618 -1.403764 29 52 0 0.632894 -4.447997 7.634489 30 52 0 -3.462887 -2.203162 7.468028 31 1 0 2.061059 1.371768 -7.439952 32 48 0 0.389685 3.720043 2.302167 33 48 0 -3.473001 1.572724 3.392150 34 48 0 -3.326623 -2.360921 4.510626 35 48 0 0.634067 -4.530761 4.669323 36 48 0 3.050425 4.587009 4.350253 37 48 0 3.340984 -4.012428 6.779621 38 52 0 3.056252 4.330672 1.366776 39 52 0 3.355805 -5.368222 4.124552 40 48 0 -4.491085 0.279336 6.435908 41 52 0 -5.424957 -0.528418 3.725741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.633298 0.000000 3 Te 4.465110 9.608901 0.000000 4 C 6.615236 1.413640 10.649893 0.000000 5 Cd 5.669969 10.191888 2.884264 10.967275 0.000000 6 C 6.507253 2.449777 10.626867 1.414290 10.747429 7 Cd 5.660643 9.740010 2.886033 10.966819 4.958809 8 C 5.384444 2.820272 9.567032 2.435906 9.722314 9 Cd 5.631433 11.219973 2.885977 12.244501 4.943708 10 C 4.107920 2.441585 8.384161 2.820916 8.831301 11 Te 3.029292 6.111749 5.236343 6.624021 4.714698 12 C 4.286905 1.399062 8.419351 2.438384 9.101697 13 Te 2.954382 5.165569 5.314242 6.501700 6.975769 14 S 2.891569 4.122746 7.200848 4.626502 7.749173 15 Te 2.946678 7.686593 5.369267 8.557650 7.018807 16 C 8.006540 2.488078 11.922248 1.484865 12.196308 17 Te 6.843471 9.903558 5.055242 10.552340 2.881356 18 O 8.478666 2.887079 12.235853 2.428953 12.645924 19 Te 6.801586 11.271694 5.063771 11.787334 2.875885 20 O 8.957951 3.692770 12.913402 2.395551 12.983408 21 Cd 4.710116 8.818608 5.213616 9.234628 4.060898 22 H 6.105898 1.086178 9.863665 2.160091 10.586180 23 Cd 4.766079 7.005114 5.199402 7.609995 4.041337 24 H 7.476275 3.428098 11.553301 2.164300 11.510436 25 H 5.659566 3.906036 9.758243 3.424211 9.745139 26 Te 6.752548 10.383963 5.057235 11.746372 7.638605 27 Te 6.773341 9.315096 5.045490 10.474756 5.931519 28 H 3.662672 2.156978 7.679988 3.422138 8.634049 29 Te 6.730934 12.261459 5.047262 13.058720 5.907631 30 Te 6.723145 11.907279 5.055063 13.055022 7.626014 31 H 9.844089 4.437798 13.739870 3.253148 13.805010 32 Cd 4.618863 6.352438 5.132143 7.518129 6.012844 33 Cd 4.599186 7.792967 5.153236 9.163024 7.677090 34 Cd 4.558851 9.289415 5.148256 10.409618 7.661581 35 Cd 4.580465 9.728282 5.151838 10.417200 6.026944 36 Cd 6.640973 9.002366 5.158979 9.885648 4.547588 37 Cd 6.587399 11.698990 5.173750 12.289119 4.538372 38 Te 5.997837 6.477431 6.668482 7.220922 6.237116 39 Te 5.934959 10.255068 6.676019 10.610644 6.236650 40 Cd 6.551971 10.952818 5.183744 12.257662 8.063719 41 Te 5.853140 9.248242 6.654738 10.536992 9.396815 6 7 8 9 10 6 C 0.000000 7 Cd 11.310007 0.000000 8 C 1.399774 10.501935 0.000000 9 Cd 12.076250 4.934579 10.859538 0.000000 10 C 2.445831 9.205954 1.420644 9.679999 0.000000 11 Te 6.164259 6.920497 5.069619 6.924706 4.371701 12 C 2.825913 8.784869 2.453896 9.897431 1.419666 13 Te 7.012945 4.841985 6.367113 6.973270 4.987394 14 S 4.091478 8.455286 2.779013 8.168452 1.806455 15 Te 8.242035 7.027619 6.972384 4.875381 5.859695 16 C 2.532048 12.031389 3.807835 13.621233 4.305296 17 Te 10.472012 5.925835 9.739366 7.632303 9.027773 18 O 3.689917 12.050391 4.862135 14.021191 5.111854 19 Te 11.227177 7.645876 10.075128 5.928978 9.459820 20 O 2.768273 13.199735 4.168039 14.577440 5.033741 21 Cd 8.545052 7.750935 7.309540 6.085371 6.768914 22 H 3.426486 9.673915 3.906251 11.563128 3.432467 23 Cd 7.529892 6.081646 6.836776 7.737940 6.151973 24 H 1.084668 12.317359 2.164384 12.988119 3.433519 25 H 2.163270 10.964979 1.085836 10.899807 2.169236 26 Te 12.264216 2.871202 11.524040 5.911635 10.124112 27 Te 11.025467 2.873654 10.513474 7.616007 9.353465 28 H 3.911822 7.869669 3.439357 9.154669 2.176640 29 Te 12.585441 7.616880 11.240175 2.873037 10.293550 30 Te 13.038316 5.909491 11.879516 2.869896 10.595429 31 H 3.750783 13.901369 5.150319 15.462915 5.976710 32 Cd 8.086084 4.047965 7.623734 7.656918 6.472040 33 Cd 9.670806 4.027947 8.940166 6.033777 7.521534 34 Cd 10.400546 6.033614 9.276969 4.024970 7.989491 35 Cd 9.849727 7.671076 8.475996 4.042387 7.603436 36 Cd 10.192520 4.536840 9.667585 8.038861 8.758160 37 Cd 11.658243 8.054466 10.340003 4.547291 9.622729 38 Te 7.650525 6.250680 7.400431 9.421862 6.674842 39 Te 9.748076 9.427370 8.382510 6.246474 7.919450 40 Cd 12.550792 4.545712 11.604192 4.544838 10.207159 41 Te 10.891647 6.226261 10.040930 6.225303 8.669938 11 12 13 14 15 11 Te 0.000000 12 C 5.004694 0.000000 13 Te 5.132086 4.244367 0.000000 14 S 3.448782 2.828640 4.766770 0.000000 15 Te 5.182697 6.307745 5.147488 4.234494 0.000000 16 C 7.956984 3.780251 7.576077 6.111096 9.995660 17 Te 5.197383 9.121507 7.470937 8.465642 8.987124 18 O 8.648482 4.285097 7.604895 6.896284 10.553466 19 Te 5.178453 10.123390 8.920723 8.164352 7.488984 20 O 8.595273 4.833917 8.816166 6.789030 10.844598 21 Cd 2.873131 7.627442 7.309720 5.395198 5.476106 22 H 6.801331 2.166595 5.082041 4.994528 8.227809 23 Cd 2.877715 6.250506 5.473124 5.830695 7.377631 24 H 6.881215 3.910476 8.087084 4.943170 9.118689 25 H 5.035653 3.433945 7.069402 2.883235 6.972810 26 Te 8.871450 9.495007 5.262277 9.451213 7.478066 27 Te 7.369059 8.697883 5.242637 9.105238 8.941691 28 H 4.931828 1.085910 3.207569 2.981247 5.763037 29 Te 7.384638 10.876354 8.890060 8.562552 5.263449 30 Te 8.872658 10.625194 7.434203 9.168025 5.273143 31 H 9.492310 5.671901 9.525402 7.747619 11.768234 32 Cd 5.327967 5.747277 2.866773 6.464523 7.259236 33 Cd 7.236447 6.862843 2.872797 6.943277 5.433294 34 Cd 7.228364 8.011758 5.392018 6.641273 2.866082 35 Cd 5.380617 8.335814 7.221145 5.814820 2.867153 36 Cd 5.984075 8.398369 6.058507 8.528358 9.129113 37 Cd 5.985278 10.385855 9.067371 7.989351 6.067064 38 Te 5.139734 6.174766 5.184133 6.994299 8.901948 39 Te 5.163311 8.968643 8.842403 6.249972 5.167693 40 Cd 9.044712 9.852147 6.040308 9.163116 6.064661 41 Te 8.818157 8.228841 5.130300 7.822324 5.137339 16 17 18 19 20 16 C 0.000000 17 Te 11.545251 0.000000 18 O 1.243505 11.892936 0.000000 19 Te 13.092747 4.706048 13.772413 0.000000 20 O 1.389937 12.269374 2.299720 13.645161 0.000000 21 Cd 10.609075 5.557290 11.398392 2.960988 11.106060 22 H 2.666906 10.188872 2.561062 11.894097 4.032887 23 Cd 8.646447 2.953051 9.064198 5.514829 9.378878 24 H 2.745781 11.144604 3.988281 11.816269 2.406852 25 H 4.691672 9.885447 5.817940 9.783874 4.812176 26 Te 12.737314 8.757940 12.595565 10.112712 14.022423 27 Te 11.277954 5.419119 11.120390 8.769020 12.443739 28 H 4.644194 8.792009 4.943457 9.883480 5.800994 29 Te 14.517434 8.756522 15.128743 5.413842 15.273946 30 Te 14.383693 10.101098 14.660156 8.756848 15.444004 31 H 1.963603 12.970214 2.388681 14.528100 0.984291 32 Cd 8.376632 5.554528 8.299265 8.426511 9.551680 33 Cd 10.204825 8.778376 10.133077 9.807433 11.481394 34 Cd 11.736734 9.802621 12.045562 8.757982 12.779538 35 Cd 11.897312 8.466167 12.595566 5.568681 12.582488 36 Cd 10.714474 2.883517 10.771415 7.097099 11.663826 37 Cd 13.718645 7.099881 14.443892 2.883139 14.312103 38 Te 7.890325 4.562015 7.925831 8.248544 8.804410 39 Te 12.059142 8.276537 12.946469 4.558802 12.472657 40 Cd 13.422409 9.939592 13.463897 9.942712 14.633079 41 Te 11.646348 11.054044 11.666764 11.046593 12.853589 21 22 23 24 25 21 Cd 0.000000 22 H 9.572803 0.000000 23 Cd 4.654579 7.374018 0.000000 24 H 9.121209 4.313948 8.234324 0.000000 25 H 6.939357 4.992065 7.070941 2.503532 0.000000 26 Te 9.866146 10.144968 8.495826 13.335029 12.098940 27 Te 8.828211 9.065272 5.556610 11.976334 11.124082 28 H 7.531691 2.497300 6.046047 4.996378 4.332501 29 Te 5.561960 12.819691 8.816499 13.354791 11.001690 30 Te 8.487433 12.118432 9.860645 14.013159 12.031846 31 H 12.035142 4.592375 10.117072 3.353514 5.790146 32 Cd 7.509456 6.162133 4.077361 9.057778 8.311471 33 Cd 8.701705 7.612340 7.544720 10.752455 9.557178 34 Cd 7.512750 9.543176 8.702715 11.377720 9.483904 35 Cd 4.099210 10.394697 7.547992 10.587393 8.189954 36 Cd 7.326221 8.985758 3.450673 10.999176 10.117059 37 Cd 3.452375 12.371724 7.306241 12.298432 9.969138 38 Te 7.426809 6.432893 2.876934 8.402382 7.992610 39 Te 2.876730 11.097889 7.436493 10.255611 7.802986 40 Cd 9.504490 10.912386 9.509953 13.604484 12.009909 41 Te 9.792564 9.182952 9.811518 11.936475 10.520447 26 27 28 29 30 26 Te 0.000000 27 Te 4.674817 0.000000 28 H 8.441113 7.891483 0.000000 29 Te 8.741706 10.082750 10.350321 0.000000 30 Te 5.409724 8.738913 9.756661 4.673587 0.000000 31 H 14.674463 13.007365 6.586191 16.221840 16.295459 32 Cd 5.507569 2.970655 4.985716 9.757545 8.752873 33 Cd 2.960444 5.460028 5.788437 8.432372 5.556096 34 Cd 5.564057 8.427311 7.178159 5.458221 2.964740 35 Cd 8.755739 9.776314 7.946529 2.966322 5.480466 36 Cd 7.070985 2.870487 7.872844 9.912718 9.912122 37 Cd 9.925821 9.925954 10.066563 2.873024 7.073896 38 Te 8.244304 4.536385 5.878083 11.055402 11.064151 39 Te 11.062897 11.061704 8.892367 4.536598 8.227454 40 Cd 2.881406 7.074690 8.836113 7.073855 2.878412 41 Te 4.548375 8.204103 7.237980 8.206032 4.545239 31 32 33 34 35 31 H 0.000000 32 Cd 10.159566 0.000000 33 Cd 12.165552 4.551854 0.000000 34 Cd 13.629982 7.460989 4.092185 0.000000 35 Cd 13.546612 8.587137 7.466707 4.518900 0.000000 36 Cd 12.260732 3.467827 7.249755 9.432189 9.437919 37 Cd 15.258573 9.410041 9.439241 7.234141 3.471228 38 Te 9.343660 2.891091 7.371537 9.767411 9.762110 39 Te 13.447735 9.732190 9.764514 7.338103 2.899306 40 Cd 15.383872 7.262795 3.460320 3.468954 7.247416 41 Te 13.576592 7.340711 2.887250 2.894325 7.322627 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.940725 0.000000 38 Te 2.994474 9.949235 0.000000 39 Te 9.962470 2.981240 10.087795 0.000000 40 Cd 8.931986 8.937487 9.953478 9.940370 0.000000 41 Te 9.919158 9.914949 10.055167 10.034168 2.978186 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.561379 -0.000312 2.272027 2 6 0 -5.013265 0.851839 5.616964 3 52 0 0.827983 0.056293 -1.971046 4 6 0 -5.688750 -0.067875 6.451363 5 48 0 -0.385972 -2.404392 -2.860047 6 6 0 -5.108777 -1.326492 6.733726 7 48 0 -0.373639 2.553693 -2.776210 8 6 0 -3.863163 -1.659036 6.188543 9 48 0 3.666156 0.050513 -1.447973 10 6 0 -3.179495 -0.737992 5.350387 11 52 0 -1.980467 -2.583808 1.573211 12 6 0 -3.770323 0.521252 5.066344 13 52 0 -1.984109 2.543691 1.790092 14 16 0 -1.557629 -1.203526 4.705323 15 52 0 2.231471 -0.046267 3.210530 16 6 0 -7.005265 0.327839 7.012633 17 52 0 -3.192035 -2.611146 -3.480911 18 8 0 -7.579588 1.412857 6.814658 19 52 0 0.647571 -5.000029 -2.178012 20 8 0 -7.568549 -0.658445 7.813807 21 48 0 0.066345 -4.380704 0.658546 22 1 0 -5.476329 1.812096 5.408973 23 48 0 -3.740660 -2.036738 -0.636693 24 1 0 -5.635120 -2.023639 7.376730 25 1 0 -3.407877 -2.621386 6.402174 26 52 0 0.654415 5.110549 -1.970360 27 52 0 -3.186815 2.805148 -3.306022 28 1 0 -3.254966 1.231475 4.426663 29 52 0 5.071601 -2.307626 -0.600481 30 52 0 5.082071 2.365132 -0.513081 31 1 0 -8.438178 -0.360262 8.165460 32 48 0 -3.664564 2.036765 -0.476510 33 48 0 0.054439 4.319520 0.818642 34 48 0 3.397339 2.233470 1.922905 35 48 0 3.385212 -2.284649 1.839729 36 48 0 -4.153240 0.102247 -3.312821 37 48 0 3.157525 -4.432146 -0.877961 38 52 0 -5.731176 0.036225 -0.768683 39 52 0 2.536273 -5.053782 1.970795 40 48 0 3.163217 4.503359 -0.689839 41 52 0 2.515071 4.978226 2.177912 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0102310 0.0097962 0.0079327 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3908.5680345242 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15872 LenP2D= 42259. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7609 S= 0.5055 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) = -1160.85016773 A.U. after 13 cycles Convg = 0.5624D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7608 S= 0.5054 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7608, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15872 LenP2D= 42259. 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 0.000106054 0.000889122 -0.000196652 2 6 -0.000391826 0.000856176 0.000456465 3 52 -0.000036434 0.000124703 0.000817001 4 6 0.000241361 -0.000269934 -0.000211573 5 48 -0.000290059 -0.000002442 -0.000220855 6 6 0.000204021 -0.000529232 -0.000429126 7 48 0.000228265 -0.000336744 -0.000145367 8 6 0.000097460 -0.000301143 -0.000413296 9 48 0.000247735 0.000173855 -0.000211571 10 6 0.000118343 0.000062617 0.000847826 11 52 0.000001618 -0.000368833 0.000095252 12 6 -0.000385514 0.000038139 0.000182817 13 52 -0.000008478 -0.000223128 -0.000412162 14 16 0.000062620 -0.000141870 -0.000489400 15 52 0.000075852 -0.000267555 -0.000089424 16 6 0.000366646 -0.000140693 -0.000277016 17 52 0.000071158 -0.000034989 0.000223878 18 8 -0.000217828 0.000245586 0.000032673 19 52 0.000096511 0.000101495 0.000112264 20 8 -0.000013020 0.000334133 -0.000426752 21 48 0.000057111 -0.000088336 -0.000089686 22 1 -0.000038046 -0.000287976 -0.000003106 23 48 -0.000023342 -0.000011814 -0.000292509 24 1 -0.000011986 0.000152704 0.000144821 25 1 -0.000030248 0.000147611 0.000009357 26 52 -0.000082177 0.000106997 0.000134903 27 52 0.000008785 0.000073968 0.000015896 28 1 0.000042476 -0.000071535 -0.000105359 29 52 -0.000050605 -0.000083431 0.000201655 30 52 -0.000167709 0.000003397 0.000170840 31 1 0.000004432 -0.000323673 0.000422271 32 48 -0.000373833 0.000318855 0.000346238 33 48 0.000025157 -0.000041054 -0.000162274 34 48 -0.000092522 -0.000126117 -0.000009258 35 48 -0.000154349 0.000000809 -0.000082352 36 48 0.000063174 -0.000031685 -0.000154174 37 48 0.000000341 0.000086485 0.000195008 38 52 0.000027113 -0.000170887 0.000138512 39 52 -0.000094832 0.000143175 -0.000200494 40 48 0.000134963 -0.000024041 0.000000579 41 52 0.000181611 0.000017286 0.000074149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889122 RMS 0.000251634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000869178 RMS 0.000109425 Search for a local minimum. Step number 40 out of a maximum of 100 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= -7.14D-05 DEPred=-5.72D-05 R= 1.25D+00 SS= 1.41D+00 RLast= 1.12D-01 DXNew= 2.0642D+00 3.3541D-01 Trust test= 1.25D+00 RLast= 1.12D-01 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 1 1 -1 1 0 1 0 -1 0 1 -1 1 -1 1 0 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00069 0.00215 0.00375 0.00391 0.00672 Eigenvalues --- 0.00809 0.01061 0.01260 0.01310 0.01369 Eigenvalues --- 0.01431 0.01510 0.01546 0.01691 0.01805 Eigenvalues --- 0.02000 0.02078 0.02185 0.02238 0.02282 Eigenvalues --- 0.02449 0.02529 0.02582 0.02653 0.02744 Eigenvalues --- 0.02837 0.02888 0.02916 0.03211 0.03289 Eigenvalues --- 0.03488 0.03534 0.03748 0.04580 0.05022 Eigenvalues --- 0.05226 0.05412 0.05619 0.05755 0.05860 Eigenvalues --- 0.06215 0.06354 0.06400 0.06598 0.06643 Eigenvalues --- 0.06724 0.06752 0.06855 0.06867 0.06918 Eigenvalues --- 0.07114 0.07173 0.07271 0.07450 0.07489 Eigenvalues --- 0.07550 0.07614 0.07675 0.07759 0.07853 Eigenvalues --- 0.07902 0.08117 0.08200 0.08222 0.08273 Eigenvalues --- 0.08486 0.08515 0.08626 0.08875 0.09263 Eigenvalues --- 0.09387 0.09712 0.09826 0.09959 0.10462 Eigenvalues --- 0.10934 0.11426 0.12107 0.12228 0.12492 Eigenvalues --- 0.12850 0.14569 0.14844 0.15183 0.15371 Eigenvalues --- 0.15815 0.15998 0.16023 0.16080 0.16207 Eigenvalues --- 0.16571 0.17625 0.21010 0.21881 0.22183 Eigenvalues --- 0.23293 0.24203 0.24711 0.25102 0.25438 Eigenvalues --- 0.25666 0.27428 0.27707 0.28173 0.28711 Eigenvalues --- 0.28966 0.33233 0.36646 0.36960 0.37204 Eigenvalues --- 0.37242 0.37669 0.42973 0.44724 0.55435 Eigenvalues --- 0.63629 0.85609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.23079067D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01115 0.40322 -0.28252 -0.74149 0.60965 Iteration 1 RMS(Cart)= 0.01262699 RMS(Int)= 0.00015022 Iteration 2 RMS(Cart)= 0.00019648 RMS(Int)= 0.00013228 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00013228 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 8.43783 0.00040 0.00943 0.08937 0.09889 8.53672 R2 5.72453 -0.00012 0.00060 0.00297 0.00335 5.72788 R3 5.58297 -0.00013 -0.00284 -0.00216 -0.00531 5.57766 R4 5.46427 0.00033 -0.00508 -0.01340 -0.01848 5.44579 R5 5.56841 0.00029 -0.00063 0.00314 0.00248 5.57089 R6 2.67139 0.00087 -0.00185 0.00072 -0.00113 2.67026 R7 2.64384 0.00023 -0.00049 0.00050 0.00001 2.64386 R8 2.05258 -0.00022 0.00026 -0.00024 0.00002 2.05260 R9 5.45047 -0.00024 0.00322 -0.00397 -0.00069 5.44978 R10 5.45381 -0.00025 0.00369 -0.00484 -0.00114 5.45268 R11 5.45371 -0.00017 0.00321 -0.00424 -0.00125 5.45245 R12 2.67262 0.00025 -0.00068 -0.00018 -0.00086 2.67176 R13 2.80599 0.00028 0.00004 0.00000 0.00003 2.80602 R14 5.44497 -0.00007 0.00060 0.00036 0.00103 5.44600 R15 5.43464 0.00000 0.00092 0.00045 0.00140 5.43603 R16 2.64519 0.00005 0.00015 0.00016 0.00030 2.64549 R17 2.04973 -0.00016 0.00013 -0.00013 0.00000 2.04972 R18 5.42579 0.00002 -0.00011 0.00043 0.00029 5.42607 R19 5.43042 0.00004 0.00109 0.00080 0.00197 5.43239 R20 2.68463 0.00057 -0.00084 0.00005 -0.00078 2.68384 R21 2.05193 -0.00014 0.00011 -0.00017 -0.00006 2.05187 R22 5.42925 0.00002 0.00037 0.00026 0.00055 5.42981 R23 5.42332 0.00006 -0.00061 0.00040 -0.00024 5.42307 R24 2.68278 0.00027 -0.00045 0.00005 -0.00040 2.68238 R25 3.41370 -0.00023 0.00152 0.00057 0.00209 3.41580 R26 5.42943 -0.00006 0.00028 -0.00066 -0.00039 5.42904 R27 5.43809 -0.00001 0.00071 0.00039 0.00111 5.43920 R28 2.05207 -0.00012 0.00011 -0.00012 -0.00001 2.05206 R29 5.41742 0.00009 -0.00052 0.00057 -0.00002 5.41739 R30 5.42880 -0.00001 -0.00025 -0.00013 -0.00029 5.42851 R31 5.41611 0.00005 -0.00074 0.00022 -0.00054 5.41557 R32 5.41813 -0.00008 -0.00049 -0.00120 -0.00170 5.41643 R33 2.34988 0.00032 -0.00032 0.00008 -0.00024 2.34964 R34 2.62660 -0.00001 0.00089 -0.00009 0.00080 2.62740 R35 5.58046 0.00012 -0.00776 -0.00228 -0.01001 5.57045 R36 5.44906 0.00001 0.00094 0.00040 0.00131 5.45036 R37 5.59546 0.00019 -0.00502 -0.00063 -0.00570 5.58976 R38 5.44834 0.00003 -0.00007 -0.00031 -0.00033 5.44802 R39 1.86004 -0.00053 0.00066 -0.00031 0.00035 1.86040 R40 5.43623 -0.00012 0.00235 -0.00077 0.00161 5.43784 R41 7.70510 0.00024 0.00448 0.00952 0.01413 7.71922 R42 5.43662 -0.00014 0.00194 -0.00016 0.00182 5.43844 R43 5.59443 0.00017 -0.00274 0.00064 -0.00209 5.59234 R44 5.44507 -0.00001 -0.00037 -0.00093 -0.00129 5.44378 R45 5.61373 -0.00012 -0.00381 -0.00051 -0.00433 5.60940 R46 5.42443 0.00006 -0.00034 -0.00052 -0.00089 5.42355 R47 5.60554 0.00024 -0.00267 0.00067 -0.00205 5.60349 R48 5.42923 0.00002 -0.00143 -0.00176 -0.00314 5.42609 R49 5.60255 0.00013 -0.00540 -0.00113 -0.00652 5.59602 R50 5.43941 -0.00005 -0.00017 -0.00136 -0.00150 5.43791 R51 5.46337 -0.00001 0.00034 0.00057 0.00090 5.46427 R52 7.73311 0.00011 -0.00052 0.00538 0.00504 7.73815 R53 5.45611 -0.00010 0.00071 -0.00098 -0.00027 5.45584 R54 5.46948 -0.00012 0.00191 -0.00047 0.00144 5.47092 R55 5.47889 -0.00002 0.00271 0.00152 0.00427 5.48317 A1 1.50812 0.00002 0.00066 -0.00704 -0.00646 1.50166 A2 1.55471 0.00008 0.00114 -0.00352 -0.00229 1.55242 A3 2.71929 -0.00004 -0.00057 -0.00637 -0.00705 2.71225 A4 1.57874 -0.00006 -0.00122 -0.00538 -0.00665 1.57208 A5 2.06139 0.00014 0.00175 0.00124 0.00358 2.06497 A6 1.24280 -0.00006 0.00042 0.00077 0.00133 1.24413 A7 2.09922 -0.00012 -0.00245 -0.00323 -0.00525 2.09397 A8 1.90675 -0.00001 0.00225 0.00803 0.01096 1.91771 A9 2.11977 -0.00001 -0.00087 0.00071 0.00029 2.12006 A10 1.62286 0.00002 -0.00340 0.00550 0.00156 1.62442 A11 2.09796 -0.00010 0.00029 -0.00016 0.00012 2.09808 A12 2.07658 0.00010 -0.00043 0.00014 -0.00030 2.07627 A13 2.10864 0.00000 0.00015 0.00003 0.00016 2.10880 A14 1.72250 -0.00006 -0.00424 -0.00861 -0.01283 1.70966 A15 1.71786 -0.00006 -0.00248 -0.00828 -0.01084 1.70702 A16 1.70494 0.00004 -0.00232 -0.00699 -0.00929 1.69566 A17 2.06806 -0.00002 0.00058 0.00351 0.00401 2.07207 A18 2.05791 -0.00001 0.00148 0.00410 0.00568 2.06359 A19 2.05077 0.00007 0.00148 0.00395 0.00569 2.05647 A20 2.09541 0.00012 -0.00023 0.00023 0.00000 2.09541 A21 2.06393 -0.00002 -0.00002 -0.00002 -0.00004 2.06388 A22 2.12385 -0.00010 0.00025 -0.00021 0.00004 2.12388 A23 2.13829 0.00002 0.00003 0.00172 0.00183 2.14013 A24 2.14796 0.00007 -0.00052 0.00099 0.00025 2.14821 A25 1.91381 -0.00007 0.00221 0.00046 0.00270 1.91652 A26 2.09275 -0.00015 0.00052 -0.00022 0.00030 2.09305 A27 2.08443 0.00002 -0.00030 -0.00011 -0.00041 2.08402 A28 2.10599 0.00012 -0.00022 0.00033 0.00010 2.10610 A29 2.14506 -0.00002 -0.00102 0.00084 -0.00022 2.14484 A30 2.13501 0.00012 -0.00034 0.00132 0.00100 2.13601 A31 1.90111 -0.00008 0.00133 -0.00062 0.00075 1.90187 A32 2.09902 0.00014 -0.00067 0.00016 -0.00051 2.09851 A33 2.10255 -0.00007 0.00029 -0.00024 0.00005 2.10260 A34 2.08162 -0.00007 0.00038 0.00008 0.00046 2.08208 A35 2.13671 0.00010 0.00038 0.00144 0.00170 2.13841 A36 2.14435 0.00001 -0.00065 0.00095 0.00016 2.14451 A37 1.90132 -0.00009 0.00152 -0.00093 0.00081 1.90213 A38 2.08614 0.00004 0.00010 0.00022 0.00031 2.08645 A39 2.06651 -0.00010 0.00027 -0.00091 -0.00065 2.06586 A40 2.13033 0.00006 -0.00028 0.00064 0.00035 2.13068 A41 1.84740 0.00011 0.00149 0.00600 0.00758 1.85498 A42 1.87712 -0.00013 -0.00144 0.00381 0.00222 1.87934 A43 1.88617 -0.00001 0.00187 0.00031 0.00235 1.88852 A44 2.09507 -0.00005 -0.00001 -0.00024 -0.00024 2.09482 A45 2.09315 0.00003 -0.00002 -0.00014 -0.00016 2.09299 A46 2.09495 0.00001 0.00003 0.00038 0.00041 2.09536 A47 1.83278 -0.00002 -0.00027 0.00173 0.00144 1.83422 A48 1.81907 -0.00004 -0.00007 0.00187 0.00169 1.82076 A49 1.83165 -0.00016 -0.00015 -0.00358 -0.00361 1.82804 A50 2.09739 0.00006 -0.00100 -0.00424 -0.00524 2.09215 A51 1.80293 0.00001 0.00163 0.00201 0.00362 1.80655 A52 1.81450 0.00007 0.00264 0.00381 0.00651 1.82100 A53 1.81574 -0.00013 0.00147 -0.00350 -0.00194 1.81380 A54 2.19179 -0.00016 0.00070 -0.00041 0.00029 2.19208 A55 1.96935 0.00008 0.00010 0.00018 0.00028 1.96963 A56 2.12204 0.00007 -0.00080 0.00023 -0.00057 2.12147 A57 1.53022 0.00001 0.00105 0.00193 0.00311 1.53333 A58 1.81785 0.00004 0.00143 -0.00049 0.00098 1.81883 A59 1.26494 -0.00001 0.00033 0.00000 0.00037 1.26531 A60 1.53866 -0.00001 -0.00006 0.00113 0.00104 1.53970 A61 1.81525 -0.00010 0.00183 0.00021 0.00199 1.81724 A62 1.26372 0.00005 0.00019 0.00033 0.00058 1.26430 A63 1.92732 0.00003 0.00013 -0.00005 0.00008 1.92740 A64 2.18417 0.00000 -0.00033 -0.00003 -0.00041 2.18376 A65 2.23035 -0.00017 -0.00062 -0.00205 -0.00263 2.22772 A66 1.79211 0.00014 0.00046 0.00081 0.00127 1.79338 A67 2.20064 -0.00003 -0.00159 -0.00093 -0.00272 2.19793 A68 1.71969 0.00009 0.00055 -0.00171 -0.00103 1.71866 A69 2.20858 0.00009 -0.00006 -0.00186 -0.00183 2.20675 A70 1.80154 -0.00004 -0.00057 -0.00051 -0.00112 1.80042 A71 1.79723 -0.00006 0.00117 0.00114 0.00239 1.79962 A72 1.52468 0.00002 0.00074 0.00153 0.00225 1.52693 A73 1.82227 -0.00005 0.00140 -0.00043 0.00093 1.82320 A74 1.26765 0.00003 -0.00037 -0.00066 -0.00094 1.26671 A75 1.52998 -0.00006 0.00119 0.00221 0.00349 1.53348 A76 1.82103 -0.00007 0.00178 -0.00003 0.00185 1.82288 A77 1.27087 0.00002 -0.00055 0.00026 -0.00030 1.27057 A78 1.52898 -0.00007 0.00007 0.00137 0.00136 1.53034 A79 1.82611 -0.00014 0.00107 -0.00027 0.00079 1.82690 A80 1.27283 0.00005 0.00033 0.00098 0.00131 1.27414 A81 1.52226 -0.00002 0.00128 0.00215 0.00342 1.52568 A82 1.82370 -0.00010 0.00124 -0.00067 0.00063 1.82434 A83 1.27095 -0.00001 0.00032 -0.00004 0.00022 1.27117 A84 1.79124 -0.00011 -0.00082 0.00065 -0.00011 1.79113 A85 2.23074 0.00019 0.00065 0.00260 0.00316 2.23390 A86 2.24117 -0.00015 -0.00214 -0.00235 -0.00443 2.23673 A87 1.79671 -0.00001 -0.00022 -0.00091 -0.00111 1.79560 A88 1.76979 -0.00006 0.00119 0.00004 0.00137 1.77116 A89 2.24920 0.00002 0.00048 0.00321 0.00369 2.25289 A90 1.74499 0.00006 0.00038 -0.00002 0.00049 1.74548 A91 2.19763 0.00007 0.00036 -0.00195 -0.00153 2.19610 A92 1.79761 -0.00004 0.00042 -0.00021 0.00011 1.79771 A93 1.78221 -0.00009 -0.00029 -0.00077 -0.00111 1.78110 A94 2.25961 0.00006 -0.00155 0.00240 0.00081 2.26042 A95 1.76645 -0.00006 -0.00124 -0.00046 -0.00170 1.76475 A96 2.20276 -0.00002 0.00065 -0.00143 -0.00080 2.20196 A97 1.79246 0.00003 -0.00021 -0.00063 -0.00074 1.79171 A98 1.77573 -0.00006 -0.00004 -0.00107 -0.00102 1.77470 A99 2.24994 0.00011 -0.00045 0.00302 0.00261 2.25254 A100 2.22208 -0.00021 -0.00020 -0.00174 -0.00194 2.22014 A101 1.76833 0.00009 -0.00036 -0.00089 -0.00123 1.76710 A102 2.45589 -0.00007 -0.00165 0.00078 -0.00082 2.45506 A103 2.44837 0.00013 -0.00082 0.00119 0.00047 2.44884 A104 1.57811 0.00011 0.00018 0.00129 0.00156 1.57967 A105 2.44069 0.00010 -0.00038 0.00152 0.00121 2.44190 D1 -0.01899 0.00010 0.00214 0.00198 0.00411 -0.01487 D2 2.08755 0.00005 0.00108 0.00119 0.00229 2.08984 D3 -2.11157 0.00012 0.00193 0.00159 0.00349 -2.10808 D4 -2.08264 -0.00003 -0.00019 0.00009 -0.00003 -2.08267 D5 0.02389 -0.00009 -0.00125 -0.00070 -0.00185 0.02204 D6 2.10795 -0.00002 -0.00040 -0.00030 -0.00065 2.10730 D7 0.36487 0.00008 0.01317 -0.00002 0.01275 0.37762 D8 2.47141 0.00002 0.01211 -0.00082 0.01093 2.48234 D9 -1.72772 0.00010 0.01296 -0.00041 0.01213 -1.71559 D10 2.08082 -0.00002 0.00027 -0.00070 -0.00045 2.08038 D11 -2.09582 -0.00007 -0.00079 -0.00149 -0.00227 -2.09810 D12 -0.01176 0.00000 0.00006 -0.00109 -0.00107 -0.01283 D13 1.02406 -0.00009 -0.00055 0.00087 0.00029 1.02436 D14 -0.98896 -0.00007 -0.00311 -0.00415 -0.00716 -0.99613 D15 2.54304 0.00000 0.00118 -0.00703 -0.00615 2.53689 D16 0.53001 0.00001 -0.00137 -0.01205 -0.01360 0.51641 D17 -1.95468 -0.00008 0.00342 0.00234 0.00636 -1.94832 D18 2.31548 -0.00006 0.00087 -0.00268 -0.00110 2.31438 D19 -0.51930 -0.00004 0.00050 0.01098 0.01132 -0.50798 D20 -2.53232 -0.00002 -0.00205 0.00596 0.00386 -2.52846 D21 0.94903 -0.00010 0.00083 -0.00061 0.00019 0.94922 D22 -0.97234 0.00010 0.00099 0.00197 0.00298 -0.96936 D23 -0.54206 -0.00015 -0.00066 0.00934 0.00898 -0.53308 D24 -2.46343 0.00005 -0.00049 0.01193 0.01178 -2.45165 D25 -1.91116 -0.00011 -0.00234 0.00434 0.00131 -1.90985 D26 2.45065 0.00008 -0.00218 0.00692 0.00411 2.45476 D27 2.51929 -0.00012 -0.00003 -0.00908 -0.00902 2.51027 D28 0.59792 0.00008 0.00013 -0.00650 -0.00622 0.59170 D29 -2.02981 -0.00011 -0.01174 -0.01306 -0.02453 -2.05434 D30 -1.62395 -0.00012 -0.00009 -0.01550 -0.01572 -1.63966 D31 0.36747 0.00002 0.00148 -0.01572 -0.01386 0.35361 D32 2.54679 0.00000 0.00108 -0.00993 -0.00937 2.53742 D33 0.95083 -0.00004 0.00180 0.00005 0.00199 0.95282 D34 -0.94100 0.00008 -0.00119 0.00189 0.00066 -0.94034 D35 2.45367 -0.00005 0.00174 -0.01114 -0.00915 2.44452 D36 0.56185 0.00007 -0.00125 -0.00930 -0.01048 0.55136 D37 -0.60597 -0.00009 0.00133 0.00747 0.00874 -0.59722 D38 -2.49779 0.00002 -0.00166 0.00931 0.00741 -2.49038 D39 -2.60894 -0.00008 0.00052 -0.00642 -0.00586 -2.61480 D40 1.78241 0.00003 -0.00246 -0.00458 -0.00718 1.77523 D41 0.00111 0.00002 -0.00140 -0.00028 -0.00167 -0.00056 D42 3.14145 0.00002 -0.00296 -0.00056 -0.00352 3.13793 D43 3.13796 0.00012 -0.00475 0.00001 -0.00473 3.13322 D44 -0.00489 0.00012 -0.00632 -0.00027 -0.00658 -0.01147 D45 -0.00604 0.00006 -0.00049 -0.00049 -0.00098 -0.00702 D46 -3.14068 0.00006 -0.00128 -0.00079 -0.00207 3.14043 D47 3.14038 -0.00004 0.00293 -0.00079 0.00214 -3.14066 D48 0.00574 -0.00005 0.00213 -0.00109 0.00105 0.00679 D49 1.35264 -0.00004 0.00035 0.00253 0.00291 1.35555 D50 -1.31769 -0.00009 -0.00468 -0.00611 -0.01083 -1.32852 D51 -0.47252 0.00008 0.00583 0.01639 0.02217 -0.45035 D52 3.14033 0.00002 0.00080 0.00775 0.00844 -3.13442 D53 -3.12347 -0.00003 -0.00447 -0.00946 -0.01383 -3.13730 D54 0.48938 -0.00008 -0.00950 -0.01811 -0.02756 0.46181 D55 1.29820 0.00007 0.00126 0.00259 0.00381 1.30201 D56 -1.32097 0.00003 0.00093 -0.00093 -0.00009 -1.32106 D57 3.12603 -0.00005 -0.00525 -0.01147 -0.01660 3.10943 D58 0.50686 -0.00008 -0.00557 -0.01498 -0.02050 0.48636 D59 -0.50420 0.00003 0.00498 0.01433 0.01925 -0.48496 D60 -3.12338 0.00000 0.00465 0.01081 0.01535 -3.10802 D61 1.31677 0.00001 0.00207 0.00243 0.00459 1.32137 D62 -1.30533 -0.00001 -0.00133 -0.00085 -0.00211 -1.30744 D63 -0.50056 0.00006 0.00804 0.01539 0.02342 -0.47714 D64 -3.12266 0.00004 0.00464 0.01211 0.01672 -3.10595 D65 3.12679 -0.00002 -0.00175 -0.01009 -0.01178 3.11502 D66 0.50469 -0.00004 -0.00515 -0.01337 -0.01848 0.48621 D67 0.00285 -0.00005 0.00141 0.00088 0.00230 0.00515 D68 3.13961 0.00005 -0.00132 0.00245 0.00113 3.14074 D69 -3.13744 -0.00005 0.00304 0.00117 0.00421 -3.13323 D70 -0.00068 0.00004 0.00030 0.00274 0.00304 0.00236 D71 -0.00096 -0.00002 0.00500 -0.00324 0.00176 0.00080 D72 3.14073 0.00000 0.00579 -0.00352 0.00227 -3.14018 D73 3.13936 -0.00001 0.00340 -0.00352 -0.00012 3.13924 D74 -0.00213 0.00000 0.00420 -0.00380 0.00039 -0.00174 D75 -1.12563 -0.00003 -0.00379 -0.00966 -0.01349 -1.13912 D76 0.11835 -0.00004 -0.00333 -0.00905 -0.01237 0.10598 D77 1.60008 0.00005 0.00002 -0.00195 -0.00193 1.59815 D78 2.84405 0.00004 0.00048 -0.00134 -0.00080 2.84326 D79 1.10850 0.00006 0.00573 0.01075 0.01661 1.12512 D80 -0.13686 0.00000 0.00576 0.01013 0.01596 -0.12090 D81 -1.61445 0.00000 0.00170 0.00279 0.00453 -1.60992 D82 -2.85981 -0.00007 0.00174 0.00217 0.00387 -2.85593 D83 -0.00184 -0.00001 0.00045 -0.00071 -0.00027 -0.00211 D84 3.13779 0.00006 -0.00062 0.00000 -0.00062 3.13716 D85 -3.13854 -0.00010 0.00322 -0.00230 0.00092 -3.13763 D86 0.00109 -0.00004 0.00215 -0.00159 0.00056 0.00165 D87 -1.09438 -0.00005 -0.00190 -0.00795 -0.00995 -1.10433 D88 0.15027 -0.00001 -0.00225 -0.00814 -0.01041 0.13986 D89 1.58522 0.00003 -0.00195 -0.00438 -0.00640 1.57882 D90 2.82986 0.00007 -0.00230 -0.00458 -0.00686 2.82300 D91 1.07619 0.00009 0.00225 0.00752 0.00981 1.08600 D92 -0.17348 0.00008 0.00272 0.00663 0.00936 -0.16412 D93 -1.60659 0.00006 0.00253 0.00413 0.00666 -1.59993 D94 -2.85626 0.00004 0.00300 0.00324 0.00622 -2.85004 D95 -0.00305 0.00009 -0.00231 -0.00006 -0.00237 -0.00542 D96 3.11696 -0.00005 0.00122 -0.00276 -0.00154 3.11541 D97 3.14048 0.00002 -0.00126 -0.00076 -0.00202 3.13846 D98 -0.02270 -0.00011 0.00227 -0.00346 -0.00119 -0.02389 D99 -1.09327 -0.00003 -0.00407 -0.00748 -0.01154 -1.10480 D100 0.15750 0.00002 -0.00383 -0.00603 -0.00988 0.14762 D101 1.59177 0.00001 -0.00165 -0.00420 -0.00586 1.58591 D102 2.84254 0.00006 -0.00141 -0.00275 -0.00420 2.83833 D103 1.09606 0.00002 0.00314 0.00735 0.01044 1.10649 D104 -0.15113 0.00003 0.00260 0.00668 0.00930 -0.14182 D105 -1.58657 -0.00004 0.00035 0.00390 0.00425 -1.58232 D106 -2.83376 -0.00003 -0.00019 0.00323 0.00312 -2.83064 D107 0.00701 -0.00011 0.00232 0.00066 0.00299 0.01000 D108 -3.14155 -0.00011 0.00312 0.00096 0.00408 -3.13746 D109 -3.11219 0.00003 -0.00135 0.00349 0.00215 -3.11004 D110 0.02244 0.00003 -0.00055 0.00379 0.00324 0.02568 D111 2.71719 0.00001 -0.00624 0.00211 -0.00413 2.71306 D112 -0.44656 -0.00013 -0.00261 -0.00067 -0.00328 -0.44984 D113 -1.76294 0.00010 0.00200 -0.00349 -0.00144 -1.76438 D114 0.89550 0.00003 0.00062 -0.00707 -0.00639 0.88911 D115 0.24390 -0.00001 0.00210 0.00398 0.00600 0.24989 D116 2.90234 -0.00007 0.00072 0.00041 0.00105 2.90338 D117 1.73167 0.00010 0.00124 0.00542 0.00662 1.73829 D118 -0.24574 0.00009 0.00229 0.00800 0.01027 -0.23547 D119 -0.92770 0.00011 0.00245 0.01005 0.01243 -0.91527 D120 -0.25553 0.00005 -0.00096 -0.00358 -0.00447 -0.26000 D121 -2.23294 0.00004 0.00009 -0.00100 -0.00082 -2.23376 D122 -2.91490 0.00005 0.00026 0.00105 0.00134 -2.91356 D123 0.29600 0.00010 0.00058 -0.00250 -0.00183 0.29417 D124 -1.75781 0.00011 0.00132 -0.00358 -0.00223 -1.76004 D125 1.02011 0.00000 0.00080 -0.00232 -0.00155 1.01856 D126 2.20829 -0.00001 0.00044 -0.00114 -0.00080 2.20749 D127 0.15448 0.00000 0.00117 -0.00221 -0.00120 0.15328 D128 2.93240 -0.00011 0.00065 -0.00096 -0.00052 2.93189 D129 1.74655 -0.00004 -0.00044 0.00365 0.00318 1.74973 D130 -0.27440 -0.00005 -0.00168 0.00208 0.00038 -0.27403 D131 -0.98368 -0.00002 -0.00239 0.00205 -0.00041 -0.98409 D132 -0.17565 0.00006 -0.00016 0.00236 0.00230 -0.17335 D133 -2.19660 0.00005 -0.00140 0.00079 -0.00051 -2.19711 D134 -2.90587 0.00008 -0.00210 0.00076 -0.00130 -2.90717 D135 -1.74468 0.00001 0.00065 -0.00446 -0.00398 -1.74866 D136 0.29680 0.00003 -0.00195 -0.00430 -0.00628 0.29052 D137 1.01913 -0.00006 -0.00309 -0.00512 -0.00830 1.01083 D138 0.14622 0.00004 0.00453 -0.00081 0.00366 0.14988 D139 2.18770 0.00006 0.00194 -0.00065 0.00136 2.18906 D140 2.91003 -0.00003 0.00079 -0.00147 -0.00066 2.90937 D141 1.73762 -0.00006 -0.00193 0.00332 0.00151 1.73913 D142 -1.03428 -0.00005 0.00220 0.00184 0.00414 -1.03014 D143 -0.14470 -0.00004 -0.00506 0.00102 -0.00399 -0.14868 D144 -2.91659 -0.00003 -0.00094 -0.00045 -0.00136 -2.91795 D145 -3.14052 -0.00001 -0.00103 -0.00018 -0.00121 3.14145 D146 0.00117 0.00000 -0.00027 -0.00045 -0.00072 0.00044 D147 -0.45973 -0.00008 0.00101 0.00206 0.00300 -0.45672 D148 1.47912 -0.00001 0.00038 -0.00118 -0.00079 1.47832 D149 2.28953 -0.00005 -0.00008 -0.00228 -0.00239 2.28715 D150 -2.30338 -0.00012 -0.00011 0.00323 0.00307 -2.30031 D151 -0.36454 -0.00005 -0.00074 -0.00001 -0.00073 -0.36526 D152 0.44588 -0.00009 -0.00119 -0.00111 -0.00232 0.44356 D153 0.30729 0.00005 0.00037 0.00023 0.00055 0.30784 D154 1.75426 0.00005 0.00111 0.00251 0.00370 1.75796 D155 0.47584 0.00001 -0.00261 -0.00257 -0.00507 0.47077 D156 -2.27994 0.00013 -0.00131 0.00092 -0.00029 -2.28022 D157 2.31405 -0.00010 -0.00068 -0.00277 -0.00339 2.31065 D158 -0.44173 0.00002 0.00062 0.00071 0.00139 -0.44034 D159 -0.30586 0.00007 -0.00131 0.00051 -0.00083 -0.30669 D160 -1.76256 0.00003 -0.00066 -0.00074 -0.00144 -1.76400 D161 -1.07085 -0.00010 0.00049 0.00183 0.00223 -1.06862 D162 1.67078 -0.00017 -0.00075 -0.00114 -0.00201 1.66878 D163 -0.03124 -0.00012 -0.00177 -0.00364 -0.00545 -0.03668 D164 2.30959 0.00003 -0.00151 -0.00076 -0.00244 2.30715 D165 -2.30576 -0.00012 -0.00001 -0.00168 -0.00157 -2.30733 D166 0.03507 0.00003 0.00025 0.00120 0.00143 0.03650 D167 -0.50486 -0.00008 0.00023 -0.00169 -0.00156 -0.50642 D168 1.49330 -0.00002 0.00148 0.00007 0.00155 1.49485 D169 2.29914 -0.00007 0.00191 -0.00084 0.00103 2.30017 D170 -2.35469 -0.00001 -0.00105 -0.00080 -0.00190 -2.35659 D171 -0.35653 0.00005 0.00021 0.00096 0.00121 -0.35532 D172 0.44931 -0.00001 0.00063 0.00005 0.00069 0.44999 D173 0.30518 0.00001 -0.00111 0.00114 0.00002 0.30520 D174 1.74538 0.00005 -0.00091 0.00276 0.00187 1.74725 D175 0.53486 0.00002 -0.00187 0.00140 -0.00042 0.53444 D176 -1.51658 0.00007 -0.00088 -0.00036 -0.00125 -1.51784 D177 -2.31842 0.00013 -0.00079 0.00098 0.00017 -2.31825 D178 2.38117 -0.00004 -0.00029 0.00060 0.00041 2.38158 D179 0.32974 0.00001 0.00070 -0.00116 -0.00043 0.32931 D180 -0.47210 0.00008 0.00080 0.00019 0.00100 -0.47110 D181 -0.28013 -0.00007 -0.00002 0.00091 0.00090 -0.27923 D182 -1.72749 -0.00003 -0.00054 -0.00158 -0.00218 -1.72966 D183 -0.53110 -0.00001 0.00407 -0.00110 0.00298 -0.52812 D184 2.31306 -0.00008 0.00075 -0.00029 0.00052 2.31358 D185 -2.38285 0.00011 0.00300 -0.00024 0.00278 -2.38007 D186 0.46131 0.00005 -0.00031 0.00057 0.00032 0.46163 D187 0.29570 -0.00008 0.00040 -0.00249 -0.00210 0.29360 D188 1.74081 -0.00010 0.00021 -0.00062 -0.00049 1.74032 D189 0.53073 0.00001 -0.00322 0.00067 -0.00259 0.52814 D190 -1.49978 0.00003 -0.00016 0.00040 0.00011 -1.49967 D191 -2.30200 0.00007 -0.00034 0.00147 0.00100 -2.30099 D192 2.38243 -0.00008 -0.00239 -0.00075 -0.00310 2.37934 D193 0.35192 -0.00006 0.00066 -0.00102 -0.00039 0.35153 D194 -0.45029 -0.00003 0.00048 0.00004 0.00050 -0.44979 D195 -0.30478 -0.00001 0.00092 -0.00040 0.00051 -0.30427 D196 -1.74284 -0.00002 -0.00014 -0.00297 -0.00306 -1.74590 D197 -0.01560 0.00000 0.00249 0.00135 0.00387 -0.01173 D198 2.34313 0.00006 -0.00002 0.00354 0.00354 2.34667 D199 -2.35420 -0.00003 0.00157 -0.00217 -0.00058 -2.35479 D200 0.00453 0.00002 -0.00094 0.00002 -0.00091 0.00361 D201 1.16423 0.00011 -0.00246 0.00224 -0.00026 1.16397 D202 -1.68654 0.00010 0.00080 0.00032 0.00106 -1.68549 Item Value Threshold Converged? Maximum Force 0.000869 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.074434 0.001800 NO RMS Displacement 0.012676 0.001200 NO Predicted change in Energy=-3.953900D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.145967 -0.870025 1.932971 2 6 0 0.287216 0.891561 -3.400456 3 52 0 0.688080 0.397270 6.234986 4 6 0 1.143391 0.485505 -4.448679 5 48 0 3.570449 0.486394 6.264695 6 6 0 1.943408 -0.670932 -4.301887 7 48 0 -0.774624 2.880770 6.099177 8 6 0 1.881898 -1.417107 -3.118986 9 48 0 -0.619961 -1.871779 7.445555 10 6 0 1.020247 -1.015273 -2.063933 11 52 0 3.170432 -0.792316 1.748835 12 6 0 0.226652 0.151956 -2.214408 13 52 0 -1.350982 1.626185 1.443212 14 16 0 0.950019 -2.038555 -0.575565 15 52 0 -1.212669 -3.329596 2.824742 16 6 0 1.169794 1.299850 -5.690058 17 52 0 5.069217 2.665790 5.120458 18 8 0 0.497483 2.324991 -5.897578 19 52 0 5.213259 -1.872207 6.379353 20 8 0 2.047119 0.799404 -6.645545 21 48 0 4.145447 -2.632689 3.727742 22 1 0 -0.313686 1.787189 -3.529197 23 48 0 4.023248 1.856017 2.486170 24 1 0 2.596238 -0.973429 -5.113560 25 1 0 2.489324 -2.308994 -2.998384 26 52 0 -3.641213 2.997623 5.982193 27 52 0 0.307964 5.239658 4.863244 28 1 0 -0.432168 0.468919 -1.411491 29 52 0 0.623938 -4.455413 7.628792 30 52 0 -3.470267 -2.205329 7.452940 31 1 0 2.036360 1.364603 -7.451543 32 48 0 0.396243 3.726840 2.310836 33 48 0 -3.463158 1.581657 3.389701 34 48 0 -3.325629 -2.357648 4.499112 35 48 0 0.628362 -4.530142 4.664498 36 48 0 3.056640 4.586138 4.358580 37 48 0 3.332916 -4.020111 6.782228 38 52 0 3.064582 4.331745 1.375299 39 52 0 3.352435 -5.370367 4.123633 40 48 0 -4.490567 0.280528 6.423288 41 52 0 -5.418400 -0.517681 3.714031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.618593 0.000000 3 Te 4.517439 9.656436 0.000000 4 C 6.599831 1.413042 10.693727 0.000000 5 Cd 5.686017 10.215622 2.883900 10.984853 0.000000 6 C 6.491833 2.448864 10.665018 1.413833 10.753573 7 Cd 5.680952 9.763580 2.885432 10.985142 4.963878 8 C 5.369825 2.819962 9.602810 2.435859 9.722551 9 Cd 5.654975 11.229202 2.885313 12.253122 4.951257 10 C 4.093984 2.441238 8.424825 2.820374 8.838812 11 Te 3.031062 6.137066 5.263340 6.644615 4.710426 12 C 4.272201 1.399069 8.465539 2.437957 9.120746 13 Te 2.951573 5.165703 5.350617 6.499032 6.983287 14 S 2.881790 4.123700 7.237780 4.627017 7.747979 15 Te 2.947989 7.669480 5.397420 8.544511 7.019493 16 C 7.991693 2.487554 11.968851 1.484883 12.220515 17 Te 6.848390 9.930830 5.057936 10.570436 2.881901 18 O 8.464584 2.886962 12.286234 2.429035 12.678503 19 Te 6.815580 11.293758 5.064446 11.805461 2.876625 20 O 8.943842 3.692743 12.958271 2.396138 13.003569 21 Cd 4.724832 8.838410 5.236442 9.251451 4.061458 22 H 6.091580 1.086189 9.913359 2.159375 10.615974 23 Cd 4.771860 7.038500 5.225411 7.633086 4.044521 24 H 7.461107 3.427024 11.589193 2.163636 11.512814 25 H 5.646257 3.905700 9.788946 3.424050 9.735896 26 Te 6.760002 10.387596 5.056532 11.747606 7.641606 27 Te 6.777977 9.337833 5.047265 10.488652 5.933076 28 H 3.648621 2.156878 7.728434 3.421574 8.657083 29 Te 6.747284 12.261641 5.049291 13.059395 5.913049 30 Te 6.732774 11.895613 5.054580 13.045112 7.630792 31 H 9.830374 4.437857 13.786757 3.253828 13.829673 32 Cd 4.619154 6.377268 5.154625 7.533626 6.017398 33 Cd 4.599846 7.787668 5.170222 9.157622 7.677032 34 Cd 4.566189 9.274329 5.168433 10.398010 7.665622 35 Cd 4.592429 9.723926 5.171981 10.414988 6.031761 36 Cd 6.642689 9.028968 5.165035 9.901693 4.550293 37 Cd 6.602650 11.708453 5.177634 12.297474 4.542340 38 Te 5.990636 6.508184 6.689127 7.239009 6.240899 39 Te 5.944200 10.257642 6.694941 10.613936 6.239658 40 Cd 6.556231 10.941047 5.183383 12.246761 8.065203 41 Te 5.853076 9.227998 6.669441 10.521089 9.397524 6 7 8 9 10 6 C 0.000000 7 Cd 11.321857 0.000000 8 C 1.399934 10.512059 0.000000 9 Cd 12.083679 4.942001 10.866257 0.000000 10 C 2.445248 9.221555 1.420229 9.687840 0.000000 11 Te 6.175076 6.926797 5.074087 6.927116 4.382945 12 C 2.825238 8.807081 2.453581 9.905914 1.419457 13 Te 7.009702 4.856355 6.366065 6.985576 4.989999 14 S 4.091784 8.469140 2.779134 8.175024 1.807562 15 Te 8.235179 7.034376 6.968634 4.881439 5.851594 16 C 2.531695 12.052641 3.807802 13.631097 4.304758 17 Te 10.473060 5.929131 9.732290 7.639526 9.031050 18 O 3.689510 12.076807 4.862147 14.032133 5.111504 19 Te 11.234940 7.650100 10.075888 5.929860 9.465980 20 O 2.768641 13.218255 4.168553 14.587928 5.033754 21 Cd 8.554088 7.760737 7.312932 6.091817 6.776903 22 H 3.425476 9.701236 3.905941 11.572685 3.432225 23 Cd 7.535843 6.092907 6.834946 7.749281 6.161636 24 H 1.084667 12.326518 2.164592 12.995474 3.433034 25 H 2.163421 10.970534 1.085805 10.905718 2.169124 26 Te 12.264119 2.871354 11.525018 5.914429 10.127817 27 Te 11.027665 2.874697 10.512173 7.622461 9.360411 28 H 3.911140 7.895849 3.439119 9.163045 2.176699 29 Te 12.585881 7.623337 11.239595 2.873330 10.292743 30 Te 13.032199 5.913338 11.875714 2.869766 10.590176 31 H 3.751316 13.922012 5.151002 15.474293 5.976841 32 Cd 8.090873 4.054417 7.625636 7.664369 6.481946 33 Cd 9.667763 4.032018 8.940090 6.038207 7.522439 34 Cd 10.395449 6.042256 9.275687 4.029670 7.985122 35 Cd 9.849818 7.677779 8.476141 4.044685 7.601294 36 Cd 10.192143 4.540545 9.660899 8.046832 8.761928 37 Cd 11.662133 8.059814 10.339977 4.547589 9.624555 38 Te 7.649461 6.257784 7.392336 9.429082 6.678190 39 Te 9.749842 9.434863 8.381304 6.249417 7.917823 40 Cd 12.543153 4.546926 11.599365 4.545222 10.202014 41 Te 10.884606 6.229209 10.039593 6.227590 8.665370 11 12 13 14 15 11 Te 0.000000 12 C 5.026409 0.000000 13 Te 5.136705 4.247407 0.000000 14 S 3.447634 2.829735 4.774974 0.000000 15 Te 5.177542 6.291731 5.146603 4.231559 0.000000 16 C 7.982283 3.779858 7.572606 6.111570 9.980467 17 Te 5.189578 9.141666 7.471403 8.458329 8.982041 18 O 8.679279 4.284994 7.602128 6.897039 10.534602 19 Te 5.175036 10.139833 8.927121 8.159275 7.486774 20 O 8.617483 4.834073 8.812414 6.789867 10.833337 21 Cd 2.872925 7.643320 7.319004 5.392792 5.478184 22 H 6.830121 2.166708 5.082003 4.995719 8.207448 23 Cd 2.878303 6.278009 5.479318 5.829807 7.376995 24 H 6.888757 3.909797 8.082685 4.943474 9.114600 25 H 5.029941 3.433741 7.068335 2.883167 6.975326 26 Te 8.870371 9.499603 5.265771 9.457626 7.476699 27 Te 7.367360 8.716908 5.244607 9.108527 8.938676 28 H 4.955513 1.085903 3.214469 2.982724 5.743133 29 Te 7.380840 10.875397 8.896490 8.559147 5.264930 30 Te 8.867486 10.615160 7.435637 9.166440 5.270763 31 H 9.517635 5.672137 9.521511 7.748593 11.755583 32 Cd 5.332424 5.769436 2.866761 6.471302 7.255756 33 Cd 7.234135 6.860377 2.872645 6.950208 5.431785 34 Cd 7.225863 7.999260 5.395246 6.643442 2.865798 35 Cd 5.379085 8.330832 7.224601 5.811173 2.866254 36 Cd 5.979255 8.418728 6.057048 8.524682 9.123514 37 Cd 5.981647 10.392039 9.073293 7.983851 6.066370 38 Te 5.138748 6.197619 5.178983 6.989847 8.893363 39 Te 5.160556 8.968686 8.846385 6.241397 5.166434 40 Cd 9.038385 9.842686 6.038952 9.163081 6.060292 41 Te 8.815070 8.213489 5.128028 7.827544 5.136719 16 17 18 19 20 16 C 0.000000 17 Te 11.573182 0.000000 18 O 1.243375 11.933733 0.000000 19 Te 13.118012 4.711579 13.805000 0.000000 20 O 1.390359 12.290455 2.299618 13.667842 0.000000 21 Cd 10.630820 5.555798 11.425105 2.957972 11.125975 22 H 2.665996 10.225659 2.560557 11.921311 4.032461 23 Cd 8.677686 2.947754 9.107040 5.520204 9.402645 24 H 2.744975 11.139779 3.987359 11.821322 2.406542 25 H 4.691484 9.865086 5.817780 9.775099 4.812428 26 Te 12.738512 8.759241 12.598023 10.113093 14.023161 27 Te 11.297656 5.418532 11.150179 8.771495 12.457638 28 H 4.643584 8.818040 4.943099 9.901968 5.800983 29 Te 14.519393 8.761494 15.131178 5.412570 15.277278 30 Te 14.372017 10.104012 14.645927 8.755980 15.434936 31 H 1.964168 12.997942 2.388576 14.555525 0.984479 32 Cd 8.396605 5.554862 8.327874 8.432425 9.566192 33 Cd 10.197338 8.773385 10.123871 9.805478 11.475244 34 Cd 11.722001 9.802778 12.026406 8.756916 12.768585 35 Cd 11.895327 8.468207 12.592356 5.570155 12.583084 36 Cd 10.739414 2.884208 10.809757 7.102446 11.681150 37 Cd 13.730951 7.104752 14.459511 2.882966 14.324318 38 Te 7.918452 4.562914 7.969428 8.255082 8.823072 39 Te 12.065001 8.277730 12.953530 4.559393 12.479788 40 Cd 13.409395 9.938627 13.448576 9.939840 14.622071 41 Te 11.625172 11.050006 11.638792 11.044041 12.837036 21 22 23 24 25 21 Cd 0.000000 22 H 9.595955 0.000000 23 Cd 4.658854 7.416089 0.000000 24 H 9.128079 4.312642 8.233956 0.000000 25 H 6.934573 4.991727 7.055535 2.503824 0.000000 26 Te 9.869906 10.149095 8.501142 13.333821 12.099357 27 Te 8.831166 9.096101 5.559033 11.973942 11.115110 28 H 7.548924 2.497309 6.080011 4.995691 4.332453 29 Te 5.562512 12.819904 8.822473 13.355962 11.001075 30 Te 8.488748 12.104195 9.864893 14.008461 12.031527 31 H 12.058317 4.591960 10.146297 3.353509 5.790605 32 Cd 7.517165 6.194532 4.084836 9.058376 8.306630 33 Cd 8.704359 7.604772 7.545722 10.749428 9.559123 34 Cd 7.515826 9.523928 8.707061 11.374886 9.488334 35 Cd 4.104598 10.389070 7.553370 10.589295 8.192463 36 Cd 7.327682 9.022763 3.448740 10.992825 10.098991 37 Cd 3.451816 12.383373 7.311742 12.301819 9.964936 38 Te 7.430047 6.476229 2.877899 8.394612 7.972417 39 Te 2.877581 11.101209 7.439886 10.258198 7.800006 40 Cd 9.504396 10.898088 9.511473 13.597576 12.008014 41 Te 9.794929 9.156139 9.812584 11.931827 10.526035 26 27 28 29 30 26 Te 0.000000 27 Te 4.677047 0.000000 28 H 8.447418 7.917073 0.000000 29 Te 8.743600 10.086749 10.348484 0.000000 30 Te 5.409531 8.741246 9.744731 4.675074 0.000000 31 H 14.675382 13.025259 6.586206 16.226029 16.285299 32 Cd 5.505604 2.968366 5.015579 9.761238 8.751101 33 Cd 2.959337 5.456524 5.785890 8.433295 5.554388 34 Cd 5.565793 8.429392 7.162180 5.458443 2.961287 35 Cd 8.754019 9.777073 7.939332 2.965239 5.475301 36 Cd 7.072534 2.870017 7.900443 9.917760 9.914616 37 Cd 9.926083 9.928553 10.072948 2.871362 7.072947 38 Te 8.244455 4.537512 5.908881 11.057896 11.062338 39 Te 11.062939 11.062932 8.891461 4.535194 8.225024 40 Cd 2.880724 7.074786 8.825523 7.073933 2.877617 41 Te 4.545362 8.201151 7.218508 8.206153 4.541236 31 32 33 34 35 31 H 0.000000 32 Cd 10.177140 0.000000 33 Cd 12.158305 4.545408 0.000000 34 Cd 13.617056 7.460689 4.094854 0.000000 35 Cd 13.547285 8.589026 7.464565 4.514547 0.000000 36 Cd 12.284066 3.465453 7.243853 9.432353 9.439104 37 Cd 15.273390 9.414491 9.437990 7.232747 3.472682 38 Te 9.368794 2.891569 7.364251 9.764271 9.761508 39 Te 13.456469 9.735732 9.763278 7.335803 2.901566 40 Cd 15.371627 7.257426 3.457044 3.466916 7.241500 41 Te 13.556787 7.334506 2.887106 2.895086 7.318919 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.945274 0.000000 38 Te 2.994119 9.952909 0.000000 39 Te 9.963668 2.981895 10.087971 0.000000 40 Cd 8.930937 8.934831 9.948609 9.936483 0.000000 41 Te 9.914168 9.912940 10.047267 10.032143 2.972892 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.576381 0.000788 2.282781 2 6 0 -5.003520 0.830660 5.641402 3 52 0 0.842894 0.061666 -2.005483 4 6 0 -5.678380 -0.095395 6.468247 5 48 0 -0.361163 -2.415725 -2.859682 6 6 0 -5.101642 -1.358477 6.734557 7 48 0 -0.392942 2.547590 -2.791997 8 6 0 -3.857962 -1.688558 6.183084 9 48 0 3.673540 0.082287 -1.446866 10 6 0 -3.173923 -0.759889 5.354402 11 52 0 -1.955180 -2.602408 1.568903 12 6 0 -3.762985 0.502880 5.083703 13 52 0 -2.015308 2.529384 1.785315 14 16 0 -1.552674 -1.222420 4.702560 15 52 0 2.221130 -0.020848 3.212352 16 6 0 -6.990175 0.299529 7.041055 17 52 0 -3.166564 -2.647816 -3.477106 18 8 0 -7.561726 1.388402 6.857568 19 52 0 0.702117 -4.998146 -2.170109 20 8 0 -7.552769 -0.692520 7.836307 21 48 0 0.107822 -4.384208 0.661761 22 1 0 -5.466546 1.792821 5.442251 23 48 0 -3.724847 -2.077203 -0.639506 24 1 0 -5.628508 -2.060907 7.371352 25 1 0 -3.404968 -2.654457 6.385096 26 52 0 0.608841 5.112708 -1.978809 27 52 0 -3.210934 2.768127 -3.315605 28 1 0 -3.249014 1.217727 4.448083 29 52 0 5.095539 -2.261782 -0.587051 30 52 0 5.058158 2.412405 -0.504029 31 1 0 -8.418876 -0.394024 8.196802 32 48 0 -3.683415 2.004549 -0.486310 33 48 0 0.008697 4.318357 0.808036 34 48 0 3.371717 2.266874 1.925778 35 48 0 3.404835 -2.246897 1.848916 36 48 0 -4.153601 0.057338 -3.314148 37 48 0 3.203300 -4.403414 -0.865552 38 52 0 -5.730696 -0.017640 -0.770155 39 52 0 2.581916 -5.026059 1.983640 40 48 0 3.117689 4.529261 -0.688908 41 52 0 2.459744 5.003587 2.171198 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0102160 0.0097864 0.0079334 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3906.8881423030 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15865 LenP2D= 42234. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7608 S= 0.5054 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) = -1160.85021479 A.U. after 14 cycles Convg = 0.5078D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7607 S= 0.5053 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7607, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15865 LenP2D= 42234. 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 0.000141261 0.000662685 0.000036456 2 6 -0.000511802 0.001196972 0.000826819 3 52 0.000017353 0.000200961 0.000781233 4 6 0.000247075 -0.000227074 -0.000619161 5 48 -0.000392630 -0.000043739 -0.000160809 6 6 0.000401172 -0.000921249 -0.000465928 7 48 0.000267300 -0.000415104 -0.000169921 8 6 0.000150128 -0.000248004 -0.000705834 9 48 0.000297630 0.000213273 -0.000240783 10 6 0.000220495 -0.000057439 0.001284548 11 52 -0.000039578 -0.000218326 -0.000017168 12 6 -0.000430258 0.000105785 0.000244173 13 52 -0.000062035 -0.000128446 -0.000433054 14 16 0.000060973 0.000046183 -0.000746039 15 52 -0.000043389 -0.000275515 -0.000101692 16 6 0.000678893 -0.000173279 -0.000509454 17 52 0.000194042 0.000024921 0.000450630 18 8 -0.000334136 0.000352290 0.000085767 19 52 0.000215792 0.000247582 0.000172338 20 8 -0.000124313 0.000393725 -0.000334790 21 48 -0.000087617 -0.000271631 -0.000154422 22 1 -0.000187094 -0.000395279 -0.000022526 23 48 -0.000223763 -0.000095464 -0.000556941 24 1 0.000000774 0.000101934 0.000162145 25 1 -0.000045857 0.000124950 -0.000004985 26 52 0.000008254 0.000249620 0.000132398 27 52 -0.000086284 0.000090645 0.000084504 28 1 0.000010319 -0.000093208 -0.000120702 29 52 -0.000238055 -0.000084546 0.000296253 30 52 -0.000146655 -0.000100510 0.000414528 31 1 -0.000004825 -0.000389847 0.000600014 32 48 -0.000306214 0.000220366 0.000239747 33 48 0.000021655 -0.000062587 -0.000221682 34 48 -0.000032268 -0.000095516 -0.000187599 35 48 0.000102356 0.000013504 -0.000156658 36 48 0.000125395 -0.000035620 -0.000149489 37 48 0.000052748 0.000040308 0.000080899 38 52 0.000090819 -0.000168370 0.000222521 39 52 -0.000154878 0.000271116 -0.000116944 40 48 0.000093135 0.000037108 0.000263325 41 52 0.000054080 -0.000093176 -0.000181713 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284548 RMS 0.000329840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001362191 RMS 0.000148492 Search for a local minimum. Step number 41 out of a maximum of 100 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 41 DE= -4.71D-05 DEPred=-3.95D-05 R= 1.19D+00 SS= 1.41D+00 RLast= 1.48D-01 DXNew= 2.0642D+00 4.4438D-01 Trust test= 1.19D+00 RLast= 1.48D-01 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 0 1 0 -1 0 1 -1 1 -1 1 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00055 0.00259 0.00281 0.00385 0.00709 Eigenvalues --- 0.00855 0.01061 0.01238 0.01309 0.01368 Eigenvalues --- 0.01431 0.01497 0.01580 0.01691 0.01815 Eigenvalues --- 0.01994 0.02081 0.02172 0.02236 0.02282 Eigenvalues --- 0.02449 0.02538 0.02582 0.02651 0.02748 Eigenvalues --- 0.02832 0.02889 0.02916 0.03221 0.03288 Eigenvalues --- 0.03467 0.03510 0.03763 0.04587 0.05016 Eigenvalues --- 0.05285 0.05503 0.05616 0.05784 0.05901 Eigenvalues --- 0.06211 0.06336 0.06381 0.06485 0.06640 Eigenvalues --- 0.06728 0.06750 0.06832 0.06864 0.06922 Eigenvalues --- 0.07137 0.07189 0.07271 0.07489 0.07514 Eigenvalues --- 0.07561 0.07618 0.07675 0.07757 0.07838 Eigenvalues --- 0.07956 0.08141 0.08216 0.08237 0.08266 Eigenvalues --- 0.08498 0.08569 0.08628 0.08954 0.09257 Eigenvalues --- 0.09411 0.09749 0.09847 0.09985 0.10421 Eigenvalues --- 0.10967 0.11436 0.12161 0.12278 0.12471 Eigenvalues --- 0.12834 0.14591 0.14882 0.15182 0.15318 Eigenvalues --- 0.15819 0.16010 0.16039 0.16085 0.16214 Eigenvalues --- 0.16540 0.17549 0.20996 0.21911 0.22167 Eigenvalues --- 0.23427 0.24304 0.24732 0.25171 0.25440 Eigenvalues --- 0.25667 0.27635 0.27796 0.28544 0.28783 Eigenvalues --- 0.29598 0.33378 0.36630 0.37015 0.37207 Eigenvalues --- 0.37243 0.37656 0.43755 0.45618 0.55790 Eigenvalues --- 0.65197 0.86474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-1.59542953D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41385 -0.01750 -0.52802 0.17930 -0.04763 Iteration 1 RMS(Cart)= 0.01630599 RMS(Int)= 0.00016028 Iteration 2 RMS(Cart)= 0.00016549 RMS(Int)= 0.00011718 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011718 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 8.53672 0.00040 0.06071 0.10264 0.16318 8.69991 R2 5.72788 -0.00019 0.00200 0.00234 0.00444 5.73232 R3 5.57766 -0.00003 -0.00423 -0.00210 -0.00625 5.57141 R4 5.44579 0.00039 -0.01185 -0.01620 -0.02805 5.41774 R5 5.57089 0.00030 0.00180 0.00298 0.00489 5.57579 R6 2.67026 0.00136 -0.00094 -0.00006 -0.00100 2.66926 R7 2.64386 0.00025 0.00006 -0.00053 -0.00047 2.64339 R8 2.05260 -0.00022 0.00010 -0.00024 -0.00014 2.05246 R9 5.44978 -0.00031 0.00029 -0.00446 -0.00392 5.44586 R10 5.45268 -0.00033 -0.00001 -0.00525 -0.00496 5.44772 R11 5.45245 -0.00023 -0.00029 -0.00420 -0.00429 5.44816 R12 2.67176 0.00061 -0.00063 -0.00003 -0.00066 2.67110 R13 2.80602 0.00024 -0.00029 0.00051 0.00022 2.80625 R14 5.44600 -0.00008 0.00066 0.00049 0.00117 5.44717 R15 5.43603 -0.00006 0.00102 0.00036 0.00138 5.43741 R16 2.64549 -0.00004 0.00024 -0.00020 0.00004 2.64553 R17 2.04972 -0.00015 0.00010 -0.00022 -0.00012 2.04961 R18 5.42607 0.00001 -0.00007 0.00044 0.00038 5.42645 R19 5.43239 0.00001 0.00153 0.00046 0.00204 5.43443 R20 2.68384 0.00084 -0.00088 0.00042 -0.00045 2.68339 R21 2.05187 -0.00013 -0.00003 -0.00009 -0.00012 2.05176 R22 5.42981 -0.00003 0.00020 0.00031 0.00051 5.43031 R23 5.42307 0.00008 -0.00059 0.00089 0.00033 5.42340 R24 2.68238 0.00038 -0.00028 0.00022 -0.00006 2.68233 R25 3.41580 -0.00047 0.00184 -0.00028 0.00156 3.41736 R26 5.42904 -0.00002 -0.00041 0.00013 -0.00025 5.42880 R27 5.43920 -0.00007 0.00086 -0.00012 0.00073 5.43994 R28 2.05206 -0.00012 0.00003 -0.00012 -0.00009 2.05197 R29 5.41739 0.00008 -0.00040 0.00136 0.00095 5.41834 R30 5.42851 0.00001 -0.00062 0.00080 0.00020 5.42872 R31 5.41557 0.00004 -0.00070 0.00016 -0.00056 5.41501 R32 5.41643 -0.00003 -0.00151 -0.00064 -0.00214 5.41429 R33 2.34964 0.00046 -0.00025 0.00016 -0.00009 2.34955 R34 2.62740 -0.00027 0.00049 0.00002 0.00051 2.62790 R35 5.57045 0.00036 -0.00908 -0.00008 -0.00914 5.56131 R36 5.45036 0.00002 0.00088 0.00054 0.00127 5.45164 R37 5.58976 0.00029 -0.00529 0.00004 -0.00520 5.58455 R38 5.44802 0.00008 -0.00048 0.00055 -0.00006 5.44795 R39 1.86040 -0.00071 0.00038 -0.00036 0.00002 1.86042 R40 5.43784 -0.00023 0.00152 -0.00219 -0.00067 5.43717 R41 7.71922 0.00014 0.01154 0.00708 0.01846 7.73768 R42 5.43844 -0.00018 0.00095 -0.00094 0.00006 5.43850 R43 5.59234 0.00038 -0.00103 0.00067 -0.00033 5.59201 R44 5.44378 0.00002 -0.00135 -0.00004 -0.00153 5.44225 R45 5.60940 -0.00008 -0.00422 -0.00068 -0.00488 5.60452 R46 5.42355 0.00013 -0.00092 0.00029 -0.00077 5.42277 R47 5.60349 0.00026 -0.00217 0.00063 -0.00151 5.60198 R48 5.42609 0.00013 -0.00278 -0.00028 -0.00319 5.42289 R49 5.59602 0.00046 -0.00497 0.00077 -0.00419 5.59183 R50 5.43791 -0.00003 -0.00142 -0.00066 -0.00221 5.43570 R51 5.46427 0.00003 0.00001 0.00067 0.00072 5.46500 R52 7.73815 0.00015 0.00230 0.00298 0.00515 7.74330 R53 5.45584 -0.00001 0.00062 -0.00063 0.00002 5.45586 R54 5.47092 -0.00007 0.00200 -0.00047 0.00157 5.47249 R55 5.48317 -0.00014 0.00338 -0.00015 0.00322 5.48638 A1 1.50166 0.00004 -0.00350 -0.00745 -0.01097 1.49069 A2 1.55242 0.00008 -0.00060 -0.00387 -0.00453 1.54790 A3 2.71225 -0.00006 -0.00426 -0.00735 -0.01163 2.70062 A4 1.57208 -0.00005 -0.00440 -0.00593 -0.01038 1.56170 A5 2.06497 0.00010 0.00333 0.00091 0.00399 2.06896 A6 1.24413 -0.00010 0.00117 0.00006 0.00130 1.24543 A7 2.09397 -0.00010 -0.00382 -0.00317 -0.00730 2.08667 A8 1.91771 -0.00002 0.00753 0.00871 0.01630 1.93401 A9 2.12006 0.00001 0.00008 0.00057 0.00038 2.12044 A10 1.62442 0.00002 -0.00094 0.00666 0.00553 1.62995 A11 2.09808 -0.00015 0.00008 -0.00001 0.00007 2.09815 A12 2.07627 0.00018 -0.00022 -0.00005 -0.00028 2.07600 A13 2.10880 -0.00003 0.00013 0.00007 0.00020 2.10901 A14 1.70966 -0.00005 -0.00918 -0.01019 -0.01928 1.69038 A15 1.70702 -0.00007 -0.00738 -0.01026 -0.01754 1.68948 A16 1.69566 0.00004 -0.00611 -0.00888 -0.01489 1.68077 A17 2.07207 -0.00003 0.00266 0.00421 0.00595 2.07802 A18 2.06359 -0.00001 0.00428 0.00446 0.00785 2.07143 A19 2.05647 0.00007 0.00428 0.00451 0.00800 2.06447 A20 2.09541 0.00011 0.00002 0.00033 0.00034 2.09575 A21 2.06388 -0.00001 0.00003 -0.00038 -0.00035 2.06353 A22 2.12388 -0.00011 -0.00005 0.00005 0.00001 2.12389 A23 2.14013 0.00006 0.00122 0.00196 0.00331 2.14344 A24 2.14821 0.00011 -0.00018 0.00156 0.00132 2.14953 A25 1.91652 -0.00015 0.00254 -0.00004 0.00216 1.91867 A26 2.09305 -0.00023 0.00024 -0.00025 -0.00001 2.09304 A27 2.08402 0.00012 -0.00018 -0.00019 -0.00037 2.08365 A28 2.10610 0.00011 -0.00007 0.00045 0.00038 2.10648 A29 2.14484 0.00001 -0.00047 0.00146 0.00110 2.14594 A30 2.13601 0.00012 0.00055 0.00168 0.00239 2.13840 A31 1.90187 -0.00009 0.00092 -0.00080 -0.00020 1.90166 A32 2.09851 0.00024 -0.00046 0.00003 -0.00044 2.09807 A33 2.10260 -0.00012 -0.00005 0.00009 0.00005 2.10265 A34 2.08208 -0.00011 0.00051 -0.00012 0.00039 2.08247 A35 2.13841 0.00008 0.00106 0.00193 0.00304 2.14146 A36 2.14451 0.00005 -0.00020 0.00147 0.00140 2.14591 A37 1.90213 -0.00010 0.00120 -0.00115 -0.00022 1.90191 A38 2.08645 0.00007 0.00041 -0.00004 0.00037 2.08682 A39 2.06586 -0.00004 -0.00043 -0.00052 -0.00095 2.06491 A40 2.13068 -0.00004 0.00004 0.00056 0.00060 2.13128 A41 1.85498 0.00008 0.00516 0.00595 0.01111 1.86609 A42 1.87934 -0.00011 0.00061 0.00420 0.00474 1.88408 A43 1.88852 -0.00003 0.00226 0.00063 0.00269 1.89121 A44 2.09482 -0.00004 -0.00029 -0.00002 -0.00032 2.09451 A45 2.09299 0.00003 -0.00009 -0.00019 -0.00029 2.09270 A46 2.09536 0.00001 0.00039 0.00021 0.00060 2.09596 A47 1.83422 -0.00004 0.00067 0.00171 0.00237 1.83659 A48 1.82076 -0.00006 0.00067 0.00198 0.00272 1.82348 A49 1.82804 -0.00010 -0.00219 -0.00308 -0.00543 1.82261 A50 2.09215 0.00004 -0.00390 -0.00388 -0.00778 2.08436 A51 1.80655 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-0.27819 D182 -1.72966 -0.00004 -0.00324 -0.00046 -0.00373 -1.73340 D183 -0.52812 -0.00007 0.00343 -0.00237 0.00100 -0.52712 D184 2.31358 -0.00007 0.00054 -0.00003 0.00043 2.31402 D185 -2.38007 0.00004 0.00299 -0.00137 0.00159 -2.37849 D186 0.46163 0.00004 0.00010 0.00097 0.00102 0.46264 D187 0.29360 -0.00004 0.00006 -0.00476 -0.00468 0.28892 D188 1.74032 -0.00005 0.00078 -0.00270 -0.00192 1.73840 D189 0.52814 0.00001 -0.00266 0.00083 -0.00181 0.52633 D190 -1.49967 0.00005 -0.00002 0.00036 0.00045 -1.49922 D191 -2.30099 0.00004 0.00013 0.00104 0.00126 -2.29974 D192 2.37934 -0.00011 -0.00277 -0.00056 -0.00333 2.37600 D193 0.35153 -0.00008 -0.00013 -0.00103 -0.00107 0.35046 D194 -0.44979 -0.00009 0.00002 -0.00035 -0.00026 -0.45006 D195 -0.30427 0.00010 0.00334 0.00261 0.00591 -0.29836 D196 -1.74590 0.00009 0.00065 -0.00014 0.00050 -1.74540 D197 -0.01173 -0.00001 0.00325 0.00135 0.00459 -0.00714 D198 2.34667 0.00000 0.00205 0.00311 0.00516 2.35183 D199 -2.35479 0.00004 0.00032 -0.00157 -0.00126 -2.35605 D200 0.00361 0.00004 -0.00088 0.00019 -0.00069 0.00292 D201 1.16397 0.00008 -0.00094 0.00167 0.00071 1.16468 D202 -1.68549 0.00003 0.00115 -0.00129 -0.00015 -1.68564 Item Value Threshold Converged? Maximum Force 0.001362 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.099771 0.001800 NO RMS Displacement 0.016248 0.001200 NO Predicted change in Energy=-4.204429D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.121093 -0.871845 1.904325 2 6 0 0.310313 0.901724 -3.394336 3 52 0 0.695045 0.412985 6.287783 4 6 0 1.161430 0.488626 -4.443213 5 48 0 3.575544 0.491157 6.248800 6 6 0 1.945229 -0.679046 -4.301312 7 48 0 -0.775406 2.886461 6.113804 8 6 0 1.874062 -1.428737 -3.121156 9 48 0 -0.611471 -1.873435 7.461341 10 6 0 1.016896 -1.019816 -2.065497 11 52 0 3.149065 -0.794336 1.740087 12 6 0 0.238469 0.158081 -2.211738 13 52 0 -1.379205 1.623362 1.440305 14 16 0 0.934528 -2.048320 -0.580351 15 52 0 -1.223957 -3.329809 2.829078 16 6 0 1.199584 1.308146 -5.681017 17 52 0 5.063327 2.668415 5.084768 18 8 0 0.544648 2.345553 -5.882786 19 52 0 5.215625 -1.870554 6.356613 20 8 0 2.066210 0.797062 -6.641015 21 48 0 4.140630 -2.633500 3.711692 22 1 0 -0.277616 1.806294 -3.519777 23 48 0 4.008989 1.856981 2.459753 24 1 0 2.593337 -0.987052 -5.114611 25 1 0 2.470537 -2.328295 -3.003471 26 52 0 -3.642658 2.994377 5.999578 27 52 0 0.298893 5.238508 4.855298 28 1 0 -0.418227 0.479788 -1.409029 29 52 0 0.634659 -4.457432 7.627742 30 52 0 -3.461609 -2.209942 7.467678 31 1 0 2.063413 1.365844 -7.444569 32 48 0 0.368644 3.725118 2.305658 33 48 0 -3.473097 1.578620 3.406602 34 48 0 -3.329433 -2.363429 4.515548 35 48 0 0.620911 -4.528859 4.664194 36 48 0 3.043377 4.585029 4.330489 37 48 0 3.337666 -4.018549 6.769753 38 52 0 3.031471 4.326340 1.351054 39 52 0 3.344229 -5.369335 4.110919 40 48 0 -4.484566 0.276650 6.445729 41 52 0 -5.425580 -0.521831 3.740287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.590811 0.000000 3 Te 4.603793 9.702078 0.000000 4 C 6.574528 1.412513 10.741392 0.000000 5 Cd 5.715370 10.189228 2.881823 10.961162 0.000000 6 C 6.471057 2.448344 10.718415 1.413483 10.739281 7 Cd 5.713867 9.773571 2.882807 10.997797 4.968548 8 C 5.351495 2.819749 9.659718 2.435561 9.714788 9 Cd 5.693879 11.242639 2.883044 12.265436 4.959098 10 C 4.072327 2.440776 8.481379 2.819542 8.829341 11 Te 3.033413 6.107163 5.306729 6.620414 4.707745 12 C 4.244585 1.398822 8.515591 2.437334 9.100973 13 Te 2.948265 5.171942 5.409766 6.508320 6.996645 14 S 2.866947 4.124429 7.299769 4.627016 7.749916 15 Te 2.950579 7.680543 5.445522 8.553170 7.023495 16 C 7.965734 2.486944 12.012828 1.485001 12.191521 17 Te 6.861073 9.879653 5.061234 10.524196 2.882519 18 O 8.436240 2.886509 12.323967 2.429191 12.641221 19 Te 6.839191 11.261821 5.065070 11.774483 2.877354 20 O 8.921411 3.692568 13.006976 2.396685 12.981487 21 Cd 4.746228 8.812762 5.271563 9.226363 4.064446 22 H 6.062366 1.086114 9.953673 2.158665 10.583077 23 Cd 4.782334 6.990213 5.265088 7.591569 4.050953 24 H 7.442495 3.426225 11.643806 2.163044 11.501171 25 H 5.632726 3.905428 9.848573 3.423691 9.735238 26 Te 6.773816 10.404364 5.055918 11.764775 7.643995 27 Te 6.787950 9.320102 5.049219 10.477006 5.934276 28 H 3.618852 2.156443 7.777194 3.420770 8.636705 29 Te 6.773307 12.260178 5.051743 13.055609 5.919360 30 Te 6.751085 11.911894 5.054668 13.058486 7.635648 31 H 9.807226 4.437697 13.833216 3.254416 13.804346 32 Cd 4.621084 6.361202 5.189805 7.526663 6.024208 33 Cd 4.602153 7.811858 5.199357 9.180768 7.677500 34 Cd 4.577055 9.299206 5.200549 10.419283 7.670171 35 Cd 4.608735 9.722531 5.202246 10.412116 6.036670 36 Cd 6.648570 8.983835 5.172196 9.864080 4.552242 37 Cd 6.627252 11.691136 5.182107 12.279300 4.545924 38 Te 5.983104 6.453792 6.718967 7.197127 6.244402 39 Te 5.956935 10.240101 6.722510 10.594974 6.242548 40 Cd 6.569283 10.963962 5.183812 12.267487 8.065368 41 Te 5.853106 9.264439 6.695198 10.553644 9.398884 6 7 8 9 10 6 C 0.000000 7 Cd 11.339724 0.000000 8 C 1.399953 10.532099 0.000000 9 Cd 12.096417 4.949681 10.879563 0.000000 10 C 2.444748 9.239714 1.419988 9.702624 0.000000 11 Te 6.161251 6.933912 5.065549 6.931006 4.368004 12 C 2.824912 8.819674 2.453609 9.920581 1.419428 13 Te 7.022756 4.878687 6.380124 7.004990 5.001834 14 S 4.091696 8.490444 2.778903 8.190819 1.808388 15 Te 8.240918 7.045043 6.972595 4.894285 5.857846 16 C 2.531502 12.062730 3.807668 13.642726 4.304040 17 Te 10.441577 5.932728 9.710574 7.647211 9.005717 18 O 3.689293 12.081113 4.862016 14.042870 5.110813 19 Te 11.211893 7.653796 10.059292 5.930892 9.449076 20 O 2.769069 13.233510 4.168994 14.600617 5.033634 21 Cd 8.535098 7.772228 7.299082 6.100823 6.762958 22 H 3.424726 9.706721 3.905642 11.586062 3.431849 23 Cd 7.510162 6.107565 6.819120 7.764054 6.140559 24 H 1.084605 12.346248 2.164788 13.008115 3.432687 25 H 2.163415 10.993386 1.085743 10.918698 2.169098 26 Te 12.281158 2.871555 11.540621 5.917807 10.142515 27 Te 11.025941 2.875775 10.514615 7.628890 9.358395 28 H 3.910770 7.906495 3.439249 9.179241 2.177002 29 Te 12.581579 7.629748 11.236010 2.873598 10.291851 30 Te 13.041727 5.917937 11.882890 2.869941 10.599756 31 H 3.751748 13.935589 5.151450 15.486578 5.976703 32 Cd 8.095328 4.063763 7.634057 7.673689 6.483952 33 Cd 9.688510 4.039422 8.958121 6.045370 7.540276 34 Cd 10.411350 6.053000 9.288125 4.037958 8.000377 35 Cd 9.846581 7.683621 8.473064 4.048960 7.599930 36 Cd 10.169779 4.544057 9.646745 8.054311 8.742400 37 Cd 11.647302 8.063919 10.328569 4.547031 9.614573 38 Te 7.627782 6.264930 7.379781 9.436305 6.656781 39 Te 9.732504 9.441456 8.366159 6.252536 7.904613 40 Cd 12.560035 4.547434 11.613173 4.544799 10.217038 41 Te 10.909668 6.234914 10.059158 6.232874 8.686807 11 12 13 14 15 11 Te 0.000000 12 C 4.999559 0.000000 13 Te 5.142019 4.254567 0.000000 14 S 3.443992 2.830923 4.787239 0.000000 15 Te 5.170865 6.301896 5.146523 4.233849 0.000000 16 C 7.955733 3.779191 7.580418 6.111703 9.990290 17 Te 5.180920 9.100552 7.475323 8.449150 8.977570 18 O 8.645813 4.284317 7.605947 6.897386 10.546765 19 Te 5.171192 10.114548 8.936963 8.153580 7.486063 20 O 8.599303 4.833987 8.823911 6.790328 10.841537 21 Cd 2.872795 7.622782 7.331347 5.389170 5.481117 22 H 6.794968 2.166545 5.084228 4.996755 8.220892 23 Cd 2.878692 6.239064 5.488760 5.826312 7.377188 24 H 6.879889 3.909400 8.097054 4.943426 9.119345 25 H 5.031379 3.433808 7.084014 2.882572 6.976456 26 Te 8.867080 9.514906 5.271610 9.469682 7.476463 27 Te 7.363642 8.703873 5.248568 9.113077 8.935362 28 H 4.926042 1.085858 3.217133 2.984624 5.755326 29 Te 7.375974 10.875445 8.905958 8.559587 5.268127 30 Te 8.860601 10.629638 7.440420 9.171854 5.270465 31 H 9.497522 5.672004 9.531995 7.749090 11.764513 32 Cd 5.336298 5.757393 2.867262 6.479341 7.251368 33 Cd 7.229192 6.881816 2.872752 6.962588 5.429994 34 Cd 7.220538 8.021491 5.399538 6.651980 2.865502 35 Cd 5.374814 8.330192 7.227984 5.810050 2.865120 36 Cd 5.971509 8.382489 6.056720 8.518504 9.116416 37 Cd 5.977345 10.378653 9.082018 7.980031 6.067264 38 Te 5.136779 6.153759 5.173792 6.983107 8.883121 39 Te 5.156505 8.953997 8.851035 6.232480 5.164407 40 Cd 9.031190 9.862700 6.042447 9.172669 6.059561 41 Te 8.809064 8.244413 5.124932 7.838945 5.135044 16 17 18 19 20 16 C 0.000000 17 Te 11.518722 0.000000 18 O 1.243328 11.866336 0.000000 19 Te 13.081944 4.716251 13.762139 0.000000 20 O 1.390627 12.246578 2.299540 13.637204 0.000000 21 Cd 10.602325 5.554009 11.391929 2.955218 11.101825 22 H 2.664813 10.164011 2.559439 11.884359 4.031649 23 Cd 8.629375 2.942917 9.046453 5.525939 9.365992 24 H 2.744320 11.112634 3.986661 11.800253 2.406415 25 H 4.691298 9.854404 5.817590 9.765050 4.812803 26 Te 12.756449 8.759983 12.615271 10.112576 14.042933 27 Te 11.281531 5.418290 11.123670 8.773082 12.450505 28 H 4.642561 8.775358 4.941934 9.877732 5.800584 29 Te 14.514961 8.766841 15.126899 5.412297 15.272737 30 Te 14.387211 10.106985 14.664157 8.754658 15.448433 31 H 1.964598 12.949149 2.388648 14.521823 0.984490 32 Cd 8.385654 5.556988 8.305709 8.438898 9.565470 33 Cd 10.222129 8.767806 10.150033 9.802716 11.499972 34 Cd 11.745739 9.802136 12.054392 8.755024 12.789471 35 Cd 11.892387 8.468334 12.589763 5.571558 12.580226 36 Cd 10.694287 2.884882 10.750343 7.106222 11.648067 37 Cd 13.710096 7.108626 14.435701 2.882932 14.305782 38 Te 7.868630 4.562650 7.901661 8.260003 8.789808 39 Te 12.044511 8.277022 12.931793 4.559247 12.460412 40 Cd 13.432479 9.936549 13.474629 9.935397 14.643987 41 Te 11.662015 11.045473 11.681997 11.040809 12.870037 21 22 23 24 25 21 Cd 0.000000 22 H 9.566964 0.000000 23 Cd 4.663593 7.357467 0.000000 24 H 9.110902 4.311455 8.213622 0.000000 25 H 6.926454 4.991367 7.051963 2.504182 0.000000 26 Te 9.873550 10.166276 8.507157 13.351577 12.114325 27 Te 8.833759 9.069418 5.562210 11.975858 11.123525 28 H 7.529775 2.496928 6.038574 4.995246 4.332728 29 Te 5.563633 12.819270 8.829837 13.350938 10.996652 30 Te 8.490045 12.124031 9.870613 14.016841 12.035336 31 H 12.032113 4.591122 10.105547 3.353452 5.791008 32 Cd 7.525745 6.167271 4.094605 9.067205 8.321576 33 Cd 8.706542 7.631360 7.546894 10.770114 9.574957 34 Cd 7.518042 9.553357 8.711520 11.389188 9.496132 35 Cd 4.109509 10.388402 7.557617 10.585835 8.188814 36 Cd 7.327622 8.965324 3.445912 10.975452 10.095007 37 Cd 3.451789 12.364202 7.317692 12.287478 9.956142 38 Te 7.432511 6.405130 2.877932 8.380270 7.972498 39 Te 2.877226 11.083092 7.442304 10.241028 7.786257 40 Cd 9.504627 10.924722 9.514511 13.613784 12.018593 41 Te 9.796547 9.199470 9.813746 11.955279 10.539936 26 27 28 29 30 26 Te 0.000000 27 Te 4.677748 0.000000 28 H 8.462125 7.899460 0.000000 29 Te 8.745045 10.090116 10.351228 0.000000 30 Te 5.410456 8.743301 9.761800 4.675066 0.000000 31 H 14.695457 13.015291 6.585695 16.221173 16.299915 32 Cd 5.501779 2.965785 4.995021 9.764705 8.748842 33 Cd 2.959163 5.451734 5.807750 8.433600 5.553888 34 Cd 5.568351 8.430280 7.187462 5.457529 2.959071 35 Cd 8.749877 9.774542 7.940427 2.964441 5.468443 36 Cd 7.072418 2.869608 7.859884 9.921689 9.916069 37 Cd 9.924677 9.929370 10.061522 2.869671 7.070240 38 Te 8.241778 4.536382 5.857853 11.058760 11.058760 39 Te 11.060529 11.061397 8.879084 4.532260 8.220038 40 Cd 2.879913 7.073258 8.847236 7.072139 2.876449 41 Te 4.543889 8.197216 7.252054 8.205349 4.538760 31 32 33 34 35 31 H 0.000000 32 Cd 10.173758 0.000000 33 Cd 12.183846 4.536354 0.000000 34 Cd 13.639452 7.458538 4.097579 0.000000 35 Cd 13.544389 8.588042 7.459473 4.507372 0.000000 36 Cd 12.246447 3.463175 7.235779 9.430165 9.436242 37 Cd 15.253274 9.418472 9.435336 7.229873 3.474846 38 Te 9.330845 2.891952 7.354226 9.758490 9.757164 39 Te 13.436236 9.737666 9.759409 7.330549 2.903269 40 Cd 15.394893 7.251604 3.457526 3.468421 7.234133 41 Te 13.592253 7.325830 2.887115 2.895919 7.312314 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.947523 0.000000 38 Te 2.990667 9.954558 0.000000 39 Te 9.961330 2.982292 10.085672 0.000000 40 Cd 8.927838 8.929784 9.942158 9.930685 0.000000 41 Te 9.907149 9.909550 10.036679 10.027224 2.973633 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.595834 0.002512 2.307610 2 6 0 -5.041016 0.804954 5.602091 3 52 0 0.869713 0.067326 -2.056205 4 6 0 -5.721435 -0.121417 6.423101 5 48 0 -0.382764 -2.395178 -2.876129 6 6 0 -5.145197 -1.382916 6.696056 7 48 0 -0.353483 2.572535 -2.789892 8 6 0 -3.896650 -1.712106 6.155102 9 48 0 3.686981 0.050058 -1.444122 10 6 0 -3.206845 -0.782662 5.332502 11 52 0 -1.982109 -2.586322 1.547493 12 6 0 -3.794953 0.479308 5.056211 13 52 0 -1.993551 2.549243 1.804802 14 16 0 -1.579406 -1.245306 4.694013 15 52 0 2.209259 -0.062108 3.220402 16 6 0 -7.039181 0.271994 6.983460 17 52 0 -3.192426 -2.589578 -3.490071 18 8 0 -7.612814 1.358044 6.790317 19 52 0 0.654368 -4.991259 -2.195033 20 8 0 -7.605207 -0.717863 7.779477 21 48 0 0.058773 -4.391374 0.636701 22 1 0 -5.504451 1.765738 5.397723 23 48 0 -3.750952 -2.031983 -0.654953 24 1 0 -5.676523 -2.084836 7.329593 25 1 0 -3.444774 -2.677701 6.360707 26 52 0 0.673544 5.118259 -1.947081 27 52 0 -3.171914 2.825419 -3.302317 28 1 0 -3.275917 1.195649 4.426494 29 52 0 5.074062 -2.314932 -0.583656 30 52 0 5.087413 2.358780 -0.471932 31 1 0 -8.474982 -0.420315 8.131864 32 48 0 -3.656245 2.057737 -0.478850 33 48 0 0.054964 4.312967 0.832399 34 48 0 3.393798 2.217162 1.950404 35 48 0 3.376152 -2.288971 1.846228 36 48 0 -4.147505 0.126754 -3.311437 37 48 0 3.158630 -4.430959 -0.881247 38 52 0 -5.725337 0.058627 -0.771772 39 52 0 2.522399 -5.061399 1.963365 40 48 0 3.170901 4.495946 -0.654861 41 52 0 2.509560 4.962870 2.206450 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0102176 0.0097766 0.0079267 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3905.9630070058 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15873 LenP2D= 42242. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7607 S= 0.5053 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) = -1160.85026455 A.U. after 14 cycles Convg = 0.5778D-08 -V/T = 2.1821 = 0.0000 = 0.0000 = 0.5000 = 0.7605 S= 0.5052 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7605, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15873 LenP2D= 42242. 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 0.000117398 0.000392254 0.000418218 2 6 -0.000630914 0.001444506 0.000989073 3 52 0.000087558 0.000266676 0.000738711 4 6 0.000336456 -0.000111016 -0.001094209 5 48 -0.000404322 -0.000083422 -0.000091130 6 6 0.000490053 -0.001038225 -0.000482990 7 48 0.000252000 -0.000394090 -0.000225292 8 6 0.000122878 -0.000209254 -0.000750066 9 48 0.000287465 0.000185406 -0.000251765 10 6 0.000172264 -0.000045160 0.001475656 11 52 -0.000025694 -0.000133404 -0.000077074 12 6 -0.000416195 -0.000162462 0.000309786 13 52 -0.000077270 0.000051060 -0.000423019 14 16 0.000102135 0.000142112 -0.000942206 15 52 -0.000132294 -0.000208885 -0.000140225 16 6 0.000765588 -0.000249165 -0.000701119 17 52 0.000310537 0.000054693 0.000644416 18 8 -0.000378466 0.000382052 0.000130313 19 52 0.000315910 0.000371089 0.000217556 20 8 -0.000148053 0.000364233 -0.000169245 21 48 -0.000225117 -0.000378711 -0.000195961 22 1 -0.000267614 -0.000372952 -0.000012240 23 48 -0.000398829 -0.000211105 -0.000751997 24 1 0.000080001 0.000072536 0.000172532 25 1 -0.000052637 0.000075882 -0.000007874 26 52 0.000086579 0.000335810 0.000081507 27 52 -0.000193573 0.000101936 0.000156821 28 1 0.000017871 -0.000085260 -0.000076424 29 52 -0.000416208 -0.000071031 0.000370595 30 52 -0.000109164 -0.000191468 0.000591803 31 1 -0.000035241 -0.000372411 0.000646053 32 48 -0.000268319 0.000065844 0.000171287 33 48 -0.000074471 -0.000166063 -0.000191285 34 48 -0.000039474 0.000030472 -0.000337488 35 48 0.000338360 0.000027221 -0.000206895 36 48 0.000190610 0.000007190 0.000008695 37 48 0.000112474 0.000007575 -0.000026536 38 52 0.000181159 -0.000090085 0.000064209 39 52 -0.000167806 0.000283939 -0.000072529 40 48 0.000009206 0.000012967 0.000170357 41 52 0.000085158 -0.000101283 -0.000130020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001475656 RMS 0.000384332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001780501 RMS 0.000171972 Search for a local minimum. Step number 42 out of a maximum of 100 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 41 42 DE= -4.98D-05 DEPred=-4.20D-05 R= 1.18D+00 SS= 1.41D+00 RLast= 2.28D-01 DXNew= 2.0642D+00 6.8300D-01 Trust test= 1.18D+00 RLast= 2.28D-01 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 -1 0 1 -1 1 -1 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00042 0.00205 0.00335 0.00399 0.00801 Eigenvalues --- 0.00822 0.01085 0.01217 0.01313 0.01370 Eigenvalues --- 0.01417 0.01509 0.01569 0.01688 0.01812 Eigenvalues --- 0.01980 0.02091 0.02156 0.02234 0.02284 Eigenvalues --- 0.02454 0.02552 0.02585 0.02648 0.02742 Eigenvalues --- 0.02828 0.02890 0.02914 0.03235 0.03276 Eigenvalues --- 0.03403 0.03522 0.03798 0.04556 0.04969 Eigenvalues --- 0.05306 0.05570 0.05617 0.05683 0.05842 Eigenvalues --- 0.06240 0.06283 0.06365 0.06443 0.06646 Eigenvalues --- 0.06740 0.06750 0.06822 0.06853 0.06928 Eigenvalues --- 0.07133 0.07213 0.07277 0.07496 0.07519 Eigenvalues --- 0.07567 0.07641 0.07680 0.07765 0.07816 Eigenvalues --- 0.08014 0.08107 0.08209 0.08260 0.08329 Eigenvalues --- 0.08501 0.08540 0.08624 0.08931 0.09357 Eigenvalues --- 0.09445 0.09743 0.09950 0.10088 0.10380 Eigenvalues --- 0.10918 0.11422 0.12232 0.12380 0.12436 Eigenvalues --- 0.12825 0.14641 0.14905 0.15183 0.15269 Eigenvalues --- 0.15815 0.16016 0.16069 0.16110 0.16238 Eigenvalues --- 0.16544 0.17530 0.21077 0.21904 0.22135 Eigenvalues --- 0.23434 0.24339 0.24980 0.25168 0.25442 Eigenvalues --- 0.25676 0.27648 0.27759 0.28547 0.28746 Eigenvalues --- 0.29018 0.33515 0.36612 0.37123 0.37205 Eigenvalues --- 0.37248 0.37677 0.44374 0.45476 0.55531 Eigenvalues --- 0.65176 0.86074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-2.04058439D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.77625 0.05030 -0.96408 -0.33689 0.47442 Iteration 1 RMS(Cart)= 0.01100157 RMS(Int)= 0.00237331 Iteration 2 RMS(Cart)= 0.00352660 RMS(Int)= 0.00023769 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00023768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023768 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 8.69991 0.00038 0.18262 0.06915 0.25146 8.95137 R2 5.73232 -0.00019 0.00521 0.00054 0.00589 5.73821 R3 5.57141 0.00008 -0.00549 -0.00061 -0.00600 5.56541 R4 5.41774 0.00055 -0.02820 -0.00582 -0.03401 5.38373 R5 5.57579 0.00020 0.00678 0.00404 0.01100 5.58678 R6 2.66926 0.00178 0.00037 0.00051 0.00088 2.67014 R7 2.64339 0.00049 0.00029 0.00008 0.00037 2.64376 R8 2.05246 -0.00016 -0.00042 0.00018 -0.00023 2.05222 R9 5.44586 -0.00032 -0.00670 -0.00269 -0.00889 5.43697 R10 5.44772 -0.00032 -0.00827 -0.00327 -0.01089 5.43683 R11 5.44816 -0.00021 -0.00715 -0.00204 -0.00876 5.43941 R12 2.67110 0.00083 -0.00064 0.00084 0.00020 2.67130 R13 2.80625 0.00016 0.00030 -0.00031 0.00000 2.80624 R14 5.44717 -0.00009 0.00101 -0.00011 0.00093 5.44811 R15 5.43741 -0.00010 0.00114 -0.00016 0.00100 5.43841 R16 2.64553 0.00003 0.00027 -0.00041 -0.00013 2.64540 R17 2.04961 -0.00010 -0.00028 0.00021 -0.00007 2.04954 R18 5.42645 0.00000 0.00069 -0.00018 0.00058 5.42704 R19 5.43443 -0.00003 0.00199 -0.00015 0.00193 5.43636 R20 2.68339 0.00092 0.00009 0.00012 0.00022 2.68360 R21 2.05176 -0.00009 -0.00028 0.00015 -0.00014 2.05162 R22 5.43031 -0.00007 0.00051 -0.00038 0.00016 5.43048 R23 5.42340 0.00008 0.00080 0.00060 0.00147 5.42488 R24 2.68233 0.00029 -0.00002 -0.00025 -0.00027 2.68206 R25 3.41736 -0.00052 0.00110 -0.00005 0.00105 3.41841 R26 5.42880 0.00001 -0.00072 0.00069 0.00005 5.42884 R27 5.43994 -0.00010 0.00073 -0.00050 0.00020 5.44014 R28 2.05197 -0.00009 -0.00021 0.00015 -0.00006 2.05191 R29 5.41834 0.00007 0.00148 0.00111 0.00257 5.42091 R30 5.42872 0.00003 0.00015 0.00087 0.00105 5.42977 R31 5.41501 0.00004 0.00000 -0.00050 -0.00060 5.41441 R32 5.41429 0.00006 -0.00234 -0.00055 -0.00290 5.41139 R33 2.34955 0.00050 0.00008 0.00013 0.00021 2.34976 R34 2.62790 -0.00044 0.00021 -0.00087 -0.00067 2.62724 R35 5.56131 0.00066 -0.00668 0.00453 -0.00213 5.55917 R36 5.45164 0.00001 0.00086 -0.00019 0.00038 5.45201 R37 5.58455 0.00038 -0.00274 0.00180 -0.00083 5.58372 R38 5.44795 0.00013 -0.00043 0.00058 -0.00013 5.44782 R39 1.86042 -0.00074 -0.00042 -0.00001 -0.00043 1.85999 R40 5.43717 -0.00026 -0.00173 -0.00254 -0.00426 5.43291 R41 7.73768 0.00008 0.02175 0.00289 0.02438 7.76207 R42 5.43850 -0.00012 -0.00122 -0.00112 -0.00224 5.43626 R43 5.59201 0.00031 0.00190 0.00169 0.00365 5.59566 R44 5.44225 0.00012 -0.00197 -0.00003 -0.00226 5.43999 R45 5.60452 0.00006 -0.00355 0.00052 -0.00300 5.60153 R46 5.42277 0.00017 -0.00085 0.00072 -0.00042 5.42235 R47 5.60198 0.00028 0.00037 0.00260 0.00302 5.60500 R48 5.42289 0.00025 -0.00351 0.00062 -0.00316 5.41973 R49 5.59183 0.00053 -0.00170 0.00367 0.00197 5.59380 R50 5.43570 0.00007 -0.00289 -0.00051 -0.00366 5.43205 R51 5.46500 0.00013 0.00033 0.00172 0.00212 5.46712 R52 7.74330 0.00008 0.00819 -0.00250 0.00543 7.74873 R53 5.45586 -0.00002 -0.00034 -0.00159 -0.00188 5.45398 R54 5.47249 -0.00009 0.00103 -0.00255 -0.00145 5.47105 R55 5.48638 -0.00020 0.00288 -0.00156 0.00131 5.48769 A1 1.49069 0.00005 -0.01324 -0.00187 -0.01515 1.47553 A2 1.54790 0.00007 -0.00596 0.00068 -0.00543 1.54246 A3 2.70062 -0.00003 -0.01307 -0.00341 -0.01621 2.68441 A4 1.56170 -0.00002 -0.01132 -0.00381 -0.01520 1.54650 A5 2.06896 0.00008 0.00358 0.00290 0.00605 2.07501 A6 1.24543 -0.00009 0.00148 -0.00005 0.00157 1.24699 A7 2.08667 -0.00008 -0.00763 -0.00316 -0.01135 2.07532 A8 1.93401 -0.00005 0.01704 0.00474 0.02193 1.95594 A9 2.12044 0.00001 0.00084 -0.00038 0.00000 2.12044 A10 1.62995 0.00002 0.00865 -0.00033 0.00800 1.63795 A11 2.09815 -0.00019 -0.00013 -0.00013 -0.00025 2.09790 A12 2.07600 0.00024 -0.00002 0.00030 0.00029 2.07629 A13 2.10901 -0.00005 0.00013 -0.00017 -0.00003 2.10898 A14 1.69038 -0.00004 -0.01952 -0.01151 -0.03083 1.65955 A15 1.68948 -0.00007 -0.01832 -0.01165 -0.02972 1.65975 A16 1.68077 0.00002 -0.01519 -0.00988 -0.02487 1.65589 A17 2.07802 -0.00001 0.00626 0.00374 0.00797 2.08599 A18 2.07143 -0.00001 0.00795 0.00438 0.01047 2.08190 A19 2.06447 0.00005 0.00808 0.00488 0.01120 2.07567 A20 2.09575 -0.00001 0.00047 -0.00039 0.00008 2.09583 A21 2.06353 0.00011 -0.00023 0.00034 0.00011 2.06364 A22 2.12389 -0.00010 -0.00024 0.00006 -0.00018 2.12371 A23 2.14344 0.00008 0.00393 0.00246 0.00659 2.15003 A24 2.14953 0.00013 0.00187 0.00176 0.00357 2.15310 A25 1.91867 -0.00019 0.00112 0.00014 0.00054 1.91921 A26 2.09304 -0.00023 -0.00029 0.00011 -0.00018 2.09286 A27 2.08365 0.00018 -0.00042 0.00037 -0.00004 2.08362 A28 2.10648 0.00006 0.00070 -0.00048 0.00023 2.10671 A29 2.14594 0.00002 0.00181 0.00184 0.00385 2.14979 A30 2.13840 0.00011 0.00300 0.00227 0.00552 2.14392 A31 1.90166 -0.00009 -0.00119 0.00012 -0.00172 1.89994 A32 2.09807 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1.66475 D163 -0.04447 -0.00010 -0.00831 -0.00394 -0.01222 -0.05669 D164 2.30399 -0.00002 -0.00245 -0.00379 -0.00626 2.29773 D165 -2.30981 -0.00007 -0.00345 0.00062 -0.00283 -2.31264 D166 0.03866 0.00000 0.00241 0.00077 0.00313 0.04179 D167 -0.50979 -0.00009 -0.00410 -0.00209 -0.00640 -0.51619 D168 1.49590 -0.00007 0.00026 0.00005 -0.00002 1.49588 D169 2.30075 -0.00008 -0.00072 -0.00014 -0.00117 2.29958 D170 -2.35931 0.00000 -0.00234 -0.00067 -0.00306 -2.36237 D171 -0.35362 0.00002 0.00203 0.00147 0.00332 -0.35030 D172 0.45123 0.00001 0.00104 0.00128 0.00217 0.45340 D173 0.29998 -0.00011 -0.00457 -0.00194 -0.00651 0.29347 D174 1.74579 0.00001 -0.00052 0.00074 0.00034 1.74613 D175 0.53510 0.00005 0.00169 -0.00053 0.00133 0.53643 D176 -1.51913 0.00008 -0.00093 -0.00065 -0.00125 -1.52037 D177 -2.31703 0.00012 0.00240 -0.00012 0.00257 -2.31447 D178 2.38240 -0.00003 0.00070 -0.00082 -0.00009 2.38232 D179 0.32818 0.00000 -0.00193 -0.00094 -0.00266 0.32552 D180 -0.46973 0.00003 0.00140 -0.00041 0.00116 -0.46857 D181 -0.27819 0.00002 -0.00108 0.00332 0.00223 -0.27596 D182 -1.73340 0.00002 -0.00599 0.00136 -0.00475 -1.73815 D183 -0.52712 -0.00011 -0.00108 0.00072 -0.00052 -0.52763 D184 2.31402 -0.00005 -0.00024 0.00060 0.00018 2.31419 D185 -2.37849 -0.00001 0.00045 0.00214 0.00250 -2.37599 D186 0.46264 0.00005 0.00129 0.00202 0.00319 0.46584 D187 0.28892 -0.00002 -0.00537 -0.00152 -0.00687 0.28205 D188 1.73840 0.00000 -0.00200 -0.00080 -0.00275 1.73565 D189 0.52633 0.00004 -0.00003 -0.00307 -0.00303 0.52330 D190 -1.49922 0.00006 0.00075 -0.00010 0.00090 -1.49831 D191 -2.29974 0.00004 0.00207 -0.00017 0.00211 -2.29763 D192 2.37600 -0.00009 -0.00270 -0.00403 -0.00674 2.36926 D193 0.35046 -0.00007 -0.00193 -0.00106 -0.00281 0.34765 D194 -0.45006 -0.00008 -0.00060 -0.00113 -0.00160 -0.45166 D195 -0.29836 0.00007 0.00570 0.00075 0.00642 -0.29194 D196 -1.74540 0.00008 -0.00003 -0.00069 -0.00076 -1.74616 D197 -0.00714 -0.00002 0.00377 0.00260 0.00640 -0.00074 D198 2.35183 -0.00002 0.00657 -0.00106 0.00551 2.35734 D199 -2.35605 0.00007 -0.00297 0.00337 0.00044 -2.35560 D200 0.00292 0.00006 -0.00017 -0.00029 -0.00044 0.00248 D201 1.16468 0.00005 0.00273 -0.00274 -0.00007 1.16461 D202 -1.68564 -0.00001 -0.00012 -0.00162 -0.00176 -1.68740 Item Value Threshold Converged? Maximum Force 0.001781 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.177627 0.001800 NO RMS Displacement 0.012756 0.001200 NO Predicted change in Energy=-4.878478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.109034 -0.864964 1.866027 2 6 0 0.308293 0.895677 -3.403968 3 52 0 0.704777 0.435390 6.381779 4 6 0 1.162088 0.484933 -4.452219 5 48 0 3.578523 0.491108 6.254125 6 6 0 1.951733 -0.678662 -4.308202 7 48 0 -0.772903 2.891843 6.137469 8 6 0 1.884430 -1.426131 -3.126494 9 48 0 -0.611261 -1.877885 7.478160 10 6 0 1.025631 -1.019253 -2.071219 11 52 0 3.142438 -0.793451 1.748231 12 6 0 0.239862 0.153245 -2.220177 13 52 0 -1.390976 1.632128 1.432367 14 16 0 0.949125 -2.048422 -0.585540 15 52 0 -1.226362 -3.322037 2.825088 16 6 0 1.197220 1.302863 -5.691162 17 52 0 5.064116 2.664053 5.078077 18 8 0 0.531604 2.332726 -5.897264 19 52 0 5.213467 -1.875061 6.356123 20 8 0 2.074610 0.800430 -6.645422 21 48 0 4.141838 -2.638439 3.710453 22 1 0 -0.285408 1.796028 -3.531477 23 48 0 4.010947 1.859516 2.451736 24 1 0 2.602922 -0.983693 -5.120111 25 1 0 2.486150 -2.321849 -3.006900 26 52 0 -3.640073 2.994878 6.009705 27 52 0 0.299589 5.237299 4.862891 28 1 0 -0.419884 0.472487 -1.419030 29 52 0 0.630807 -4.465097 7.625359 30 52 0 -3.462108 -2.214974 7.469237 31 1 0 2.070225 1.368399 -7.449267 32 48 0 0.356865 3.730215 2.311050 33 48 0 -3.472360 1.582449 3.412591 34 48 0 -3.331998 -2.364323 4.515758 35 48 0 0.613324 -4.525709 4.659989 36 48 0 3.041093 4.579733 4.328915 37 48 0 3.331596 -4.019505 6.769434 38 52 0 3.019948 4.325165 1.349848 39 52 0 3.336252 -5.369674 4.106483 40 48 0 -4.475698 0.276315 6.454867 41 52 0 -5.424477 -0.516751 3.747691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.559893 0.000000 3 Te 4.736861 9.804586 0.000000 4 C 6.546096 1.412977 10.843759 0.000000 5 Cd 5.756013 10.204746 2.877119 10.975655 0.000000 6 C 6.446033 2.448892 10.819968 1.413589 10.750700 7 Cd 5.756443 9.807788 2.877045 11.030816 4.971121 8 C 5.328433 2.819927 9.760332 2.435466 9.723258 9 Cd 5.748119 11.267606 2.878411 12.290713 4.966354 10 C 4.045474 2.440851 8.583246 2.819639 8.837975 11 Te 3.036532 6.118062 5.377919 6.633373 4.705672 12 C 4.213185 1.399017 8.619130 2.437731 9.114527 13 Te 2.945090 5.178805 5.506454 6.516329 7.017634 14 S 2.848948 4.125764 7.400848 4.627576 7.755253 15 Te 2.956398 7.677592 5.522463 8.553182 7.027466 16 C 7.936921 2.487417 12.114079 1.484999 12.207351 17 Te 6.879248 9.883830 5.066598 10.526202 2.883014 18 O 8.406692 2.886434 12.425972 2.428992 12.662209 19 Te 6.872881 11.269299 5.066273 11.781490 2.877881 20 O 8.892794 3.692691 13.104109 2.396325 12.990602 21 Cd 4.776047 8.820489 5.328959 9.233828 4.072058 22 H 6.030714 1.085990 10.055071 2.159162 10.601453 23 Cd 4.794869 6.994848 5.329553 7.594082 4.064197 24 H 7.418875 3.426733 11.743519 2.163087 11.510868 25 H 5.614144 3.905534 9.946002 3.423466 9.740256 26 Te 6.791483 10.421779 5.056395 11.781868 7.644392 27 Te 6.801111 9.337597 5.052675 10.492863 5.934077 28 H 3.586102 2.156226 7.881552 3.420969 8.652451 29 Te 6.811983 12.267354 5.056356 13.063421 5.927333 30 Te 6.780232 11.921353 5.056671 13.068810 7.640016 31 H 9.777978 4.437601 13.929565 3.253846 13.814034 32 Cd 4.623324 6.379529 5.248595 7.544670 6.034794 33 Cd 4.605223 7.824991 5.251695 9.194449 7.679863 34 Cd 4.594547 9.305986 5.255091 10.427832 7.676634 35 Cd 4.632665 9.721722 5.252183 10.413454 6.041698 36 Cd 6.656388 8.990993 5.181524 9.869467 4.551056 37 Cd 6.661789 11.696046 5.186188 12.285041 4.546663 38 Te 5.973047 6.458578 6.768360 7.201598 6.250114 39 Te 5.977206 10.238654 6.767600 10.595037 6.246585 40 Cd 6.586330 10.975738 5.183432 12.279767 8.059585 41 Te 5.855054 9.273934 6.738898 10.565261 9.399574 6 7 8 9 10 6 C 0.000000 7 Cd 11.370320 0.000000 8 C 1.399884 10.560650 0.000000 9 Cd 12.121279 4.957206 10.903726 0.000000 10 C 2.444946 9.268978 1.420102 9.726628 0.000000 11 Te 6.173437 6.940944 5.074032 6.935297 4.372648 12 C 2.825317 8.853015 2.453659 9.945232 1.419286 13 Te 7.033319 4.909876 6.392530 7.034185 5.014472 14 S 4.091415 8.518829 2.778217 8.215056 1.808946 15 Te 8.244486 7.056188 6.978024 4.910702 5.860726 16 C 2.531464 12.096394 3.807518 13.668167 4.304144 17 Te 10.438529 5.936750 9.703349 7.655031 8.999363 18 O 3.689219 12.118134 4.861719 14.069021 5.110621 19 Te 11.215976 7.655574 10.060022 5.931815 9.449363 20 O 2.768648 13.262151 4.168525 14.624050 5.033383 21 Cd 8.540264 7.786470 7.301330 6.112774 6.764631 22 H 3.425229 9.743048 3.905704 11.611027 3.431762 23 Cd 7.508626 6.126626 6.814264 7.784466 6.136493 24 H 1.084569 12.375342 2.164831 13.032536 3.432908 25 H 2.163112 11.019233 1.085671 10.942008 2.169187 26 Te 12.297251 2.871864 11.555759 5.922320 10.157921 27 Te 11.037985 2.876796 10.523463 7.635125 9.367682 28 H 3.911141 7.942203 3.439483 9.204394 2.177189 29 Te 12.589353 7.636019 11.243185 2.873685 10.298220 30 Te 13.052892 5.923260 11.894421 2.870721 10.610836 31 H 3.751104 13.964371 5.150755 15.509893 5.976241 32 Cd 8.111491 4.076853 7.647760 7.686812 6.496843 33 Cd 9.702785 4.052967 8.972535 6.057116 7.554664 34 Cd 10.422165 6.066811 9.300287 4.051526 8.011642 35 Cd 9.849851 7.689255 8.476580 4.056188 7.600947 36 Cd 10.170408 4.546032 9.643204 8.059669 8.739133 37 Cd 11.652436 8.063066 10.331953 4.542571 9.616451 38 Te 7.628427 6.273871 7.375936 9.445619 6.651602 39 Te 9.732904 9.447895 8.365122 6.256489 7.901211 40 Cd 12.572490 4.544493 11.625490 4.541100 10.229235 41 Te 10.923923 6.242331 10.074796 6.239883 8.701501 11 12 13 14 15 11 Te 0.000000 12 C 5.006940 0.000000 13 Te 5.151218 4.264717 0.000000 14 S 3.439776 2.832390 4.805671 0.000000 15 Te 5.161374 6.299373 5.148836 4.241134 0.000000 16 C 7.970130 3.779668 7.586293 6.112286 9.989493 17 Te 5.170595 9.101763 7.484937 8.439024 8.971028 18 O 8.662738 4.284416 7.609905 6.898058 10.542591 19 Te 5.166402 10.119471 8.953346 8.148702 7.485542 20 O 8.610117 4.834040 8.829082 6.790055 10.843510 21 Cd 2.872820 7.628321 7.351153 5.384894 5.483498 22 H 6.806677 2.166600 5.088113 4.998242 8.214981 23 Cd 2.878796 6.241732 5.501962 5.819946 7.376807 24 H 6.892125 3.909770 8.107325 4.942776 9.124553 25 H 5.037656 3.433778 7.097403 2.881006 6.985357 26 Te 8.860816 9.532037 5.278972 9.486457 7.474703 27 Te 7.358862 8.719004 5.255831 9.120802 8.929916 28 H 4.931965 1.085825 3.227732 2.987286 5.749901 29 Te 7.370883 10.881935 8.922831 8.565074 5.272405 30 Te 8.852721 10.639445 7.452085 9.185104 5.271836 31 H 9.508795 5.671878 9.535873 7.748695 11.765629 32 Cd 5.342260 5.774116 2.868623 6.491043 7.246039 33 Cd 7.222919 6.895744 2.873311 6.979814 5.426200 34 Cd 7.214234 8.029268 5.408002 6.667162 2.865185 35 Cd 5.366983 8.328792 7.235587 5.810790 2.863587 36 Cd 5.961653 8.386376 6.059835 8.512381 9.105527 37 Cd 5.971238 10.381896 9.095489 7.978532 6.067891 38 Te 5.135557 6.154582 5.168705 6.975432 8.870579 39 Te 5.151770 8.950804 8.861310 6.224481 5.162580 40 Cd 9.018472 9.874616 6.048078 9.186971 6.056535 41 Te 8.801502 8.255246 5.123235 7.857844 5.132738 16 17 18 19 20 16 C 0.000000 17 Te 11.523117 0.000000 18 O 1.243439 11.879038 0.000000 19 Te 13.090703 4.717972 13.775733 0.000000 20 O 1.390275 12.241350 2.299682 13.640046 0.000000 21 Cd 10.611079 5.553144 11.404144 2.954777 11.106007 22 H 2.665640 10.173264 2.559785 11.894502 4.032066 23 Cd 8.633290 2.941787 9.057348 5.535102 9.361055 24 H 2.744164 11.107050 3.986597 11.803111 2.405988 25 H 4.690964 9.842356 5.817175 9.762381 4.812155 26 Te 12.773903 8.760153 12.633972 10.110463 14.057931 27 Te 11.299272 5.419282 11.147705 8.772776 12.461050 28 H 4.642807 8.780069 4.941700 9.884262 5.800450 29 Te 14.523082 8.773121 15.135441 5.414796 15.279579 30 Te 14.397243 10.110344 14.672923 8.753294 15.458703 31 H 1.964017 12.945132 2.388722 14.525453 0.984263 32 Cd 8.404381 5.563394 8.328261 8.447977 9.578761 33 Cd 10.235305 8.764425 10.162089 9.801140 11.512778 34 Cd 11.753437 9.802831 12.059051 8.755073 12.799180 35 Cd 11.893676 8.466228 12.589694 5.573520 12.582346 36 Cd 10.702321 2.885081 10.766677 7.105852 11.647029 37 Cd 13.716764 7.108605 14.444239 2.882864 14.309792 38 Te 7.876069 4.564822 7.917216 8.265416 8.788729 39 Te 12.045417 8.274677 12.933212 4.560388 12.460553 40 Cd 13.444769 9.930000 13.486180 9.925628 14.656016 41 Te 11.672610 11.040744 11.688438 11.036973 12.883636 21 22 23 24 25 21 Cd 0.000000 22 H 9.576563 0.000000 23 Cd 4.672590 7.366243 0.000000 24 H 9.115114 4.311967 8.209704 0.000000 25 H 6.925631 4.991356 7.043119 2.503989 0.000000 26 Te 9.878206 10.184555 8.513888 13.367005 12.128370 27 Te 8.838452 9.091204 5.567518 11.986093 11.129033 28 H 7.536495 2.496453 6.044745 4.995580 4.332976 29 Te 5.566912 12.826384 8.842650 13.358758 11.003669 30 Te 8.492807 12.132406 9.880452 14.028269 12.047516 31 H 12.036846 4.591399 10.101359 3.352770 5.790125 32 Cd 7.539502 6.187787 4.107508 9.082282 8.333182 33 Cd 8.710949 7.643452 7.549827 10.784301 9.589434 34 Cd 7.522093 9.557627 8.718936 11.400851 9.510154 35 Cd 4.112642 10.386154 7.562494 10.590314 8.194246 36 Cd 7.327764 8.977772 3.444415 10.973960 10.087318 37 Cd 3.452709 12.369799 7.325771 12.292616 9.958590 38 Te 7.437934 6.414769 2.876744 8.379633 7.965487 39 Te 2.874971 11.081614 7.446784 10.242297 7.785379 40 Cd 9.502081 10.935956 9.516025 13.626247 12.030911 41 Te 9.798844 9.205719 9.815975 11.970593 10.557505 26 27 28 29 30 26 Te 0.000000 27 Te 4.675957 0.000000 28 H 8.480458 7.917298 0.000000 29 Te 8.746541 10.093435 10.357831 0.000000 30 Te 5.413360 8.745272 9.771329 4.673262 0.000000 31 H 14.710433 13.026617 6.585366 16.227937 16.309782 32 Cd 5.495114 2.964199 5.012945 9.771390 8.748526 33 Cd 2.961095 5.448752 5.821871 8.435414 5.556699 34 Cd 5.572057 8.431701 7.193720 5.457719 2.960113 35 Cd 8.744846 9.770154 7.937503 2.966040 5.462646 36 Cd 7.069285 2.869384 7.866810 9.923959 9.915709 37 Cd 9.918816 9.925543 10.064916 2.868000 7.064026 38 Te 8.236493 4.535836 5.860227 11.061588 11.056102 39 Te 11.056992 11.058994 8.875286 4.529920 8.214495 40 Cd 2.878718 7.067469 8.859253 7.065935 2.874515 41 Te 4.542284 8.192539 7.260823 8.203183 4.537043 31 32 33 34 35 31 H 0.000000 32 Cd 10.187127 0.000000 33 Cd 12.196147 4.526506 0.000000 34 Cd 13.648408 7.457334 4.100450 0.000000 35 Cd 13.546112 8.587407 7.453751 4.500884 0.000000 36 Cd 12.246666 3.463892 7.228308 9.427147 9.429355 37 Cd 15.257523 9.422546 9.431018 7.226491 3.477787 38 Te 9.331070 2.893076 7.343532 9.752920 9.751248 39 Te 13.436510 9.742089 9.755547 7.325654 2.903960 40 Cd 15.406709 7.242534 3.459497 3.470038 7.223514 41 Te 13.605007 7.316049 2.886121 2.895154 7.304729 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.943568 0.000000 38 Te 2.989999 9.955026 0.000000 39 Te 9.956269 2.985680 10.084096 0.000000 40 Cd 8.918589 8.916663 9.931723 9.920618 0.000000 41 Te 9.898376 9.902981 10.025075 10.021475 2.976229 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.631457 0.007893 2.338566 2 6 0 -5.070986 0.779509 5.595496 3 52 0 0.913240 0.073472 -2.138873 4 6 0 -5.756160 -0.151213 6.408392 5 48 0 -0.366283 -2.392720 -2.886224 6 6 0 -5.183262 -1.415677 6.675138 7 48 0 -0.337388 2.577638 -2.804056 8 6 0 -3.933934 -1.743868 6.135562 9 48 0 3.704225 0.054702 -1.435099 10 6 0 -3.239868 -0.810812 5.320473 11 52 0 -1.980786 -2.589252 1.529442 12 6 0 -3.823455 0.454766 5.051937 13 52 0 -2.013950 2.554178 1.810646 14 16 0 -1.610421 -1.274794 4.686511 15 52 0 2.185387 -0.063469 3.233323 16 6 0 -7.075403 0.240622 6.966321 17 52 0 -3.176071 -2.589664 -3.501100 18 8 0 -7.642759 1.331938 6.783903 19 52 0 0.673244 -4.986759 -2.198802 20 8 0 -7.650577 -0.757322 7.744876 21 48 0 0.062211 -4.398438 0.631609 22 1 0 -5.530857 1.743106 5.397068 23 48 0 -3.754524 -2.038039 -0.669985 24 1 0 -5.718950 -2.121284 7.300795 25 1 0 -3.485241 -2.712023 6.335638 26 52 0 0.677279 5.120296 -1.936336 27 52 0 -3.158062 2.826285 -3.311925 28 1 0 -3.300565 1.174994 4.429944 29 52 0 5.083261 -2.308347 -0.556282 30 52 0 5.088360 2.363403 -0.437548 31 1 0 -8.521369 -0.461010 8.095151 32 48 0 -3.654892 2.064346 -0.490739 33 48 0 0.043064 4.309992 0.840220 34 48 0 3.380976 2.216703 1.976078 35 48 0 3.367064 -2.282731 1.862686 36 48 0 -4.131029 0.126916 -3.322382 37 48 0 3.169820 -4.421150 -0.872868 38 52 0 -5.719339 0.059758 -0.790021 39 52 0 2.519314 -5.058097 1.970620 40 48 0 3.167015 4.492334 -0.634838 41 52 0 2.490167 4.960096 2.225408 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0101979 0.0097535 0.0079251 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3902.6888693014 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15864 LenP2D= 42215. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7605 S= 0.5052 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) = -1160.85035738 A.U. after 14 cycles Convg = 0.7203D-08 -V/T = 2.1821 = 0.0000 = 0.0000 = 0.5000 = 0.7603 S= 0.5051 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7603, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15864 LenP2D= 42215. 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 -0.000004719 -0.000057004 0.000914448 2 6 -0.000484747 0.000970932 0.000740757 3 52 0.000179560 0.000312329 0.000709058 4 6 0.000213741 -0.000022164 -0.000838798 5 48 -0.000264518 -0.000104112 -0.000035636 6 6 0.000484249 -0.000733366 -0.000347980 7 48 0.000105548 -0.000241703 -0.000287834 8 6 0.000145915 -0.000088384 -0.000576909 9 48 0.000133514 0.000035788 -0.000205399 10 6 0.000126915 -0.000297321 0.001155050 11 52 -0.000041318 0.000044723 -0.000210010 12 6 -0.000288383 -0.000038034 0.000229975 13 52 -0.000028382 0.000209635 -0.000362324 14 16 0.000081600 0.000227539 -0.001008342 15 52 -0.000190162 -0.000009150 -0.000240067 16 6 0.000563394 -0.000124910 -0.000390173 17 52 0.000311294 0.000083796 0.000600298 18 8 -0.000262969 0.000305757 0.000062172 19 52 0.000324481 0.000370535 0.000125890 20 8 -0.000103777 0.000272565 -0.000194595 21 48 -0.000292958 -0.000378026 -0.000090069 22 1 -0.000258131 -0.000279646 -0.000027187 23 48 -0.000511151 -0.000281237 -0.000702250 24 1 0.000017752 -0.000003148 0.000123458 25 1 -0.000044284 0.000012878 0.000002323 26 52 0.000186522 0.000324133 -0.000087662 27 52 -0.000250633 0.000053103 0.000107750 28 1 0.000032054 -0.000044831 -0.000027723 29 52 -0.000511782 -0.000026511 0.000266717 30 52 -0.000010740 -0.000260584 0.000554844 31 1 -0.000026263 -0.000291422 0.000436043 32 48 -0.000152679 -0.000072201 0.000138989 33 48 -0.000131799 -0.000190231 -0.000046825 34 48 0.000041500 0.000127551 -0.000289525 35 48 0.000531918 0.000052040 -0.000119642 36 48 0.000230863 0.000036534 0.000066538 37 48 0.000171394 -0.000073193 -0.000193532 38 52 0.000227521 0.000012751 0.000009076 39 52 -0.000148903 0.000246627 0.000051834 40 48 -0.000138172 -0.000001561 0.000057128 41 52 0.000036737 -0.000080476 -0.000069870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001155050 RMS 0.000327875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001330929 RMS 0.000142074 Search for a local minimum. Step number 43 out of a maximum of 100 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 41 42 43 DE= -9.28D-05 DEPred=-4.88D-05 R= 1.90D+00 SS= 1.41D+00 RLast= 3.54D-01 DXNew= 2.0642D+00 1.0620D+00 Trust test= 1.90D+00 RLast= 3.54D-01 DXMaxT set to 1.23D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 -1 0 1 -1 1 ITU= -1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00028 0.00224 0.00320 0.00403 0.00790 Eigenvalues --- 0.00871 0.01094 0.01199 0.01313 0.01373 Eigenvalues --- 0.01404 0.01514 0.01598 0.01683 0.01811 Eigenvalues --- 0.01950 0.02101 0.02158 0.02242 0.02283 Eigenvalues --- 0.02453 0.02563 0.02599 0.02644 0.02738 Eigenvalues --- 0.02832 0.02887 0.02917 0.03179 0.03270 Eigenvalues --- 0.03355 0.03542 0.03905 0.04410 0.04775 Eigenvalues --- 0.05233 0.05378 0.05596 0.05629 0.05862 Eigenvalues --- 0.06248 0.06324 0.06369 0.06442 0.06656 Eigenvalues --- 0.06742 0.06748 0.06824 0.06845 0.06926 Eigenvalues --- 0.07120 0.07220 0.07270 0.07486 0.07510 Eigenvalues --- 0.07553 0.07657 0.07675 0.07737 0.07803 Eigenvalues --- 0.07942 0.08051 0.08194 0.08262 0.08295 Eigenvalues --- 0.08488 0.08545 0.08647 0.08906 0.09436 Eigenvalues --- 0.09481 0.09741 0.09990 0.10241 0.10580 Eigenvalues --- 0.10881 0.11383 0.12316 0.12469 0.12593 Eigenvalues --- 0.12821 0.14714 0.14869 0.15182 0.15226 Eigenvalues --- 0.15806 0.16016 0.16102 0.16144 0.16230 Eigenvalues --- 0.16605 0.17696 0.21075 0.21899 0.22074 Eigenvalues --- 0.23336 0.24383 0.25010 0.25169 0.25479 Eigenvalues --- 0.25686 0.27543 0.27652 0.28557 0.28685 Eigenvalues --- 0.28872 0.33452 0.36525 0.37138 0.37197 Eigenvalues --- 0.37248 0.37639 0.43405 0.44490 0.54902 Eigenvalues --- 0.62374 0.84597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-1.86000195D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.06579 -0.32392 -1.03731 -0.09530 0.39074 Iteration 1 RMS(Cart)= 0.02298894 RMS(Int)= 0.01162023 Iteration 2 RMS(Cart)= 0.01668576 RMS(Int)= 0.00080146 Iteration 3 RMS(Cart)= 0.00006850 RMS(Int)= 0.00080026 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00080026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 8.95137 0.00029 0.35550 0.09995 0.45457 9.40594 R2 5.73821 -0.00021 0.00848 0.00120 0.00997 5.74818 R3 5.56541 0.00014 -0.00685 -0.00064 -0.00721 5.55820 R4 5.38373 0.00067 -0.05126 -0.00703 -0.05828 5.32545 R5 5.58678 -0.00006 0.01295 0.00103 0.01437 5.60116 R6 2.67014 0.00133 0.00161 -0.00006 0.00155 2.67169 R7 2.64376 0.00035 0.00021 0.00018 0.00039 2.64415 R8 2.05222 -0.00009 -0.00049 0.00007 -0.00041 2.05181 R9 5.43697 -0.00020 -0.01386 -0.00196 -0.01402 5.42295 R10 5.43683 -0.00017 -0.01656 -0.00181 -0.01611 5.42071 R11 5.43941 -0.00011 -0.01338 -0.00133 -0.01302 5.42638 R12 2.67130 0.00072 0.00036 0.00019 0.00055 2.67185 R13 2.80624 0.00017 0.00041 -0.00009 0.00031 2.80655 R14 5.44811 -0.00006 0.00138 0.00033 0.00188 5.44998 R15 5.43841 -0.00009 0.00111 0.00049 0.00169 5.44010 R16 2.64540 0.00008 -0.00028 0.00015 -0.00013 2.64527 R17 2.04954 -0.00008 -0.00028 -0.00001 -0.00029 2.04925 R18 5.42704 -0.00003 0.00110 -0.00034 0.00111 5.42814 R19 5.43636 -0.00005 0.00200 -0.00043 0.00191 5.43827 R20 2.68360 0.00074 0.00085 0.00008 0.00093 2.68453 R21 2.05162 -0.00004 -0.00022 0.00013 -0.00009 2.05153 R22 5.43048 -0.00010 0.00047 -0.00025 0.00039 5.43087 R23 5.42488 0.00004 0.00250 0.00034 0.00308 5.42795 R24 2.68206 0.00025 -0.00014 0.00011 -0.00003 2.68203 R25 3.41841 -0.00047 0.00051 -0.00018 0.00033 3.41874 R26 5.42884 0.00006 0.00013 0.00071 0.00097 5.42982 R27 5.44014 -0.00013 -0.00001 -0.00104 -0.00116 5.43898 R28 2.05191 -0.00005 -0.00018 0.00013 -0.00004 2.05187 R29 5.42091 0.00003 0.00387 0.00103 0.00480 5.42571 R30 5.42977 0.00005 0.00186 0.00116 0.00299 5.43276 R31 5.41441 0.00002 -0.00023 -0.00102 -0.00150 5.41291 R32 5.41139 0.00015 -0.00308 0.00026 -0.00284 5.40855 R33 2.34976 0.00039 0.00041 0.00004 0.00045 2.35021 R34 2.62724 -0.00024 -0.00090 0.00009 -0.00081 2.62643 R35 5.55917 0.00068 -0.00011 0.00420 0.00410 5.56327 R36 5.45201 0.00002 0.00057 0.00042 -0.00002 5.45200 R37 5.58372 0.00026 0.00064 0.00071 0.00162 5.58534 R38 5.44782 0.00017 0.00033 0.00168 0.00106 5.44889 R39 1.85999 -0.00052 -0.00091 -0.00003 -0.00094 1.85904 R40 5.43291 -0.00024 -0.00719 -0.00241 -0.00955 5.42336 R41 7.76207 -0.00005 0.02656 -0.00022 0.02554 7.78760 R42 5.43626 -0.00005 -0.00397 -0.00142 -0.00509 5.43117 R43 5.59566 0.00010 0.00483 -0.00033 0.00461 5.60027 R44 5.43999 0.00022 -0.00218 0.00164 -0.00145 5.43854 R45 5.60153 0.00004 -0.00232 -0.00171 -0.00393 5.59760 R46 5.42235 0.00021 -0.00034 0.00194 0.00061 5.42296 R47 5.60500 0.00012 0.00416 0.00121 0.00554 5.61055 R48 5.41973 0.00034 -0.00301 0.00245 -0.00150 5.41824 R49 5.59380 0.00041 0.00435 0.00365 0.00799 5.60180 R50 5.43205 0.00019 -0.00417 0.00128 -0.00381 5.42824 R51 5.46712 0.00018 0.00233 0.00215 0.00477 5.47189 R52 7.74873 0.00000 0.00614 -0.00526 0.00003 7.74875 R53 5.45398 0.00000 -0.00247 0.00012 -0.00213 5.45185 R54 5.47105 -0.00004 -0.00238 -0.00110 -0.00321 5.46784 R55 5.48769 -0.00023 0.00003 -0.00175 -0.00168 5.48601 A1 1.47553 0.00007 -0.02348 -0.00294 -0.02652 1.44901 A2 1.54246 0.00006 -0.01054 0.00004 -0.01097 1.53150 A3 2.68441 0.00001 -0.02379 -0.00480 -0.02799 2.65642 A4 1.54650 0.00002 -0.02101 -0.00398 -0.02518 1.52132 A5 2.07501 0.00002 0.00542 0.00201 0.00619 2.08120 A6 1.24699 -0.00007 0.00161 -0.00089 0.00114 1.24814 A7 2.07532 -0.00002 -0.01362 -0.00320 -0.01831 2.05701 A8 1.95594 -0.00009 0.03025 0.00518 0.03561 1.99155 A9 2.12044 0.00003 0.00060 0.00003 -0.00062 2.11982 A10 1.63795 0.00000 0.01678 0.00144 0.01753 1.65548 A11 2.09790 -0.00010 -0.00033 0.00009 -0.00024 2.09766 A12 2.07629 0.00016 0.00040 0.00004 0.00044 2.07673 A13 2.10898 -0.00006 -0.00006 -0.00013 -0.00019 2.10879 A14 1.65955 -0.00004 -0.03964 -0.01530 -0.05434 1.60521 A15 1.65975 -0.00009 -0.03928 -0.01663 -0.05507 1.60468 A16 1.65589 -0.00003 -0.03365 -0.01461 -0.04765 1.60824 A17 2.08599 0.00000 0.01149 0.00428 0.00866 2.09465 A18 2.08190 0.00001 0.01373 0.00450 0.01143 2.09333 A19 2.07567 0.00003 0.01448 0.00516 0.01309 2.08876 A20 2.09583 -0.00005 0.00032 -0.00023 0.00009 2.09592 A21 2.06364 0.00006 -0.00009 -0.00010 -0.00019 2.06345 A22 2.12371 -0.00001 -0.00022 0.00032 0.00010 2.12382 A23 2.15003 0.00007 0.00836 0.00270 0.01165 2.16168 A24 2.15310 0.00011 0.00523 0.00240 0.00764 2.16073 A25 1.91921 -0.00018 -0.00042 -0.00028 -0.00309 1.91612 A26 2.09286 -0.00017 -0.00053 0.00009 -0.00045 2.09241 A27 2.08362 0.00016 -0.00010 0.00012 0.00002 2.08363 A28 2.10671 0.00001 0.00065 -0.00021 0.00044 2.10714 A29 2.14979 0.00002 0.00577 0.00295 0.00933 2.15912 A30 2.14392 0.00008 0.00722 0.00282 0.01071 2.15463 A31 1.89994 -0.00007 -0.00314 0.00018 -0.00515 1.89480 A32 2.09830 0.00026 0.00051 0.00018 0.00069 2.09898 A33 2.10235 -0.00012 -0.00035 0.00009 -0.00026 2.10209 A34 2.08254 -0.00015 -0.00015 -0.00027 -0.00043 2.08211 A35 2.14771 0.00001 0.00801 0.00328 0.01165 2.15936 A36 2.14985 0.00010 0.00587 0.00249 0.00892 2.15877 A37 1.90040 -0.00009 -0.00334 0.00047 -0.00491 1.89549 A38 2.08692 0.00001 0.00003 -0.00034 -0.00031 2.08661 A39 2.06334 0.00010 -0.00219 0.00048 -0.00172 2.06163 A40 2.13269 -0.00011 0.00207 -0.00013 0.00193 2.13462 A41 1.88168 -0.00001 0.02090 0.00358 0.02448 1.90616 A42 1.88978 -0.00005 0.01098 0.00008 0.01078 1.90057 A43 1.89650 -0.00001 0.00541 0.00438 0.00861 1.90511 A44 2.09455 0.00005 0.00004 0.00021 0.00024 2.09479 A45 2.09210 0.00001 -0.00078 -0.00016 -0.00093 2.09117 A46 2.09652 -0.00005 0.00073 -0.00005 0.00068 2.09720 A47 1.83869 -0.00004 0.00417 -0.00068 0.00360 1.84229 A48 1.82638 -0.00009 0.00530 -0.00053 0.00509 1.83146 A49 1.81616 0.00002 -0.00888 0.00123 -0.00850 1.80766 A50 2.07473 0.00031 -0.01330 -0.00128 -0.01459 2.06014 A51 1.81891 0.00000 0.00936 0.00235 0.01210 1.83101 A52 1.84110 -0.00006 0.01438 0.00288 0.01743 1.85853 A53 1.80753 0.00002 -0.00539 0.00326 -0.00282 1.80471 A54 2.19175 -0.00012 -0.00074 0.00008 -0.00066 2.19110 A55 1.96983 -0.00008 0.00005 0.00002 0.00008 1.96991 A56 2.12160 0.00020 0.00069 -0.00011 0.00058 2.12218 A57 1.54437 -0.00001 0.00860 0.00295 0.01178 1.55615 A58 1.81838 -0.00004 -0.00171 0.00056 -0.00164 1.81674 A59 1.26478 -0.00002 -0.00062 -0.00033 -0.00090 1.26388 A60 1.54544 0.00005 0.00563 0.00256 0.00837 1.55380 A61 1.81917 -0.00009 -0.00026 -0.00003 -0.00072 1.81845 A62 1.26552 -0.00011 0.00073 -0.00061 0.00008 1.26560 A63 1.92753 -0.00006 0.00031 0.00038 0.00069 1.92822 A64 2.17952 -0.00005 -0.00406 -0.00313 -0.00711 2.17241 A65 2.22273 0.00005 -0.00227 0.00196 -0.00030 2.22242 A66 1.79643 0.00002 0.00184 0.00044 0.00207 1.79849 A67 2.18733 -0.00003 -0.00768 -0.00425 -0.01178 2.17555 A68 1.71424 0.00006 -0.00450 0.00062 -0.00421 1.71003 A69 2.20474 0.00016 -0.00059 0.00362 0.00262 2.20737 A70 1.79723 -0.00002 -0.00167 0.00001 -0.00197 1.79526 A71 1.80378 -0.00012 0.00175 -0.00030 0.00132 1.80510 A72 1.53615 0.00009 0.00773 0.00312 0.01106 1.54721 A73 1.82249 -0.00001 -0.00180 0.00004 -0.00226 1.82022 A74 1.26779 0.00003 0.00102 0.00072 0.00190 1.26970 A75 1.54489 -0.00002 0.00879 0.00173 0.01076 1.55565 A76 1.82534 -0.00007 0.00036 0.00106 0.00099 1.82633 A77 1.27115 0.00005 0.00135 0.00073 0.00213 1.27328 A78 1.53543 0.00007 0.00473 0.00130 0.00624 1.54167 A79 1.82539 -0.00001 -0.00235 -0.00048 -0.00315 1.82224 A80 1.27694 -0.00012 0.00180 -0.00087 0.00074 1.27768 A81 1.53617 -0.00004 0.00791 0.00178 0.00979 1.54595 A82 1.82296 -0.00009 -0.00232 0.00046 -0.00229 1.82067 A83 1.27357 -0.00006 0.00132 -0.00043 0.00080 1.27437 A84 1.79202 -0.00006 0.00217 0.00044 0.00241 1.79443 A85 2.24437 0.00003 0.00726 0.00040 0.00772 2.25210 A86 2.22622 0.00002 -0.00500 0.00054 -0.00456 2.22167 A87 1.79185 0.00004 -0.00240 0.00038 -0.00236 1.78949 A88 1.77139 -0.00006 -0.00160 -0.00066 -0.00233 1.76906 A89 2.26171 -0.00012 0.00609 -0.00233 0.00379 2.26551 A90 1.74900 0.00006 0.00257 0.00199 0.00452 1.75352 A91 2.19266 -0.00003 -0.00201 0.00320 0.00116 2.19383 A92 1.79783 -0.00001 0.00016 0.00061 0.00025 1.79808 A93 1.77909 0.00015 -0.00181 -0.00031 -0.00230 1.77679 A94 2.26259 0.00000 0.00235 -0.00265 -0.00017 2.26242 A95 1.76006 -0.00004 -0.00247 -0.00093 -0.00375 1.75631 A96 2.19928 -0.00013 -0.00138 0.00217 0.00051 2.19979 A97 1.79094 0.00006 -0.00019 0.00128 0.00098 1.79192 A98 1.77290 0.00015 -0.00202 0.00000 -0.00196 1.77094 A99 2.25987 -0.00010 0.00527 -0.00243 0.00273 2.26260 A100 2.21732 0.00008 -0.00068 0.00287 0.00230 2.21962 A101 1.76295 0.00005 -0.00309 -0.00015 -0.00329 1.75966 A102 2.45560 0.00001 0.00232 0.00017 0.00114 2.45674 A103 2.45447 -0.00002 0.00571 0.00165 0.00582 2.46030 A104 1.58370 -0.00005 0.00208 -0.00117 0.00022 1.58391 A105 2.45070 0.00001 0.00756 0.00164 0.00791 2.45861 D1 -0.00251 0.00001 0.00770 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0.00003 -0.00392 0.00618 0.00227 -0.00301 D75 -1.19273 0.00000 -0.04294 -0.01557 -0.05835 -1.25108 D76 0.05495 -0.00003 -0.04099 -0.01516 -0.05590 -0.00096 D77 1.59122 0.00002 -0.00640 -0.00155 -0.00773 1.58349 D78 2.83890 0.00000 -0.00445 -0.00114 -0.00529 2.83361 D79 1.18578 -0.00009 0.04622 0.01611 0.06211 1.24789 D80 -0.06287 0.00000 0.04387 0.01603 0.05966 -0.00322 D81 -1.59742 -0.00010 0.00880 0.00200 0.01054 -1.58689 D82 -2.84607 -0.00001 0.00646 0.00191 0.00808 -2.83799 D83 -0.00033 -0.00003 0.00110 -0.00085 0.00026 -0.00007 D84 3.14038 0.00001 0.00295 -0.00098 0.00198 -3.14082 D85 -3.13874 -0.00008 -0.00405 -0.00037 -0.00442 3.14002 D86 0.00197 -0.00005 -0.00220 -0.00050 -0.00270 -0.00073 D87 -1.14841 -0.00004 -0.03685 -0.01549 -0.05224 -1.20065 D88 0.09962 0.00001 -0.03336 -0.01386 -0.04691 0.05271 D89 1.56063 0.00006 -0.01349 -0.00136 -0.01456 1.54607 D90 2.80866 0.00011 -0.00999 0.00026 -0.00923 2.79943 D91 1.13196 0.00011 0.03804 0.01771 0.05564 1.18760 D92 -0.12170 0.00006 0.03418 0.01658 0.05051 -0.07118 D93 -1.57883 0.00003 0.01520 0.00360 0.01848 -1.56036 D94 -2.83249 -0.00002 0.01134 0.00247 0.01335 -2.81914 D95 -0.00440 0.00010 0.00322 0.00071 0.00393 -0.00047 D96 3.11452 -0.00002 -0.00138 0.00087 -0.00051 3.11401 D97 3.13807 0.00007 0.00139 0.00084 0.00222 3.14029 D98 -0.02620 -0.00006 -0.00322 0.00099 -0.00221 -0.02841 D99 -1.14968 0.00005 -0.03548 -0.01524 -0.05037 -1.20004 D100 0.10730 -0.00005 -0.03194 -0.01572 -0.04746 0.05984 D101 1.57089 0.00012 -0.01048 -0.00021 -0.01022 1.56067 D102 2.82787 0.00002 -0.00695 -0.00069 -0.00732 2.82055 D103 1.15137 0.00002 0.03685 0.01664 0.05312 1.20449 D104 -0.10261 0.00009 0.03292 0.01664 0.04929 -0.05333 D105 -1.56857 -0.00001 0.01119 0.00135 0.01219 -1.55638 D106 -2.82255 0.00005 0.00726 0.00135 0.00836 -2.81419 D107 0.00665 -0.00010 -0.00522 0.00037 -0.00486 0.00179 D108 3.14149 -0.00011 -0.00599 0.00040 -0.00559 3.13590 D109 -3.11134 0.00003 -0.00038 0.00020 -0.00018 -3.11152 D110 0.02351 0.00002 -0.00115 0.00024 -0.00091 0.02260 D111 2.73422 0.00003 0.01868 -0.00243 0.01625 2.75047 D112 -0.43067 -0.00009 0.01392 -0.00227 0.01165 -0.41902 D113 -1.77545 0.00000 -0.01303 -0.00211 -0.01515 -1.79060 D114 0.86094 0.00006 -0.02537 -0.00410 -0.02952 0.83142 D115 0.26905 -0.00007 0.01373 0.00227 0.01647 0.28552 D116 2.90544 -0.00001 0.00139 0.00028 0.00210 2.90753 D117 1.76316 -0.00001 0.02056 0.00480 0.02516 1.78832 D118 -0.19784 -0.00002 0.02998 0.00618 0.03628 -0.16157 D119 -0.86740 -0.00003 0.03840 0.00748 0.04598 -0.82142 D120 -0.27616 0.00003 -0.01272 -0.00186 -0.01512 -0.29128 D121 -2.23716 0.00002 -0.00329 -0.00048 -0.00400 -2.24116 D122 -2.90672 0.00001 0.00513 0.00081 0.00571 -2.90101 D123 0.28687 0.00010 -0.00770 0.00021 -0.00757 0.27930 D124 -1.76986 0.00007 -0.01129 -0.00106 -0.01189 -1.78175 D125 1.00958 0.00004 -0.00877 0.00001 -0.00878 1.00080 D126 2.20350 0.00000 -0.00370 -0.00015 -0.00394 2.19957 D127 0.14678 -0.00003 -0.00730 -0.00142 -0.00826 0.13852 D128 2.92622 -0.00007 -0.00477 -0.00035 -0.00514 2.92107 D129 1.76382 0.00000 0.01344 0.00268 0.01547 1.77929 D130 -0.26894 0.00002 0.00691 0.00122 0.00814 -0.26080 D131 -0.98224 -0.00004 0.00519 0.00057 0.00558 -0.97666 D132 -0.16184 0.00007 0.01020 0.00316 0.01286 -0.14898 D133 -2.19460 0.00009 0.00367 0.00170 0.00554 -2.18906 D134 -2.90790 0.00003 0.00195 0.00105 0.00298 -2.90492 D135 -1.76619 0.00001 -0.01635 -0.00280 -0.01871 -1.78491 D136 0.26844 0.00006 -0.01765 -0.00358 -0.02123 0.24721 D137 0.98374 0.00010 -0.02078 -0.00464 -0.02540 0.95834 D138 0.15629 -0.00005 0.00068 0.00233 0.00359 0.15987 D139 2.19092 0.00000 -0.00062 0.00155 0.00107 2.19199 D140 2.90622 0.00004 -0.00375 0.00048 -0.00310 2.90312 D141 1.75317 0.00008 0.01551 0.00410 0.01948 1.77265 D142 -1.01677 -0.00007 0.00981 0.00288 0.01270 -1.00406 D143 -0.15285 0.00009 0.00220 -0.00072 0.00104 -0.15181 D144 -2.92279 -0.00006 -0.00350 -0.00194 -0.00574 -2.92853 D145 -3.14094 -0.00001 0.00124 -0.00192 -0.00068 3.14157 D146 0.00087 0.00000 0.00073 -0.00149 -0.00075 0.00012 D147 -0.44811 -0.00009 0.00618 0.00033 0.00575 -0.44236 D148 1.47287 -0.00003 -0.00512 -0.00098 -0.00724 1.46563 D149 2.27651 0.00000 -0.00832 -0.00057 -0.00991 2.26660 D150 -2.28757 -0.00005 0.01079 0.00069 0.01131 -2.27625 D151 -0.36659 0.00000 -0.00050 -0.00062 -0.00168 -0.36826 D152 0.43706 0.00003 -0.00371 -0.00021 -0.00435 0.43271 D153 0.30845 -0.00008 -0.00240 -0.00389 -0.00641 0.30204 D154 1.77060 -0.00009 0.00737 -0.00098 0.00669 1.77729 D155 0.45860 0.00015 -0.00701 -0.00072 -0.00684 0.45177 D156 -2.27721 0.00008 0.00350 0.00023 0.00462 -2.27259 D157 2.29846 0.00005 -0.00926 -0.00154 -0.01039 2.28807 D158 -0.43736 -0.00002 0.00126 -0.00059 0.00107 -0.43628 D159 -0.30369 0.00000 0.00615 0.00306 0.00931 -0.29438 D160 -1.76693 -0.00006 -0.00028 0.00044 -0.00006 -1.76699 D161 -1.05726 0.00004 0.00985 0.00351 0.01325 -1.04401 D162 1.66475 0.00007 -0.00153 0.00088 -0.00082 1.66393 D163 -0.05669 -0.00006 -0.01489 -0.00430 -0.01909 -0.07579 D164 2.29773 -0.00003 -0.00659 -0.00339 -0.01011 2.28763 D165 -2.31264 -0.00005 -0.00396 0.00008 -0.00382 -2.31646 D166 0.04179 -0.00002 0.00433 0.00099 0.00517 0.04696 D167 -0.51619 -0.00008 -0.00854 -0.00254 -0.01177 -0.52796 D168 1.49588 -0.00007 -0.00075 -0.00053 -0.00246 1.49342 D169 2.29958 -0.00006 -0.00222 -0.00003 -0.00333 2.29625 D170 -2.36237 -0.00004 -0.00390 -0.00144 -0.00550 -2.36787 D171 -0.35030 -0.00003 0.00388 0.00056 0.00381 -0.34649 D172 0.45340 -0.00002 0.00241 0.00106 0.00294 0.45634 D173 0.29347 -0.00009 -0.00967 -0.00593 -0.01565 0.27782 D174 1.74613 0.00002 -0.00032 -0.00234 -0.00229 1.74384 D175 0.53643 0.00005 0.00428 0.00022 0.00515 0.54158 D176 -1.52037 0.00006 -0.00128 -0.00108 -0.00118 -1.52155 D177 -2.31447 0.00007 0.00337 -0.00079 0.00358 -2.31088 D178 2.38232 -0.00002 0.00159 0.00068 0.00246 2.38478 D179 0.32552 -0.00001 -0.00397 -0.00062 -0.00387 0.32165 D180 -0.46857 0.00000 0.00068 -0.00033 0.00089 -0.46768 D181 -0.27596 0.00006 0.00541 0.00309 0.00851 -0.26745 D182 -1.73815 0.00005 -0.00444 0.00135 -0.00347 -1.74162 D183 -0.52763 -0.00012 -0.00445 -0.00035 -0.00550 -0.53313 D184 2.31419 0.00001 0.00008 0.00130 0.00060 2.31479 D185 -2.37599 -0.00010 -0.00021 0.00048 -0.00008 -2.37607 D186 0.46584 0.00003 0.00433 0.00212 0.00601 0.47185 D187 0.28205 0.00002 -0.01192 -0.00316 -0.01510 0.26695 D188 1.73565 0.00006 -0.00544 -0.00185 -0.00706 1.72859 D189 0.52330 0.00005 -0.00075 -0.00232 -0.00261 0.52069 D190 -1.49831 0.00004 0.00149 -0.00056 0.00194 -1.49637 D191 -2.29763 0.00002 0.00301 -0.00136 0.00250 -2.29512 D192 2.36926 -0.00002 -0.00597 -0.00236 -0.00830 2.36096 D193 0.34765 -0.00003 -0.00373 -0.00060 -0.00376 0.34390 D194 -0.45166 -0.00006 -0.00221 -0.00141 -0.00319 -0.45485 D195 -0.29194 0.00005 0.01000 0.00458 0.01457 -0.27737 D196 -1.74616 0.00008 0.00021 0.00294 0.00294 -1.74322 D197 -0.00074 -0.00004 0.00687 0.00170 0.00858 0.00783 D198 2.35734 -0.00003 0.00822 -0.00116 0.00696 2.36430 D199 -2.35560 0.00006 -0.00140 0.00305 0.00183 -2.35377 D200 0.00248 0.00007 -0.00005 0.00019 0.00022 0.00270 D201 1.16461 -0.00001 0.00243 -0.00222 0.00010 1.16471 D202 -1.68740 -0.00010 -0.00344 -0.00256 -0.00593 -1.69333 Item Value Threshold Converged? Maximum Force 0.001331 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.311816 0.001800 NO RMS Displacement 0.024610 0.001200 NO Predicted change in Energy=-6.474635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.070208 -0.865830 1.799797 2 6 0 0.318429 0.894059 -3.415184 3 52 0 0.727994 0.478802 6.546785 4 6 0 1.178763 0.485275 -4.459954 5 48 0 3.582295 0.494591 6.250320 6 6 0 1.965904 -0.680241 -4.314908 7 48 0 -0.767098 2.897812 6.170639 8 6 0 1.892758 -1.428852 -3.134351 9 48 0 -0.599656 -1.877739 7.510985 10 6 0 1.030690 -1.022193 -2.080997 11 52 0 3.110781 -0.797474 1.746588 12 6 0 0.243854 0.149171 -2.233062 13 52 0 -1.430154 1.635377 1.420374 14 16 0 0.948954 -2.056118 -0.598690 15 52 0 -1.242270 -3.315870 2.829372 16 6 0 1.224229 1.308588 -5.695187 17 52 0 5.060145 2.656235 5.041707 18 8 0 0.562788 2.341647 -5.900170 19 52 0 5.213932 -1.875758 6.331240 20 8 0 2.105643 0.807746 -6.645942 21 48 0 4.132475 -2.649298 3.691567 22 1 0 -0.277938 1.791973 -3.545549 23 48 0 3.995187 1.858493 2.415617 24 1 0 2.622428 -0.982893 -5.123201 25 1 0 2.493658 -2.324838 -3.013098 26 52 0 -3.634496 2.994084 6.030207 27 52 0 0.293171 5.230518 4.860645 28 1 0 -0.422330 0.466101 -1.436366 29 52 0 0.634367 -4.470725 7.624412 30 52 0 -3.451462 -2.220144 7.492185 31 1 0 2.108024 1.378238 -7.447393 32 48 0 0.324063 3.727755 2.308213 33 48 0 -3.484670 1.579195 3.430554 34 48 0 -3.340096 -2.367473 4.533600 35 48 0 0.603314 -4.519514 4.656003 36 48 0 3.030275 4.570012 4.306367 37 48 0 3.330171 -4.016235 6.760145 38 52 0 2.984225 4.320033 1.329821 39 52 0 3.321319 -5.372258 4.096450 40 48 0 -4.459926 0.275529 6.489251 41 52 0 -5.434950 -0.516779 3.786209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.509524 0.000000 3 Te 4.977410 9.979028 0.000000 4 C 6.499143 1.413798 11.015967 0.000000 5 Cd 5.830321 10.209523 2.869700 10.976658 0.000000 6 C 6.404509 2.449919 10.993279 1.413880 10.752534 7 Cd 5.828408 9.852989 2.868518 11.073220 4.969813 8 C 5.290038 2.820159 9.935805 2.435342 9.727601 9 Cd 5.838693 11.309593 2.871519 12.330855 4.970506 10 C 4.000942 2.441187 8.762604 2.820252 8.844329 11 Te 3.041806 6.107569 5.508943 6.625654 4.709072 12 C 4.162251 1.399226 8.799361 2.438457 9.123172 13 Te 2.941272 5.195162 5.681140 6.535093 7.053680 14 S 2.818105 4.127196 7.585015 4.628267 7.768496 15 Te 2.964004 7.691148 5.665743 8.569969 7.035548 16 C 7.888894 2.488117 12.280093 1.485164 12.203205 17 Te 6.914795 9.854346 5.076811 10.490936 2.884007 18 O 8.355839 2.886240 12.586666 2.428943 12.655570 19 Te 6.929056 11.253027 5.070903 11.760397 2.878774 20 O 8.847280 3.693154 13.268540 2.396171 12.984304 21 Cd 4.823024 8.809553 5.433946 9.219395 4.090715 22 H 5.979787 1.085771 10.226999 2.159994 10.608659 23 Cd 4.817325 6.960382 5.444690 7.555888 4.090924 24 H 7.379393 3.427636 11.912767 2.163235 11.509183 25 H 5.582631 3.905713 10.117773 3.423314 9.743984 26 Te 6.820567 10.452326 5.062095 11.811226 7.640549 27 Te 6.825244 9.343171 5.060725 10.496436 5.931149 28 H 3.534033 2.155827 8.065612 3.421396 8.667351 29 Te 6.873113 12.278168 5.066347 13.072498 5.935720 30 Te 6.829319 11.953285 5.064182 13.100072 7.641057 31 H 9.731344 4.437994 14.090794 3.253567 13.805131 32 Cd 4.628601 6.386480 5.355777 7.553295 6.050589 33 Cd 4.612448 7.861113 5.354278 9.230623 7.685664 34 Cd 4.621556 9.338391 5.357569 10.461466 7.684922 35 Cd 4.668138 9.722756 5.345443 10.415360 6.046273 36 Cd 6.677819 8.971571 5.201727 9.846906 4.548927 37 Cd 6.719930 11.692685 5.198289 12.279364 4.546541 38 Te 5.967039 6.431083 6.860201 7.175413 6.261231 39 Te 6.012673 10.232728 6.853057 10.588357 6.255172 40 Cd 6.619350 11.014222 5.192219 12.317626 8.048751 41 Te 5.862971 9.324800 6.825967 10.618122 9.402415 6 7 8 9 10 6 C 0.000000 7 Cd 11.411330 0.000000 8 C 1.399815 10.600835 0.000000 9 Cd 12.160092 4.962907 10.942431 0.000000 10 C 2.445796 9.310637 1.420595 9.767092 0.000000 11 Te 6.169783 6.947324 5.070087 6.939927 4.362072 12 C 2.826211 8.899395 2.453846 9.988309 1.419270 13 Te 7.056115 4.959677 6.416912 7.080060 5.037661 14 S 4.091150 8.562129 2.777374 8.258137 1.809120 15 Te 8.263151 7.071047 6.996802 4.939502 5.876991 16 C 2.531935 12.136262 3.807675 13.707013 4.304924 17 Te 10.404453 5.940506 9.673066 7.660783 8.972193 18 O 3.689661 12.156576 4.861608 14.107217 5.110816 19 Te 11.194615 7.654116 10.041282 5.932083 9.433653 20 O 2.768998 13.299841 4.168808 14.661141 5.034176 21 Cd 8.524955 7.805257 7.286905 6.129953 6.752113 22 H 3.426162 9.791142 3.905729 11.654065 3.431756 23 Cd 7.474164 6.153026 6.784467 7.812476 6.107874 24 H 1.084417 12.413685 2.164907 13.069247 3.433684 25 H 2.162853 11.056655 1.085622 10.978379 2.169325 26 Te 12.324226 2.872448 11.580243 5.927699 10.182635 27 Te 11.042005 2.877807 10.527386 7.638635 9.371591 28 H 3.912003 7.993660 3.440005 9.250952 2.177575 29 Te 12.597148 7.640216 11.251113 2.873892 10.307493 30 Te 13.081537 5.928387 11.920994 2.872350 10.638166 31 H 3.750999 14.000936 5.150575 15.546253 5.976699 32 Cd 8.123534 4.098509 7.659824 7.703483 6.505880 33 Cd 9.736837 4.078236 9.003503 6.076480 7.585044 34 Cd 10.454496 6.084689 9.330661 4.076110 8.041544 35 Cd 9.852609 7.693430 8.479651 4.071490 7.602701 36 Cd 10.150095 4.548824 9.625207 8.063464 8.721784 37 Cd 11.646754 8.058485 10.327718 4.536570 9.613412 38 Te 7.609381 6.287183 7.360015 9.458508 6.632447 39 Te 9.726414 9.455764 8.359171 6.264563 7.894992 40 Cd 12.606929 4.540359 11.656553 4.536760 10.260609 41 Te 10.973944 6.255699 10.120342 6.253498 8.745515 11 12 13 14 15 11 Te 0.000000 12 C 4.995299 0.000000 13 Te 5.161905 4.284706 0.000000 14 S 3.428995 2.834014 4.833622 0.000000 15 Te 5.144297 6.312155 5.151254 4.259113 0.000000 16 C 7.960816 3.780436 7.601563 6.113208 10.006864 17 Te 5.156156 9.077681 7.502012 8.421534 8.959962 18 O 8.649812 4.284432 7.619777 6.898924 10.557965 19 Te 5.158001 10.106892 8.977112 8.139195 7.484621 20 O 8.603580 4.834614 8.846033 6.790354 10.862518 21 Cd 2.873335 7.619319 7.379674 5.375218 5.484121 22 H 6.796717 2.166492 5.100247 4.999704 8.225546 23 Cd 2.878182 6.213251 5.520381 5.804287 7.374021 24 H 6.889620 3.910510 8.130015 4.942017 9.144511 25 H 5.036694 3.433773 7.122870 2.878835 7.005266 26 Te 8.844437 9.561210 5.287321 9.510774 7.468842 27 Te 7.346629 8.726007 5.265961 9.128496 8.917645 28 H 4.920435 1.085804 3.247134 2.990603 5.759525 29 Te 7.360314 10.893380 8.946330 8.576054 5.277108 30 Te 8.837358 10.670025 7.471119 9.211559 5.274748 31 H 9.500975 5.672300 9.551027 7.748740 11.784354 32 Cd 5.344054 5.782376 2.871163 6.503364 7.234477 33 Cd 7.210012 6.929892 2.874895 7.007662 5.417696 34 Cd 7.200426 8.060143 5.418751 6.695766 2.864389 35 Cd 5.348426 8.329768 7.244789 5.813741 2.862084 36 Cd 5.947172 8.370909 6.069305 8.502769 9.089736 37 Cd 5.961905 10.380449 9.116719 7.979017 6.070314 38 Te 5.136009 6.131873 5.167429 6.965399 8.855447 39 Te 5.147313 8.945373 8.879461 6.218460 5.163387 40 Cd 8.997766 9.910613 6.059886 9.215827 6.053609 41 Te 8.790242 8.302043 5.125167 7.896273 5.131180 16 17 18 19 20 16 C 0.000000 17 Te 11.480910 0.000000 18 O 1.243677 11.834266 0.000000 19 Te 13.064943 4.714394 13.748710 0.000000 20 O 1.389845 12.196193 2.299876 13.611388 0.000000 21 Cd 10.594050 5.552669 11.386554 2.955636 11.087077 22 H 2.666667 10.148056 2.559923 11.881239 4.032692 23 Cd 8.588699 2.943956 9.009279 5.546357 9.315916 24 H 2.744635 11.068472 3.987276 11.777831 2.406698 25 H 4.691145 9.812126 5.817175 9.742598 4.812608 26 Te 12.803631 8.757172 12.663995 10.104487 14.085951 27 Te 11.299292 5.420678 11.145107 8.767878 12.459836 28 H 4.643113 8.764682 4.941020 9.878636 5.800608 29 Te 14.531350 8.777895 15.143575 5.420200 15.286266 30 Te 14.429859 10.110953 14.706438 8.749597 15.489873 31 H 1.963713 12.896740 2.389521 14.494339 0.983764 32 Cd 8.409345 5.572308 8.328015 8.455467 9.585268 33 Cd 10.272591 8.761832 10.199298 9.798793 11.549135 34 Cd 11.788748 9.801014 12.094291 8.754695 12.834338 35 Cd 11.895354 8.455973 12.590074 5.572581 12.584540 36 Cd 10.673790 2.885072 10.734408 7.100452 11.617344 37 Cd 13.708539 7.104062 14.434842 2.883427 14.300120 38 Te 7.843285 4.566811 7.877191 8.268834 8.759044 39 Te 12.037760 8.268842 12.924637 4.560897 12.452683 40 Cd 13.484709 9.919421 13.527537 9.911435 14.694327 41 Te 11.729173 11.035910 11.746038 11.032800 12.940042 21 22 23 24 25 21 Cd 0.000000 22 H 9.568305 0.000000 23 Cd 4.686904 7.334815 0.000000 24 H 9.097102 4.312887 8.172620 0.000000 25 H 6.909669 4.991331 7.016109 2.503983 0.000000 26 Te 9.881439 10.217957 8.518620 13.392683 12.150167 27 Te 8.842991 9.100212 5.572579 11.987873 11.131998 28 H 7.533103 2.495483 6.024199 4.996288 4.333406 29 Te 5.569707 12.838291 8.859213 13.364842 11.009924 30 Te 8.493819 12.165521 9.892391 14.055991 12.071304 31 H 12.016483 4.592209 10.053407 3.352823 5.790031 32 Cd 7.555426 6.194851 4.121022 9.093877 8.346099 33 Cd 8.716030 7.680783 7.553566 10.817933 9.617824 34 Cd 7.525142 9.589079 8.726454 11.433397 9.538718 35 Cd 4.108871 10.386381 7.563273 10.593268 8.197872 36 Cd 7.328796 8.961828 3.443592 10.950701 10.069830 37 Cd 3.453749 12.367743 7.336865 12.284786 9.953736 38 Te 7.447677 6.387647 2.874053 8.360228 7.953359 39 Te 2.869917 11.076146 7.454063 10.235084 7.779297 40 Cd 9.497948 10.976604 9.517836 13.659884 12.058561 41 Te 9.802663 9.256337 9.820790 12.021489 10.600117 26 27 28 29 30 26 Te 0.000000 27 Te 4.668627 0.000000 28 H 8.512251 7.928679 0.000000 29 Te 8.745745 10.093014 10.372394 0.000000 30 Te 5.418400 8.744120 9.803600 4.666540 0.000000 31 H 14.738833 13.023884 6.585372 16.233956 16.341579 32 Cd 5.482856 2.962121 5.021688 9.776161 8.746751 33 Cd 2.963537 5.445127 5.856946 8.435427 5.561737 34 Cd 5.574298 8.428348 7.223780 5.456477 2.964344 35 Cd 8.735080 9.757109 7.938845 2.968973 5.456394 36 Cd 7.062177 2.869709 7.857579 9.923947 9.913050 37 Cd 9.908782 9.916345 10.067541 2.867208 7.053536 38 Te 8.225524 4.531829 5.840308 11.064409 11.052906 39 Te 11.050722 11.053168 8.872057 4.525372 8.205936 40 Cd 2.877949 7.056642 8.896848 7.054597 2.872501 41 Te 4.539088 8.185182 7.305320 8.197688 4.535409 31 32 33 34 35 31 H 0.000000 32 Cd 10.191888 0.000000 33 Cd 12.233084 4.514688 0.000000 34 Cd 13.684171 7.451860 4.100463 0.000000 35 Cd 13.547687 8.579483 7.443627 4.494079 0.000000 36 Cd 12.214289 3.467795 7.221949 9.421356 9.414449 37 Cd 15.246249 9.424742 9.425342 7.222768 3.480870 38 Te 9.298460 2.895602 7.332932 9.745973 9.740114 39 Te 13.427643 9.746362 9.751287 7.320811 2.903071 40 Cd 15.446164 7.230871 3.465010 3.473335 7.210384 41 Te 13.663139 7.305256 2.884993 2.893454 7.296510 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.935021 0.000000 38 Te 2.987380 9.954972 0.000000 39 Te 9.948744 2.989004 10.085058 0.000000 40 Cd 8.905654 8.898216 9.919331 9.908117 0.000000 41 Te 9.889693 9.895344 10.015543 10.017193 2.980749 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.687455 0.019586 2.396923 2 6 0 -5.143857 0.758285 5.551230 3 52 0 0.994091 0.078974 -2.287464 4 6 0 -5.848800 -0.178330 6.341567 5 48 0 -0.365706 -2.369833 -2.911541 6 6 0 -5.287576 -1.449250 6.603958 7 48 0 -0.272928 2.598148 -2.813597 8 6 0 -4.032574 -1.779371 6.079101 9 48 0 3.730786 0.017679 -1.420076 10 6 0 -3.320281 -0.842438 5.283561 11 52 0 -2.012449 -2.565959 1.495854 12 6 0 -3.889867 0.431264 5.023596 13 52 0 -2.010442 2.585005 1.831752 14 16 0 -1.684454 -1.313278 4.670947 15 52 0 2.146410 -0.102936 3.256877 16 6 0 -7.176537 0.214149 6.878955 17 52 0 -3.178580 -2.533949 -3.526601 18 8 0 -7.735031 1.310280 6.696438 19 52 0 0.633645 -4.978606 -2.216598 20 8 0 -7.770401 -0.788391 7.636523 21 48 0 0.009534 -4.407841 0.615450 22 1 0 -5.591599 1.728958 5.360919 23 48 0 -3.784708 -1.989831 -0.697569 24 1 0 -5.838532 -2.159147 7.210962 25 1 0 -3.593515 -2.752869 6.274304 26 52 0 0.751580 5.120122 -1.896542 27 52 0 -3.092797 2.881848 -3.313220 28 1 0 -3.351716 1.156859 4.421204 29 52 0 5.064824 -2.361596 -0.515283 30 52 0 5.122084 2.302450 -0.373888 31 1 0 -8.645557 -0.491963 7.974197 32 48 0 -3.621932 2.123195 -0.499216 33 48 0 0.085132 4.304043 0.873370 34 48 0 3.388573 2.166176 2.026883 35 48 0 3.316432 -2.325052 1.884006 36 48 0 -4.098451 0.194267 -3.341356 37 48 0 3.127072 -4.444824 -0.870474 38 52 0 -5.708187 0.141856 -0.825319 39 52 0 2.446731 -5.093549 1.966856 40 48 0 3.224358 4.448322 -0.586333 41 52 0 2.531141 4.918570 2.274292 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0101763 0.0097181 0.0079188 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3898.1495410857 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15859 LenP2D= 42199. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7603 S= 0.5051 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) = -1160.85049122 A.U. after 15 cycles Convg = 0.7870D-08 -V/T = 2.1821 = 0.0000 = 0.0000 = 0.5000 = 0.7600 S= 0.5050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7600, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15859 LenP2D= 42199. 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 -0.000300370 -0.000480526 0.001817133 2 6 -0.000172846 0.000238827 0.000276491 3 52 0.000331905 0.000400819 0.000981909 4 6 0.000017738 0.000144697 -0.000478672 5 48 0.000008765 -0.000132275 -0.000128568 6 6 0.000353446 -0.000097522 -0.000024555 7 48 -0.000164930 -0.000010158 -0.000483279 8 6 0.000038558 0.000037044 -0.000076498 9 48 -0.000181497 -0.000248884 -0.000218377 10 6 0.000054166 -0.000323362 0.000180140 11 52 0.000019544 0.000199931 -0.000324554 12 6 -0.000083398 -0.000086395 0.000108726 13 52 0.000068299 0.000410018 -0.000274271 14 16 0.000142415 0.000047727 -0.001059495 15 52 -0.000208453 0.000221505 -0.000418078 16 6 0.000115345 -0.000004985 -0.000100450 17 52 0.000191318 0.000066561 0.000353584 18 8 -0.000079495 0.000087609 0.000000236 19 52 0.000202367 0.000244032 -0.000046633 20 8 0.000016734 -0.000036102 -0.000000440 21 48 -0.000238094 -0.000170616 0.000111192 22 1 -0.000127218 -0.000020510 -0.000002859 23 48 -0.000498118 -0.000266135 -0.000378306 24 1 -0.000027431 -0.000133295 -0.000003717 25 1 -0.000011159 -0.000037977 -0.000010415 26 52 0.000287309 0.000189048 -0.000279834 27 52 -0.000249475 -0.000023879 0.000025803 28 1 0.000046234 0.000011156 0.000047118 29 52 -0.000446995 0.000085436 0.000019690 30 52 0.000138708 -0.000243649 0.000288506 31 1 -0.000026742 -0.000014252 0.000093365 32 48 0.000004788 -0.000216499 0.000118799 33 48 -0.000195995 -0.000205910 0.000175806 34 48 0.000128339 0.000247407 -0.000012978 35 48 0.000555753 0.000081996 0.000085051 36 48 0.000227694 0.000083871 0.000244531 37 48 0.000191109 -0.000109213 -0.000245831 38 52 0.000203980 0.000104669 -0.000250859 39 52 -0.000067366 0.000005524 0.000039912 40 48 -0.000280705 -0.000012058 -0.000120661 41 52 0.000015775 -0.000033677 -0.000028660 ------------------------------------------------------------------- Cartesian Forces: Max 0.001817133 RMS 0.000290668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001045742 RMS 0.000118057 Search for a local minimum. Step number 44 out of a maximum of 100 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= -1.34D-04 DEPred=-6.47D-05 R= 2.07D+00 SS= 1.41D+00 RLast= 6.35D-01 DXNew= 2.0642D+00 1.9050D+00 Trust test= 2.07D+00 RLast= 6.35D-01 DXMaxT set to 1.91D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 -1 0 1 -1 ITU= 1 -1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00010 0.00225 0.00320 0.00410 0.00801 Eigenvalues --- 0.00895 0.01101 0.01194 0.01314 0.01370 Eigenvalues --- 0.01390 0.01519 0.01606 0.01681 0.01810 Eigenvalues --- 0.01897 0.02049 0.02201 0.02257 0.02283 Eigenvalues --- 0.02447 0.02561 0.02629 0.02647 0.02728 Eigenvalues --- 0.02827 0.02884 0.02920 0.03119 0.03319 Eigenvalues --- 0.03478 0.03582 0.03864 0.04445 0.04901 Eigenvalues --- 0.05202 0.05470 0.05605 0.05648 0.05940 Eigenvalues --- 0.06272 0.06338 0.06427 0.06466 0.06665 Eigenvalues --- 0.06724 0.06762 0.06813 0.06851 0.06943 Eigenvalues --- 0.07149 0.07218 0.07262 0.07420 0.07510 Eigenvalues --- 0.07530 0.07636 0.07698 0.07714 0.07844 Eigenvalues --- 0.07917 0.08063 0.08190 0.08264 0.08289 Eigenvalues --- 0.08492 0.08557 0.08632 0.08892 0.09492 Eigenvalues --- 0.09538 0.09815 0.10027 0.10212 0.10809 Eigenvalues --- 0.11078 0.11573 0.12429 0.12700 0.12776 Eigenvalues --- 0.12877 0.14764 0.14844 0.15180 0.15280 Eigenvalues --- 0.15851 0.16017 0.16101 0.16186 0.16234 Eigenvalues --- 0.16676 0.17731 0.21072 0.21904 0.22223 Eigenvalues --- 0.23390 0.24405 0.25015 0.25098 0.25468 Eigenvalues --- 0.25688 0.27641 0.27746 0.28562 0.28839 Eigenvalues --- 0.29110 0.33369 0.36586 0.37091 0.37204 Eigenvalues --- 0.37245 0.37646 0.43529 0.44668 0.55239 Eigenvalues --- 0.62679 0.84855 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-2.15432261D-05. DidBck=F Rises=F RFO-DIIS coefs: -0.35722 4.02593 -2.05466 -1.63051 1.01647 Iteration 1 RMS(Cart)= 0.01261330 RMS(Int)= 0.00466145 Iteration 2 RMS(Cart)= 0.00654612 RMS(Int)= 0.00141542 Iteration 3 RMS(Cart)= 0.00001239 RMS(Int)= 0.00141540 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00141540 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 9.40594 0.00019 0.05381 0.24429 0.29665 9.70259 R2 5.74818 -0.00009 0.00153 0.00453 0.00653 5.75471 R3 5.55820 0.00021 -0.00466 -0.00043 -0.00467 5.55353 R4 5.32545 0.00105 -0.01011 -0.02706 -0.03716 5.28828 R5 5.60116 -0.00039 0.01033 0.00029 0.01140 5.61255 R6 2.67169 0.00052 0.00077 0.00052 0.00129 2.67298 R7 2.64415 0.00018 0.00015 0.00018 0.00033 2.64448 R8 2.05181 0.00005 -0.00017 -0.00025 -0.00042 2.05138 R9 5.42295 0.00004 -0.00640 -0.00554 -0.00864 5.41431 R10 5.42071 0.00011 -0.00908 -0.00506 -0.01012 5.41060 R11 5.42638 0.00010 -0.00705 -0.00409 -0.00839 5.41800 R12 2.67185 0.00039 0.00026 0.00009 0.00035 2.67220 R13 2.80655 0.00003 -0.00033 0.00078 0.00045 2.80700 R14 5.44998 -0.00002 -0.00038 0.00134 0.00135 5.45134 R15 5.44010 -0.00006 -0.00021 0.00120 0.00119 5.44128 R16 2.64527 0.00012 -0.00046 0.00044 -0.00002 2.64525 R17 2.04925 0.00002 0.00013 -0.00048 -0.00034 2.04891 R18 5.42814 -0.00007 0.00000 0.00052 0.00104 5.42919 R19 5.43827 -0.00005 0.00181 -0.00091 0.00158 5.43984 R20 2.68453 0.00018 -0.00017 0.00117 0.00100 2.68553 R21 2.05153 0.00002 -0.00025 0.00014 -0.00011 2.05142 R22 5.43087 -0.00012 -0.00035 0.00034 0.00021 5.43108 R23 5.42795 -0.00004 0.00021 0.00183 0.00241 5.43037 R24 2.68203 0.00005 -0.00030 0.00051 0.00021 2.68224 R25 3.41874 -0.00012 0.00120 -0.00146 -0.00026 3.41848 R26 5.42982 0.00007 -0.00095 0.00151 0.00079 5.43061 R27 5.43898 -0.00014 0.00142 -0.00209 -0.00090 5.43808 R28 2.05187 0.00001 -0.00015 0.00005 -0.00009 2.05178 R29 5.42571 -0.00008 0.00095 0.00293 0.00363 5.42934 R30 5.43276 0.00002 -0.00083 0.00317 0.00238 5.43515 R31 5.41291 -0.00001 0.00065 -0.00110 -0.00093 5.41198 R32 5.40855 0.00021 -0.00346 0.00166 -0.00184 5.40672 R33 2.35021 0.00012 0.00014 0.00023 0.00037 2.35058 R34 2.62643 -0.00005 -0.00117 0.00078 -0.00040 2.62603 R35 5.56327 0.00054 -0.00670 0.01070 0.00401 5.56728 R36 5.45200 0.00000 0.00048 0.00072 -0.00058 5.45141 R37 5.58534 0.00004 -0.00183 0.00364 0.00225 5.58760 R38 5.44889 0.00014 -0.00149 0.00337 0.00028 5.44917 R39 1.85904 -0.00008 -0.00021 -0.00066 -0.00086 1.85818 R40 5.42336 -0.00008 -0.00046 -0.00643 -0.00681 5.41654 R41 7.78760 -0.00017 0.02739 -0.00616 0.01971 7.80731 R42 5.43117 0.00006 -0.00090 -0.00272 -0.00304 5.42813 R43 5.60027 -0.00023 0.00541 -0.00167 0.00388 5.60415 R44 5.43854 0.00026 -0.00368 0.00392 -0.00134 5.43719 R45 5.59760 0.00005 -0.00126 -0.00131 -0.00235 5.59524 R46 5.42296 0.00017 -0.00153 0.00350 0.00021 5.42317 R47 5.61055 -0.00008 0.00170 0.00261 0.00458 5.61513 R48 5.41824 0.00034 -0.00517 0.00540 -0.00136 5.41688 R49 5.60180 0.00006 -0.00153 0.00793 0.00640 5.60820 R50 5.42824 0.00028 -0.00442 0.00290 -0.00309 5.42515 R51 5.47189 0.00019 -0.00128 0.00451 0.00376 5.47566 R52 7.74875 -0.00011 0.01248 -0.00886 0.00221 7.75096 R53 5.45185 -0.00002 -0.00183 0.00022 -0.00125 5.45060 R54 5.46784 0.00000 0.00001 -0.00230 -0.00184 5.46600 R55 5.48601 -0.00015 0.00340 -0.00474 -0.00128 5.48473 A1 1.44901 0.00008 -0.00462 -0.01266 -0.01759 1.43141 A2 1.53150 0.00006 -0.00006 -0.00648 -0.00736 1.52414 A3 2.65642 0.00013 -0.00525 -0.01377 -0.01853 2.63789 A4 1.52132 0.00010 -0.00602 -0.01069 -0.01705 1.50427 A5 2.08120 -0.00007 0.00656 -0.00071 0.00387 2.08507 A6 1.24814 0.00003 0.00208 -0.00180 0.00109 1.24922 A7 2.05701 0.00007 -0.00459 -0.00650 -0.01361 2.04340 A8 1.99155 -0.00021 0.00906 0.01447 0.02441 2.01596 A9 2.11982 0.00006 0.00078 0.00011 -0.00123 2.11859 A10 1.65548 -0.00003 -0.00062 0.01276 0.01023 1.66571 A11 2.09766 -0.00002 -0.00043 0.00023 -0.00021 2.09746 A12 2.07673 0.00006 0.00032 -0.00002 0.00029 2.07702 A13 2.10879 -0.00004 0.00014 -0.00021 -0.00008 2.10871 A14 1.60521 -0.00005 -0.00732 -0.02816 -0.03442 1.57079 A15 1.60468 -0.00013 -0.00433 -0.03196 -0.03489 1.56979 A16 1.60824 -0.00012 -0.00140 -0.02917 -0.02953 1.57871 A17 2.09465 0.00001 0.00911 0.00375 0.00003 2.09468 A18 2.09333 0.00005 0.01146 0.00306 0.00242 2.09574 A19 2.08876 -0.00003 0.01124 0.00407 0.00398 2.09273 A20 2.09592 -0.00012 0.00029 -0.00007 0.00022 2.09614 A21 2.06345 0.00010 0.00037 -0.00069 -0.00032 2.06313 A22 2.12382 0.00003 -0.00066 0.00076 0.00010 2.12392 A23 2.16168 0.00003 0.00195 0.00532 0.00840 2.17009 A24 2.16073 0.00007 -0.00029 0.00566 0.00489 2.16563 A25 1.91612 -0.00011 0.00421 -0.00416 -0.00429 1.91182 A26 2.09241 -0.00003 -0.00018 -0.00026 -0.00046 2.09195 A27 2.08363 0.00011 0.00007 -0.00017 -0.00011 2.08352 A28 2.10714 -0.00008 0.00014 0.00043 0.00056 2.10770 A29 2.15912 0.00003 -0.00149 0.00685 0.00644 2.16555 A30 2.15463 0.00004 0.00064 0.00581 0.00772 2.16235 A31 1.89480 -0.00003 0.00151 -0.00297 -0.00534 1.88946 A32 2.09898 0.00010 -0.00007 0.00068 0.00061 2.09959 A33 2.10209 -0.00005 -0.00047 0.00038 -0.00009 2.10200 A34 2.08211 -0.00005 0.00054 -0.00106 -0.00052 2.08159 A35 2.15936 -0.00008 0.00103 0.00651 0.00802 2.16738 A36 2.15877 0.00010 -0.00091 0.00603 0.00603 2.16480 A37 1.89549 0.00000 0.00169 -0.00333 -0.00506 1.89044 A38 2.08661 0.00000 0.00061 -0.00094 -0.00035 2.08625 A39 2.06163 0.00019 -0.00178 0.00070 -0.00108 2.06054 A40 2.13462 -0.00019 0.00115 0.00020 0.00133 2.13595 A41 1.90616 -0.00007 0.00751 0.00899 0.01657 1.92273 A42 1.90057 0.00000 0.00124 0.00612 0.00669 1.90726 A43 1.90511 0.00002 0.00170 0.00436 0.00402 1.90913 A44 2.09479 0.00007 -0.00017 0.00035 0.00018 2.09497 A45 2.09117 0.00000 -0.00034 -0.00022 -0.00056 2.09061 A46 2.09720 -0.00006 0.00051 -0.00014 0.00037 2.09758 A47 1.84229 -0.00001 0.00072 0.00149 0.00237 1.84465 A48 1.83146 -0.00011 0.00079 0.00223 0.00351 1.83498 A49 1.80766 0.00011 -0.00533 -0.00058 -0.00742 1.80024 A50 2.06014 0.00033 -0.00536 -0.00395 -0.00932 2.05083 A51 1.83101 -0.00001 0.00252 0.00500 0.00826 1.83927 A52 1.85853 -0.00012 0.00587 0.00547 0.01170 1.87023 A53 1.80471 0.00008 -0.00389 0.00145 -0.00369 1.80103 A54 2.19110 0.00001 -0.00058 0.00002 -0.00056 2.19054 A55 1.96991 -0.00007 -0.00045 0.00072 0.00027 1.97018 A56 2.12218 0.00007 0.00103 -0.00074 0.00028 2.12247 A57 1.55615 0.00000 0.00111 0.00627 0.00793 1.56408 A58 1.81674 -0.00003 -0.00106 0.00012 -0.00180 1.81494 A59 1.26388 0.00001 -0.00029 -0.00056 -0.00074 1.26314 A60 1.55380 0.00007 -0.00146 0.00660 0.00542 1.55923 A61 1.81845 -0.00004 0.00058 -0.00074 -0.00100 1.81745 A62 1.26560 -0.00014 0.00112 -0.00095 0.00014 1.26574 A63 1.92822 -0.00009 -0.00125 0.00211 0.00086 1.92908 A64 2.17241 -0.00006 0.00072 -0.00483 -0.00401 2.16840 A65 2.22242 0.00008 -0.00439 0.00380 -0.00061 2.22181 A66 1.79849 0.00003 0.00144 -0.00008 0.00094 1.79944 A67 2.17555 -0.00003 -0.00228 -0.00514 -0.00731 2.16825 A68 1.71003 0.00004 -0.00066 -0.00172 -0.00298 1.70705 A69 2.20737 -0.00001 -0.00333 0.00560 0.00153 2.20890 A70 1.79526 0.00000 -0.00190 0.00057 -0.00193 1.79333 A71 1.80510 0.00009 0.00288 -0.00256 0.00003 1.80513 A72 1.54721 0.00010 0.00007 0.00680 0.00722 1.55443 A73 1.82022 0.00006 -0.00092 -0.00048 -0.00235 1.81788 A74 1.26970 -0.00002 0.00034 0.00061 0.00133 1.27103 A75 1.55565 0.00001 0.00211 0.00446 0.00707 1.56272 A76 1.82633 -0.00005 -0.00014 0.00089 0.00002 1.82635 A77 1.27328 0.00004 -0.00064 0.00193 0.00131 1.27458 A78 1.54167 0.00014 -0.00082 0.00439 0.00386 1.54553 A79 1.82224 0.00010 -0.00120 -0.00089 -0.00269 1.81956 A80 1.27768 -0.00013 0.00194 -0.00107 0.00052 1.27820 A81 1.54595 -0.00003 0.00172 0.00439 0.00624 1.55220 A82 1.82067 -0.00001 -0.00163 0.00008 -0.00228 1.81839 A83 1.27437 -0.00009 0.00200 -0.00148 0.00029 1.27466 A84 1.79443 -0.00002 -0.00147 0.00284 0.00099 1.79542 A85 2.25210 -0.00006 0.00485 0.00114 0.00604 2.25814 A86 2.22167 -0.00007 -0.00761 0.00415 -0.00364 2.21803 A87 1.78949 0.00006 -0.00241 0.00094 -0.00202 1.78747 A88 1.76906 0.00015 0.00172 -0.00376 -0.00212 1.76694 A89 2.26551 -0.00013 0.00495 -0.00185 0.00323 2.26874 A90 1.75352 0.00005 0.00093 0.00199 0.00292 1.75644 A91 2.19383 0.00005 -0.00417 0.00481 0.00062 2.19444 A92 1.79808 0.00002 -0.00047 0.00099 -0.00050 1.79758 A93 1.77679 0.00009 0.00039 -0.00225 -0.00230 1.77449 A94 2.26242 0.00002 0.00192 -0.00126 0.00086 2.26328 A95 1.75631 -0.00003 -0.00190 -0.00037 -0.00296 1.75335 A96 2.19979 -0.00006 -0.00363 0.00405 -0.00016 2.19964 A97 1.79192 0.00007 -0.00140 0.00191 0.00045 1.79236 A98 1.77094 0.00006 0.00044 -0.00250 -0.00193 1.76901 A99 2.26260 -0.00018 0.00508 -0.00219 0.00274 2.26534 A100 2.21962 0.00016 -0.00460 0.00557 0.00114 2.22076 A101 1.75966 0.00006 -0.00136 -0.00119 -0.00265 1.75701 A102 2.45674 0.00009 0.00178 0.00026 -0.00036 2.45638 A103 2.46030 -0.00008 0.00383 0.00167 0.00286 2.46316 A104 1.58391 -0.00014 0.00487 -0.00361 0.00005 1.58397 A105 2.45861 -0.00010 0.00572 0.00108 0.00461 2.46323 D1 0.00689 -0.00004 0.00571 0.00155 0.00647 0.01335 D2 2.10356 -0.00004 0.00259 0.00175 0.00447 2.10804 D3 -2.08868 -0.00008 0.00428 0.00206 0.00627 -2.08241 D4 -2.08448 0.00005 -0.00006 -0.00025 -0.00097 -2.08545 D5 0.01220 0.00006 -0.00317 -0.00006 -0.00297 0.00923 D6 2.10315 0.00001 -0.00149 0.00026 -0.00117 2.10197 D7 0.41681 -0.00012 0.01829 -0.00719 0.00992 0.42672 D8 2.51348 -0.00012 0.01517 -0.00700 0.00792 2.52140 D9 -1.67875 -0.00016 0.01686 -0.00668 0.00972 -1.66904 D10 2.07538 0.00001 0.00001 -0.00171 -0.00190 2.07347 D11 -2.11113 0.00001 -0.00311 -0.00152 -0.00390 -2.11503 D12 -0.02018 -0.00003 -0.00142 -0.00120 -0.00210 -0.02229 D13 1.03505 0.00001 -0.00254 0.00561 0.00405 1.03911 D14 -1.04389 0.00002 -0.00719 -0.00854 -0.01491 -1.05879 D15 2.49171 0.00013 -0.00528 -0.00909 -0.01557 2.47614 D16 0.41277 0.00015 -0.00992 -0.02324 -0.03453 0.37824 D17 -1.90929 -0.00009 0.00474 0.00693 0.01262 -1.89667 D18 2.29496 -0.00007 0.00010 -0.00722 -0.00635 2.28861 D19 -0.41440 -0.00013 0.00781 0.02358 0.03036 -0.38404 D20 -2.49334 -0.00012 0.00317 0.00943 0.01140 -2.48194 D21 0.94739 -0.00002 -0.00028 -0.00043 -0.00155 0.94583 D22 -0.95584 -0.00009 0.00503 -0.00121 0.00438 -0.95146 D23 -0.46135 -0.00015 0.00508 0.01780 0.02360 -0.43775 D24 -2.36457 -0.00022 0.01040 0.01701 0.02954 -2.33503 D25 -1.88401 -0.00005 -0.00316 0.01301 0.00851 -1.87549 D26 2.49595 -0.00012 0.00216 0.01222 0.01445 2.51040 D27 2.43601 0.00013 -0.00739 -0.01701 -0.02603 2.40998 D28 0.53279 0.00005 -0.00207 -0.01779 -0.02009 0.51269 D29 -2.09283 0.00011 -0.02040 0.00488 -0.01495 -2.10778 D30 -1.66257 0.00002 -0.00722 -0.00479 -0.01255 -1.67511 D31 0.33587 -0.00002 -0.00204 -0.00855 -0.01166 0.32421 D32 2.56495 -0.00006 -0.00196 0.00619 0.00527 2.57022 D33 0.96779 -0.00002 0.00106 0.00390 0.00438 0.97217 D34 -0.93819 -0.00005 0.00297 -0.00185 0.00047 -0.93772 D35 2.37409 0.00011 -0.00869 -0.01544 -0.02274 2.35135 D36 0.46811 0.00007 -0.00679 -0.02119 -0.02664 0.44146 D37 -0.52653 -0.00014 0.00481 0.01814 0.02345 -0.50308 D38 -2.43251 -0.00018 0.00672 0.01239 0.01954 -2.41297 D39 -2.65884 0.00012 -0.00483 -0.01018 -0.01518 -2.67403 D40 1.71836 0.00008 -0.00292 -0.01593 -0.01909 1.69927 D41 0.00201 0.00000 -0.00212 0.00469 0.00257 0.00459 D42 -3.14102 0.00001 -0.00089 0.00404 0.00315 -3.13787 D43 3.14150 0.00003 0.00013 0.00541 0.00554 -3.13614 D44 -0.00154 0.00005 0.00135 0.00477 0.00612 0.00459 D45 -0.00256 -0.00002 0.00423 -0.00392 0.00031 -0.00225 D46 -3.13670 -0.00002 0.00447 -0.00389 0.00060 -3.13610 D47 3.14118 -0.00005 0.00194 -0.00466 -0.00272 3.13846 D48 0.00704 -0.00006 0.00218 -0.00462 -0.00243 0.00461 D49 1.39073 0.00005 -0.00039 0.01191 0.01251 1.40324 D50 -1.40158 0.00008 -0.01052 -0.01323 -0.02306 -1.42463 D51 -0.23913 0.00023 0.00711 0.06499 0.07274 -0.16639 D52 -3.03144 0.00026 -0.00302 0.03984 0.03717 -2.99427 D53 3.02462 -0.00012 -0.00327 -0.03791 -0.04144 2.98319 D54 0.23231 -0.00009 -0.01340 -0.06305 -0.07700 0.15531 D55 1.34234 -0.00002 0.00191 0.01275 0.01430 1.35664 D56 -1.34691 -0.00012 0.00410 -0.01451 -0.01087 -1.35778 D57 2.97250 -0.00015 -0.00731 -0.03814 -0.04566 2.92685 D58 0.28326 -0.00025 -0.00511 -0.06540 -0.07083 0.21243 D59 -0.29093 0.00020 0.00274 0.06442 0.06821 -0.22272 D60 -2.98017 0.00010 0.00493 0.03716 0.04304 -2.93713 D61 1.36464 0.00000 0.00138 0.01360 0.01492 1.37956 D62 -1.33973 -0.00003 0.00126 -0.01326 -0.01205 -1.35179 D63 -0.26750 0.00013 0.00774 0.06284 0.07168 -0.19582 D64 -2.97188 0.00010 0.00762 0.03598 0.04471 -2.92716 D65 2.99584 -0.00022 -0.00123 -0.03968 -0.04209 2.95375 D66 0.29146 -0.00024 -0.00135 -0.06655 -0.06906 0.22241 D67 -0.00069 0.00003 -0.00038 -0.00229 -0.00268 -0.00337 D68 -3.14080 -0.00004 0.00168 -0.00035 0.00133 -3.13947 D69 -3.14078 0.00001 -0.00165 -0.00162 -0.00327 3.13913 D70 0.00229 -0.00006 0.00041 0.00032 0.00073 0.00302 D71 -0.00169 -0.00001 -0.02105 0.02604 0.00500 0.00330 D72 3.14005 -0.00002 -0.02335 0.02880 0.00545 -3.13769 D73 3.13843 0.00000 -0.01980 0.02538 0.00558 -3.13917 D74 -0.00301 0.00000 -0.02210 0.02814 0.00604 0.00302 D75 -1.25108 -0.00004 -0.00777 -0.02961 -0.03722 -1.28830 D76 -0.00096 -0.00003 -0.00753 -0.02851 -0.03570 -0.03666 D77 1.58349 -0.00004 0.00082 -0.00605 -0.00485 1.57864 D78 2.83361 -0.00003 0.00106 -0.00495 -0.00333 2.83028 D79 1.24789 -0.00007 0.01177 0.02832 0.03977 1.28766 D80 -0.00322 0.00005 0.01103 0.02743 0.03806 0.03485 D81 -1.58689 -0.00006 0.00232 0.00484 0.00675 -1.58014 D82 -2.83799 0.00006 0.00158 0.00395 0.00504 -2.83295 D83 -0.00007 -0.00003 0.00074 -0.00083 -0.00009 -0.00016 D84 -3.14082 -0.00004 0.00223 -0.00103 0.00121 -3.13962 D85 3.14002 0.00004 -0.00135 -0.00280 -0.00415 3.13587 D86 -0.00073 0.00003 0.00014 -0.00300 -0.00286 -0.00359 D87 -1.20065 -0.00006 -0.00335 -0.03036 -0.03362 -1.23426 D88 0.05271 -0.00007 -0.00275 -0.02780 -0.03002 0.02269 D89 1.54607 0.00004 -0.00478 -0.00497 -0.00930 1.53677 D90 2.79943 0.00003 -0.00417 -0.00241 -0.00570 2.79373 D91 1.18760 0.00013 0.00369 0.03246 0.03597 1.22357 D92 -0.07118 0.00008 0.00371 0.02929 0.03265 -0.03853 D93 -1.56036 0.00003 0.00583 0.00685 0.01205 -1.54831 D94 -2.81914 -0.00002 0.00584 0.00369 0.00873 -2.81041 D95 -0.00047 0.00001 0.00136 0.00159 0.00294 0.00247 D96 3.11401 0.00002 -0.00094 -0.00001 -0.00092 3.11309 D97 3.14029 0.00002 -0.00011 0.00178 0.00166 -3.14123 D98 -0.02841 0.00003 -0.00241 0.00019 -0.00220 -0.03061 D99 -1.20004 0.00001 -0.00489 -0.02733 -0.03159 -1.23163 D100 0.05984 -0.00009 -0.00288 -0.02712 -0.02969 0.03015 D101 1.56067 0.00006 -0.00489 -0.00225 -0.00631 1.55436 D102 2.82055 -0.00004 -0.00288 -0.00204 -0.00441 2.81614 D103 1.20449 0.00005 0.00358 0.03079 0.03362 1.23810 D104 -0.05333 0.00015 0.00070 0.03113 0.03137 -0.02195 D105 -1.55638 0.00005 0.00285 0.00560 0.00785 -1.54853 D106 -2.81419 0.00015 -0.00002 0.00593 0.00560 -2.80859 D107 0.00179 0.00001 -0.00385 0.00080 -0.00305 -0.00126 D108 3.13590 0.00002 -0.00410 0.00076 -0.00334 3.13256 D109 -3.11152 0.00000 -0.00144 0.00245 0.00103 -3.11049 D110 0.02260 0.00001 -0.00169 0.00241 0.00074 0.02333 D111 2.75047 -0.00005 0.01726 -0.00883 0.00843 2.75890 D112 -0.41902 -0.00004 0.01491 -0.01049 0.00442 -0.41460 D113 -1.79060 -0.00003 0.00160 -0.01118 -0.00958 -1.80017 D114 0.83142 0.00011 -0.00495 -0.01434 -0.01928 0.81213 D115 0.28552 -0.00007 0.00611 0.00411 0.01108 0.29660 D116 2.90753 0.00007 -0.00044 0.00096 0.00137 2.90890 D117 1.78832 -0.00007 0.00482 0.01202 0.01638 1.80470 D118 -0.16157 -0.00008 0.00929 0.01485 0.02428 -0.13729 D119 -0.82142 -0.00021 0.01283 0.01832 0.03127 -0.79015 D120 -0.29128 0.00001 -0.00424 -0.00501 -0.01025 -0.30152 D121 -2.24116 -0.00001 0.00023 -0.00218 -0.00235 -2.24351 D122 -2.90101 -0.00014 0.00377 0.00129 0.00464 -2.89637 D123 0.27930 0.00008 -0.00035 -0.00415 -0.00464 0.27466 D124 -1.78175 0.00005 0.00149 -0.00927 -0.00691 -1.78866 D125 1.00080 0.00015 -0.00270 -0.00333 -0.00609 0.99471 D126 2.19957 0.00000 -0.00120 -0.00139 -0.00279 2.19678 D127 0.13852 -0.00003 0.00063 -0.00651 -0.00507 0.13345 D128 2.92107 0.00007 -0.00355 -0.00057 -0.00425 2.91683 D129 1.77929 0.00005 0.00116 0.00939 0.00940 1.78869 D130 -0.26080 0.00005 -0.00200 0.00708 0.00506 -0.25574 D131 -0.97666 0.00001 -0.00297 0.00696 0.00366 -0.97300 D132 -0.14898 0.00005 0.00199 0.00718 0.00835 -0.14062 D133 -2.18906 0.00005 -0.00116 0.00487 0.00401 -2.18505 D134 -2.90492 0.00002 -0.00213 0.00475 0.00261 -2.90231 D135 -1.78491 0.00002 -0.00219 -0.01042 -0.01195 -1.79686 D136 0.24721 0.00011 -0.00496 -0.00883 -0.01378 0.23342 D137 0.95834 0.00013 -0.00727 -0.00981 -0.01706 0.94128 D138 0.15987 -0.00008 0.00354 -0.00207 0.00247 0.16234 D139 2.19199 0.00000 0.00077 -0.00048 0.00063 2.19262 D140 2.90312 0.00003 -0.00154 -0.00146 -0.00264 2.90048 D141 1.77265 0.00008 -0.00102 0.01394 0.01282 1.78547 D142 -1.00406 -0.00010 0.00313 0.00473 0.00798 -0.99608 D143 -0.15181 0.00010 -0.00418 0.00585 0.00091 -0.15091 D144 -2.92853 -0.00007 -0.00003 -0.00337 -0.00393 -2.93246 D145 3.14157 0.00001 0.00518 -0.00703 -0.00184 3.13972 D146 0.00012 0.00001 0.00299 -0.00440 -0.00141 -0.00129 D147 -0.44236 -0.00003 0.00370 0.00074 0.00305 -0.43930 D148 1.46563 0.00000 -0.00031 -0.00354 -0.00587 1.45976 D149 2.26660 0.00007 -0.00416 -0.00202 -0.00807 2.25853 D150 -2.27625 0.00001 0.00517 0.00264 0.00751 -2.26875 D151 -0.36826 0.00004 0.00116 -0.00165 -0.00142 -0.36968 D152 0.43271 0.00011 -0.00269 -0.00012 -0.00362 0.42909 D153 0.30204 -0.00018 0.00778 -0.01057 -0.00309 0.29895 D154 1.77729 -0.00016 0.00928 -0.00396 0.00593 1.78322 D155 0.45177 0.00013 -0.00618 0.00088 -0.00358 0.44819 D156 -2.27259 -0.00001 0.00049 0.00203 0.00424 -2.26834 D157 2.28807 0.00007 -0.00524 -0.00199 -0.00644 2.28163 D158 -0.43628 -0.00006 0.00143 -0.00083 0.00138 -0.43490 D159 -0.29438 0.00001 -0.00548 0.01140 0.00608 -0.28831 D160 -1.76699 -0.00004 -0.00404 0.00425 -0.00020 -1.76719 D161 -1.04401 0.00002 0.00145 0.00746 0.00863 -1.03538 D162 1.66393 0.00012 -0.00364 0.00338 -0.00062 1.66331 D163 -0.07579 -0.00001 -0.00595 -0.00717 -0.01302 -0.08881 D164 2.28763 -0.00005 -0.00245 -0.00378 -0.00657 2.28106 D165 -2.31646 0.00001 -0.00230 -0.00110 -0.00322 -2.31968 D166 0.04696 -0.00003 0.00120 0.00230 0.00323 0.05019 D167 -0.52796 -0.00006 -0.00160 -0.00574 -0.00865 -0.53661 D168 1.49342 -0.00006 0.00236 -0.00304 -0.00275 1.49067 D169 2.29625 -0.00003 0.00071 -0.00249 -0.00370 2.29255 D170 -2.36787 -0.00010 -0.00045 -0.00293 -0.00368 -2.37155 D171 -0.34649 -0.00009 0.00351 -0.00023 0.00222 -0.34427 D172 0.45634 -0.00006 0.00186 0.00033 0.00126 0.45760 D173 0.27782 -0.00004 0.00065 -0.00961 -0.00904 0.26878 D174 1.74384 0.00003 0.00121 -0.00189 -0.00004 1.74380 D175 0.54158 0.00003 -0.00262 0.00539 0.00381 0.54539 D176 -1.52155 0.00003 -0.00124 -0.00052 0.00030 -1.52125 D177 -2.31088 -0.00002 0.00255 -0.00049 0.00386 -2.30703 D178 2.38478 -0.00003 -0.00348 0.00469 0.00144 2.38622 D179 0.32165 -0.00003 -0.00210 -0.00122 -0.00207 0.31958 D180 -0.46768 -0.00008 0.00170 -0.00118 0.00148 -0.46620 D181 -0.26745 0.00015 -0.00587 0.00993 0.00412 -0.26332 D182 -1.74162 0.00011 -0.00805 0.00482 -0.00392 -1.74555 D183 -0.53313 -0.00007 0.00366 -0.00722 -0.00473 -0.53786 D184 2.31479 0.00010 -0.00061 0.00142 -0.00048 2.31431 D185 -2.37607 -0.00015 0.00493 -0.00499 -0.00061 -2.37668 D186 0.47185 0.00002 0.00066 0.00365 0.00363 0.47549 D187 0.26695 0.00002 0.00143 -0.01140 -0.01003 0.25692 D188 1.72859 0.00010 0.00156 -0.00667 -0.00481 1.72378 D189 0.52069 0.00005 -0.00302 0.00105 -0.00124 0.51945 D190 -1.49637 0.00000 -0.00006 0.00044 0.00203 -1.49434 D191 -2.29512 -0.00002 0.00198 -0.00061 0.00276 -2.29236 D192 2.36096 0.00006 -0.00562 -0.00013 -0.00568 2.35528 D193 0.34390 0.00002 -0.00266 -0.00073 -0.00240 0.34149 D194 -0.45485 -0.00001 -0.00062 -0.00178 -0.00167 -0.45652 D195 -0.27737 0.00000 0.00047 0.00800 0.00841 -0.26897 D196 -1.74322 0.00006 -0.00260 0.00369 0.00080 -1.74242 D197 0.00783 -0.00008 0.00431 0.00132 0.00566 0.01349 D198 2.36430 -0.00003 0.00482 0.00063 0.00536 2.36967 D199 -2.35377 0.00003 -0.00148 0.00192 0.00070 -2.35307 D200 0.00270 0.00008 -0.00097 0.00123 0.00041 0.00311 D201 1.16471 0.00001 0.00037 0.00011 0.00021 1.16492 D202 -1.69333 -0.00008 0.00218 -0.00646 -0.00428 -1.69761 Item Value Threshold Converged? Maximum Force 0.001046 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.205058 0.001800 NO RMS Displacement 0.015447 0.001200 NO Predicted change in Energy=-4.038707D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.049558 -0.861997 1.754788 2 6 0 0.317635 0.887774 -3.429759 3 52 0 0.742466 0.504334 6.655297 4 6 0 1.185652 0.482887 -4.470612 5 48 0 3.579709 0.495347 6.256616 6 6 0 1.977471 -0.679228 -4.321958 7 48 0 -0.760654 2.897813 6.197484 8 6 0 1.903691 -1.426411 -3.140547 9 48 0 -0.592927 -1.876577 7.531733 10 6 0 1.036661 -1.022244 -2.089595 11 52 0 3.094135 -0.797685 1.749643 12 6 0 0.242704 0.143743 -2.246915 13 52 0 -1.449858 1.642191 1.412212 14 16 0 0.955476 -2.056957 -0.607975 15 52 0 -1.249234 -3.308197 2.827333 16 6 0 1.234105 1.307513 -5.705141 17 52 0 5.057465 2.648490 5.031122 18 8 0 0.572737 2.340851 -5.910154 19 52 0 5.210955 -1.876475 6.323338 20 8 0 2.117198 0.807647 -6.654543 21 48 0 4.127469 -2.654360 3.684438 22 1 0 -0.285922 1.779897 -3.564831 23 48 0 3.989425 1.858366 2.401602 24 1 0 2.640255 -0.977726 -5.126433 25 1 0 2.508719 -2.319054 -3.015744 26 52 0 -3.627989 2.993532 6.044651 27 52 0 0.291491 5.224752 4.868979 28 1 0 -0.429540 0.457454 -1.454113 29 52 0 0.632394 -4.474688 7.622793 30 52 0 -3.445336 -2.223974 7.503188 31 1 0 2.120664 1.377369 -7.455977 32 48 0 0.306915 3.729266 2.313579 33 48 0 -3.487724 1.580880 3.440910 34 48 0 -3.342553 -2.367881 4.540730 35 48 0 0.596306 -4.512785 4.651860 36 48 0 3.025767 4.562422 4.302478 37 48 0 3.326183 -4.015255 6.757235 38 52 0 2.967664 4.319693 1.329784 39 52 0 3.311682 -5.371667 4.092456 40 48 0 -4.448516 0.274926 6.507702 41 52 0 -5.437298 -0.512984 3.807345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.478420 0.000000 3 Te 5.134392 10.101280 0.000000 4 C 6.469546 1.414482 11.134753 0.000000 5 Cd 5.879695 10.228440 2.865130 10.991136 0.000000 6 C 6.377859 2.450830 11.109733 1.414068 10.763504 7 Cd 5.876238 9.893775 2.863164 11.109827 4.961258 8 C 5.265042 2.820402 10.051606 2.435174 9.736985 9 Cd 5.900446 11.341300 2.867081 12.360692 4.966169 10 C 3.972320 2.441558 8.882012 2.820790 8.856038 11 Te 3.045260 6.113585 5.593840 6.631269 4.713865 12 C 4.130671 1.399399 8.923518 2.439056 9.141623 13 Te 2.938803 5.209401 5.795770 6.549619 7.076726 14 S 2.798439 4.128045 7.704590 4.628581 7.779682 15 Te 2.970035 7.694963 5.758088 8.576770 7.038865 16 C 7.858782 2.488666 12.396259 1.485402 12.216591 17 Te 6.938085 9.856603 5.084739 10.486358 2.884722 18 O 8.323658 2.885978 12.700085 2.428987 12.667994 19 Te 6.967126 11.256490 5.074036 11.759210 2.879403 20 O 8.819280 3.693789 13.384085 2.396415 12.997481 21 Cd 4.854429 8.813249 5.501054 9.219623 4.103267 22 H 5.948991 1.085546 10.350636 2.160603 10.632685 23 Cd 4.831283 6.959085 5.519970 7.548537 4.109357 24 H 7.353659 3.428316 12.025276 2.163183 11.516350 25 H 5.561336 3.905893 10.228402 3.423160 9.749079 26 Te 6.840496 10.476957 5.066545 11.834071 7.631302 27 Te 6.841435 9.363713 5.067214 10.512505 5.924962 28 H 3.502504 2.155602 8.193798 3.421806 8.690849 29 Te 6.915542 12.288775 5.073344 13.081823 5.937537 30 Te 6.863918 11.973816 5.069543 13.120405 7.635437 31 H 9.702702 4.438586 14.205270 3.253729 13.818176 32 Cd 4.632298 6.407817 5.425902 7.572080 6.059451 33 Cd 4.617685 7.884621 5.420862 9.254091 7.684737 34 Cd 4.640644 9.355478 5.422950 10.480257 7.685053 35 Cd 4.692571 9.724005 5.404314 10.417465 6.046265 36 Cd 6.691253 8.979115 5.217020 9.848641 4.546054 37 Cd 6.760458 11.698970 5.206983 12.283310 4.545375 38 Te 5.962037 6.438476 6.918783 7.179222 6.266888 39 Te 6.036827 10.233702 6.906259 10.588765 6.259176 40 Cd 6.641947 11.038339 5.198145 12.341413 8.035174 41 Te 5.868594 9.351848 6.880062 10.647995 9.397982 6 7 8 9 10 6 C 0.000000 7 Cd 11.443391 0.000000 8 C 1.399806 10.629980 0.000000 9 Cd 12.188133 4.960156 10.969654 0.000000 10 C 2.446676 9.341995 1.421124 9.795683 0.000000 11 Te 6.174569 6.949776 5.072121 6.941974 4.361579 12 C 2.827100 8.938653 2.454147 10.020077 1.419380 13 Te 7.072218 4.995040 6.433523 7.110879 5.054170 14 S 4.091000 8.591224 2.776801 8.287637 1.808984 15 Te 8.272572 7.078926 7.006971 4.961014 5.884478 16 C 2.532377 12.172945 3.807864 13.736496 4.305685 17 Te 10.394237 5.939114 9.660605 7.658735 8.963580 18 O 3.690057 12.193566 4.861525 14.136117 5.110998 19 Te 11.189778 7.646554 10.035222 5.928345 9.430371 20 O 2.769708 13.335120 4.169505 14.690142 5.035356 21 Cd 8.522090 7.812539 7.282409 6.139118 6.749545 22 H 3.426877 9.837577 3.905744 11.687506 3.431842 23 Cd 7.462815 6.168664 6.771667 7.827260 6.098162 24 H 1.084234 12.442551 2.165084 13.095441 3.434513 25 H 2.162741 11.080978 1.085563 11.002966 2.169429 26 Te 12.344105 2.873001 11.597553 5.927982 10.200558 27 Te 11.053182 2.878641 10.535163 7.635530 9.380937 28 H 3.912835 8.038155 3.440490 9.285464 2.177863 29 Te 12.605230 7.637137 11.258671 2.874001 10.315682 30 Te 13.100654 5.928329 11.938898 2.873627 10.656169 31 H 3.751290 14.036764 5.150844 15.575083 5.977563 32 Cd 8.139774 4.112875 7.673213 7.711311 6.518997 33 Cd 9.759024 4.095110 9.023676 6.088406 7.604787 34 Cd 10.473845 6.094142 9.349409 4.092422 8.059123 35 Cd 9.855617 7.690726 8.482722 4.081365 7.604276 36 Cd 10.146660 4.549610 9.618929 8.061250 8.718006 37 Cd 11.648889 8.050222 10.329167 4.531360 9.615947 38 Te 7.609985 6.294172 7.357555 9.462333 6.630024 39 Te 9.726328 9.455124 8.358458 6.268194 7.893730 40 Cd 12.628747 4.536089 11.676206 4.532457 10.280240 41 Te 11.004181 6.262373 10.148777 6.260861 8.771852 11 12 13 14 15 11 Te 0.000000 12 C 4.998941 0.000000 13 Te 5.168629 4.301084 0.000000 14 S 3.423154 2.835005 4.852884 0.000000 15 Te 5.131173 6.315834 5.152587 4.269389 0.000000 16 C 7.966515 3.781079 7.613959 6.113788 10.013733 17 Te 5.147707 9.078850 7.513615 8.412310 8.950601 18 O 8.653343 4.284335 7.628634 6.899298 10.562906 19 Te 5.153970 10.110096 8.992587 8.135402 7.483711 20 O 8.611727 4.835461 8.859621 6.790917 10.871017 21 Cd 2.873754 7.622449 7.397969 5.370590 5.483710 22 H 6.805317 2.166414 5.113185 5.000552 8.226568 23 Cd 2.877708 6.211809 5.532760 5.795874 7.370086 24 H 6.893390 3.911210 8.145358 4.941628 9.155414 25 H 5.036485 3.433844 7.139229 2.877257 7.017276 26 Te 8.832178 9.584030 5.294325 9.527488 7.464676 27 Te 7.338584 8.743854 5.274114 9.135709 8.908051 28 H 4.925008 1.085754 3.265037 2.992739 5.760452 29 Te 7.353531 10.903802 8.962327 8.584599 5.281824 30 Te 8.826226 10.689819 7.485263 9.229626 5.278449 31 H 9.509045 5.672997 9.563657 7.749026 11.792252 32 Cd 5.346017 5.801570 2.873082 6.514330 7.225748 33 Cd 7.199917 6.952180 2.876155 7.026333 5.412059 34 Cd 7.189341 8.076784 5.426840 6.714081 2.863897 35 Cd 5.335165 8.330750 7.250231 5.816009 2.861111 36 Cd 5.937372 8.376438 6.075575 8.497931 9.077353 37 Cd 5.956727 10.386522 9.131623 7.981322 6.072768 38 Te 5.136130 6.136509 5.166267 6.961715 8.843618 39 Te 5.143678 8.945725 8.891017 6.215550 5.163372 40 Cd 8.982272 9.933181 6.068393 9.234374 6.051388 41 Te 8.780691 8.327532 5.126511 7.921267 5.129670 16 17 18 19 20 16 C 0.000000 17 Te 11.475349 0.000000 18 O 1.243875 11.828735 0.000000 19 Te 13.062826 4.708364 13.746172 0.000000 20 O 1.389635 12.189694 2.300041 13.608867 0.000000 21 Cd 10.593970 5.549655 11.386152 2.956829 11.086985 22 H 2.667312 10.158576 2.559786 11.889517 4.033185 23 Cd 8.579890 2.946079 8.999547 5.551683 9.307149 24 H 2.744901 11.052975 3.987707 11.769176 2.407544 25 H 4.691427 9.794113 5.817246 9.732236 4.813566 26 Te 12.827323 8.751195 12.688162 10.095622 14.108678 27 Te 11.315710 5.420141 11.161796 8.760349 12.475399 28 H 4.643441 8.773035 4.940449 9.886919 5.801119 29 Te 14.540624 8.777111 15.152419 5.422408 15.295426 30 Te 14.450900 10.106911 14.727535 8.743236 15.510444 31 H 1.963745 12.890624 2.390386 14.491616 0.983306 32 Cd 8.427600 5.578606 8.344348 8.458848 9.604176 33 Cd 10.296632 8.757215 10.222881 9.794320 11.572865 34 Cd 11.808140 9.796161 12.112911 8.751095 12.854065 35 Cd 11.897485 8.445688 12.590832 5.571262 12.587887 36 Cd 10.675060 2.884763 10.735483 7.093541 11.618095 37 Cd 13.712019 7.098049 14.437600 2.883576 14.303770 38 Te 7.846568 4.567285 7.878338 8.268037 8.763974 39 Te 12.038301 8.261463 12.924278 4.560750 12.454265 40 Cd 13.509698 9.908470 13.553014 9.897874 14.718597 41 Te 11.760494 11.028718 11.776871 11.026089 12.971723 21 22 23 24 25 21 Cd 0.000000 22 H 9.575624 0.000000 23 Cd 4.693551 7.340510 0.000000 24 H 9.091444 4.313421 8.156898 0.000000 25 H 6.901103 4.991284 6.999355 2.504290 0.000000 26 Te 9.880102 10.246193 8.519707 13.410999 12.164436 27 Te 8.842979 9.128504 5.576309 11.995653 11.135258 28 H 7.540188 2.494917 6.029622 4.996930 4.333711 29 Te 5.571336 12.850139 8.867810 13.371724 11.015708 30 Te 8.492082 12.186629 9.897846 14.074618 12.087503 31 H 12.016279 4.592897 10.044675 3.353092 5.790492 32 Cd 7.564825 6.221511 4.131452 9.107910 8.356542 33 Cd 8.717094 7.705293 7.554132 10.839647 9.636140 34 Cd 7.524396 9.604539 8.728971 11.453408 9.557199 35 Cd 4.105942 10.387021 7.560985 10.596669 8.201337 36 Cd 7.326505 8.977989 3.442947 10.942861 10.058748 37 Cd 3.454877 12.376435 7.342401 12.284895 9.952711 38 Te 7.451641 6.402628 2.872441 8.357785 7.947780 39 Te 2.866312 11.077982 7.455984 10.234522 7.777513 40 Cd 9.492053 11.002184 9.516627 13.681115 12.075921 41 Te 9.802315 9.281323 9.821534 12.053018 10.628058 26 27 28 29 30 26 Te 0.000000 27 Te 4.660780 0.000000 28 H 8.537754 7.951635 0.000000 29 Te 8.741607 10.088550 10.384795 0.000000 30 Te 5.420614 8.739934 9.824375 4.659173 0.000000 31 H 14.762316 13.040429 6.585754 16.242870 16.362355 32 Cd 5.472265 2.960876 5.044068 9.777451 8.743712 33 Cd 2.965590 5.440555 5.880121 8.434063 5.566042 34 Cd 5.575661 8.423900 7.239220 5.453252 2.967732 35 Cd 8.725213 9.744726 7.939683 2.971396 5.450100 36 Cd 7.054719 2.869821 7.869450 9.920790 9.908324 37 Cd 9.899060 9.907199 10.076548 2.866491 7.044047 38 Te 8.215310 4.528459 5.848757 11.063299 11.047944 39 Te 11.042946 11.045752 8.873547 4.521774 8.197460 40 Cd 2.877238 7.046549 8.920538 7.043998 2.870865 41 Te 4.535944 8.177268 7.328188 8.191087 4.533725 31 32 33 34 35 31 H 0.000000 32 Cd 10.211040 0.000000 33 Cd 12.257144 4.503967 0.000000 34 Cd 13.703817 7.446745 4.101632 0.000000 35 Cd 13.550547 8.572206 7.434948 4.486377 0.000000 36 Cd 12.215770 3.470161 7.215085 9.414954 9.401263 37 Cd 15.249560 9.425480 9.420407 7.217948 3.483155 38 Te 9.303993 2.897592 7.323249 9.739232 9.729964 39 Te 13.428862 9.747821 9.746504 7.314542 2.902392 40 Cd 15.471065 7.220614 3.468985 3.475135 7.198372 41 Te 13.695206 7.295479 2.884334 2.892482 7.288072 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.927073 0.000000 38 Te 2.983153 9.952744 0.000000 39 Te 9.940422 2.990169 10.083311 0.000000 40 Cd 8.894411 8.883348 9.908113 9.896369 0.000000 41 Te 9.880707 9.887687 10.006821 10.011631 2.981681 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 0.731422 -0.027256 2.434965 2 6 0 5.192466 -0.742656 5.533413 3 52 0 -1.051192 -0.083107 -2.379715 4 6 0 5.909893 0.200105 6.306240 5 48 0 0.350164 2.355301 -2.926832 6 6 0 5.356793 1.476386 6.560748 7 48 0 0.232955 -2.603482 -2.822863 8 6 0 4.099006 1.806765 6.042792 9 48 0 -3.746967 -0.003870 -1.406746 10 6 0 3.375330 0.865319 5.262047 11 52 0 2.027184 2.555630 1.474076 12 6 0 3.935466 -0.414864 5.013008 13 52 0 2.021712 -2.599961 1.840908 14 16 0 1.736426 1.339361 4.660631 15 52 0 -2.113311 0.118742 3.275967 16 6 0 7.242181 -0.192173 6.833064 17 52 0 3.163207 2.511497 -3.546521 18 8 0 7.795984 -1.291042 6.651372 19 52 0 -0.627938 4.970866 -2.224623 20 8 0 7.845617 0.813024 7.579074 21 48 0 0.012029 4.412165 0.607538 22 1 0 5.631623 -1.718932 5.353313 23 48 0 3.795493 1.972420 -0.720041 24 1 0 5.917748 2.190694 7.152911 25 1 0 3.666370 2.784470 6.230849 26 52 0 -0.785228 -5.117497 -1.875673 27 52 0 3.052013 -2.902880 -3.322715 28 1 0 3.388064 -1.145197 4.424938 29 52 0 -5.059744 2.378934 -0.480060 30 52 0 -5.135071 -2.277157 -0.328289 31 1 0 8.722326 0.516725 7.911458 32 48 0 3.605750 -2.149493 -0.513343 33 48 0 -0.094646 -4.299697 0.890014 34 48 0 -3.381421 -2.144128 2.062201 35 48 0 -3.286220 2.338436 1.903670 36 48 0 4.071050 -0.220337 -3.360073 37 48 0 -3.114862 4.449902 -0.861238 38 52 0 5.698007 -0.175081 -0.860041 39 52 0 -2.412408 5.105362 1.970377 40 48 0 -3.246094 -4.427172 -0.554278 41 52 0 -2.536537 -4.899975 2.302890 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0101592 0.0096942 0.0079216 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3895.0085121888 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15852 LenP2D= 42169. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7757 S= 0.5127 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) = -1160.85054509 A.U. after 22 cycles Convg = 0.4886D-08 -V/T = 2.1821 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15852 LenP2D= 42169. 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 -0.000530082 -0.000741810 0.002527154 2 6 0.000154704 -0.000345871 -0.000045089 3 52 0.000474336 0.000506791 0.001340597 4 6 -0.000208020 0.000311967 -0.000282598 5 48 0.000263934 -0.000165352 -0.000279908 6 6 0.000260512 0.000401724 0.000322968 7 48 -0.000405571 0.000195537 -0.000693520 8 6 -0.000093490 0.000169772 0.000322204 9 48 -0.000459733 -0.000530369 -0.000276425 10 6 0.000039574 -0.000316487 -0.000672110 11 52 0.000097122 0.000331745 -0.000396084 12 6 0.000123125 -0.000142495 -0.000002078 13 52 0.000119682 0.000577350 -0.000209881 14 16 0.000198978 -0.000106413 -0.001078595 15 52 -0.000235465 0.000360807 -0.000505759 16 6 -0.000218788 0.000091180 0.000035457 17 52 0.000098541 0.000038136 0.000176479 18 8 0.000057155 -0.000112960 -0.000029712 19 52 0.000112113 0.000151964 -0.000182045 20 8 0.000082170 -0.000348796 0.000306327 21 48 -0.000183297 -0.000011709 0.000269093 22 1 -0.000037824 0.000221398 0.000023946 23 48 -0.000493090 -0.000248868 -0.000130253 24 1 -0.000051975 -0.000285145 -0.000140205 25 1 0.000026979 -0.000089099 -0.000028112 26 52 0.000375654 0.000102920 -0.000418226 27 52 -0.000259670 -0.000089584 -0.000024855 28 1 0.000016160 0.000053122 0.000110254 29 52 -0.000409482 0.000166345 -0.000151297 30 52 0.000263162 -0.000240501 0.000095382 31 1 -0.000026419 0.000269833 -0.000188285 32 48 0.000121254 -0.000336762 0.000102098 33 48 -0.000231791 -0.000224762 0.000334724 34 48 0.000191860 0.000332010 0.000174812 35 48 0.000563683 0.000105066 0.000223254 36 48 0.000242329 0.000156047 0.000464270 37 48 0.000215555 -0.000127443 -0.000247465 38 52 0.000186145 0.000165393 -0.000561210 39 52 0.000000601 -0.000224642 -0.000022818 40 48 -0.000385155 0.000017459 -0.000151049 41 52 -0.000055478 -0.000037496 -0.000111438 ------------------------------------------------------------------- Cartesian Forces: Max 0.002527154 RMS 0.000387926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001334505 RMS 0.000160755 Search for a local minimum. Step number 45 out of a maximum of 100 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 44 45 DE= -5.39D-05 DEPred=-4.04D-05 R= 1.33D+00 SS= 1.41D+00 RLast= 4.12D-01 DXNew= 3.2039D+00 1.2364D+00 Trust test= 1.33D+00 RLast= 4.12D-01 DXMaxT set to 1.91D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 -1 0 1 ITU= -1 1 -1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00007 0.00234 0.00327 0.00422 0.00807 Eigenvalues --- 0.00929 0.01093 0.01187 0.01316 0.01376 Eigenvalues --- 0.01386 0.01519 0.01612 0.01672 0.01808 Eigenvalues --- 0.01872 0.02015 0.02165 0.02219 0.02282 Eigenvalues --- 0.02446 0.02538 0.02589 0.02637 0.02725 Eigenvalues --- 0.02820 0.02878 0.02912 0.03118 0.03355 Eigenvalues --- 0.03545 0.03611 0.03882 0.04444 0.04958 Eigenvalues --- 0.05219 0.05522 0.05615 0.05663 0.06059 Eigenvalues --- 0.06294 0.06343 0.06448 0.06526 0.06660 Eigenvalues --- 0.06710 0.06764 0.06807 0.06865 0.06967 Eigenvalues --- 0.07162 0.07220 0.07253 0.07435 0.07485 Eigenvalues --- 0.07539 0.07637 0.07700 0.07746 0.07829 Eigenvalues --- 0.07976 0.08058 0.08191 0.08254 0.08291 Eigenvalues --- 0.08486 0.08569 0.08633 0.08868 0.09529 Eigenvalues --- 0.09544 0.09853 0.10039 0.10274 0.10755 Eigenvalues --- 0.11110 0.11743 0.12363 0.12682 0.12892 Eigenvalues --- 0.12972 0.14793 0.14888 0.15184 0.15278 Eigenvalues --- 0.15890 0.16029 0.16101 0.16176 0.16278 Eigenvalues --- 0.16748 0.17746 0.21023 0.21915 0.22508 Eigenvalues --- 0.23412 0.24460 0.25086 0.25431 0.25469 Eigenvalues --- 0.25778 0.27644 0.27928 0.28564 0.28829 Eigenvalues --- 0.29296 0.33372 0.36764 0.37107 0.37217 Eigenvalues --- 0.37251 0.37703 0.43754 0.44926 0.55592 Eigenvalues --- 0.64456 0.85800 Eigenvalue 1 is 7.31D-05 Eigenvector: R1 D54 D51 D63 D58 1 0.70788 -0.19562 0.18530 0.18250 -0.18113 D66 D59 D57 D64 D60 1 -0.17593 0.17363 -0.11265 0.11049 0.10514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-3.26639115D-05. DidBck=F Rises=F RFO-DIIS coefs: -2.61211 5.58477 -1.15776 -0.95257 0.13768 Iteration 1 RMS(Cart)= 0.01439943 RMS(Int)= 0.00253342 Iteration 2 RMS(Cart)= 0.00021497 RMS(Int)= 0.00252764 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00252764 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 9.70259 0.00011 0.00762 0.17980 0.18587 9.88847 R2 5.75471 0.00004 0.00027 0.00283 0.00362 5.75833 R3 5.55353 0.00030 -0.00141 0.00020 -0.00061 5.55292 R4 5.28828 0.00133 -0.00459 -0.01055 -0.01514 5.27314 R5 5.61255 -0.00058 -0.00452 -0.00125 -0.00481 5.60774 R6 2.67298 -0.00012 -0.00076 0.00056 -0.00020 2.67278 R7 2.64448 0.00002 -0.00004 -0.00005 -0.00009 2.64439 R8 2.05138 0.00020 0.00055 -0.00041 0.00013 2.05152 R9 5.41431 0.00027 -0.00317 -0.00539 -0.00252 5.41179 R10 5.41060 0.00038 -0.00343 -0.00490 -0.00101 5.40958 R11 5.41800 0.00032 -0.00194 -0.00476 -0.00130 5.41670 R12 2.67220 0.00018 0.00006 0.00013 0.00019 2.67239 R13 2.80700 -0.00016 -0.00104 0.00095 -0.00009 2.80691 R14 5.45134 0.00001 -0.00058 0.00086 0.00103 5.45237 R15 5.44128 -0.00003 -0.00034 0.00086 0.00097 5.44225 R16 2.64525 0.00009 -0.00030 0.00044 0.00014 2.64539 R17 2.04891 0.00015 0.00064 -0.00054 0.00010 2.04901 R18 5.42919 -0.00010 -0.00117 0.00019 0.00013 5.42932 R19 5.43984 -0.00005 -0.00064 -0.00067 -0.00007 5.43977 R20 2.68553 -0.00033 -0.00154 0.00105 -0.00049 2.68504 R21 2.05142 0.00008 0.00013 -0.00005 0.00007 2.05149 R22 5.43108 -0.00012 0.00009 -0.00005 0.00061 5.43169 R23 5.43037 -0.00010 -0.00149 0.00100 0.00028 5.43065 R24 2.68224 -0.00014 -0.00102 0.00060 -0.00042 2.68182 R25 3.41848 0.00016 0.00222 -0.00126 0.00096 3.41945 R26 5.43061 0.00008 -0.00086 0.00073 0.00003 5.43063 R27 5.43808 -0.00016 0.00101 -0.00197 -0.00149 5.43659 R28 2.05178 0.00009 0.00022 -0.00018 0.00004 2.05182 R29 5.42934 -0.00017 -0.00166 0.00206 -0.00020 5.42914 R30 5.43515 -0.00001 -0.00187 0.00221 0.00004 5.43519 R31 5.41198 -0.00005 -0.00003 -0.00039 -0.00134 5.41064 R32 5.40672 0.00023 -0.00103 0.00158 0.00036 5.40707 R33 2.35058 -0.00012 -0.00028 0.00029 0.00001 2.35060 R34 2.62603 -0.00002 -0.00078 0.00075 -0.00003 2.62600 R35 5.56728 0.00047 -0.00688 0.00842 0.00137 5.56866 R36 5.45141 -0.00004 0.00220 0.00010 -0.00081 5.45060 R37 5.58760 -0.00012 -0.00490 0.00291 -0.00144 5.58616 R38 5.44917 0.00013 0.00099 0.00208 0.00023 5.44940 R39 1.85818 0.00031 0.00091 -0.00081 0.00010 1.85828 R40 5.41654 0.00006 0.00238 -0.00456 -0.00206 5.41448 R41 7.80731 -0.00025 -0.00349 0.00117 -0.00496 7.80236 R42 5.42813 0.00015 -0.00087 -0.00173 -0.00164 5.42649 R43 5.60415 -0.00042 -0.00189 -0.00183 -0.00370 5.60046 R44 5.43719 0.00028 0.00036 0.00292 0.00046 5.43765 R45 5.59524 0.00010 -0.00102 -0.00207 -0.00290 5.59235 R46 5.42317 0.00013 0.00021 0.00289 0.00004 5.42322 R47 5.61513 -0.00022 -0.00294 0.00142 -0.00122 5.61391 R48 5.41688 0.00034 -0.00019 0.00370 0.00068 5.41756 R49 5.60820 -0.00015 -0.00518 0.00544 0.00008 5.60828 R50 5.42515 0.00034 0.00099 0.00205 0.00020 5.42535 R51 5.47566 0.00022 -0.00254 0.00391 0.00230 5.47795 R52 7.75096 -0.00018 -0.00422 -0.00120 -0.00800 7.74296 R53 5.45060 -0.00001 -0.00124 0.00043 -0.00010 5.45050 R54 5.46600 0.00005 -0.00110 -0.00051 -0.00080 5.46520 R55 5.48473 -0.00008 0.00194 -0.00297 -0.00091 5.48382 A1 1.43141 0.00009 0.00039 -0.00872 -0.00873 1.42269 A2 1.52414 0.00006 0.00116 -0.00424 -0.00442 1.51971 A3 2.63789 0.00021 0.00011 -0.00894 -0.00790 2.62999 A4 1.50427 0.00015 0.00096 -0.00629 -0.00582 1.49844 A5 2.08507 -0.00013 0.00262 -0.00111 -0.00175 2.08332 A6 1.24922 0.00009 -0.00059 -0.00183 -0.00118 1.24804 A7 2.04340 0.00013 0.00478 -0.00499 -0.00422 2.03918 A8 2.01596 -0.00030 -0.00230 0.00758 0.00620 2.02216 A9 2.11859 0.00009 0.00318 0.00064 0.00039 2.11898 A10 1.66571 -0.00005 0.00339 0.00994 0.01065 1.67636 A11 2.09746 0.00003 0.00006 0.00002 0.00007 2.09752 A12 2.07702 -0.00001 0.00011 -0.00004 0.00006 2.07707 A13 2.10871 -0.00003 -0.00014 0.00003 -0.00012 2.10859 A14 1.57079 -0.00008 -0.00535 -0.02017 -0.02399 1.54680 A15 1.56979 -0.00017 -0.00444 -0.02380 -0.02599 1.54380 A16 1.57871 -0.00020 -0.00557 -0.02042 -0.02445 1.55427 A17 2.09468 0.00001 0.02266 0.00015 -0.00028 2.09441 A18 2.09574 0.00007 0.02127 -0.00012 -0.00105 2.09469 A19 2.09273 -0.00008 0.01948 0.00048 -0.00128 2.09146 A20 2.09614 -0.00019 -0.00061 0.00027 -0.00034 2.09580 A21 2.06313 0.00016 0.00092 -0.00078 0.00014 2.06326 A22 2.12392 0.00004 -0.00031 0.00051 0.00021 2.12412 A23 2.17009 0.00000 -0.00245 0.00444 0.00385 2.17393 A24 2.16563 0.00004 0.00011 0.00460 0.00445 2.17007 A25 1.91182 -0.00004 0.00955 -0.00459 -0.00272 1.90910 A26 2.09195 0.00009 0.00062 -0.00043 0.00018 2.09213 A27 2.08352 0.00009 0.00046 -0.00023 0.00022 2.08374 A28 2.10770 -0.00018 -0.00103 0.00065 -0.00039 2.10731 A29 2.16555 0.00003 -0.00186 0.00581 0.00587 2.17142 A30 2.16235 0.00000 -0.00260 0.00503 0.00442 2.16678 A31 1.88946 0.00001 0.00774 -0.00336 -0.00259 1.88687 A32 2.09959 -0.00003 -0.00061 0.00049 -0.00012 2.09947 A33 2.10200 -0.00001 -0.00043 0.00033 -0.00010 2.10190 A34 2.08159 0.00004 0.00105 -0.00082 0.00022 2.08182 A35 2.16738 -0.00016 -0.00130 0.00467 0.00443 2.17181 A36 2.16480 0.00010 -0.00117 0.00468 0.00516 2.16996 A37 1.89044 0.00007 0.00738 -0.00389 -0.00297 1.88746 A38 2.08625 0.00001 0.00069 -0.00061 0.00006 2.08631 A39 2.06054 0.00024 -0.00062 0.00073 0.00009 2.06064 A40 2.13595 -0.00025 0.00005 -0.00016 -0.00012 2.13583 A41 1.92273 -0.00012 -0.00041 0.00667 0.00624 1.92897 A42 1.90726 0.00002 0.00109 0.00442 0.00448 1.91174 A43 1.90913 0.00009 0.00640 0.00022 0.00331 1.91244 A44 2.09497 0.00008 -0.00009 0.00026 0.00016 2.09513 A45 2.09061 -0.00002 -0.00028 0.00001 -0.00027 2.09035 A46 2.09758 -0.00007 0.00037 -0.00026 0.00011 2.09769 A47 1.84465 0.00000 -0.00007 0.00151 0.00170 1.84635 A48 1.83498 -0.00013 -0.00067 0.00120 0.00127 1.83625 A49 1.80024 0.00021 0.00551 -0.00316 -0.00007 1.80017 A50 2.05083 0.00037 -0.00190 -0.00330 -0.00520 2.04563 A51 1.83927 -0.00003 -0.00070 0.00239 0.00274 1.84201 A52 1.87023 -0.00016 0.00039 0.00284 0.00363 1.87385 A53 1.80103 0.00016 0.00592 -0.00347 0.00037 1.80140 A54 2.19054 0.00013 0.00031 -0.00013 0.00017 2.19071 A55 1.97018 -0.00016 -0.00094 0.00082 -0.00012 1.97006 A56 2.12247 0.00003 0.00064 -0.00069 -0.00006 2.12241 A57 1.56408 0.00001 -0.00068 0.00410 0.00443 1.56851 A58 1.81494 -0.00003 0.00240 -0.00063 0.00018 1.81511 A59 1.26314 0.00004 0.00059 -0.00132 -0.00057 1.26256 A60 1.55923 0.00009 -0.00043 0.00446 0.00476 1.56399 A61 1.81745 0.00000 0.00215 -0.00120 -0.00052 1.81693 A62 1.26574 -0.00016 0.00000 -0.00109 -0.00125 1.26449 A63 1.92908 -0.00019 -0.00191 0.00165 -0.00026 1.92881 A64 2.16840 -0.00008 -0.00208 -0.00164 -0.00377 2.16463 A65 2.22181 0.00008 0.00025 0.00086 0.00125 2.22306 A66 1.79944 0.00007 0.00195 -0.00022 0.00115 1.80059 A67 2.16825 -0.00006 -0.00211 -0.00184 -0.00381 2.16443 A68 1.70705 0.00002 0.00087 -0.00152 -0.00158 1.70547 A69 2.20890 -0.00022 -0.00027 0.00301 0.00168 2.21058 A70 1.79333 0.00002 0.00180 -0.00019 0.00055 1.79388 A71 1.80513 0.00036 0.00403 -0.00289 0.00072 1.80584 A72 1.55443 0.00011 -0.00008 0.00426 0.00498 1.55941 A73 1.81788 0.00012 0.00290 -0.00127 -0.00003 1.81785 A74 1.27103 -0.00005 -0.00061 0.00024 0.00015 1.27118 A75 1.56272 0.00003 0.00026 0.00214 0.00333 1.56605 A76 1.82635 -0.00004 0.00226 -0.00029 0.00057 1.82692 A77 1.27458 0.00006 0.00013 0.00078 0.00089 1.27548 A78 1.54553 0.00020 0.00040 0.00348 0.00467 1.55020 A79 1.81956 0.00018 0.00196 -0.00064 0.00022 1.81977 A80 1.27820 -0.00013 0.00041 -0.00098 -0.00118 1.27702 A81 1.55220 -0.00001 0.00089 0.00263 0.00395 1.55614 A82 1.81839 0.00006 0.00239 -0.00036 0.00062 1.81901 A83 1.27466 -0.00009 0.00107 -0.00155 -0.00078 1.27387 A84 1.79542 0.00002 0.00158 0.00093 0.00190 1.79732 A85 2.25814 -0.00016 -0.00241 0.00302 0.00059 2.25872 A86 2.21803 -0.00024 0.00009 0.00129 0.00109 2.21912 A87 1.78747 0.00008 0.00109 0.00003 0.00018 1.78765 A88 1.76694 0.00044 0.00292 -0.00354 -0.00067 1.76628 A89 2.26874 -0.00016 -0.00151 0.00007 -0.00142 2.26732 A90 1.75644 0.00004 0.00038 0.00071 0.00103 1.75747 A91 2.19444 -0.00001 -0.00041 0.00198 0.00154 2.19598 A92 1.79758 0.00005 0.00225 -0.00023 0.00042 1.79799 A93 1.77449 0.00018 0.00283 -0.00195 0.00036 1.77485 A94 2.26328 0.00001 -0.00320 0.00288 -0.00008 2.26319 A95 1.75335 -0.00001 0.00123 -0.00038 -0.00018 1.75318 A96 2.19964 -0.00011 0.00097 0.00045 0.00058 2.20022 A97 1.79236 0.00006 0.00027 0.00118 0.00115 1.79351 A98 1.76901 0.00014 0.00236 -0.00246 0.00010 1.76911 A99 2.26534 -0.00026 -0.00229 0.00116 -0.00168 2.26367 A100 2.22076 0.00021 -0.00001 0.00224 0.00269 2.22346 A101 1.75701 0.00010 0.00155 -0.00127 0.00017 1.75719 A102 2.45638 0.00016 0.00448 -0.00049 -0.00018 2.45620 A103 2.46316 -0.00009 0.00443 0.00022 -0.00006 2.46310 A104 1.58397 -0.00020 0.00167 -0.00225 -0.00274 1.58122 A105 2.46323 -0.00016 0.00342 0.00004 -0.00048 2.46274 D1 0.01335 -0.00007 0.00044 0.00104 0.00029 0.01365 D2 2.10804 -0.00006 -0.00029 0.00122 0.00114 2.10918 D3 -2.08241 -0.00014 -0.00078 0.00143 0.00066 -2.08175 D4 -2.08545 0.00009 0.00087 0.00017 -0.00002 -2.08547 D5 0.00923 0.00010 0.00014 0.00036 0.00083 0.01006 D6 2.10197 0.00002 -0.00035 0.00057 0.00035 2.10232 D7 0.42672 -0.00016 -0.00068 -0.01009 -0.01234 0.41439 D8 2.52140 -0.00015 -0.00141 -0.00990 -0.01149 2.50992 D9 -1.66904 -0.00023 -0.00190 -0.00969 -0.01197 -1.68101 D10 2.07347 0.00002 0.00041 -0.00153 -0.00149 2.07198 D11 -2.11503 0.00003 -0.00032 -0.00134 -0.00064 -2.11567 D12 -0.02229 -0.00005 -0.00081 -0.00113 -0.00113 -0.02341 D13 1.03911 0.00005 0.00097 0.00266 0.00517 1.04428 D14 -1.05879 0.00001 -0.00250 -0.00451 -0.00569 -1.06448 D15 2.47614 0.00020 0.00402 -0.00720 -0.00475 2.47139 D16 0.37824 0.00016 0.00054 -0.01436 -0.01561 0.36263 D17 -1.89667 -0.00008 0.00020 0.00087 0.00213 -1.89454 D18 2.28861 -0.00012 -0.00327 -0.00629 -0.00873 2.27988 D19 -0.38404 -0.00014 0.00374 0.01346 0.01558 -0.36846 D20 -2.48194 -0.00018 0.00027 0.00629 0.00471 -2.47722 D21 0.94583 0.00003 0.00312 -0.00231 -0.00053 0.94530 D22 -0.95146 -0.00015 -0.00267 0.00014 -0.00159 -0.95305 D23 -0.43775 -0.00013 0.00099 0.01010 0.01189 -0.42586 D24 -2.33503 -0.00031 -0.00480 0.01256 0.01082 -2.32421 D25 -1.87549 -0.00003 0.00361 0.00894 0.01092 -1.86457 D26 2.51040 -0.00021 -0.00218 0.01140 0.00986 2.52026 D27 2.40998 0.00023 0.00476 -0.01241 -0.01018 2.39980 D28 0.51269 0.00005 -0.00103 -0.00996 -0.01124 0.50145 D29 -2.10778 0.00017 0.00811 0.00601 0.01482 -2.09296 D30 -1.67511 0.00007 0.00787 -0.00599 0.00114 -1.67397 D31 0.32421 0.00000 0.00873 -0.00903 -0.00218 0.32202 D32 2.57022 -0.00008 0.00462 0.00241 0.00897 2.57919 D33 0.97217 0.00000 0.00321 -0.00029 0.00191 0.97408 D34 -0.93772 -0.00010 -0.00160 0.00144 -0.00115 -0.93887 D35 2.35135 0.00015 0.00022 -0.01272 -0.01037 2.34098 D36 0.44146 0.00006 -0.00459 -0.01098 -0.01343 0.42803 D37 -0.50308 -0.00016 0.00143 0.00868 0.01078 -0.49229 D38 -2.41297 -0.00025 -0.00339 0.01042 0.00773 -2.40524 D39 -2.67403 0.00022 0.00365 -0.00941 -0.00611 -2.68014 D40 1.69927 0.00012 -0.00117 -0.00768 -0.00917 1.69010 D41 0.00459 -0.00006 -0.00426 0.00441 0.00015 0.00474 D42 -3.13787 -0.00005 -0.00306 0.00316 0.00009 -3.13778 D43 -3.13614 -0.00010 -0.00503 0.00466 -0.00037 -3.13650 D44 0.00459 -0.00009 -0.00383 0.00341 -0.00042 0.00416 D45 -0.00225 -0.00003 0.00336 -0.00396 -0.00059 -0.00285 D46 -3.13610 -0.00005 0.00344 -0.00460 -0.00116 -3.13726 D47 3.13846 0.00001 0.00414 -0.00422 -0.00007 3.13839 D48 0.00461 -0.00001 0.00422 -0.00486 -0.00063 0.00398 D49 1.40324 0.00008 0.00173 0.00884 0.01235 1.41560 D50 -1.42463 0.00009 -0.00355 -0.00950 -0.01230 -1.43693 D51 -0.16639 0.00032 0.00791 0.04798 0.05624 -0.11015 D52 -2.99427 0.00033 0.00263 0.02964 0.03159 -2.96268 D53 2.98319 -0.00020 -0.00419 -0.02644 -0.02976 2.95343 D54 0.15531 -0.00018 -0.00947 -0.04479 -0.05441 0.10090 D55 1.35664 -0.00003 0.00091 0.01020 0.01098 1.36762 D56 -1.35778 -0.00017 -0.00008 -0.01228 -0.01326 -1.37104 D57 2.92685 -0.00022 -0.00581 -0.02684 -0.03175 2.89509 D58 0.21243 -0.00036 -0.00679 -0.04932 -0.05600 0.15643 D59 -0.22272 0.00030 0.00553 0.04745 0.05409 -0.16863 D60 -2.93713 0.00016 0.00455 0.02497 0.02984 -2.90729 D61 1.37956 0.00001 0.00250 0.00846 0.01109 1.39065 D62 -1.35179 -0.00003 -0.00157 -0.00848 -0.01052 -1.36231 D63 -0.19582 0.00022 0.00835 0.04360 0.05295 -0.14287 D64 -2.92716 0.00018 0.00427 0.02665 0.03134 -2.89583 D65 2.95375 -0.00030 -0.00157 -0.03074 -0.03291 2.92084 D66 0.22241 -0.00034 -0.00564 -0.04768 -0.05452 0.16788 D67 -0.00337 0.00009 0.00233 -0.00174 0.00059 -0.00278 D68 -3.13947 -0.00009 -0.00093 0.00003 -0.00090 -3.14037 D69 3.13913 0.00008 0.00110 -0.00045 0.00065 3.13978 D70 0.00302 -0.00010 -0.00217 0.00133 -0.00085 0.00218 D71 0.00330 -0.00002 -0.02319 0.02254 -0.00065 0.00265 D72 -3.13769 -0.00007 -0.02569 0.02478 -0.00090 -3.13859 D73 -3.13917 -0.00001 -0.02197 0.02126 -0.00071 -3.13988 D74 0.00302 -0.00006 -0.02447 0.02351 -0.00096 0.00206 D75 -1.28830 -0.00008 -0.00470 -0.02183 -0.02660 -1.31490 D76 -0.03666 -0.00003 -0.00427 -0.02206 -0.02604 -0.06270 D77 1.57864 -0.00008 -0.00019 -0.00457 -0.00414 1.57450 D78 2.83028 -0.00003 0.00024 -0.00479 -0.00358 2.82670 D79 1.28766 -0.00005 0.00561 0.02090 0.02620 1.31385 D80 0.03485 0.00009 0.00585 0.02072 0.02617 0.06102 D81 -1.58014 -0.00004 0.00096 0.00371 0.00391 -1.57623 D82 -2.83295 0.00010 0.00120 0.00353 0.00388 -2.82906 D83 -0.00016 -0.00003 0.00044 -0.00133 -0.00088 -0.00104 D84 -3.13962 -0.00008 0.00018 -0.00090 -0.00071 -3.14033 D85 3.13587 0.00015 0.00377 -0.00313 0.00064 3.13650 D86 -0.00359 0.00010 0.00350 -0.00270 0.00081 -0.00278 D87 -1.23426 -0.00008 -0.00212 -0.02381 -0.02598 -1.26024 D88 0.02269 -0.00012 -0.00281 -0.02228 -0.02448 -0.00179 D89 1.53677 0.00003 -0.00185 -0.00288 -0.00386 1.53291 D90 2.79373 0.00000 -0.00254 -0.00135 -0.00236 2.79136 D91 1.22357 0.00016 0.00176 0.02586 0.02763 1.25120 D92 -0.03853 0.00009 0.00171 0.02443 0.02583 -0.01270 D93 -1.54831 0.00004 0.00147 0.00477 0.00520 -1.54311 D94 -2.81041 -0.00003 0.00142 0.00334 0.00340 -2.80700 D95 0.00247 -0.00006 -0.00132 0.00176 0.00044 0.00291 D96 3.11309 0.00005 0.00122 0.00020 0.00145 3.11454 D97 -3.14123 -0.00001 -0.00106 0.00134 0.00027 -3.14096 D98 -0.03061 0.00010 0.00148 -0.00022 0.00128 -0.02933 D99 -1.23163 -0.00003 -0.00570 -0.01868 -0.02366 -1.25529 D100 0.03015 -0.00013 -0.00523 -0.01867 -0.02363 0.00653 D101 1.55436 0.00003 -0.00249 -0.00256 -0.00362 1.55074 D102 2.81614 -0.00008 -0.00202 -0.00255 -0.00358 2.81256 D103 1.23810 0.00010 0.00440 0.02167 0.02532 1.26342 D104 -0.02195 0.00020 0.00307 0.02253 0.02512 0.00317 D105 -1.54853 0.00011 0.00088 0.00558 0.00548 -1.54306 D106 -2.80859 0.00021 -0.00044 0.00643 0.00528 -2.80331 D107 -0.00126 0.00009 -0.00060 0.00090 0.00030 -0.00096 D108 3.13256 0.00011 -0.00067 0.00154 0.00087 3.13343 D109 -3.11049 -0.00003 -0.00329 0.00251 -0.00076 -3.11124 D110 0.02333 -0.00001 -0.00337 0.00316 -0.00019 0.02314 D111 2.75890 -0.00006 0.00894 -0.00832 0.00063 2.75953 D112 -0.41460 0.00005 0.01161 -0.00994 0.00167 -0.41293 D113 -1.80017 -0.00006 -0.00008 -0.00669 -0.00670 -1.80687 D114 0.81213 0.00015 -0.00056 -0.00945 -0.01005 0.80208 D115 0.29660 -0.00006 0.00040 0.00302 0.00488 0.30148 D116 2.90890 0.00016 -0.00007 0.00026 0.00152 2.91043 D117 1.80470 -0.00010 0.00113 0.00744 0.00769 1.81239 D118 -0.13729 -0.00012 -0.00007 0.00963 0.00978 -0.12751 D119 -0.79015 -0.00041 -0.00171 0.01265 0.01112 -0.77902 D120 -0.30152 -0.00002 0.00043 -0.00358 -0.00484 -0.30637 D121 -2.24351 -0.00003 -0.00077 -0.00140 -0.00276 -2.24626 D122 -2.89637 -0.00033 -0.00241 0.00162 -0.00141 -2.89778 D123 0.27466 0.00007 -0.00088 -0.00157 -0.00263 0.27203 D124 -1.78866 0.00004 -0.00219 -0.00471 -0.00532 -1.79398 D125 0.99471 0.00029 0.00098 -0.00202 -0.00102 0.99369 D126 2.19678 0.00000 0.00060 -0.00094 -0.00066 2.19611 D127 0.13345 -0.00003 -0.00071 -0.00408 -0.00335 0.13010 D128 2.91683 0.00023 0.00245 -0.00139 0.00094 2.91777 D129 1.78869 0.00008 0.00236 0.00572 0.00606 1.79475 D130 -0.25574 0.00007 0.00001 0.00528 0.00529 -0.25045 D131 -0.97300 -0.00001 -0.00106 0.00565 0.00401 -0.96899 D132 -0.14062 0.00004 0.00044 0.00484 0.00378 -0.13684 D133 -2.18505 0.00003 -0.00191 0.00440 0.00302 -2.18204 D134 -2.90231 -0.00005 -0.00298 0.00477 0.00173 -2.90058 D135 -1.79686 0.00003 -0.00102 -0.00642 -0.00616 -1.80301 D136 0.23342 0.00013 -0.00139 -0.00334 -0.00474 0.22869 D137 0.94128 0.00021 -0.00030 -0.00363 -0.00384 0.93744 D138 0.16234 -0.00009 0.00107 -0.00379 -0.00101 0.16134 D139 2.19262 0.00000 0.00069 -0.00071 0.00041 2.19304 D140 2.90048 0.00009 0.00179 -0.00100 0.00131 2.90179 D141 1.78547 0.00008 -0.00131 0.00893 0.00721 1.79268 D142 -0.99608 -0.00013 0.00200 -0.00013 0.00189 -0.99420 D143 -0.15091 0.00011 -0.00264 0.00668 0.00266 -0.14825 D144 -2.93246 -0.00010 0.00067 -0.00238 -0.00266 -2.93513 D145 3.13972 0.00007 0.00639 -0.00602 0.00037 3.14009 D146 -0.00129 0.00003 0.00401 -0.00388 0.00013 -0.00116 D147 -0.43930 0.00002 0.00343 0.00002 0.00095 -0.43835 D148 1.45976 0.00004 0.00417 -0.00296 -0.00245 1.45732 D149 2.25853 0.00015 0.00480 -0.00265 -0.00122 2.25731 D150 -2.26875 0.00006 0.00079 0.00192 0.00218 -2.26657 D151 -0.36968 0.00008 0.00152 -0.00106 -0.00122 -0.37090 D152 0.42909 0.00019 0.00216 -0.00075 0.00001 0.42910 D153 0.29895 -0.00029 -0.00192 -0.00345 -0.00599 0.29296 D154 1.78322 -0.00025 -0.00328 0.00085 -0.00140 1.78182 D155 0.44819 0.00010 -0.00498 0.00101 -0.00093 0.44726 D156 -2.26834 -0.00008 -0.00448 0.00283 0.00136 -2.26699 D157 2.28163 0.00009 -0.00263 -0.00161 -0.00292 2.27871 D158 -0.43490 -0.00010 -0.00213 0.00021 -0.00064 -0.43554 D159 -0.28831 0.00004 -0.00192 0.00625 0.00479 -0.28352 D160 -1.76719 -0.00002 -0.00075 0.00131 -0.00020 -1.76739 D161 -1.03538 -0.00002 0.00020 0.00472 0.00460 -1.03078 D162 1.66331 0.00012 -0.00083 0.00198 0.00053 1.66384 D163 -0.08881 0.00003 0.00048 -0.00535 -0.00470 -0.09351 D164 2.28106 -0.00010 -0.00089 -0.00131 -0.00286 2.27820 D165 -2.31968 0.00008 0.00215 -0.00270 -0.00014 -2.31982 D166 0.05019 -0.00005 0.00078 0.00134 0.00170 0.05188 D167 -0.53661 -0.00004 0.00327 -0.00453 -0.00356 -0.54017 D168 1.49067 -0.00004 0.00491 -0.00369 -0.00257 1.48810 D169 2.29255 0.00002 0.00577 -0.00388 -0.00158 2.29097 D170 -2.37155 -0.00013 0.00034 -0.00178 -0.00191 -2.37346 D171 -0.34427 -0.00013 0.00199 -0.00095 -0.00091 -0.34518 D172 0.45760 -0.00007 0.00285 -0.00113 0.00008 0.45769 D173 0.26878 -0.00006 -0.00279 -0.00345 -0.00653 0.26225 D174 1.74380 0.00001 -0.00390 0.00167 -0.00108 1.74272 D175 0.54539 0.00001 -0.00262 0.00383 0.00320 0.54859 D176 -1.52125 0.00001 -0.00426 0.00034 -0.00020 -1.52144 D177 -2.30703 -0.00011 -0.00493 0.00120 -0.00050 -2.30752 D178 2.38622 -0.00004 -0.00054 0.00278 0.00266 2.38888 D179 0.31958 -0.00005 -0.00218 -0.00072 -0.00073 0.31884 D180 -0.46620 -0.00017 -0.00284 0.00014 -0.00104 -0.46723 D181 -0.26332 0.00026 0.00358 0.00207 0.00589 -0.25744 D182 -1.74555 0.00020 0.00396 -0.00057 0.00221 -1.74334 D183 -0.53786 -0.00003 0.00567 -0.00720 -0.00378 -0.54164 D184 2.31431 0.00017 0.00300 0.00054 0.00102 2.31533 D185 -2.37668 -0.00017 0.00386 -0.00553 -0.00264 -2.37932 D186 0.47549 0.00004 0.00120 0.00222 0.00216 0.47764 D187 0.25692 -0.00001 0.00149 -0.00706 -0.00585 0.25107 D188 1.72378 0.00011 0.00147 -0.00336 -0.00120 1.72258 D189 0.51945 0.00004 -0.00287 0.00260 0.00132 0.52077 D190 -1.49434 -0.00003 -0.00285 0.00010 0.00045 -1.49388 D191 -2.29236 -0.00007 -0.00350 0.00008 -0.00067 -2.29303 D192 2.35528 0.00011 -0.00088 0.00153 0.00079 2.35607 D193 0.34149 0.00004 -0.00086 -0.00097 -0.00008 0.34141 D194 -0.45652 0.00000 -0.00151 -0.00099 -0.00121 -0.45773 D195 -0.26897 0.00002 0.00278 0.00328 0.00617 -0.26280 D196 -1.74242 0.00007 0.00222 0.00075 0.00232 -1.74011 D197 0.01349 -0.00010 0.00105 -0.00120 -0.00017 0.01333 D198 2.36967 -0.00006 -0.00186 0.00245 0.00021 2.36988 D199 -2.35307 0.00004 0.00161 -0.00152 0.00071 -2.35236 D200 0.00311 0.00008 -0.00130 0.00212 0.00109 0.00419 D201 1.16492 0.00006 -0.00072 0.00266 0.00164 1.16656 D202 -1.69761 -0.00003 0.00237 -0.00457 -0.00201 -1.69962 Item Value Threshold Converged? Maximum Force 0.001335 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.127313 0.001800 NO RMS Displacement 0.014406 0.001200 NO Predicted change in Energy=-6.249997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.030263 -0.879413 1.735871 2 6 0 0.320498 0.889546 -3.423579 3 52 0 0.757101 0.529576 6.722668 4 6 0 1.193675 0.491748 -4.462703 5 48 0 3.581086 0.497986 6.247879 6 6 0 1.986016 -0.670478 -4.316744 7 48 0 -0.757043 2.900408 6.192423 8 6 0 1.907003 -1.424914 -3.140204 9 48 0 -0.585515 -1.865572 7.545382 10 6 0 1.035003 -1.027423 -2.091172 11 52 0 3.076676 -0.811712 1.744568 12 6 0 0.241080 0.138727 -2.245384 13 52 0 -1.465831 1.627689 1.403000 14 16 0 0.948725 -2.070009 -0.614744 15 52 0 -1.258753 -3.314973 2.837000 16 6 0 1.246911 1.323424 -5.692240 17 52 0 5.055072 2.641997 5.000742 18 8 0 0.584925 2.356838 -5.894897 19 52 0 5.211754 -1.875063 6.306840 20 8 0 2.135845 0.830479 -6.639783 21 48 0 4.120057 -2.666168 3.676120 22 1 0 -0.283275 1.782002 -3.556029 23 48 0 3.978019 1.846460 2.375720 24 1 0 2.652413 -0.964495 -5.119955 25 1 0 2.511988 -2.318000 -3.018038 26 52 0 -3.624300 2.994807 6.035997 27 52 0 0.289453 5.218048 4.843442 28 1 0 -0.434479 0.447942 -1.453602 29 52 0 0.635217 -4.466466 7.628484 30 52 0 -3.437680 -2.216178 7.516688 31 1 0 2.142505 1.405045 -7.437798 32 48 0 0.296567 3.713974 2.294831 33 48 0 -3.495710 1.571199 3.439859 34 48 0 -3.345290 -2.368866 4.554287 35 48 0 0.594571 -4.512817 4.658371 36 48 0 3.022623 4.554711 4.272688 37 48 0 3.327341 -4.011544 6.754214 38 52 0 2.954552 4.304374 1.300026 39 52 0 3.306083 -5.380914 4.096935 40 48 0 -4.444964 0.278781 6.515169 41 52 0 -5.445178 -0.519756 3.822668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.461994 0.000000 3 Te 5.232752 10.162015 0.000000 4 C 6.454140 1.414376 11.193952 0.000000 5 Cd 5.904556 10.213807 2.863794 10.973438 0.000000 6 C 6.364179 2.450586 11.172242 1.414170 10.748061 7 Cd 5.896419 9.882923 2.862627 11.096786 4.959241 8 C 5.253173 2.820289 10.120205 2.435454 9.728114 9 Cd 5.924703 11.345909 2.866393 12.365944 4.962911 10 C 3.959503 2.441434 8.954622 2.820854 8.851507 11 Te 3.047177 6.099225 5.653403 6.616262 4.716942 12 C 4.114784 1.399350 8.991385 2.438968 9.133468 13 Te 2.938480 5.199201 5.869084 6.539862 7.086639 14 S 2.790427 4.128340 7.786667 4.629188 7.785854 15 Te 2.967491 7.704990 5.826032 8.590180 7.042499 16 C 7.842802 2.488636 12.449902 1.485355 12.194103 17 Te 6.950426 9.821226 5.089195 10.444652 2.885268 18 O 8.307202 2.886222 12.750353 2.429057 12.644340 19 Te 6.980897 11.236036 5.079286 11.735834 2.879916 20 O 8.803907 3.693635 13.436762 2.396268 12.972706 21 Cd 4.866566 8.802584 5.550109 9.207419 4.112943 22 H 5.931749 1.085616 10.406852 2.160601 10.615960 23 Cd 4.839893 6.922790 5.568164 7.506787 4.119412 24 H 7.340658 3.428263 12.086033 2.163456 11.499084 25 H 5.552309 3.905822 10.299013 3.423403 9.743200 26 Te 6.845181 10.463133 5.074008 11.819513 7.628670 27 Te 6.848592 9.331695 5.072667 10.476634 5.923367 28 H 3.485770 2.155416 8.263045 3.421622 8.685624 29 Te 6.925013 12.285521 5.078957 13.080236 5.935486 30 Te 6.872512 11.977432 5.076004 13.125857 7.631490 31 H 9.686925 4.438401 14.254985 3.253549 13.790940 32 Cd 4.634928 6.377945 5.473411 7.540014 6.062775 33 Cd 4.619693 7.882568 5.472496 9.252353 7.688810 34 Cd 4.642876 9.364913 5.471056 10.492446 7.685166 35 Cd 4.696922 9.725151 5.451006 10.421064 6.045986 36 Cd 6.702191 8.942451 5.228451 9.806109 4.546458 37 Cd 6.772350 11.689708 5.218132 12.274013 4.544955 38 Te 5.967669 6.396229 6.962969 7.130628 6.273945 39 Te 6.047241 10.236725 6.951668 10.593292 6.266071 40 Cd 6.649118 11.039085 5.212239 12.343147 8.033491 41 Te 5.870650 9.366817 6.926714 10.665125 9.401643 6 7 8 9 10 6 C 0.000000 7 Cd 11.433206 0.000000 8 C 1.399880 10.625605 0.000000 9 Cd 12.196354 4.957266 10.981283 0.000000 10 C 2.446428 9.341158 1.420863 9.807739 0.000000 11 Te 6.160275 6.946988 5.060153 6.940583 4.350616 12 C 2.826685 8.934188 2.453768 10.027940 1.419156 13 Te 7.064863 5.006073 6.429238 7.120863 5.051042 14 S 4.091389 8.599547 2.777119 8.305621 1.809494 15 Te 8.288422 7.081069 7.022913 4.972210 5.897549 16 C 2.532570 12.155160 3.808145 13.739072 4.305703 17 Te 10.354088 5.938650 9.629388 7.655690 8.939846 18 O 3.690294 12.173728 4.861880 14.136470 5.111176 19 Te 11.167674 7.644917 10.018515 5.928103 9.417555 20 O 2.769807 13.316115 4.169679 14.693311 5.035228 21 Cd 8.510157 7.816946 7.273279 6.144473 6.742751 22 H 3.426810 9.823829 3.905706 11.689203 3.431696 23 Cd 7.422407 6.172425 6.739170 7.831374 6.072370 24 H 1.084287 12.431081 2.164956 13.103697 3.434167 25 H 2.162779 11.079302 1.085602 11.017488 2.169367 26 Te 12.332446 2.873072 11.590165 5.927541 10.195014 27 Te 11.020984 2.878603 10.511138 7.631757 9.362191 28 H 3.912447 8.036189 3.440168 9.292839 2.177746 29 Te 12.606453 7.633577 11.262021 2.874325 10.317876 30 Te 13.108615 5.926124 11.948267 2.873777 10.664380 31 H 3.751435 14.015221 5.151063 15.576736 5.977447 32 Cd 8.111139 4.118642 7.651227 7.712178 6.501012 33 Cd 9.759064 4.104107 9.025699 6.093927 7.607398 34 Cd 10.488209 6.094896 9.363911 4.100770 8.071466 35 Cd 9.861662 7.689999 8.489723 4.090885 7.609092 36 Cd 10.107200 4.550601 9.589133 8.059108 8.695376 37 Cd 11.641649 8.048160 10.325092 4.532282 9.612525 38 Te 7.565403 6.299413 7.323779 9.465980 6.604011 39 Te 9.732460 9.459406 8.365616 6.276460 7.899579 40 Cd 12.632852 4.536282 11.682307 4.533755 10.286171 41 Te 11.022495 6.268323 10.166390 6.267866 8.787718 11 12 13 14 15 11 Te 0.000000 12 C 4.986348 0.000000 13 Te 5.167370 4.294328 0.000000 14 S 3.417286 2.835183 4.855341 0.000000 15 Te 5.124029 6.325201 5.150646 4.282223 0.000000 16 C 7.950658 3.781007 7.602234 6.114349 10.027014 17 Te 5.142453 9.052471 7.516299 8.402308 8.946042 18 O 8.637706 4.284529 7.615547 6.899952 10.574243 19 Te 5.148164 10.094726 8.994835 8.131405 7.482018 20 O 8.595307 4.835225 8.848388 6.791405 10.886574 21 Cd 2.873767 7.614336 7.403136 5.368824 5.482396 22 H 6.790652 2.166354 5.100413 5.000697 8.234169 23 Cd 2.876917 6.183500 5.534396 5.784309 7.367290 24 H 6.879319 3.910855 8.138077 4.941826 9.172519 25 H 5.026946 3.433588 7.137021 2.877692 7.035191 26 Te 8.820943 9.574948 5.290810 9.528760 7.459405 27 Te 7.330050 8.720854 5.273362 9.129196 8.901416 28 H 4.913576 1.085778 3.258168 2.992827 5.766127 29 Te 7.344278 10.902130 8.961573 8.590234 5.279336 30 Te 8.816276 10.694714 7.486033 9.240243 5.277741 31 H 9.492236 5.672754 9.551406 7.749528 11.807566 32 Cd 5.339815 5.779189 2.872977 6.507334 7.219354 33 Cd 7.193645 6.952522 2.876177 7.032155 5.407596 34 Cd 7.180592 8.086136 5.425443 6.726571 2.863186 35 Cd 5.324403 8.332086 7.249035 5.822240 2.861299 36 Cd 5.932352 8.350039 6.078551 8.489697 9.073219 37 Cd 5.949648 10.379910 9.132959 7.983040 6.071411 38 Te 5.136815 6.106184 5.168659 6.951435 8.841306 39 Te 5.144304 8.949061 8.896570 6.222472 5.166553 40 Cd 8.973454 9.936092 6.068695 9.243612 6.049458 41 Te 8.776431 8.341966 5.128501 7.935736 5.129419 16 17 18 19 20 16 C 0.000000 17 Te 11.427186 0.000000 18 O 1.243881 11.780428 0.000000 19 Te 13.035651 4.704708 13.718561 0.000000 20 O 1.389617 12.136940 2.299995 13.579257 0.000000 21 Cd 10.580074 5.550269 11.372428 2.956068 11.071652 22 H 2.667426 10.122049 2.560178 11.867841 4.033246 23 Cd 8.533727 2.946806 8.954143 5.552076 9.257706 24 H 2.745454 11.009454 3.988270 11.745255 2.408039 25 H 4.691667 9.765740 5.817560 9.717935 4.813672 26 Te 12.809128 8.748013 12.667708 10.092812 14.090386 27 Te 11.273217 5.419586 11.116913 8.756872 12.430784 28 H 4.643231 8.752577 4.940463 9.874247 5.800808 29 Te 14.537492 8.773278 15.147339 5.422804 15.293560 30 Te 14.455101 10.102410 14.729713 8.740297 15.516184 31 H 1.963600 12.834733 2.390085 14.460099 0.983361 32 Cd 8.391137 5.578034 8.306420 8.455331 9.566860 33 Cd 10.293157 8.757787 10.217949 9.793683 11.569886 34 Cd 11.820009 9.791535 12.122884 8.748616 12.868017 35 Cd 11.900521 8.438285 12.592209 5.567187 12.592642 36 Cd 10.625165 2.884335 10.684231 7.090280 11.564527 37 Cd 13.700521 7.094316 14.424880 2.883696 14.292096 38 Te 7.790628 4.568477 7.821442 8.267321 8.705102 39 Te 12.042270 8.260928 12.927267 4.561387 12.459052 40 Cd 13.509610 9.906007 13.550936 9.896194 14.719517 41 Te 11.777727 11.029044 11.792710 11.026249 12.990686 21 22 23 24 25 21 Cd 0.000000 22 H 9.564493 0.000000 23 Cd 4.698407 7.304001 0.000000 24 H 9.078579 4.313627 8.114423 0.000000 25 H 6.893392 4.991287 6.970265 2.503947 0.000000 26 Te 9.878801 10.229385 8.515373 13.398824 12.159584 27 Te 8.842908 9.093160 5.573399 11.961468 11.114609 28 H 7.533626 2.494550 6.007470 4.996602 4.333539 29 Te 5.568336 12.844467 8.866730 13.373690 11.022096 30 Te 8.489513 12.187731 9.895815 14.083348 12.099147 31 H 12.000194 4.592890 9.993453 3.353673 5.790670 32 Cd 7.565265 6.188804 4.128830 9.078388 8.337827 33 Cd 8.718428 7.701080 7.554123 10.839722 9.639644 34 Cd 7.522697 9.611600 8.726166 11.468900 9.573421 35 Cd 4.099266 10.386132 7.556363 10.603818 8.211027 36 Cd 7.328120 8.938998 3.441785 10.900479 10.032426 37 Cd 3.451536 12.365389 7.342397 12.277456 9.951372 38 Te 7.456049 6.358236 2.871575 8.310742 7.918167 39 Te 2.865221 11.079653 7.459827 10.241245 7.786839 40 Cd 9.491707 11.000380 9.515214 13.685562 12.084059 41 Te 9.804197 9.294542 9.822896 12.072253 10.646381 26 27 28 29 30 26 Te 0.000000 27 Te 4.656442 0.000000 28 H 8.529687 7.932890 0.000000 29 Te 8.737855 10.082947 10.381712 0.000000 30 Te 5.420483 8.735300 9.827657 4.654545 0.000000 31 H 14.741999 12.992369 6.585400 16.240056 16.367296 32 Cd 5.466876 2.959343 5.025150 9.771497 8.739513 33 Cd 2.963634 5.440313 5.880374 8.429860 5.564901 34 Cd 5.571561 8.417614 7.245823 5.449317 2.967772 35 Cd 8.721304 9.737406 7.938784 2.970753 5.450099 36 Cd 7.051535 2.869842 7.849044 9.916789 9.904745 37 Cd 9.895964 9.902786 10.070082 2.866850 7.040611 38 Te 8.211314 4.526958 5.825810 11.061480 11.046498 39 Te 11.042774 11.045149 8.875575 4.521236 8.196865 40 Cd 2.877479 7.043133 8.922663 7.040248 2.870973 41 Te 4.535038 8.176207 7.340475 8.187305 4.533617 31 32 33 34 35 31 H 0.000000 32 Cd 10.171662 0.000000 33 Cd 12.253183 4.503769 0.000000 34 Cd 13.717449 7.441049 4.097400 0.000000 35 Cd 13.554870 8.564766 7.431717 4.486632 0.000000 36 Cd 12.158555 3.471330 7.216897 9.410926 9.394905 37 Cd 15.236682 9.421004 9.418385 7.215406 3.480210 38 Te 9.242029 2.898809 7.324957 9.737061 9.725783 39 Te 13.433288 9.747910 9.748231 7.315898 2.901912 40 Cd 15.470893 7.217612 3.468279 3.473381 7.197502 41 Te 13.714077 7.295642 2.884279 2.892058 7.288451 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.923651 0.000000 38 Te 2.983960 9.951966 0.000000 39 Te 9.941221 2.989442 10.087174 0.000000 40 Cd 8.892533 8.881033 9.907368 9.897410 0.000000 41 Te 9.882124 9.886538 10.009566 10.014522 2.981217 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 0.739990 -0.032835 2.455835 2 6 0 5.224794 -0.747410 5.490518 3 52 0 -1.083232 -0.081792 -2.448771 4 6 0 5.955492 0.195120 6.250899 5 48 0 0.347725 2.351411 -2.931677 6 6 0 5.409375 1.473757 6.509205 7 48 0 0.215868 -2.604909 -2.824079 8 6 0 4.145286 1.806201 6.007980 9 48 0 -3.752133 0.006852 -1.406983 10 6 0 3.408766 0.864942 5.239591 11 52 0 2.031499 2.545131 1.470246 12 6 0 3.961953 -0.417155 4.986190 13 52 0 2.016674 -2.608474 1.846880 14 16 0 1.763292 1.342448 4.657637 15 52 0 -2.105447 0.125467 3.283138 16 6 0 7.293565 -0.199700 6.760758 17 52 0 3.162909 2.500122 -3.545999 18 8 0 7.841485 -1.300903 6.575347 19 52 0 -0.614918 4.970675 -2.219851 20 8 0 7.910369 0.806222 7.494728 21 48 0 0.023819 4.413658 0.612124 22 1 0 5.658599 -1.725477 5.306782 23 48 0 3.801173 1.958003 -0.720686 24 1 0 5.979732 2.188051 7.092432 25 1 0 3.717885 2.785524 6.199781 26 52 0 -0.802090 -5.114117 -1.863778 27 52 0 3.034932 -2.913164 -3.318259 28 1 0 3.405089 -1.147242 4.406717 29 52 0 -5.051271 2.391946 -0.466073 30 52 0 -5.141832 -2.259271 -0.315188 31 1 0 8.790764 0.508167 7.815768 32 48 0 3.594915 -2.160367 -0.511583 33 48 0 -0.108834 -4.299009 0.899937 34 48 0 -3.383159 -2.132504 2.072001 35 48 0 -3.270972 2.349863 1.911771 36 48 0 4.062731 -0.234026 -3.361232 37 48 0 -3.101350 4.457736 -0.852278 38 52 0 5.696129 -0.194774 -0.864336 39 52 0 -2.395530 5.115803 1.977126 40 48 0 -3.260967 -4.416441 -0.542015 41 52 0 -2.551625 -4.891824 2.314294 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0101634 0.0096894 0.0079174 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3895.0511324261 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15850 LenP2D= 42183. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7598 S= 0.5049 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) = -1160.85072524 A.U. after 14 cycles Convg = 0.6687D-08 -V/T = 2.1821 = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7596, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15850 LenP2D= 42183. 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 -0.000564812 -0.000600791 0.002660597 2 6 0.000135588 -0.000222291 -0.000065765 3 52 0.000456641 0.000587430 0.001647339 4 6 -0.000134905 0.000207261 -0.000265919 5 48 0.000294663 -0.000170564 -0.000404036 6 6 0.000140773 0.000350456 0.000232438 7 48 -0.000392016 0.000128613 -0.000759662 8 6 -0.000028211 0.000146290 0.000266454 9 48 -0.000463155 -0.000537910 -0.000403692 10 6 0.000039197 -0.000254415 -0.000583144 11 52 0.000111667 0.000293936 -0.000385020 12 6 0.000077853 -0.000127239 0.000047814 13 52 0.000122060 0.000541453 -0.000203848 14 16 0.000224270 -0.000210864 -0.001216076 15 52 -0.000232271 0.000241895 -0.000555282 16 6 -0.000186331 0.000080816 0.000082553 17 52 0.000057279 0.000026114 0.000106970 18 8 0.000048157 -0.000119256 -0.000022361 19 52 0.000058147 0.000104105 -0.000177211 20 8 0.000090567 -0.000311078 0.000224645 21 48 -0.000097793 0.000081933 0.000236437 22 1 -0.000018261 0.000179373 0.000023980 23 48 -0.000403936 -0.000185206 -0.000045945 24 1 -0.000045150 -0.000218377 -0.000116755 25 1 0.000023670 -0.000060383 -0.000031099 26 52 0.000348881 0.000078163 -0.000334418 27 52 -0.000233377 -0.000070381 -0.000000313 28 1 -0.000009809 0.000027292 0.000056231 29 52 -0.000313323 0.000194768 -0.000191340 30 52 0.000247803 -0.000188555 0.000028626 31 1 -0.000018848 0.000230966 -0.000161911 32 48 0.000182607 -0.000291737 0.000043752 33 48 -0.000228110 -0.000200461 0.000270030 34 48 0.000157038 0.000290304 0.000256149 35 48 0.000438214 0.000075352 0.000235196 36 48 0.000223159 0.000189565 0.000457178 37 48 0.000224731 -0.000130104 -0.000058081 38 52 0.000118006 0.000117445 -0.000533969 39 52 -0.000002835 -0.000274366 -0.000120353 40 48 -0.000393205 0.000042653 -0.000063638 41 52 -0.000054622 -0.000042202 -0.000176551 ------------------------------------------------------------------- Cartesian Forces: Max 0.002660597 RMS 0.000395311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001527182 RMS 0.000164545 Search for a local minimum. Step number 46 out of a maximum of 100 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 45 46 DE= -1.80D-04 DEPred=-6.25D-05 R= 2.88D+00 SS= 1.41D+00 RLast= 2.72D-01 DXNew= 3.2039D+00 8.1749D-01 Trust test= 2.88D+00 RLast= 2.72D-01 DXMaxT set to 1.91D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 -1 0 ITU= 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- -0.00063 0.00103 0.00292 0.00339 0.00424 Eigenvalues --- 0.00796 0.00941 0.01117 0.01273 0.01318 Eigenvalues --- 0.01370 0.01393 0.01519 0.01596 0.01687 Eigenvalues --- 0.01795 0.01858 0.01993 0.02210 0.02273 Eigenvalues --- 0.02419 0.02457 0.02568 0.02615 0.02717 Eigenvalues --- 0.02789 0.02859 0.02905 0.03045 0.03185 Eigenvalues --- 0.03417 0.03620 0.03643 0.04306 0.04576 Eigenvalues --- 0.05221 0.05340 0.05602 0.05664 0.05740 Eigenvalues --- 0.06197 0.06290 0.06342 0.06471 0.06640 Eigenvalues --- 0.06660 0.06708 0.06773 0.06823 0.06895 Eigenvalues --- 0.07035 0.07212 0.07246 0.07328 0.07462 Eigenvalues --- 0.07499 0.07588 0.07618 0.07712 0.07736 Eigenvalues --- 0.07856 0.08057 0.08163 0.08214 0.08290 Eigenvalues --- 0.08373 0.08485 0.08596 0.08614 0.09010 Eigenvalues --- 0.09496 0.09590 0.09748 0.10035 0.10236 Eigenvalues --- 0.10860 0.11367 0.12242 0.12568 0.12902 Eigenvalues --- 0.13015 0.14741 0.14838 0.15177 0.15244 Eigenvalues --- 0.15793 0.16017 0.16072 0.16119 0.16247 Eigenvalues --- 0.16740 0.17552 0.20934 0.21907 0.22206 Eigenvalues --- 0.23317 0.24118 0.25053 0.25167 0.25433 Eigenvalues --- 0.25746 0.27583 0.27648 0.28432 0.28627 Eigenvalues --- 0.28864 0.33305 0.36592 0.37068 0.37195 Eigenvalues --- 0.37246 0.37638 0.42737 0.44503 0.54913 Eigenvalues --- 0.62540 0.84765 Use linear search instead of GDIIS. RFO step: Lambda=-1.55376910D-03 EMin=-6.28645407D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06939698 RMS(Int)= 0.01894046 Iteration 2 RMS(Cart)= 0.01514114 RMS(Int)= 0.00457123 Iteration 3 RMS(Cart)= 0.00493036 RMS(Int)= 0.00307929 Iteration 4 RMS(Cart)= 0.00001497 RMS(Int)= 0.00307928 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00307928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.88847 0.00018 0.00000 0.54805 0.55161 10.44008 R2 5.75833 0.00011 0.00000 0.00517 0.00375 5.76208 R3 5.55292 0.00031 0.00000 0.00708 0.00596 5.55888 R4 5.27314 0.00153 0.00000 0.07400 0.07400 5.34715 R5 5.60774 -0.00048 0.00000 -0.07276 -0.07431 5.53343 R6 2.67278 -0.00007 0.00000 -0.00669 -0.00669 2.66610 R7 2.64439 0.00009 0.00000 0.00007 0.00007 2.64445 R8 2.05152 0.00015 0.00000 0.00256 0.00256 2.05408 R9 5.41179 0.00034 0.00000 0.01321 0.02054 5.43232 R10 5.40958 0.00037 0.00000 0.02876 0.03705 5.44663 R11 5.41670 0.00033 0.00000 0.01921 0.02680 5.44350 R12 2.67239 0.00005 0.00000 -0.00211 -0.00210 2.67029 R13 2.80691 -0.00017 0.00000 -0.00301 -0.00301 2.80391 R14 5.45237 0.00003 0.00000 0.00561 0.00696 5.45932 R15 5.44225 0.00000 0.00000 0.00757 0.00894 5.45120 R16 2.64539 0.00006 0.00000 0.00142 0.00142 2.64681 R17 2.04901 0.00012 0.00000 0.00173 0.00173 2.05074 R18 5.42932 -0.00008 0.00000 -0.00209 -0.00026 5.42906 R19 5.43977 -0.00003 0.00000 -0.00234 -0.00064 5.43914 R20 2.68504 -0.00023 0.00000 -0.00504 -0.00504 2.68000 R21 2.05149 0.00006 0.00000 0.00132 0.00132 2.05281 R22 5.43169 -0.00009 0.00000 0.00569 0.00710 5.43878 R23 5.43065 -0.00006 0.00000 -0.00343 -0.00197 5.42868 R24 2.68182 -0.00008 0.00000 -0.00306 -0.00306 2.67875 R25 3.41945 0.00021 0.00000 0.00837 0.00837 3.42782 R26 5.43063 0.00005 0.00000 -0.00028 -0.00158 5.42906 R27 5.43659 -0.00012 0.00000 -0.00945 -0.01055 5.42604 R28 2.05182 0.00005 0.00000 0.00067 0.00067 2.05249 R29 5.42914 -0.00015 0.00000 -0.01137 -0.01305 5.41609 R30 5.43519 -0.00002 0.00000 -0.00501 -0.00662 5.42857 R31 5.41064 -0.00001 0.00000 -0.00750 -0.00925 5.40139 R32 5.40707 0.00020 0.00000 0.00999 0.00894 5.41601 R33 2.35060 -0.00012 0.00000 -0.00151 -0.00151 2.34908 R34 2.62600 0.00003 0.00000 0.00344 0.00344 2.62944 R35 5.56866 0.00039 0.00000 -0.00216 -0.00286 5.56580 R36 5.45060 -0.00002 0.00000 -0.00227 -0.00509 5.44551 R37 5.58616 -0.00008 0.00000 -0.02283 -0.02363 5.56253 R38 5.44940 0.00011 0.00000 0.00519 0.00230 5.45170 R39 1.85828 0.00027 0.00000 0.00440 0.00440 1.86269 R40 5.41448 0.00012 0.00000 0.01039 0.01040 5.42488 R41 7.80236 -0.00024 0.00000 -0.08189 -0.08436 7.71800 R42 5.42649 0.00013 0.00000 -0.00326 -0.00241 5.42408 R43 5.60046 -0.00032 0.00000 -0.04282 -0.04381 5.55664 R44 5.43765 0.00023 0.00000 0.01212 0.00924 5.44688 R45 5.59235 0.00012 0.00000 -0.02432 -0.02535 5.56700 R46 5.42322 0.00011 0.00000 0.00697 0.00419 5.42741 R47 5.61391 -0.00018 0.00000 -0.02604 -0.02666 5.58725 R48 5.41756 0.00028 0.00000 0.01420 0.01129 5.42885 R49 5.60828 -0.00016 0.00000 -0.02413 -0.02565 5.58262 R50 5.42535 0.00030 0.00000 0.01621 0.01328 5.43863 R51 5.47795 0.00014 0.00000 0.00769 0.00851 5.48646 R52 7.74296 -0.00013 0.00000 -0.06679 -0.06932 7.67365 R53 5.45050 -0.00002 0.00000 0.00151 0.00234 5.45283 R54 5.46520 0.00005 0.00000 -0.00024 0.00063 5.46583 R55 5.48382 -0.00003 0.00000 -0.00098 -0.00079 5.48303 A1 1.42269 0.00008 0.00000 0.00845 0.00862 1.43131 A2 1.51971 0.00006 0.00000 0.00936 0.00903 1.52875 A3 2.62999 0.00022 0.00000 0.01224 0.01058 2.64056 A4 1.49844 0.00017 0.00000 0.02031 0.02011 1.51855 A5 2.08332 -0.00015 0.00000 -0.01230 -0.01263 2.07069 A6 1.24804 0.00011 0.00000 -0.01366 -0.01357 1.23447 A7 2.03918 0.00015 0.00000 0.01287 0.01216 2.05134 A8 2.02216 -0.00030 0.00000 -0.05015 -0.04981 1.97235 A9 2.11898 0.00010 0.00000 0.01123 0.01138 2.13035 A10 1.67636 -0.00008 0.00000 0.02622 0.02541 1.70177 A11 2.09752 0.00003 0.00000 0.00175 0.00172 2.09924 A12 2.07707 -0.00001 0.00000 -0.00058 -0.00062 2.07645 A13 2.10859 -0.00002 0.00000 -0.00116 -0.00120 2.10739 A14 1.54680 -0.00009 0.00000 -0.11279 -0.11302 1.43377 A15 1.54380 -0.00017 0.00000 -0.12656 -0.12575 1.41805 A16 1.55427 -0.00023 0.00000 -0.12785 -0.12740 1.42687 A17 2.09441 0.00000 0.00000 0.00104 -0.02451 2.06990 A18 2.09469 0.00007 0.00000 -0.01168 -0.03635 2.05834 A19 2.09146 -0.00010 0.00000 -0.01797 -0.04327 2.04819 A20 2.09580 -0.00015 0.00000 -0.00379 -0.00379 2.09201 A21 2.06326 0.00016 0.00000 0.00178 0.00177 2.06503 A22 2.12412 -0.00001 0.00000 0.00201 0.00200 2.12612 A23 2.17393 -0.00001 0.00000 0.00851 0.00845 2.18238 A24 2.17007 0.00002 0.00000 0.02416 0.02595 2.19602 A25 1.90910 -0.00001 0.00000 -0.00542 -0.01310 1.89601 A26 2.09213 0.00009 0.00000 0.00392 0.00389 2.09602 A27 2.08374 0.00005 0.00000 0.00056 0.00052 2.08426 A28 2.10731 -0.00014 0.00000 -0.00443 -0.00447 2.10283 A29 2.17142 0.00004 0.00000 0.03180 0.03189 2.20332 A30 2.16678 0.00000 0.00000 0.01539 0.01369 2.18047 A31 1.88687 0.00001 0.00000 0.00036 -0.00749 1.87938 A32 2.09947 0.00000 0.00000 -0.00230 -0.00230 2.09717 A33 2.10190 -0.00003 0.00000 -0.00008 -0.00009 2.10181 A34 2.08182 0.00003 0.00000 0.00239 0.00238 2.08420 A35 2.17181 -0.00016 0.00000 0.01500 0.01638 2.18818 A36 2.16996 0.00009 0.00000 0.02572 0.02550 2.19546 A37 1.88746 0.00009 0.00000 -0.00137 -0.00930 1.87817 A38 2.08631 -0.00001 0.00000 -0.00055 -0.00060 2.08571 A39 2.06064 0.00011 0.00000 0.00582 0.00576 2.06640 A40 2.13583 -0.00010 0.00000 -0.00474 -0.00480 2.13103 A41 1.92897 -0.00012 0.00000 -0.01016 -0.01026 1.91871 A42 1.91174 0.00004 0.00000 -0.00451 -0.00443 1.90731 A43 1.91244 0.00008 0.00000 0.02510 0.02441 1.93685 A44 2.09513 0.00004 0.00000 0.00101 0.00101 2.09613 A45 2.09035 -0.00001 0.00000 -0.00014 -0.00015 2.09020 A46 2.09769 -0.00003 0.00000 -0.00083 -0.00083 2.09685 A47 1.84635 0.00002 0.00000 -0.00237 -0.00239 1.84396 A48 1.83625 -0.00013 0.00000 -0.01350 -0.01381 1.82244 A49 1.80017 0.00021 0.00000 0.03161 0.03058 1.83075 A50 2.04563 0.00067 0.00000 0.00456 0.00456 2.05018 A51 1.84201 -0.00006 0.00000 -0.00815 -0.00858 1.83344 A52 1.87385 -0.00017 0.00000 -0.01171 -0.01182 1.86204 A53 1.80140 0.00016 0.00000 0.02796 0.02752 1.82892 A54 2.19071 0.00010 0.00000 0.00385 0.00385 2.19456 A55 1.97006 -0.00012 0.00000 -0.00092 -0.00092 1.96914 A56 2.12241 0.00003 0.00000 -0.00293 -0.00293 2.11948 A57 1.56851 0.00002 0.00000 0.01160 0.01275 1.58126 A58 1.81511 -0.00002 0.00000 0.01032 0.00824 1.82335 A59 1.26256 0.00006 0.00000 0.00026 0.00041 1.26297 A60 1.56399 0.00007 0.00000 0.01991 0.02199 1.58598 A61 1.81693 0.00001 0.00000 0.00112 -0.00020 1.81673 A62 1.26449 -0.00010 0.00000 -0.00577 -0.00623 1.25826 A63 1.92881 -0.00015 0.00000 -0.00233 -0.00233 1.92648 A64 2.16463 -0.00006 0.00000 -0.02243 -0.02443 2.14020 A65 2.22306 0.00001 0.00000 0.01434 0.01595 2.23901 A66 1.80059 0.00011 0.00000 0.00716 0.00734 1.80793 A67 2.16443 -0.00006 0.00000 -0.01730 -0.01818 2.14625 A68 1.70547 0.00001 0.00000 0.00693 0.00682 1.71229 A69 2.21058 -0.00025 0.00000 0.01909 0.01926 2.22983 A70 1.79388 0.00002 0.00000 0.00751 0.00651 1.80039 A71 1.80584 0.00038 0.00000 0.00519 0.00531 1.81115 A72 1.55941 0.00010 0.00000 0.01925 0.02083 1.58024 A73 1.81785 0.00013 0.00000 0.00914 0.00722 1.82507 A74 1.27118 -0.00004 0.00000 -0.00081 -0.00062 1.27056 A75 1.56605 0.00003 0.00000 0.00104 0.00239 1.56844 A76 1.82692 -0.00003 0.00000 0.00800 0.00592 1.83284 A77 1.27548 0.00005 0.00000 0.00449 0.00458 1.28006 A78 1.55020 0.00019 0.00000 0.02436 0.02627 1.57646 A79 1.81977 0.00018 0.00000 0.01260 0.01116 1.83093 A80 1.27702 -0.00007 0.00000 -0.00717 -0.00776 1.26926 A81 1.55614 0.00000 0.00000 0.01013 0.01144 1.56758 A82 1.81901 0.00007 0.00000 0.01553 0.01340 1.83241 A83 1.27387 -0.00005 0.00000 -0.00584 -0.00564 1.26824 A84 1.79732 0.00003 0.00000 0.00444 0.00452 1.80184 A85 2.25872 -0.00016 0.00000 -0.01461 -0.01557 2.24316 A86 2.21912 -0.00025 0.00000 0.01408 0.01427 2.23339 A87 1.78765 0.00007 0.00000 0.00808 0.00724 1.79489 A88 1.76628 0.00045 0.00000 0.00410 0.00450 1.77077 A89 2.26732 -0.00016 0.00000 -0.03408 -0.03510 2.23222 A90 1.75747 0.00004 0.00000 0.00484 0.00481 1.76228 A91 2.19598 -0.00008 0.00000 0.02165 0.02183 2.21781 A92 1.79799 0.00004 0.00000 0.00409 0.00297 1.80096 A93 1.77485 0.00026 0.00000 0.01017 0.01063 1.78548 A94 2.26319 0.00001 0.00000 -0.01254 -0.01371 2.24948 A95 1.75318 0.00001 0.00000 0.00324 0.00336 1.75654 A96 2.20022 -0.00018 0.00000 0.00858 0.00886 2.20908 A97 1.79351 0.00004 0.00000 0.00914 0.00836 1.80186 A98 1.76911 0.00021 0.00000 0.00840 0.00888 1.77799 A99 2.26367 -0.00025 0.00000 -0.03301 -0.03503 2.22864 A100 2.22346 0.00014 0.00000 0.02278 0.02422 2.24767 A101 1.75719 0.00014 0.00000 0.01146 0.01192 1.76910 A102 2.45620 0.00015 0.00000 -0.00377 -0.00803 2.44817 A103 2.46310 -0.00008 0.00000 -0.00991 -0.01481 2.44830 A104 1.58122 -0.00015 0.00000 -0.01870 -0.02071 1.56051 A105 2.46274 -0.00017 0.00000 -0.01993 -0.02408 2.43867 D1 0.01365 -0.00008 0.00000 -0.01282 -0.01253 0.00111 D2 2.10918 -0.00007 0.00000 -0.00120 -0.00198 2.10719 D3 -2.08175 -0.00016 0.00000 -0.00962 -0.00901 -2.09075 D4 -2.08547 0.00010 0.00000 0.00287 0.00327 -2.08220 D5 0.01006 0.00011 0.00000 0.01449 0.01382 0.02388 D6 2.10232 0.00002 0.00000 0.00607 0.00680 2.10912 D7 0.41439 -0.00014 0.00000 -0.09600 -0.09626 0.31812 D8 2.50992 -0.00013 0.00000 -0.08438 -0.08572 2.42420 D9 -1.68101 -0.00022 0.00000 -0.09280 -0.09274 -1.77374 D10 2.07198 0.00003 0.00000 -0.00522 -0.00536 2.06662 D11 -2.11567 0.00004 0.00000 0.00640 0.00519 -2.11048 D12 -0.02341 -0.00005 0.00000 -0.00202 -0.00184 -0.02525 D13 1.04428 0.00006 0.00000 0.02072 0.02040 1.06468 D14 -1.06448 0.00001 0.00000 -0.00110 -0.00051 -1.06500 D15 2.47139 0.00021 0.00000 0.03952 0.03870 2.51010 D16 0.36263 0.00016 0.00000 0.01770 0.01780 0.38043 D17 -1.89454 -0.00006 0.00000 -0.02319 -0.02308 -1.91763 D18 2.27988 -0.00011 0.00000 -0.04500 -0.04399 2.23589 D19 -0.36846 -0.00014 0.00000 -0.00407 -0.00461 -0.37307 D20 -2.47722 -0.00019 0.00000 -0.02589 -0.02551 -2.50274 D21 0.94530 0.00003 0.00000 -0.00042 -0.00078 0.94452 D22 -0.95305 -0.00016 0.00000 -0.02924 -0.02828 -0.98133 D23 -0.42586 -0.00012 0.00000 -0.01773 -0.01786 -0.44372 D24 -2.32421 -0.00031 0.00000 -0.04655 -0.04536 -2.36957 D25 -1.86457 -0.00005 0.00000 0.02928 0.02759 -1.83698 D26 2.52026 -0.00024 0.00000 0.00045 0.00009 2.52035 D27 2.39980 0.00025 0.00000 0.02794 0.02737 2.42718 D28 0.50145 0.00006 0.00000 -0.00088 -0.00013 0.50133 D29 -2.09296 0.00014 0.00000 0.10086 0.10110 -1.99186 D30 -1.67397 0.00007 0.00000 0.01602 0.01526 -1.65871 D31 0.32202 -0.00002 0.00000 0.00444 0.00509 0.32711 D32 2.57919 -0.00011 0.00000 0.01021 0.01009 2.58928 D33 0.97408 0.00000 0.00000 0.00664 0.00595 0.98003 D34 -0.93887 -0.00009 0.00000 -0.01650 -0.01647 -0.95534 D35 2.34098 0.00015 0.00000 0.02473 0.02452 2.36550 D36 0.42803 0.00006 0.00000 0.00159 0.00210 0.43013 D37 -0.49229 -0.00016 0.00000 -0.01549 -0.01596 -0.50825 D38 -2.40524 -0.00025 0.00000 -0.03863 -0.03838 -2.44362 D39 -2.68014 0.00023 0.00000 0.02179 0.02151 -2.65863 D40 1.69010 0.00015 0.00000 -0.00135 -0.00091 1.68919 D41 0.00474 -0.00006 0.00000 -0.00524 -0.00525 -0.00051 D42 -3.13778 -0.00005 0.00000 -0.00978 -0.00978 3.13562 D43 -3.13650 -0.00008 0.00000 -0.02062 -0.02061 3.12607 D44 0.00416 -0.00007 0.00000 -0.02515 -0.02515 -0.02099 D45 -0.00285 -0.00001 0.00000 -0.00716 -0.00713 -0.00998 D46 -3.13726 -0.00001 0.00000 -0.01421 -0.01418 3.13175 D47 3.13839 0.00001 0.00000 0.00850 0.00850 -3.13629 D48 0.00398 0.00001 0.00000 0.00145 0.00146 0.00544 D49 1.41560 0.00010 0.00000 0.07555 0.07608 1.49168 D50 -1.43693 0.00007 0.00000 -0.05204 -0.05465 -1.49158 D51 -0.11015 0.00035 0.00000 0.28719 0.28382 0.17367 D52 -2.96268 0.00032 0.00000 0.15961 0.15308 -2.80960 D53 2.95343 -0.00022 0.00000 -0.13700 -0.13022 2.82321 D54 0.10090 -0.00025 0.00000 -0.26458 -0.26096 -0.16006 D55 1.36762 -0.00002 0.00000 0.06365 0.06714 1.43475 D56 -1.37104 -0.00018 0.00000 -0.09510 -0.09546 -1.46650 D57 2.89509 -0.00022 0.00000 -0.14007 -0.13327 2.76182 D58 0.15643 -0.00039 0.00000 -0.29882 -0.29587 -0.13943 D59 -0.16863 0.00034 0.00000 0.28305 0.27807 0.10944 D60 -2.90729 0.00018 0.00000 0.12430 0.11548 -2.79181 D61 1.39065 0.00004 0.00000 0.06559 0.06632 1.45697 D62 -1.36231 -0.00005 0.00000 -0.07096 -0.07391 -1.43621 D63 -0.14287 0.00028 0.00000 0.26948 0.26428 0.12141 D64 -2.89583 0.00019 0.00000 0.13292 0.12405 -2.77178 D65 2.92084 -0.00028 0.00000 -0.15314 -0.14376 2.77708 D66 0.16788 -0.00038 0.00000 -0.28969 -0.28399 -0.11611 D67 -0.00278 0.00007 0.00000 0.00944 0.00944 0.00666 D68 -3.14037 -0.00007 0.00000 -0.00688 -0.00690 3.13591 D69 3.13978 0.00005 0.00000 0.01414 0.01414 -3.12927 D70 0.00218 -0.00008 0.00000 -0.00218 -0.00220 -0.00002 D71 0.00265 -0.00003 0.00000 0.00708 0.00709 0.00974 D72 -3.13859 -0.00006 0.00000 0.00911 0.00912 -3.12947 D73 -3.13988 -0.00002 0.00000 0.00247 0.00246 -3.13743 D74 0.00206 -0.00005 0.00000 0.00449 0.00449 0.00655 D75 -1.31490 -0.00011 0.00000 -0.12685 -0.12828 -1.44318 D76 -0.06270 -0.00005 0.00000 -0.12440 -0.12512 -0.18781 D77 1.57450 -0.00008 0.00000 -0.01156 -0.01142 1.56309 D78 2.82670 -0.00002 0.00000 -0.00911 -0.00825 2.81845 D79 1.31385 0.00001 0.00000 0.12134 0.12289 1.43674 D80 0.06102 0.00010 0.00000 0.12210 0.12353 0.18455 D81 -1.57623 -0.00001 0.00000 0.00911 0.00803 -1.56819 D82 -2.82906 0.00007 0.00000 0.00987 0.00867 -2.82039 D83 -0.00104 -0.00001 0.00000 -0.00124 -0.00123 -0.00227 D84 -3.14033 -0.00006 0.00000 -0.00826 -0.00823 3.13463 D85 3.13650 0.00013 0.00000 0.01532 0.01529 -3.13139 D86 -0.00278 0.00008 0.00000 0.00830 0.00829 0.00551 D87 -1.26024 -0.00011 0.00000 -0.13240 -0.13485 -1.39509 D88 -0.00179 -0.00014 0.00000 -0.12892 -0.13048 -0.13227 D89 1.53291 0.00003 0.00000 0.00664 0.00731 1.54022 D90 2.79136 0.00000 0.00000 0.01012 0.01167 2.80304 D91 1.25120 0.00017 0.00000 0.14853 0.14982 1.40102 D92 -0.01270 0.00010 0.00000 0.14429 0.14492 0.13222 D93 -1.54311 0.00002 0.00000 0.00589 0.00542 -1.53768 D94 -2.80700 -0.00004 0.00000 0.00164 0.00052 -2.80648 D95 0.00291 -0.00006 0.00000 -0.01105 -0.01106 -0.00815 D96 3.11454 0.00002 0.00000 0.00824 0.00830 3.12284 D97 -3.14096 -0.00001 0.00000 -0.00411 -0.00413 3.13809 D98 -0.02933 0.00007 0.00000 0.01518 0.01522 -0.01411 D99 -1.25529 -0.00010 0.00000 -0.12630 -0.12734 -1.38264 D100 0.00653 -0.00013 0.00000 -0.12837 -0.12917 -0.12265 D101 1.55074 0.00000 0.00000 -0.00371 -0.00259 1.54816 D102 2.81256 -0.00004 0.00000 -0.00578 -0.00442 2.80815 D103 1.26342 0.00014 0.00000 0.13429 0.13699 1.40040 D104 0.00317 0.00020 0.00000 0.13910 0.14092 0.14409 D105 -1.54306 0.00011 0.00000 0.01441 0.01378 -1.52928 D106 -2.80331 0.00017 0.00000 0.01922 0.01772 -2.78559 D107 -0.00096 0.00007 0.00000 0.01523 0.01524 0.01428 D108 3.13343 0.00007 0.00000 0.02232 0.02231 -3.12745 D109 -3.11124 -0.00002 0.00000 -0.00511 -0.00506 -3.11630 D110 0.02314 -0.00001 0.00000 0.00197 0.00202 0.02516 D111 2.75953 -0.00009 0.00000 -0.04642 -0.04643 2.71310 D112 -0.41293 -0.00001 0.00000 -0.02647 -0.02646 -0.43939 D113 -1.80687 -0.00004 0.00000 0.00067 0.00220 -1.80467 D114 0.80208 0.00015 0.00000 -0.00025 0.00057 0.80265 D115 0.30148 -0.00002 0.00000 0.00485 0.00587 0.30734 D116 2.91043 0.00017 0.00000 0.00393 0.00424 2.91466 D117 1.81239 -0.00011 0.00000 -0.00192 -0.00392 1.80847 D118 -0.12751 -0.00012 0.00000 -0.00983 -0.00997 -0.13748 D119 -0.77902 -0.00041 0.00000 -0.02058 -0.02124 -0.80027 D120 -0.30637 -0.00004 0.00000 -0.00239 -0.00389 -0.31025 D121 -2.24626 -0.00005 0.00000 -0.01030 -0.00994 -2.25620 D122 -2.89778 -0.00034 0.00000 -0.02105 -0.02120 -2.91899 D123 0.27203 0.00007 0.00000 0.01198 0.01224 0.28427 D124 -1.79398 0.00005 0.00000 0.00568 0.00785 -1.78613 D125 0.99369 0.00029 0.00000 0.02237 0.02321 1.01690 D126 2.19611 0.00001 0.00000 0.00858 0.00809 2.20420 D127 0.13010 -0.00001 0.00000 0.00228 0.00371 0.13380 D128 2.91777 0.00024 0.00000 0.01897 0.01906 2.93683 D129 1.79475 0.00006 0.00000 0.00391 0.00168 1.79642 D130 -0.25045 0.00007 0.00000 0.01482 0.01447 -0.23598 D131 -0.96899 -0.00004 0.00000 0.01056 0.00977 -0.95922 D132 -0.13684 0.00001 0.00000 -0.00072 -0.00217 -0.13901 D133 -2.18204 0.00002 0.00000 0.01019 0.01062 -2.17142 D134 -2.90058 -0.00010 0.00000 0.00594 0.00592 -2.89466 D135 -1.80301 0.00006 0.00000 0.00813 0.01005 -1.79297 D136 0.22869 0.00013 0.00000 0.01683 0.01693 0.24562 D137 0.93744 0.00025 0.00000 0.02706 0.02776 0.96520 D138 0.16134 -0.00008 0.00000 0.00335 0.00468 0.16602 D139 2.19304 -0.00002 0.00000 0.01205 0.01156 2.20460 D140 2.90179 0.00011 0.00000 0.02228 0.02239 2.92418 D141 1.79268 0.00003 0.00000 -0.00232 -0.00456 1.78812 D142 -0.99420 -0.00014 0.00000 -0.01021 -0.01172 -1.00591 D143 -0.14825 0.00008 0.00000 -0.00080 -0.00213 -0.15038 D144 -2.93513 -0.00008 0.00000 -0.00870 -0.00929 -2.94442 D145 3.14009 0.00006 0.00000 -0.00271 -0.00271 3.13738 D146 -0.00116 0.00003 0.00000 -0.00077 -0.00078 -0.00194 D147 -0.43835 0.00004 0.00000 -0.00632 -0.00912 -0.44747 D148 1.45732 0.00005 0.00000 0.00050 -0.00379 1.45352 D149 2.25731 0.00014 0.00000 0.01442 0.01051 2.26782 D150 -2.26657 0.00007 0.00000 -0.01334 -0.01357 -2.28015 D151 -0.37090 0.00008 0.00000 -0.00652 -0.00825 -0.37915 D152 0.42910 0.00017 0.00000 0.00741 0.00606 0.43515 D153 0.29296 -0.00029 0.00000 -0.04229 -0.04323 0.24973 D154 1.78182 -0.00025 0.00000 -0.03314 -0.03206 1.74976 D155 0.44726 0.00006 0.00000 0.00135 0.00475 0.45201 D156 -2.26699 -0.00008 0.00000 -0.00216 0.00117 -2.26581 D157 2.27871 0.00005 0.00000 -0.00350 -0.00221 2.27649 D158 -0.43554 -0.00009 0.00000 -0.00701 -0.00579 -0.44132 D159 -0.28352 0.00011 0.00000 0.02865 0.03005 -0.25347 D160 -1.76739 0.00006 0.00000 0.00903 0.00782 -1.75957 D161 -1.03078 -0.00007 0.00000 0.01235 0.01267 -1.01810 D162 1.66384 0.00005 0.00000 0.00354 0.00269 1.66653 D163 -0.09351 0.00003 0.00000 -0.00128 -0.00135 -0.09486 D164 2.27820 -0.00010 0.00000 -0.01135 -0.01296 2.26524 D165 -2.31982 0.00008 0.00000 0.01214 0.01339 -2.30643 D166 0.05188 -0.00005 0.00000 0.00207 0.00179 0.05367 D167 -0.54017 -0.00002 0.00000 -0.00057 -0.00367 -0.54385 D168 1.48810 -0.00002 0.00000 -0.01201 -0.01655 1.47155 D169 2.29097 0.00004 0.00000 -0.00161 -0.00570 2.28527 D170 -2.37346 -0.00012 0.00000 -0.00404 -0.00463 -2.37809 D171 -0.34518 -0.00013 0.00000 -0.01548 -0.01750 -0.36269 D172 0.45769 -0.00007 0.00000 -0.00508 -0.00666 0.45103 D173 0.26225 -0.00009 0.00000 -0.03246 -0.03357 0.22868 D174 1.74272 -0.00003 0.00000 -0.01487 -0.01356 1.72917 D175 0.54859 0.00001 0.00000 0.00023 0.00326 0.55184 D176 -1.52144 0.00001 0.00000 -0.00463 -0.00005 -1.52149 D177 -2.30752 -0.00011 0.00000 -0.01592 -0.01176 -2.31928 D178 2.38888 -0.00003 0.00000 0.00789 0.00831 2.39719 D179 0.31884 -0.00004 0.00000 0.00303 0.00501 0.32385 D180 -0.46723 -0.00015 0.00000 -0.00827 -0.00671 -0.47394 D181 -0.25744 0.00026 0.00000 0.03241 0.03331 -0.22413 D182 -1.74334 0.00020 0.00000 0.03260 0.03131 -1.71203 D183 -0.54164 0.00000 0.00000 -0.00107 -0.00431 -0.54595 D184 2.31533 0.00015 0.00000 0.00964 0.00608 2.32141 D185 -2.37932 -0.00014 0.00000 -0.00727 -0.00833 -2.38765 D186 0.47764 0.00002 0.00000 0.00343 0.00206 0.47970 D187 0.25107 -0.00008 0.00000 -0.02437 -0.02547 0.22560 D188 1.72258 0.00005 0.00000 -0.00419 -0.00290 1.71968 D189 0.52077 0.00003 0.00000 0.00046 0.00356 0.52434 D190 -1.49388 -0.00002 0.00000 -0.00553 -0.00092 -1.49480 D191 -2.29303 -0.00006 0.00000 -0.01626 -0.01217 -2.30520 D192 2.35607 0.00011 0.00000 0.01410 0.01448 2.37055 D193 0.34141 0.00006 0.00000 0.00811 0.01000 0.35141 D194 -0.45773 0.00001 0.00000 -0.00263 -0.00125 -0.45898 D195 -0.26280 0.00006 0.00000 0.02699 0.02801 -0.23479 D196 -1.74011 0.00009 0.00000 0.02281 0.02169 -1.71841 D197 0.01333 -0.00011 0.00000 -0.01873 -0.01862 -0.00529 D198 2.36988 -0.00008 0.00000 -0.02687 -0.02840 2.34148 D199 -2.35236 0.00004 0.00000 0.01567 0.01747 -2.33488 D200 0.00419 0.00007 0.00000 0.00752 0.00769 0.01188 D201 1.16656 0.00013 0.00000 -0.00222 -0.00210 1.16445 D202 -1.69962 0.00007 0.00000 0.00011 0.00097 -1.69865 Item Value Threshold Converged? Maximum Force 0.001527 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.539172 0.001800 NO RMS Displacement 0.065222 0.001200 NO Predicted change in Energy=-1.850972D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.006832 -0.961009 1.789857 2 6 0 0.297925 0.892219 -3.379287 3 52 0 0.822517 0.659968 7.007986 4 6 0 1.197985 0.543468 -4.408231 5 48 0 3.579921 0.497125 6.211816 6 6 0 2.017159 -0.599470 -4.269036 7 48 0 -0.747449 2.897617 6.093983 8 6 0 1.930472 -1.389401 -3.115665 9 48 0 -0.572243 -1.800787 7.552998 10 6 0 1.022752 -1.044130 -2.082171 11 52 0 3.054772 -0.890347 1.740299 12 6 0 0.212551 0.110654 -2.221640 13 52 0 -1.468758 1.549162 1.371665 14 16 0 0.928594 -2.117126 -0.622675 15 52 0 -1.273920 -3.351322 2.894499 16 6 0 1.247252 1.398360 -5.619960 17 52 0 5.052336 2.603029 4.891518 18 8 0 0.565195 2.418792 -5.816849 19 52 0 5.212656 -1.880550 6.256923 20 8 0 2.160577 0.942326 -6.565461 21 48 0 4.108913 -2.741829 3.667614 22 1 0 -0.314833 1.782510 -3.495123 23 48 0 3.950171 1.782602 2.286352 24 1 0 2.703108 -0.864075 -5.067240 25 1 0 2.553027 -2.272812 -3.005869 26 52 0 -3.612555 2.999083 5.907885 27 52 0 0.300872 5.185317 4.696888 28 1 0 -0.476690 0.392060 -1.430790 29 52 0 0.631665 -4.413383 7.644095 30 52 0 -3.422596 -2.157697 7.526700 31 1 0 2.161148 1.532698 -7.354796 32 48 0 0.313711 3.639302 2.189266 33 48 0 -3.528517 1.510098 3.373697 34 48 0 -3.360071 -2.363539 4.580347 35 48 0 0.615855 -4.542120 4.690296 36 48 0 3.042686 4.529732 4.147895 37 48 0 3.334918 -4.012596 6.758135 38 52 0 2.963207 4.231368 1.160264 39 52 0 3.313890 -5.458885 4.143641 40 48 0 -4.471606 0.306257 6.472476 41 52 0 -5.488430 -0.561667 3.812700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.499022 0.000000 3 Te 5.524652 10.403104 0.000000 4 C 6.488343 1.410837 11.422984 0.000000 5 Cd 5.869143 10.144795 2.874662 10.883987 0.000000 6 C 6.393928 2.443881 11.409846 1.413057 10.653310 7 Cd 5.829531 9.739470 2.882234 10.937241 4.949988 8 C 5.286592 2.817889 10.388252 2.437878 9.658238 9 Cd 5.852721 11.292667 2.880574 12.316665 4.931494 10 C 4.003949 2.440764 9.250675 2.821653 8.815033 11 Te 3.049162 6.081769 5.927476 6.580874 4.711192 12 C 4.157270 1.399385 9.266056 2.437127 9.089100 13 Te 2.941633 5.111192 6.148880 6.444388 7.072694 14 S 2.829588 4.129505 8.120991 4.634843 7.782938 15 Te 2.928166 7.735550 6.116067 8.637683 7.026728 16 C 7.874685 2.485562 12.656644 1.483764 12.093159 17 Te 6.912292 9.692136 5.113345 10.275366 2.888949 18 O 8.342470 2.888523 12.947434 2.429294 12.548712 19 Te 6.921044 11.166888 5.127539 11.650707 2.884649 20 O 8.835873 3.691028 13.642163 2.395687 12.863575 21 Cd 4.850192 8.797087 5.790571 9.191624 4.152544 22 H 5.963336 1.086972 10.623980 2.158150 10.537836 23 Cd 4.829475 6.799349 5.773764 7.343529 4.147144 24 H 7.368791 3.423252 12.315454 2.163530 11.394682 25 H 5.585959 3.904145 10.577011 3.425520 9.679504 26 Te 6.763168 10.294770 5.133376 11.644466 7.621278 27 Te 6.805484 9.146327 5.108039 10.259375 5.918303 28 H 3.526636 2.155650 8.542403 3.419447 8.653125 29 Te 6.825057 12.238290 5.116634 13.044143 5.903958 30 Te 6.790023 11.919934 5.121454 13.080086 7.603437 31 H 9.720305 4.436945 14.451404 3.253998 13.679850 32 Cd 4.627803 6.209307 5.688179 7.341192 6.059894 33 Cd 4.594956 7.786285 5.732563 9.156015 7.720812 34 Cd 4.592381 9.345409 5.703426 10.489095 7.681705 35 Cd 4.648420 9.734027 5.698782 10.439601 6.041085 36 Cd 6.702611 8.799073 5.299466 9.617719 4.561832 37 Cd 6.713577 11.663956 5.311068 12.247936 4.549294 38 Te 6.008105 6.233873 7.178670 6.908310 6.312138 39 Te 6.058697 10.296941 7.200817 10.660197 6.310481 40 Cd 6.602219 10.961251 5.332881 12.271525 8.058006 41 Te 5.869350 9.344537 7.178461 10.654256 9.439905 6 7 8 9 10 6 C 0.000000 7 Cd 11.281172 0.000000 8 C 1.400633 10.505589 0.000000 9 Cd 12.161770 4.922847 10.966001 0.000000 10 C 2.443143 9.247728 1.418195 9.795561 0.000000 11 Te 6.105191 6.910870 5.009340 6.911701 4.331747 12 C 2.820057 8.822604 2.449633 9.990649 1.417534 13 Te 6.970347 4.963759 6.350279 7.087650 4.986157 14 S 4.096853 8.548115 2.783584 8.318306 1.813923 15 Te 8.349858 7.040107 7.087971 4.959649 5.946855 16 C 2.531615 11.976772 3.809186 13.677424 4.304893 17 Te 10.167794 5.930448 9.476313 7.623186 8.841473 18 O 3.689692 11.992507 4.864433 14.065967 5.113610 19 Te 11.074665 7.640700 9.942805 5.928847 9.369920 20 O 2.769706 13.135498 4.170252 14.639804 5.033939 21 Cd 8.482662 7.827827 7.251726 6.155891 6.742892 22 H 3.422128 9.663414 3.904665 11.617541 3.431539 23 Cd 7.237673 6.148898 6.581988 7.812199 5.970275 24 H 1.085205 12.273124 2.163696 13.071946 3.430255 25 H 2.163982 10.974233 1.086298 11.021788 2.169014 26 Te 12.174276 2.872936 11.463350 5.915120 10.083384 27 Te 10.807275 2.878267 10.340140 7.597719 9.234866 28 H 3.906156 7.935574 3.436108 9.248035 2.176067 29 Te 12.585238 7.599706 11.251835 2.878081 10.300732 30 Te 13.082753 5.896211 11.937569 2.872733 10.645730 31 H 3.753503 13.827241 5.153844 15.518565 5.978006 32 Cd 7.910663 4.113754 7.486258 7.690845 6.378279 33 Cd 9.675545 4.130315 8.962114 6.096563 7.550141 34 Cd 10.504196 6.066025 9.389749 4.114041 8.083262 35 Cd 9.888264 7.692765 8.520615 4.137819 7.633335 36 Cd 9.909851 4.562475 9.435701 8.045987 8.600104 37 Cd 11.618280 8.053438 10.312398 4.559584 9.607753 38 Te 7.328663 6.315809 7.137447 9.473824 6.489193 39 Te 9.801457 9.493652 8.436353 6.333042 7.968695 40 Cd 12.581912 4.552774 11.653082 4.562039 10.256389 41 Te 11.029495 6.296650 10.184670 6.300329 8.796464 11 12 13 14 15 11 Te 0.000000 12 C 4.977669 0.000000 13 Te 5.152613 4.219946 0.000000 14 S 3.407238 2.834151 4.813144 0.000000 15 Te 5.111375 6.353720 5.135341 4.329529 0.000000 16 C 7.916990 3.778541 7.502151 6.118255 10.070343 17 Te 5.111176 8.957258 7.484963 8.348140 8.914252 18 O 8.617359 4.286885 7.521167 6.905509 10.609625 19 Te 5.102633 10.042509 8.959351 8.107900 7.452834 20 O 8.552423 4.832729 8.748617 6.796671 10.941757 21 Cd 2.872932 7.615879 7.402324 5.376919 5.472118 22 H 6.775548 2.166793 5.007156 5.000423 8.252475 23 Cd 2.871336 6.089927 5.500539 5.727150 7.349704 24 H 6.816667 3.905177 8.042864 4.947039 9.240803 25 H 4.968810 3.431291 7.067181 2.888362 7.114988 26 Te 8.772098 9.437353 5.222589 9.457581 7.407925 27 Te 7.296512 8.580561 5.235487 9.056349 8.865821 28 H 4.916462 1.086133 3.190115 2.987288 5.775519 29 Te 7.289584 10.861644 8.905453 8.584897 5.226652 30 Te 8.777524 10.648467 7.445989 9.238335 5.243933 31 H 9.454653 5.671730 9.451328 7.756407 11.861762 32 Cd 5.313446 5.649574 2.866069 6.435958 7.203246 33 Cd 7.195126 6.874724 2.872676 6.999542 5.380172 34 Cd 7.168430 8.071697 5.402031 6.747207 2.858291 35 Cd 5.290203 8.341812 7.243109 5.848595 2.866031 36 Cd 5.930761 8.252811 6.078188 8.450352 9.072767 37 Cd 5.916553 10.362757 9.111669 7.991218 6.050318 38 Te 5.155269 5.998639 5.184711 6.900862 8.857652 39 Te 5.168629 9.008600 8.925821 6.290847 5.200978 40 Cd 8.970604 9.877614 6.048156 9.239920 6.033656 41 Te 8.797112 8.328653 5.154806 7.954257 5.136863 16 17 18 19 20 16 C 0.000000 17 Te 11.243712 0.000000 18 O 1.243081 11.611955 0.000000 19 Te 12.943572 4.689618 13.633019 0.000000 20 O 1.391439 11.932417 2.299047 13.479517 0.000000 21 Cd 10.563583 5.563766 11.364197 2.943565 11.049201 22 H 2.665073 9.990771 2.563146 11.792945 4.032437 23 Cd 8.364400 2.945294 8.804809 5.547791 9.069912 24 H 2.746566 10.803543 3.988709 11.643356 2.408753 25 H 4.692123 9.611924 5.819298 9.645042 4.812673 26 Te 12.612345 8.733282 12.460326 10.090442 13.897614 27 Te 11.030595 5.411331 10.874842 8.745617 12.177930 28 H 4.640448 8.685050 4.942740 9.830278 5.798519 29 Te 14.494498 8.737794 15.095696 5.415253 15.262133 30 Te 14.397490 10.071404 14.659367 8.732510 15.471619 31 H 1.965428 12.628411 2.386945 14.361089 0.985691 32 Cd 8.177856 5.552531 8.102516 8.426997 9.345044 33 Cd 10.183630 8.782331 10.101997 9.809058 11.466256 34 Cd 11.807861 9.774059 12.098764 8.748477 12.869940 35 Cd 11.915928 8.412848 12.603847 5.537947 12.615760 36 Cd 10.413456 2.881641 10.482850 7.088618 11.332414 37 Cd 13.669456 7.085216 14.393205 2.884915 14.263539 38 Te 7.545984 4.575828 7.597104 8.269916 8.434977 39 Te 12.108703 8.281061 12.993247 4.568999 12.529585 40 Cd 13.421067 9.923712 13.448408 9.930435 14.641662 41 Te 11.755263 11.058341 11.758304 11.055629 12.979813 21 22 23 24 25 21 Cd 0.000000 22 H 9.557404 0.000000 23 Cd 4.733239 7.184408 0.000000 24 H 9.044331 4.310908 7.914252 0.000000 25 H 6.868489 4.990955 6.812195 2.501262 0.000000 26 Te 9.879168 10.038505 8.472907 13.238767 12.052481 27 Te 8.854390 8.891976 5.541348 11.734738 10.955745 28 H 7.539412 2.494197 5.945406 4.991268 4.331467 29 Te 5.540555 12.781515 8.837879 13.359136 11.031565 30 Te 8.482770 12.110492 9.866352 14.064318 12.110176 31 H 11.981606 4.592381 9.808914 3.357253 5.792118 32 Cd 7.570198 6.012904 4.084189 8.868286 8.182729 33 Cd 8.746177 7.588324 7.562232 10.757289 9.591374 34 Cd 7.534050 9.574780 8.711632 11.492888 9.618921 35 Cd 4.060589 10.385962 7.543124 10.634573 8.254293 36 Cd 7.364993 8.788395 3.440291 10.683032 9.883861 37 Cd 3.430049 12.330176 7.345726 12.253647 9.948567 38 Te 7.498328 6.197990 2.870301 8.050652 7.734938 39 Te 2.870724 11.133559 7.502899 10.311433 7.864189 40 Cd 9.528032 10.900051 9.519956 13.638594 12.076262 41 Te 9.842924 9.255568 9.844416 12.084952 10.681102 26 27 28 29 30 26 Te 0.000000 27 Te 4.643387 0.000000 28 H 8.395616 7.818462 0.000000 29 Te 8.716219 10.046416 10.328324 0.000000 30 Te 5.408237 8.705855 9.768125 4.641006 0.000000 31 H 14.539072 12.729703 6.584306 16.206848 16.317357 32 Cd 5.445510 2.945929 4.926877 9.731494 8.720860 33 Cd 2.940450 5.470127 5.800582 8.404228 5.541785 34 Cd 5.530264 8.390549 7.213944 5.433449 2.954197 35 Cd 8.731078 9.732537 7.937725 2.956646 5.480853 36 Cd 7.052140 2.872059 7.786402 9.900290 9.896358 37 Cd 9.907268 9.902311 10.049271 2.872826 7.049492 38 Te 8.203602 4.528328 5.769466 11.054767 11.051251 39 Te 11.073636 11.076253 8.926160 4.532172 8.229409 40 Cd 2.882367 7.052268 8.855978 7.049189 2.878000 41 Te 4.537361 8.205220 7.315827 8.183573 4.539690 31 32 33 34 35 31 H 0.000000 32 Cd 9.946855 0.000000 33 Cd 12.143861 4.549627 0.000000 34 Cd 13.715398 7.432903 4.060720 0.000000 35 Cd 13.578497 8.560497 7.452423 4.535007 0.000000 36 Cd 11.919363 3.475111 7.273120 9.418041 9.406498 37 Cd 15.208644 9.410303 9.437231 7.230839 3.456828 38 Te 8.968409 2.903311 7.378827 9.755697 9.743987 39 Te 13.506483 9.777405 9.796840 7.369778 2.901496 40 Cd 15.384766 7.235630 3.455587 3.455934 7.250186 41 Te 13.697276 7.344966 2.885515 2.892393 7.340060 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.937009 0.000000 38 Te 3.003544 9.971824 0.000000 39 Te 9.992299 2.987938 10.145172 0.000000 40 Cd 8.927821 8.926137 9.944976 9.963648 0.000000 41 Te 9.940555 9.921490 10.071682 10.078348 2.976850 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.670856 0.047341 2.429314 2 6 0 -5.262041 0.799037 5.361074 3 52 0 1.177241 0.069779 -2.777010 4 6 0 -6.029014 -0.139119 6.083623 5 48 0 -0.308102 -2.388421 -2.898192 6 6 0 -5.500329 -1.421401 6.353763 7 48 0 -0.272203 2.560745 -2.815427 8 6 0 -4.214451 -1.758150 5.912300 9 48 0 3.725505 0.041850 -1.434147 10 6 0 -3.439250 -0.815163 5.190416 11 52 0 -1.961993 -2.557474 1.509914 12 6 0 -3.979632 0.465260 4.911297 13 52 0 -2.031000 2.584958 1.826227 14 16 0 -1.768961 -1.291386 4.667291 15 52 0 2.134504 -0.052771 3.262435 16 6 0 -7.380105 0.263363 6.546348 17 52 0 -3.133491 -2.593013 -3.465068 18 8 0 -7.917127 1.366587 6.346960 19 52 0 0.667353 -4.990367 -2.123876 20 8 0 -8.028152 -0.741102 7.258518 21 48 0 0.066646 -4.424284 0.701593 22 1 0 -5.688571 1.776030 5.148789 23 48 0 -3.772172 -2.007667 -0.650070 24 1 0 -6.094414 -2.135578 6.914731 25 1 0 -3.800215 -2.740105 6.122577 26 52 0 0.683301 5.096650 -1.861511 27 52 0 -3.098948 2.815503 -3.293994 28 1 0 -3.400117 1.190787 4.347861 29 52 0 5.058101 -2.306487 -0.437731 30 52 0 5.082867 2.333774 -0.358393 31 1 0 -8.918215 -0.434897 7.551114 32 48 0 -3.632982 2.071170 -0.494124 33 48 0 0.066032 4.319495 0.906387 34 48 0 3.354773 2.221924 2.035027 35 48 0 3.304737 -2.311871 1.942907 36 48 0 -4.092669 0.121124 -3.333562 37 48 0 3.159640 -4.435112 -0.781144 38 52 0 -5.727922 0.086768 -0.814426 39 52 0 2.505309 -5.098699 2.057743 40 48 0 3.186518 4.488449 -0.568439 41 52 0 2.511649 4.976983 2.289449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0101830 0.0097042 0.0078847 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3899.0630244414 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15879 LenP2D= 42302. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7736 S= 0.5117 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) = -1160.85213598 A.U. after 22 cycles Convg = 0.4807D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7594, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15879 LenP2D= 42302. 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 0.000706995 0.000571195 -0.000619424 2 6 -0.001452943 0.002562547 0.002022067 3 52 -0.000190200 0.000761696 0.002279982 4 6 0.000590973 -0.000767241 -0.000872920 5 48 -0.000546069 -0.000056617 -0.000674973 6 6 0.000987078 -0.002140671 -0.001280123 7 48 0.000771127 -0.001133254 -0.000183925 8 6 0.000411004 -0.000699588 -0.001375839 9 48 0.000604284 0.000630054 -0.000904914 10 6 0.000529914 0.000113147 0.002643702 11 52 -0.000885260 -0.000304965 -0.000555863 12 6 -0.000991626 0.000608420 0.000510518 13 52 0.000066942 -0.000686200 -0.000330481 14 16 -0.000151493 0.000246518 -0.001501977 15 52 -0.000065857 -0.001118870 -0.000823398 16 6 0.001465564 -0.000378354 -0.001436553 17 52 0.000015664 0.000100265 0.000187094 18 8 -0.000715031 0.000619693 0.000315493 19 52 -0.000112092 0.000008448 0.000476835 20 8 -0.000246721 0.001013005 -0.000903261 21 48 0.000198960 0.000161495 -0.000336146 22 1 -0.000114430 -0.000952312 -0.000061395 23 48 0.000252255 0.000223165 0.000076451 24 1 -0.000063788 0.000413908 0.000425767 25 1 -0.000168271 0.000459014 -0.000034760 26 52 -0.000192910 0.000188467 0.000949330 27 52 0.000040104 0.000287483 0.000418838 28 1 -0.000129394 -0.000345693 -0.000543121 29 52 0.000379968 0.000152505 0.000072487 30 52 -0.000317532 0.000253778 0.000171742 31 1 -0.000007673 -0.000991554 0.001538434 32 48 0.000497481 0.000445038 -0.000427100 33 48 -0.000062485 0.000064552 -0.000677061 34 48 -0.000345451 -0.000218245 0.000453083 35 48 -0.000306681 -0.000160014 0.000043221 36 48 -0.000106636 0.000004258 -0.000230015 37 48 0.000105881 0.000001151 0.000933281 38 52 -0.000385321 -0.000454981 0.000608296 39 52 -0.000394046 0.000458527 -0.000455889 40 48 0.000070766 0.000177310 0.000580612 41 52 0.000256946 -0.000117079 -0.000478095 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643702 RMS 0.000752684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002974674 RMS 0.000356303 Search for a local minimum. Step number 47 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 46 47 DE= -1.41D-03 DEPred=-1.85D-03 R= 7.62D-01 SS= 1.41D+00 RLast= 1.14D+00 DXNew= 3.2039D+00 3.4166D+00 Trust test= 7.62D-01 RLast= 1.14D+00 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 0 -1 ITU= 0 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00036 0.00197 0.00310 0.00423 0.00795 Eigenvalues --- 0.00866 0.00959 0.01103 0.01310 0.01347 Eigenvalues --- 0.01383 0.01399 0.01548 0.01592 0.01710 Eigenvalues --- 0.01733 0.01848 0.01927 0.02243 0.02279 Eigenvalues --- 0.02442 0.02471 0.02617 0.02632 0.02721 Eigenvalues --- 0.02807 0.02881 0.02907 0.03080 0.03451 Eigenvalues --- 0.03642 0.03744 0.03814 0.04405 0.04790 Eigenvalues --- 0.05249 0.05520 0.05625 0.05690 0.06103 Eigenvalues --- 0.06262 0.06333 0.06453 0.06560 0.06635 Eigenvalues --- 0.06688 0.06724 0.06779 0.06847 0.06899 Eigenvalues --- 0.07029 0.07213 0.07261 0.07345 0.07479 Eigenvalues --- 0.07583 0.07662 0.07691 0.07777 0.07812 Eigenvalues --- 0.07873 0.08072 0.08203 0.08271 0.08295 Eigenvalues --- 0.08529 0.08539 0.08647 0.08821 0.09183 Eigenvalues --- 0.09658 0.09765 0.09939 0.10112 0.10492 Eigenvalues --- 0.10857 0.11420 0.12108 0.12341 0.12927 Eigenvalues --- 0.13179 0.14523 0.14723 0.15178 0.15197 Eigenvalues --- 0.15788 0.15873 0.16025 0.16099 0.16242 Eigenvalues --- 0.16936 0.17481 0.20953 0.21920 0.22505 Eigenvalues --- 0.23352 0.24395 0.25061 0.25417 0.25454 Eigenvalues --- 0.25772 0.27633 0.27881 0.28564 0.28783 Eigenvalues --- 0.29228 0.33317 0.36709 0.37107 0.37212 Eigenvalues --- 0.37250 0.37677 0.43514 0.45342 0.55841 Eigenvalues --- 0.64666 0.85945 RFO step: Lambda=-1.28833058D-03 EMin= 3.64837901D-04 Quartic linear search produced a step of 0.68362. Iteration 1 RMS(Cart)= 0.03667921 RMS(Int)= 0.02247875 Iteration 2 RMS(Cart)= 0.01643719 RMS(Int)= 0.00823692 Iteration 3 RMS(Cart)= 0.00788748 RMS(Int)= 0.00619115 Iteration 4 RMS(Cart)= 0.00005372 RMS(Int)= 0.00619105 Iteration 5 RMS(Cart)= 0.00000072 RMS(Int)= 0.00619105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.44008 0.00136 0.37709 0.22457 0.61034 11.05042 R2 5.76208 -0.00052 0.00256 -0.00274 -0.00375 5.75833 R3 5.55888 -0.00015 0.00407 -0.01034 -0.00865 5.55023 R4 5.34715 0.00055 0.05059 0.05016 0.10075 5.44789 R5 5.53343 0.00078 -0.05080 0.03757 -0.01631 5.51712 R6 2.66610 0.00297 -0.00457 0.00476 0.00019 2.66629 R7 2.64445 0.00025 0.00005 0.00254 0.00258 2.64704 R8 2.05408 -0.00071 0.00175 -0.00121 0.00054 2.05462 R9 5.43232 -0.00030 0.01404 0.00467 0.03238 5.46470 R10 5.44663 -0.00095 0.02533 -0.00605 0.03438 5.48102 R11 5.44350 -0.00062 0.01832 -0.00341 0.02873 5.47223 R12 2.67029 0.00101 -0.00144 -0.00080 -0.00224 2.66805 R13 2.80391 0.00057 -0.00206 -0.00057 -0.00263 2.80128 R14 5.45932 -0.00006 0.00476 0.00315 0.01093 5.47025 R15 5.45120 -0.00004 0.00611 0.00554 0.01457 5.46577 R16 2.64681 -0.00036 0.00097 -0.00104 -0.00007 2.64674 R17 2.05074 -0.00045 0.00119 -0.00076 0.00042 2.05116 R18 5.42906 0.00014 -0.00018 0.00538 0.00891 5.43798 R19 5.43914 0.00008 -0.00043 0.00934 0.01223 5.45137 R20 2.68000 0.00172 -0.00345 0.00421 0.00076 2.68076 R21 2.05281 -0.00047 0.00090 -0.00037 0.00053 2.05334 R22 5.43878 0.00006 0.00485 0.00247 0.01017 5.44895 R23 5.42868 0.00033 -0.00135 0.00964 0.01133 5.44001 R24 2.67875 0.00096 -0.00209 0.00251 0.00042 2.67917 R25 3.42782 -0.00104 0.00572 -0.00451 0.00121 3.42903 R26 5.42906 -0.00011 -0.00108 0.00167 -0.00230 5.42675 R27 5.42604 0.00020 -0.00721 0.00143 -0.00836 5.41768 R28 2.05249 -0.00040 0.00046 -0.00024 0.00022 2.05272 R29 5.41609 0.00037 -0.00892 0.01017 -0.00206 5.41403 R30 5.42857 0.00014 -0.00452 0.00624 -0.00204 5.42653 R31 5.40139 0.00048 -0.00632 0.00461 -0.00504 5.39635 R32 5.41601 -0.00011 0.00611 -0.00328 0.00050 5.41651 R33 2.34908 0.00085 -0.00103 0.00013 -0.00091 2.34818 R34 2.62944 -0.00061 0.00235 -0.00041 0.00194 2.63138 R35 5.56580 -0.00005 -0.00195 0.00229 -0.00170 5.56410 R36 5.44551 0.00005 -0.00348 -0.00009 -0.00859 5.43692 R37 5.56253 0.00064 -0.01615 0.00190 -0.01633 5.54620 R38 5.45170 -0.00016 0.00157 0.00108 -0.00256 5.44914 R39 1.86269 -0.00183 0.00301 -0.00162 0.00139 1.86408 R40 5.42488 -0.00016 0.00711 -0.00486 0.00215 5.42703 R41 7.71800 -0.00006 -0.05767 0.05919 -0.00332 7.71468 R42 5.42408 -0.00035 -0.00165 -0.00307 -0.00320 5.42088 R43 5.55664 0.00110 -0.02995 0.01702 -0.01566 5.54099 R44 5.44688 -0.00034 0.00631 -0.00434 -0.00327 5.44361 R45 5.56700 0.00026 -0.01733 -0.00574 -0.02500 5.54199 R46 5.42741 -0.00005 0.00286 0.00335 0.00120 5.42860 R47 5.58725 0.00044 -0.01822 0.00802 -0.01170 5.57555 R48 5.42885 -0.00031 0.00772 -0.00308 -0.00059 5.42826 R49 5.58262 0.00048 -0.01754 0.00330 -0.01700 5.56563 R50 5.43863 -0.00035 0.00908 -0.00509 -0.00134 5.43729 R51 5.48646 -0.00054 0.00582 0.00271 0.01005 5.49652 R52 7.67365 0.00043 -0.04738 0.02705 -0.02519 7.64846 R53 5.45283 -0.00014 0.00160 -0.00531 -0.00232 5.45051 R54 5.46583 -0.00018 0.00043 -0.00214 -0.00020 5.46563 R55 5.48303 -0.00026 -0.00054 0.00034 0.00003 5.48306 A1 1.43131 -0.00001 0.00590 0.00514 0.01132 1.44263 A2 1.52875 -0.00007 0.00618 0.01609 0.02199 1.55074 A3 2.64056 0.00004 0.00723 -0.00092 0.00532 2.64588 A4 1.51855 0.00007 0.01374 -0.00357 0.01046 1.52901 A5 2.07069 -0.00016 -0.00863 0.01899 0.01005 2.08075 A6 1.23447 0.00008 -0.00927 0.00197 -0.00733 1.22714 A7 2.05134 0.00014 0.00831 -0.01475 -0.00787 2.04347 A8 1.97235 0.00006 -0.03405 0.00884 -0.02510 1.94725 A9 2.13035 0.00002 0.00778 0.00047 0.00845 2.13880 A10 1.70177 -0.00010 0.01737 -0.02790 -0.01164 1.69012 A11 2.09924 -0.00038 0.00117 -0.00058 0.00057 2.09981 A12 2.07645 0.00035 -0.00042 0.00105 0.00060 2.07705 A13 2.10739 0.00003 -0.00082 -0.00030 -0.00115 2.10625 A14 1.43377 -0.00011 -0.07726 -0.05020 -0.12830 1.30548 A15 1.41805 -0.00002 -0.08597 -0.04661 -0.13204 1.28601 A16 1.42687 -0.00009 -0.08709 -0.03690 -0.12431 1.30256 A17 2.06990 -0.00010 -0.01675 -0.02814 -0.08639 1.98351 A18 2.05834 0.00001 -0.02485 -0.01979 -0.08542 1.97291 A19 2.04819 -0.00002 -0.02958 -0.01685 -0.08670 1.96149 A20 2.09201 0.00057 -0.00259 0.00151 -0.00108 2.09093 A21 2.06503 -0.00004 0.00121 -0.00019 0.00101 2.06605 A22 2.12612 -0.00052 0.00137 -0.00129 0.00008 2.12620 A23 2.18238 0.00011 0.00577 0.01344 0.01854 2.20092 A24 2.19602 -0.00002 0.01774 0.00339 0.02184 2.21786 A25 1.89601 -0.00007 -0.00895 -0.00852 -0.03167 1.86434 A26 2.09602 -0.00071 0.00266 -0.00146 0.00117 2.09719 A27 2.08426 0.00023 0.00036 -0.00098 -0.00065 2.08361 A28 2.10283 0.00049 -0.00306 0.00262 -0.00047 2.10236 A29 2.20332 0.00007 0.02180 0.00886 0.03062 2.23394 A30 2.18047 0.00016 0.00936 0.01216 0.01833 2.19879 A31 1.87938 -0.00018 -0.00512 -0.01114 -0.03022 1.84916 A32 2.09717 0.00051 -0.00157 0.00267 0.00109 2.09825 A33 2.10181 -0.00030 -0.00006 -0.00045 -0.00052 2.10129 A34 2.08420 -0.00021 0.00163 -0.00222 -0.00060 2.08360 A35 2.18818 0.00004 0.01120 0.01101 0.02334 2.21153 A36 2.19546 0.00005 0.01743 0.00658 0.02323 2.21869 A37 1.87817 -0.00003 -0.00636 -0.00661 -0.02740 1.85077 A38 2.08571 0.00038 -0.00041 -0.00142 -0.00187 2.08384 A39 2.06640 -0.00092 0.00394 -0.00331 0.00059 2.06698 A40 2.13103 0.00054 -0.00328 0.00459 0.00127 2.13230 A41 1.91871 0.00003 -0.00701 0.01099 0.00375 1.92246 A42 1.90731 0.00020 -0.00303 -0.01372 -0.01703 1.89028 A43 1.93685 -0.00040 0.01669 0.00634 0.02221 1.95906 A44 2.09613 -0.00035 0.00069 -0.00056 0.00012 2.09625 A45 2.09020 0.00012 -0.00010 -0.00029 -0.00040 2.08980 A46 2.09685 0.00023 -0.00057 0.00085 0.00028 2.09713 A47 1.84396 0.00011 -0.00163 -0.00643 -0.00853 1.83543 A48 1.82244 0.00003 -0.00944 -0.00935 -0.01936 1.80307 A49 1.83075 -0.00020 0.02091 -0.01123 0.00801 1.83876 A50 2.05018 0.00143 0.00312 0.01243 0.01554 2.06573 A51 1.83344 -0.00010 -0.00586 0.00272 -0.00403 1.82941 A52 1.86204 -0.00011 -0.00808 0.00701 -0.00123 1.86081 A53 1.82892 -0.00028 0.01882 -0.00279 0.01519 1.84412 A54 2.19456 -0.00061 0.00263 -0.00155 0.00108 2.19564 A55 1.96914 -0.00001 -0.00063 0.00023 -0.00040 1.96874 A56 2.11948 0.00061 -0.00200 0.00132 -0.00068 2.11879 A57 1.58126 -0.00003 0.00871 0.00706 0.01906 1.60031 A58 1.82335 -0.00004 0.00563 -0.00033 0.00180 1.82515 A59 1.26297 0.00002 0.00028 0.00457 0.00539 1.26836 A60 1.58598 -0.00017 0.01504 0.00039 0.02040 1.60638 A61 1.81673 -0.00001 -0.00014 0.00118 -0.00139 1.81534 A62 1.25826 0.00031 -0.00426 0.00883 0.00388 1.26214 A63 1.92648 -0.00018 -0.00160 0.00238 0.00078 1.92726 A64 2.14020 0.00030 -0.01670 -0.00357 -0.02439 2.11581 A65 2.23901 -0.00048 0.01090 -0.00673 0.00740 2.24642 A66 1.80793 0.00010 0.00502 0.00459 0.01002 1.81794 A67 2.14625 0.00022 -0.01243 -0.01321 -0.02768 2.11857 A68 1.71229 -0.00011 0.00466 0.00574 0.01038 1.72267 A69 2.22983 0.00002 0.01317 0.00226 0.01618 2.24602 A70 1.80039 -0.00003 0.00445 -0.00787 -0.00548 1.79491 A71 1.81115 -0.00032 0.00363 0.00402 0.00788 1.81903 A72 1.58024 -0.00006 0.01424 0.00671 0.02507 1.60531 A73 1.82507 0.00001 0.00494 -0.00234 -0.00055 1.82452 A74 1.27056 0.00016 -0.00042 0.00664 0.00650 1.27705 A75 1.56844 0.00002 0.00163 0.00438 0.00957 1.57801 A76 1.83284 -0.00004 0.00405 0.00138 0.00182 1.83466 A77 1.28006 -0.00007 0.00313 0.00524 0.00840 1.28845 A78 1.57646 -0.00007 0.01796 0.00029 0.02296 1.59942 A79 1.83093 -0.00004 0.00763 -0.00172 0.00336 1.83429 A80 1.26926 0.00035 -0.00531 0.01003 0.00358 1.27283 A81 1.56758 0.00001 0.00782 0.00416 0.01553 1.58312 A82 1.83241 -0.00005 0.00916 -0.00200 0.00364 1.83605 A83 1.26824 0.00026 -0.00385 0.00567 0.00211 1.27035 A84 1.80184 -0.00009 0.00309 -0.01026 -0.00732 1.79452 A85 2.24316 0.00009 -0.01064 0.01192 -0.00057 2.24258 A86 2.23339 0.00011 0.00976 -0.02193 -0.01187 2.22152 A87 1.79489 -0.00001 0.00495 -0.00630 -0.00262 1.79227 A88 1.77077 -0.00025 0.00308 0.00536 0.00932 1.78009 A89 2.23222 0.00006 -0.02400 -0.00129 -0.02742 2.20479 A90 1.76228 0.00003 0.00329 0.00912 0.01246 1.77475 A91 2.21781 -0.00061 0.01493 0.00221 0.01772 2.23554 A92 1.80096 -0.00014 0.00203 -0.00631 -0.00620 1.79476 A93 1.78548 0.00055 0.00727 -0.00063 0.00750 1.79299 A94 2.24948 0.00011 -0.00937 -0.00204 -0.01360 2.23588 A95 1.75654 -0.00002 0.00230 -0.00989 -0.00738 1.74916 A96 2.20908 -0.00071 0.00606 -0.00735 -0.00061 2.20846 A97 1.80186 -0.00014 0.00571 -0.00168 0.00244 1.80431 A98 1.77799 0.00060 0.00607 0.00311 0.00994 1.78793 A99 2.22864 0.00032 -0.02394 0.00120 -0.02672 2.20192 A100 2.24767 -0.00054 0.01655 -0.00428 0.01502 2.26269 A101 1.76910 0.00016 0.00815 -0.00030 0.00882 1.77792 A102 2.44817 -0.00014 -0.00549 -0.01165 -0.02452 2.42365 A103 2.44830 0.00003 -0.01012 -0.00447 -0.02351 2.42479 A104 1.56051 0.00044 -0.01416 0.00790 -0.01026 1.55025 A105 2.43867 -0.00004 -0.01646 -0.00147 -0.02540 2.41327 D1 0.00111 -0.00006 -0.00857 0.01417 0.00545 0.00657 D2 2.10719 -0.00012 -0.00136 0.00965 0.00842 2.11561 D3 -2.09075 -0.00011 -0.00616 0.01344 0.00836 -2.08240 D4 -2.08220 0.00010 0.00224 -0.00153 0.00030 -2.08190 D5 0.02388 0.00003 0.00945 -0.00605 0.00327 0.02715 D6 2.10912 0.00004 0.00465 -0.00226 0.00321 2.11232 D7 0.31812 0.00015 -0.06581 0.06456 -0.00218 0.31595 D8 2.42420 0.00008 -0.05860 0.06004 0.00079 2.42499 D9 -1.77374 0.00009 -0.06340 0.06383 0.00073 -1.77302 D10 2.06662 0.00007 -0.00366 -0.00088 -0.00582 2.06080 D11 -2.11048 0.00001 0.00355 -0.00540 -0.00285 -2.11334 D12 -0.02525 0.00002 -0.00125 -0.00161 -0.00291 -0.02816 D13 1.06468 -0.00013 0.01394 -0.00905 0.00466 1.06934 D14 -1.06500 0.00022 -0.00035 -0.01508 -0.01420 -1.07920 D15 2.51010 -0.00018 0.02646 0.00852 0.03464 2.54474 D16 0.38043 0.00017 0.01217 0.00249 0.01578 0.39620 D17 -1.91763 -0.00005 -0.01578 0.01579 -0.00020 -1.91783 D18 2.23589 0.00030 -0.03007 0.00976 -0.01906 2.21683 D19 -0.37307 -0.00018 -0.00315 -0.01087 -0.01495 -0.38802 D20 -2.50274 0.00017 -0.01744 -0.01690 -0.03381 -2.53655 D21 0.94452 -0.00014 -0.00053 -0.00823 -0.00987 0.93465 D22 -0.98133 0.00003 -0.01933 0.01029 -0.00811 -0.98944 D23 -0.44372 -0.00012 -0.01221 -0.02047 -0.03406 -0.47778 D24 -2.36957 0.00005 -0.03101 -0.00194 -0.03230 -2.40187 D25 -1.83698 -0.00018 0.01886 -0.03337 -0.01634 -1.85332 D26 2.52035 -0.00001 0.00006 -0.01484 -0.01458 2.50577 D27 2.42718 -0.00010 0.01871 -0.00233 0.01587 2.44304 D28 0.50133 0.00007 -0.00009 0.01619 0.01763 0.51895 D29 -1.99186 -0.00004 0.06911 -0.06237 0.00702 -1.98484 D30 -1.65871 0.00016 0.01043 -0.00921 0.00037 -1.65834 D31 0.32711 0.00000 0.00348 0.01064 0.01441 0.34152 D32 2.58928 -0.00002 0.00690 -0.00259 0.00459 2.59387 D33 0.98003 -0.00016 0.00407 0.00328 0.00623 0.98625 D34 -0.95534 0.00024 -0.01126 0.00243 -0.00856 -0.96390 D35 2.36550 -0.00015 0.01676 0.00942 0.02573 2.39123 D36 0.43013 0.00025 0.00144 0.00858 0.01094 0.44107 D37 -0.50825 -0.00013 -0.01091 -0.01347 -0.02577 -0.53402 D38 -2.44362 0.00028 -0.02624 -0.01432 -0.04056 -2.48418 D39 -2.65863 -0.00012 0.01471 -0.00202 0.01193 -2.64670 D40 1.68919 0.00028 -0.00062 -0.00286 -0.00286 1.68633 D41 -0.00051 0.00007 -0.00359 -0.00047 -0.00406 -0.00457 D42 3.13562 0.00014 -0.00669 0.00456 -0.00213 3.13349 D43 3.12607 0.00044 -0.01409 0.01179 -0.00230 3.12377 D44 -0.02099 0.00051 -0.01719 0.01682 -0.00037 -0.02135 D45 -0.00998 0.00022 -0.00488 0.01045 0.00559 -0.00439 D46 3.13175 0.00038 -0.00969 0.01551 0.00584 3.13759 D47 -3.13629 -0.00016 0.00581 -0.00203 0.00378 -3.13251 D48 0.00544 -0.00001 0.00100 0.00302 0.00403 0.00947 D49 1.49168 0.00012 0.05201 0.02472 0.08066 1.57233 D50 -1.49158 -0.00017 -0.03736 -0.04903 -0.09177 -1.58336 D51 0.17367 0.00018 0.19402 0.10150 0.27992 0.45359 D52 -2.80960 -0.00010 0.10465 0.02775 0.10749 -2.70210 D53 2.82321 -0.00006 -0.08902 -0.04195 -0.10693 2.71627 D54 -0.16006 -0.00034 -0.17839 -0.11570 -0.27936 -0.43942 D55 1.43475 0.00015 0.04590 0.03123 0.08364 1.51839 D56 -1.46650 -0.00008 -0.06525 -0.02590 -0.09435 -1.56085 D57 2.76182 0.00004 -0.09111 -0.04751 -0.11320 2.64862 D58 -0.13943 -0.00019 -0.20226 -0.10464 -0.29118 -0.43062 D59 0.10944 0.00027 0.19009 0.09591 0.27076 0.38020 D60 -2.79181 0.00004 0.07894 0.03878 0.09277 -2.69904 D61 1.45697 0.00015 0.04534 0.03299 0.08199 1.53896 D62 -1.43621 -0.00016 -0.05052 -0.02908 -0.08502 -1.52123 D63 0.12141 0.00033 0.18067 0.10741 0.27186 0.39327 D64 -2.77178 0.00002 0.08480 0.04534 0.10485 -2.66693 D65 2.77708 0.00007 -0.09827 -0.03743 -0.10997 2.66712 D66 -0.11611 -0.00024 -0.19414 -0.09950 -0.27698 -0.39308 D67 0.00666 -0.00018 0.00645 -0.00908 -0.00263 0.00403 D68 3.13591 0.00013 -0.00471 0.00709 0.00237 3.13828 D69 -3.12927 -0.00026 0.00966 -0.01430 -0.00463 -3.13390 D70 -0.00002 0.00005 -0.00150 0.00187 0.00037 0.00035 D71 0.00974 -0.00006 0.00485 -0.00775 -0.00290 0.00684 D72 -3.12947 -0.00017 0.00624 -0.00773 -0.00149 -3.13096 D73 -3.13743 0.00002 0.00168 -0.00261 -0.00093 -3.13836 D74 0.00655 -0.00009 0.00307 -0.00259 0.00048 0.00703 D75 -1.44318 -0.00015 -0.08770 -0.05805 -0.14994 -1.59312 D76 -0.18781 -0.00013 -0.08553 -0.05140 -0.13942 -0.32723 D77 1.56309 0.00009 -0.00780 0.00557 -0.00286 1.56022 D78 2.81845 0.00011 -0.00564 0.01222 0.00766 2.82611 D79 1.43674 0.00034 0.08401 0.06800 0.15580 1.59254 D80 0.18455 0.00006 0.08445 0.05886 0.14652 0.33106 D81 -1.56819 0.00009 0.00549 0.00279 0.00724 -1.56095 D82 -2.82039 -0.00019 0.00593 -0.00635 -0.00204 -2.82243 D83 -0.00227 0.00001 -0.00084 0.00856 0.00773 0.00546 D84 3.13463 0.00015 -0.00563 0.00899 0.00339 3.13802 D85 -3.13139 -0.00030 0.01045 -0.00776 0.00268 -3.12871 D86 0.00551 -0.00016 0.00567 -0.00733 -0.00166 0.00385 D87 -1.39509 -0.00024 -0.09218 -0.05254 -0.14967 -1.54476 D88 -0.13227 -0.00009 -0.08920 -0.04368 -0.13627 -0.26855 D89 1.54022 -0.00001 0.00500 -0.00124 0.00415 1.54437 D90 2.80304 0.00015 0.00798 0.00762 0.01755 2.82058 D91 1.40102 0.00009 0.10242 0.06345 0.16949 1.57051 D92 0.13222 0.00015 0.09907 0.05689 0.15823 0.29045 D93 -1.53768 -0.00012 0.00371 0.01342 0.01769 -1.51999 D94 -2.80648 -0.00006 0.00035 0.00686 0.00643 -2.80005 D95 -0.00815 0.00027 -0.00756 0.00140 -0.00616 -0.01431 D96 3.12284 -0.00023 0.00567 -0.01306 -0.00735 3.11548 D97 3.13809 0.00013 -0.00282 0.00097 -0.00187 3.13622 D98 -0.01411 -0.00037 0.01041 -0.01349 -0.00305 -0.01716 D99 -1.38264 -0.00040 -0.08705 -0.05592 -0.14596 -1.52860 D100 -0.12265 -0.00005 -0.08831 -0.04529 -0.13615 -0.25880 D101 1.54816 -0.00013 -0.00177 -0.00209 -0.00267 1.54548 D102 2.80815 0.00022 -0.00302 0.00854 0.00714 2.81529 D103 1.40040 0.00031 0.09365 0.05747 0.15635 1.55676 D104 0.14409 0.00003 0.09634 0.05023 0.15008 0.29416 D105 -1.52928 0.00004 0.00942 0.00269 0.01231 -1.51696 D106 -2.78559 -0.00024 0.01211 -0.00455 0.00604 -2.77956 D107 0.01428 -0.00039 0.01042 -0.01093 -0.00052 0.01376 D108 -3.12745 -0.00054 0.01525 -0.01601 -0.00077 -3.12822 D109 -3.11630 0.00014 -0.00346 0.00414 0.00072 -3.11557 D110 0.02516 -0.00001 0.00138 -0.00094 0.00047 0.02563 D111 2.71310 0.00009 -0.03174 -0.00663 -0.03837 2.67473 D112 -0.43939 -0.00043 -0.01809 -0.02153 -0.03961 -0.47900 D113 -1.80467 0.00016 0.00150 0.01832 0.02256 -1.78212 D114 0.80265 0.00000 0.00039 0.00475 0.00682 0.80946 D115 0.30734 0.00017 0.00401 0.01256 0.01829 0.32564 D116 2.91466 0.00000 0.00290 -0.00101 0.00256 2.91722 D117 1.80847 -0.00016 -0.00268 0.00167 -0.00492 1.80354 D118 -0.13748 -0.00013 -0.00682 0.01266 0.00545 -0.13203 D119 -0.80027 0.00014 -0.01452 0.01892 0.00315 -0.79712 D120 -0.31025 -0.00007 -0.00266 -0.00706 -0.01242 -0.32268 D121 -2.25620 -0.00004 -0.00679 0.00394 -0.00204 -2.25825 D122 -2.91899 0.00023 -0.01450 0.01019 -0.00435 -2.92334 D123 0.28427 0.00006 0.00837 0.01690 0.02591 0.31018 D124 -1.78613 0.00011 0.00537 0.02835 0.03763 -1.74849 D125 1.01690 -0.00016 0.01587 0.00777 0.02520 1.04210 D126 2.20420 0.00005 0.00553 -0.00036 0.00432 2.20853 D127 0.13380 0.00010 0.00253 0.01108 0.01605 0.14985 D128 2.93683 -0.00017 0.01303 -0.00950 0.00362 2.94045 D129 1.79642 -0.00012 0.00115 -0.01358 -0.01656 1.77986 D130 -0.23598 0.00001 0.00989 -0.01275 -0.00341 -0.23939 D131 -0.95922 -0.00024 0.00668 -0.01460 -0.00948 -0.96870 D132 -0.13901 -0.00018 -0.00149 0.00131 -0.00274 -0.14176 D133 -2.17142 -0.00005 0.00726 0.00213 0.01041 -2.16101 D134 -2.89466 -0.00030 0.00405 0.00028 0.00434 -2.89032 D135 -1.79297 0.00024 0.00687 0.01368 0.02408 -1.76888 D136 0.24562 0.00009 0.01157 0.00016 0.01212 0.25773 D137 0.96520 0.00035 0.01898 -0.01079 0.00955 0.97474 D138 0.16602 -0.00004 0.00320 0.02141 0.02717 0.19318 D139 2.20460 -0.00019 0.00790 0.00789 0.01520 2.21980 D140 2.92418 0.00008 0.01531 -0.00306 0.01263 2.93681 D141 1.78812 -0.00029 -0.00311 -0.01327 -0.02011 1.76802 D142 -1.00591 -0.00005 -0.00801 0.00195 -0.00881 -1.01473 D143 -0.15038 -0.00001 -0.00145 -0.01792 -0.02156 -0.17194 D144 -2.94442 0.00023 -0.00635 -0.00270 -0.01027 -2.95468 D145 3.13738 0.00013 -0.00185 0.00053 -0.00132 3.13607 D146 -0.00194 0.00002 -0.00053 0.00056 0.00002 -0.00192 D147 -0.44747 0.00001 -0.00623 -0.00323 -0.01492 -0.46240 D148 1.45352 -0.00005 -0.00259 -0.00810 -0.01852 1.43500 D149 2.26782 -0.00017 0.00719 -0.01617 -0.01619 2.25164 D150 -2.28015 0.00005 -0.00928 -0.00024 -0.01037 -2.29051 D151 -0.37915 -0.00001 -0.00564 -0.00512 -0.01396 -0.39311 D152 0.43515 -0.00014 0.00414 -0.01318 -0.01163 0.42352 D153 0.24973 0.00008 -0.02955 -0.00599 -0.03803 0.21170 D154 1.74976 0.00007 -0.02192 0.00307 -0.01646 1.73330 D155 0.45201 -0.00016 0.00324 -0.00381 0.00603 0.45803 D156 -2.26581 0.00015 0.00080 0.00943 0.01642 -2.24940 D157 2.27649 -0.00014 -0.00151 -0.00329 -0.00228 2.27421 D158 -0.44132 0.00017 -0.00395 0.00995 0.00811 -0.43322 D159 -0.25347 0.00032 0.02054 0.01770 0.04158 -0.21190 D160 -1.75957 0.00042 0.00535 0.01527 0.01796 -1.74161 D161 -1.01810 -0.00030 0.00866 0.00321 0.01256 -1.00555 D162 1.66653 -0.00036 0.00184 -0.00973 -0.00958 1.65695 D163 -0.09486 0.00005 -0.00093 -0.01968 -0.02096 -0.11582 D164 2.26524 0.00010 -0.00886 -0.01504 -0.02713 2.23811 D165 -2.30643 -0.00013 0.00916 -0.00485 0.00689 -2.29954 D166 0.05367 -0.00008 0.00122 -0.00020 0.00073 0.05440 D167 -0.54385 0.00007 -0.00251 -0.01137 -0.01937 -0.56322 D168 1.47155 0.00002 -0.01131 -0.00541 -0.02466 1.44689 D169 2.28527 -0.00002 -0.00390 -0.00997 -0.02108 2.26419 D170 -2.37809 0.00006 -0.00317 -0.00629 -0.01062 -2.38871 D171 -0.36269 0.00001 -0.01197 -0.00033 -0.01591 -0.37860 D172 0.45103 -0.00003 -0.00455 -0.00489 -0.01233 0.43870 D173 0.22868 -0.00021 -0.02295 -0.01582 -0.04150 0.18718 D174 1.72917 -0.00023 -0.00927 -0.00590 -0.01240 1.71677 D175 0.55184 0.00007 0.00223 -0.00768 -0.00003 0.55181 D176 -1.52149 0.00015 -0.00003 0.00546 0.01367 -1.50782 D177 -2.31928 0.00024 -0.00804 0.01357 0.01295 -2.30633 D178 2.39719 0.00003 0.00568 -0.00806 -0.00173 2.39546 D179 0.32385 0.00011 0.00342 0.00509 0.01198 0.33583 D180 -0.47394 0.00020 -0.00458 0.01319 0.01126 -0.46268 D181 -0.22413 -0.00009 0.02277 0.00270 0.02807 -0.19606 D182 -1.71203 -0.00010 0.02140 -0.00315 0.01583 -1.69620 D183 -0.54595 0.00001 -0.00295 0.00554 -0.00365 -0.54959 D184 2.32141 -0.00031 0.00416 -0.00723 -0.00939 2.31202 D185 -2.38765 0.00006 -0.00569 0.00825 0.00032 -2.38733 D186 0.47970 -0.00026 0.00141 -0.00452 -0.00542 0.47428 D187 0.22560 -0.00033 -0.01741 -0.02403 -0.04440 0.18120 D188 1.71968 -0.00030 -0.00198 -0.02022 -0.01954 1.70014 D189 0.52434 0.00002 0.00244 -0.01216 -0.00411 0.52022 D190 -1.49480 0.00012 -0.00063 0.00508 0.01265 -1.48215 D191 -2.30520 0.00014 -0.00832 0.00938 0.00837 -2.29683 D192 2.37055 -0.00005 0.00990 -0.01613 -0.00546 2.36509 D193 0.35141 0.00005 0.00684 0.00111 0.01130 0.36272 D194 -0.45898 0.00007 -0.00085 0.00541 0.00702 -0.45196 D195 -0.23479 0.00024 0.01915 0.01266 0.03457 -0.20022 D196 -1.71841 0.00014 0.01483 0.00579 0.01826 -1.70016 D197 -0.00529 -0.00010 -0.01273 0.00764 -0.00505 -0.01034 D198 2.34148 -0.00005 -0.01942 -0.00059 -0.02305 2.31842 D199 -2.33488 -0.00012 0.01195 0.00757 0.02288 -2.31201 D200 0.01188 -0.00007 0.00526 -0.00066 0.00488 0.01676 D201 1.16445 0.00034 -0.00144 -0.00585 -0.00739 1.15706 D202 -1.69865 0.00047 0.00067 0.00588 0.00807 -1.69058 Item Value Threshold Converged? Maximum Force 0.002975 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.682278 0.001800 NO RMS Displacement 0.046780 0.001200 NO Predicted change in Energy=-8.181582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.005839 -0.927416 1.840956 2 6 0 0.279986 0.882756 -3.431048 3 52 0 0.882389 0.759654 7.369032 4 6 0 1.203020 0.538055 -4.440968 5 48 0 3.524511 0.486397 6.225789 6 6 0 2.037558 -0.588471 -4.274051 7 48 0 -0.712568 2.840333 6.128316 8 6 0 1.947132 -1.365223 -3.112093 9 48 0 -0.538479 -1.756820 7.553468 10 6 0 1.012441 -1.028918 -2.099337 11 52 0 3.039876 -0.893059 1.753093 12 6 0 0.184310 0.109562 -2.266950 13 52 0 -1.481714 1.569413 1.378423 14 16 0 0.907738 -2.092360 -0.632787 15 52 0 -1.277800 -3.329221 2.907318 16 6 0 1.260983 1.380050 -5.659622 17 52 0 5.024477 2.565097 4.880951 18 8 0 0.566121 2.385950 -5.881861 19 52 0 5.188505 -1.879373 6.226357 20 8 0 2.199936 0.928420 -6.583395 21 48 0 4.105362 -2.769505 3.647939 22 1 0 -0.344589 1.762495 -3.565588 23 48 0 3.925225 1.785620 2.263027 24 1 0 2.743020 -0.849251 -5.056657 25 1 0 2.585212 -2.234911 -2.981134 26 52 0 -3.577878 2.977105 5.899893 27 52 0 0.305091 5.150667 4.732448 28 1 0 -0.526955 0.385584 -1.493738 29 52 0 0.626557 -4.393773 7.612740 30 52 0 -3.390449 -2.147587 7.527907 31 1 0 2.205665 1.509453 -7.380519 32 48 0 0.296930 3.656141 2.209149 33 48 0 -3.548621 1.494255 3.370488 34 48 0 -3.371530 -2.360819 4.590494 35 48 0 0.625870 -4.552631 4.666566 36 48 0 3.051195 4.530965 4.160398 37 48 0 3.341803 -4.031684 6.748064 38 52 0 2.942711 4.240977 1.151819 39 52 0 3.316486 -5.490424 4.118948 40 48 0 -4.478572 0.305089 6.489076 41 52 0 -5.510114 -0.571592 3.822089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.581437 0.000000 3 Te 5.847631 10.817568 0.000000 4 C 6.562889 1.410939 11.816430 0.000000 5 Cd 5.804223 10.195026 2.891795 10.916579 0.000000 6 C 6.456288 2.442176 11.777659 1.411870 10.658941 7 Cd 5.751248 9.808095 2.900428 10.985433 4.848025 8 C 5.342140 2.816827 10.747221 2.437638 9.649490 9 Cd 5.796931 11.326819 2.895778 12.335549 4.827281 10 C 4.071008 2.442221 9.636696 2.823997 8.826913 11 Te 3.047175 6.135621 6.238988 6.617290 4.705611 12 C 4.241034 1.400753 9.683082 2.438798 9.133759 13 Te 2.937056 5.167795 6.490923 6.491288 7.052103 14 S 2.882901 4.132269 8.494924 4.637728 7.780588 15 Te 2.919535 7.768033 6.425901 8.666465 6.973763 16 C 7.949081 2.485195 13.048909 1.482374 12.131989 17 Te 6.836907 9.717500 5.158203 10.276703 2.894733 18 O 8.423030 2.889282 13.354064 2.428277 12.607758 19 Te 6.864341 11.179821 5.178108 11.641301 2.892360 20 O 8.903890 3.691285 14.015514 2.395040 12.885072 21 Cd 4.853911 8.836547 6.057149 9.208363 4.193280 22 H 6.048230 1.087260 11.048850 2.158850 10.605160 23 Cd 4.794994 6.820955 6.031810 7.342369 4.189515 24 H 7.425591 3.421840 12.666818 2.162243 11.388076 25 H 5.628111 3.903375 10.908389 3.425042 9.646514 26 Te 6.669312 10.311929 5.193211 11.650723 7.533509 27 Te 6.737989 9.211860 5.154206 10.306989 5.860900 28 H 3.621562 2.156735 8.981919 3.420852 8.718694 29 Te 6.762326 12.244473 5.165526 13.036377 5.842759 30 Te 6.729474 11.947961 5.170536 13.098343 7.513325 31 H 9.791050 4.438390 14.827761 3.254208 13.708304 32 Cd 4.608279 6.285204 5.946158 7.400508 6.049624 33 Cd 4.555795 7.828989 6.013472 9.193001 7.694005 34 Cd 4.576296 9.391459 5.962672 10.530779 7.637814 35 Cd 4.639538 9.758812 5.965694 10.449658 6.018729 36 Cd 6.672271 8.866741 5.405722 9.661397 4.566004 37 Cd 6.702454 11.710711 5.421369 12.274011 4.551836 38 Te 5.990087 6.274586 7.417430 6.929461 6.338812 39 Te 6.086718 10.336354 7.453278 10.680893 6.340697 40 Cd 6.567300 11.017551 5.451684 12.320740 8.009465 41 Te 5.860763 9.394061 7.430822 10.703999 9.408589 6 7 8 9 10 6 C 0.000000 7 Cd 11.292880 0.000000 8 C 1.400595 10.495040 0.000000 9 Cd 12.161053 4.816138 10.958366 0.000000 10 C 2.444225 9.254244 1.418598 9.803664 0.000000 11 Te 6.117507 6.867432 5.008699 6.869865 4.355476 12 C 2.819616 8.873668 2.448836 10.022295 1.417756 13 Te 6.999443 4.976776 6.366617 7.077054 5.006691 14 S 4.098412 8.524632 2.784964 8.319789 1.814563 15 Te 8.371104 6.982672 7.105687 4.960417 5.966842 16 C 2.529417 12.040880 3.807523 13.699042 4.305871 17 Te 10.133151 5.877530 9.423705 7.534441 8.816904 18 O 3.687460 12.086598 4.863138 14.102863 5.115468 19 Te 11.038726 7.556976 9.898358 5.880016 9.353073 20 O 2.767742 13.180504 4.168291 14.647877 5.034689 21 Cd 8.472936 7.799679 7.233809 6.151743 6.754775 22 H 3.421050 9.760580 3.903877 11.664329 3.432697 23 Cd 7.206455 6.128784 6.537016 7.775750 5.952827 24 H 1.085429 12.274271 2.163561 13.061668 3.431170 25 H 2.163867 10.936888 1.086578 10.998357 2.169238 26 Te 12.155476 2.877653 11.427923 5.863642 10.055194 27 Te 10.819250 2.884740 10.329082 7.508871 9.239096 28 H 3.905848 8.009741 3.435914 9.297416 2.176535 29 Te 12.560535 7.505269 11.222213 2.883460 10.285699 30 Te 13.083589 5.831744 11.929436 2.878730 10.645219 31 H 3.752291 13.884377 5.152675 15.531349 5.979798 32 Cd 7.942191 4.128499 7.500192 7.652438 6.405060 33 Cd 9.694438 4.178605 8.966815 6.093256 7.555705 34 Cd 10.534687 6.040443 9.413248 4.143694 8.108453 35 Cd 9.881399 7.654021 8.509573 4.184073 7.638287 36 Cd 9.918469 4.571307 9.427254 7.995932 8.617024 37 Cd 11.620834 8.002913 10.309113 4.569493 9.629072 38 Te 7.320037 6.331539 7.113480 9.437869 6.485965 39 Te 9.803430 9.469548 8.436846 6.371536 7.992542 40 Cd 12.613616 4.554163 11.673134 4.572607 10.280644 41 Te 11.068655 6.322686 10.213875 6.328120 8.821347 11 12 13 14 15 11 Te 0.000000 12 C 5.031924 0.000000 13 Te 5.162259 4.265624 0.000000 14 S 3.417128 2.835894 4.812798 0.000000 15 Te 5.090132 6.382479 5.135729 4.340363 0.000000 16 C 7.954862 3.779364 7.555946 6.119761 10.100253 17 Te 5.067640 8.974930 7.455844 8.309077 8.851944 18 O 8.669711 4.288975 7.587627 6.908309 10.644853 19 Te 5.059596 10.056545 8.938031 8.088151 7.411557 20 O 8.574399 4.833733 8.795224 6.797398 10.967944 21 Cd 2.871715 7.658301 7.429153 5.385902 5.462621 22 H 6.840683 2.167575 5.076769 5.002954 8.288243 23 Cd 2.866914 6.109363 5.483088 5.703481 7.324491 24 H 6.816359 3.904970 8.068988 4.948152 9.259706 25 H 4.941680 3.430880 7.072376 2.889459 7.127009 26 Te 8.716007 9.437912 5.178724 9.407238 7.349531 27 Te 7.272017 8.626639 5.221832 9.033846 8.817321 28 H 4.989902 1.086252 3.249973 2.989947 5.807998 29 Te 7.239791 10.866640 8.880940 8.565295 5.186602 30 Te 8.733349 10.668310 7.434750 9.223578 5.216261 31 H 9.481078 5.673990 9.503653 7.758193 11.890622 32 Cd 5.331694 5.711950 2.864981 6.441657 7.194616 33 Cd 7.191907 6.901656 2.871598 6.982059 5.351362 34 Cd 7.163190 8.109952 5.416228 6.757727 2.855624 35 Cd 5.263859 8.366878 7.261764 5.849404 2.866294 36 Cd 5.934246 8.311356 6.087482 8.452069 9.060515 37 Cd 5.906933 10.411059 9.136281 8.010156 6.048596 38 Te 5.170038 6.030369 5.173406 6.887459 8.843211 39 Te 5.177794 9.052628 8.965183 6.318853 5.219800 40 Cd 8.966167 9.922131 6.057924 9.245595 6.023466 41 Te 8.802636 8.364617 5.175269 7.959113 5.133595 16 17 18 19 20 16 C 0.000000 17 Te 11.254861 0.000000 18 O 1.242601 11.651059 0.000000 19 Te 12.935446 4.646540 13.644353 0.000000 20 O 1.392466 11.920066 2.299108 13.450093 0.000000 21 Cd 10.580169 5.551852 11.398334 2.934923 11.044704 22 H 2.666289 10.040671 2.565776 11.822036 4.034531 23 Cd 8.368455 2.944396 8.830809 5.544009 9.053761 24 H 2.744046 10.752622 3.985772 11.590857 2.405407 25 H 4.689970 9.529033 5.817499 9.575042 4.809509 26 Te 12.632796 8.672284 12.503276 10.027035 13.907290 27 Te 11.096233 5.383293 10.971570 8.689130 12.225633 28 H 4.641150 8.729567 4.944887 9.868960 5.799588 29 Te 14.487757 8.673537 15.102071 5.390328 15.242425 30 Te 14.421891 10.001337 14.697934 8.681268 15.486867 31 H 1.967398 12.625519 2.387954 14.336267 0.986427 32 Cd 8.247881 5.538827 8.194528 8.408768 9.400570 33 Cd 10.231726 8.770760 10.165244 9.791564 11.508513 34 Cd 11.854078 9.738683 12.153483 8.728232 12.911860 35 Cd 11.926031 8.369932 12.626036 5.513338 12.612740 36 Cd 10.467374 2.877095 10.565210 7.066025 11.363629 37 Cd 13.695522 7.059392 14.436254 2.883561 14.270048 38 Te 7.576861 4.587892 7.652579 8.261551 8.447383 39 Te 12.126374 8.269782 13.023746 4.580973 12.529501 40 Cd 13.479202 9.899578 13.521057 9.914296 14.692873 41 Te 11.813530 11.042537 11.825157 11.043153 13.037216 21 22 23 24 25 21 Cd 0.000000 22 H 9.611246 0.000000 23 Cd 4.764408 7.225275 0.000000 24 H 9.017391 4.310201 7.868795 0.000000 25 H 6.822115 4.990448 6.742516 2.500550 0.000000 26 Te 9.855302 10.075950 8.422766 13.215171 12.000893 27 Te 8.851404 8.986612 5.525121 11.737508 10.919939 28 H 7.605904 2.494335 5.991268 4.991187 4.331850 29 Te 5.519056 12.798351 8.813940 13.325039 10.987592 30 Te 8.463339 12.150376 9.834030 14.059743 12.089503 31 H 11.981035 4.595815 9.799548 3.354485 5.789551 32 Cd 7.606786 6.111059 4.082435 8.892348 8.178005 33 Cd 8.765847 7.645059 7.561068 10.774672 9.585076 34 Cd 7.547142 9.627345 8.709345 11.521289 9.634739 35 Cd 4.040297 10.420699 7.538976 10.617834 8.227889 36 Cd 7.393966 8.881816 3.449763 10.676882 9.848639 37 Cd 3.433204 12.390860 7.368646 12.240827 9.922606 38 Te 7.531881 6.261241 2.868606 8.030907 7.690658 39 Te 2.871859 11.183041 7.533646 10.298596 7.845018 40 Cd 9.550346 10.968597 9.522356 13.667035 12.084433 41 Te 9.865015 9.311734 9.849504 12.125323 10.704428 26 27 28 29 30 26 Te 0.000000 27 Te 4.600516 0.000000 28 H 8.407728 7.884396 0.000000 29 Te 8.656845 9.974757 10.348950 0.000000 30 Te 5.380337 8.645005 9.798297 4.603139 0.000000 31 H 14.559282 12.790410 6.586690 16.190722 16.338653 32 Cd 5.394147 2.932697 5.008663 9.700957 8.693055 33 Cd 2.932165 5.484103 5.832693 8.372436 5.529210 34 Cd 5.500048 8.364216 7.256185 5.408472 2.945202 35 Cd 8.711459 9.708823 7.978991 2.950454 5.486559 36 Cd 7.027441 2.872693 7.871251 9.871600 9.871066 37 Cd 9.885570 9.879266 10.119626 2.872514 7.034287 38 Te 8.164536 4.539326 5.822508 11.030276 11.026203 39 Te 11.063592 11.075997 8.988979 4.543671 8.232772 40 Cd 2.880634 7.031984 8.907697 7.028817 2.877291 41 Te 4.543573 8.209117 7.348882 8.163138 4.550805 31 32 33 34 35 31 H 0.000000 32 Cd 10.010657 0.000000 33 Cd 12.194104 4.561878 0.000000 34 Cd 13.761877 7.438563 4.047390 0.000000 35 Cd 13.578544 8.575024 7.461302 4.559500 0.000000 36 Cd 11.959817 3.486928 7.307746 9.430433 9.415419 37 Cd 15.218799 9.432691 9.456319 7.246774 3.461259 38 Te 8.989174 2.908631 7.389477 9.761037 9.749294 39 Te 13.508144 9.819609 9.822201 7.399078 2.901510 40 Cd 15.443289 7.235520 3.464753 3.455028 7.278346 41 Te 13.760901 7.361866 2.884288 2.892286 7.362887 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.949828 0.000000 38 Te 3.024469 9.995706 0.000000 39 Te 10.024986 3.006794 10.180557 0.000000 40 Cd 8.943051 8.946113 9.952536 9.998421 0.000000 41 Te 9.972289 9.944344 10.086694 10.109001 2.990897 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 0.697761 -0.056289 2.376213 2 6 0 5.362952 -0.772500 5.355387 3 52 0 -1.345387 -0.081919 -3.102808 4 6 0 6.139419 0.188497 6.036808 5 48 0 0.240302 2.327508 -2.896096 6 6 0 5.613926 1.478031 6.269905 7 48 0 0.196678 -2.519302 -2.796730 8 6 0 4.324032 1.802201 5.830866 9 48 0 -3.693303 -0.042291 -1.408331 10 6 0 3.535598 0.835381 5.155549 11 52 0 1.975945 2.557770 1.471661 12 6 0 4.071993 -0.454636 4.914371 13 52 0 2.068512 -2.592291 1.814041 14 16 0 1.856121 1.294459 4.644428 15 52 0 -2.075857 0.063174 3.279791 16 6 0 7.495885 -0.197112 6.493685 17 52 0 3.066137 2.564826 -3.477320 18 8 0 8.031443 -1.305814 6.326305 19 52 0 -0.675733 4.955547 -2.108671 20 8 0 8.152864 0.832289 7.162769 21 48 0 -0.054747 4.441383 0.713347 22 1 0 5.786678 -1.756122 5.168092 23 48 0 3.779368 1.980687 -0.680974 24 1 0 6.215967 2.211057 6.797518 25 1 0 3.914577 2.792403 6.011138 26 52 0 -0.695804 -5.066689 -1.799142 27 52 0 3.018811 -2.815832 -3.315724 28 1 0 3.483760 -1.200437 4.387394 29 52 0 -5.023240 2.291517 -0.360025 30 52 0 -5.059777 -2.310776 -0.279699 31 1 0 9.047565 0.537014 7.454937 32 48 0 3.626783 -2.096403 -0.538405 33 48 0 -0.061462 -4.320857 0.964720 34 48 0 -3.327093 -2.216559 2.100038 35 48 0 -3.256602 2.341353 2.002534 36 48 0 4.052378 -0.136568 -3.390874 37 48 0 -3.163879 4.447358 -0.742727 38 52 0 5.729143 -0.114563 -0.873855 39 52 0 -2.471649 5.132902 2.101857 40 48 0 -3.199374 -4.495224 -0.493914 41 52 0 -2.492845 -4.972443 2.372886 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0101424 0.0096723 0.0079082 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3894.0571648746 Hartrees. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15862 LenP2D= 42210. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7722 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) = -1160.85327966 A.U. after 22 cycles Convg = 0.5582D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7596, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15862 LenP2D= 42210. 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 0.001658717 -0.000138291 -0.003247378 2 6 -0.002025340 0.002106407 0.002686354 3 52 -0.000483383 0.000380451 0.000769762 4 6 0.000073898 -0.000445542 0.000044532 5 48 -0.000655591 0.000167285 -0.000051937 6 6 0.002273954 -0.002679327 -0.001096083 7 48 0.001216155 -0.001226806 0.000774380 8 6 0.000143752 -0.001241687 -0.001423974 9 48 0.000886734 0.001119551 -0.000432581 10 6 0.000755839 0.000061802 0.002664522 11 52 -0.002083433 -0.000396334 -0.001184522 12 6 -0.001036279 0.001292941 -0.000045367 13 52 0.000172235 -0.001345900 -0.000522767 14 16 -0.000574342 0.001026177 -0.000473377 15 52 0.000091078 -0.001223404 -0.001302472 16 6 0.001979483 -0.000591989 -0.002434422 17 52 0.000011525 0.000233259 0.000266249 18 8 -0.001063826 0.001185469 0.000273232 19 52 -0.000207107 -0.000063368 0.000955356 20 8 -0.000389811 0.001416708 -0.001178219 21 48 0.000089132 0.000076448 -0.000310797 22 1 -0.000023375 -0.001133317 -0.000113550 23 48 0.000337771 0.000511494 0.000404980 24 1 -0.000207725 0.000366209 0.000522003 25 1 -0.000352528 0.000568969 -0.000086018 26 52 -0.000285168 0.000229453 0.001466645 27 52 0.000129323 0.000384721 0.000722323 28 1 0.000086541 -0.000364326 -0.000332929 29 52 0.000659934 0.000155938 0.000219762 30 52 -0.000384521 0.000395525 0.000329313 31 1 -0.000137334 -0.001300162 0.002195259 32 48 0.001125282 0.000501134 -0.000852844 33 48 -0.000045156 0.000049231 -0.000777970 34 48 -0.000510449 -0.000195138 0.000472686 35 48 -0.000201298 -0.000162175 0.000106692 36 48 -0.000416474 -0.000375751 -0.001225979 37 48 -0.000070984 -0.000157019 0.000194893 38 52 -0.000583233 -0.000443077 0.001748466 39 52 -0.000573790 0.001166487 0.000240487 40 48 0.000097498 0.000031103 -0.000084359 41 52 0.000522294 0.000056851 0.000119647 ------------------------------------------------------------------- Cartesian Forces: Max 0.003247378 RMS 0.000983027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002960206 RMS 0.000484404 Search for a local minimum. Step number 48 out of a maximum of 100 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 47 48 DE= -1.14D-03 DEPred=-8.18D-04 R= 1.40D+00 SS= 1.41D+00 RLast= 1.17D+00 DXNew= 5.0454D+00 3.5080D+00 Trust test= 1.40D+00 RLast= 1.17D+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 0 1 0 ITU= -1 0 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00063 0.00224 0.00342 0.00423 0.00777 Eigenvalues --- 0.00835 0.00958 0.01149 0.01311 0.01329 Eigenvalues --- 0.01374 0.01405 0.01574 0.01600 0.01715 Eigenvalues --- 0.01736 0.01849 0.01910 0.02280 0.02300 Eigenvalues --- 0.02445 0.02501 0.02625 0.02684 0.02749 Eigenvalues --- 0.02826 0.02882 0.02907 0.03105 0.03505 Eigenvalues --- 0.03770 0.03905 0.03920 0.04447 0.04775 Eigenvalues --- 0.05284 0.05512 0.05657 0.05708 0.06091 Eigenvalues --- 0.06227 0.06347 0.06438 0.06555 0.06577 Eigenvalues --- 0.06694 0.06710 0.06759 0.06835 0.06869 Eigenvalues --- 0.07015 0.07174 0.07241 0.07318 0.07475 Eigenvalues --- 0.07545 0.07588 0.07678 0.07749 0.07783 Eigenvalues --- 0.07843 0.08064 0.08189 0.08257 0.08301 Eigenvalues --- 0.08534 0.08545 0.08696 0.08795 0.09182 Eigenvalues --- 0.09479 0.09784 0.10015 0.10087 0.10616 Eigenvalues --- 0.10856 0.11367 0.11747 0.11975 0.12886 Eigenvalues --- 0.13101 0.14153 0.14507 0.14844 0.15115 Eigenvalues --- 0.15226 0.15826 0.16022 0.16089 0.16243 Eigenvalues --- 0.17024 0.17484 0.20992 0.21917 0.22504 Eigenvalues --- 0.23355 0.24264 0.25052 0.25438 0.25701 Eigenvalues --- 0.26122 0.27620 0.28078 0.28500 0.28776 Eigenvalues --- 0.29095 0.33368 0.36738 0.37065 0.37212 Eigenvalues --- 0.37250 0.37702 0.43510 0.45373 0.55836 Eigenvalues --- 0.64652 0.85967 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 RFO step: Lambda=-2.00029298D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.24595 -0.24595 Iteration 1 RMS(Cart)= 0.05698269 RMS(Int)= 0.02551745 Iteration 2 RMS(Cart)= 0.02166114 RMS(Int)= 0.01054223 Iteration 3 RMS(Cart)= 0.01382233 RMS(Int)= 0.00371587 Iteration 4 RMS(Cart)= 0.00008267 RMS(Int)= 0.00371548 Iteration 5 RMS(Cart)= 0.00000054 RMS(Int)= 0.00371548 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 11.05042 0.00176 0.15011 0.60166 0.75654 11.80696 R2 5.75833 -0.00147 -0.00092 -0.00442 -0.00743 5.75090 R3 5.55023 -0.00067 -0.00213 -0.00231 -0.00550 5.54473 R4 5.44789 -0.00129 0.02478 -0.02043 0.00435 5.45224 R5 5.51712 0.00055 -0.00401 -0.02076 -0.02649 5.49064 R6 2.66629 0.00296 0.00005 -0.00005 0.00000 2.66629 R7 2.64704 -0.00087 0.00064 -0.00331 -0.00267 2.64437 R8 2.05462 -0.00089 0.00013 -0.00018 -0.00005 2.05458 R9 5.46470 -0.00082 0.00796 0.01105 0.02655 5.49125 R10 5.48102 -0.00164 0.00846 0.00535 0.02229 5.50330 R11 5.47223 -0.00111 0.00707 0.00381 0.01913 5.49135 R12 2.66805 0.00216 -0.00055 0.00450 0.00395 2.67200 R13 2.80128 0.00136 -0.00065 0.00128 0.00064 2.80192 R14 5.47025 -0.00016 0.00269 0.00634 0.01084 5.48109 R15 5.46577 -0.00022 0.00358 0.00708 0.01251 5.47828 R16 2.64674 -0.00045 -0.00002 0.00026 0.00025 2.64699 R17 2.05116 -0.00060 0.00010 0.00023 0.00033 2.05149 R18 5.43798 0.00005 0.00219 0.00782 0.01242 5.45039 R19 5.45137 -0.00004 0.00301 0.00748 0.01258 5.46395 R20 2.68076 0.00149 0.00019 -0.00270 -0.00251 2.67825 R21 2.05334 -0.00067 0.00013 -0.00062 -0.00049 2.05285 R22 5.44895 0.00000 0.00250 0.00487 0.00950 5.45845 R23 5.44001 0.00030 0.00279 0.00782 0.01268 5.45269 R24 2.67917 0.00093 0.00010 -0.00139 -0.00129 2.67788 R25 3.42903 -0.00180 0.00030 -0.00088 -0.00059 3.42844 R26 5.42675 0.00011 -0.00057 -0.00344 -0.00590 5.42086 R27 5.41768 0.00052 -0.00206 0.00077 -0.00299 5.41469 R28 2.05272 -0.00039 0.00005 0.00000 0.00006 2.05277 R29 5.41403 0.00076 -0.00051 0.00043 -0.00187 5.41215 R30 5.42653 0.00044 -0.00050 -0.00029 -0.00342 5.42312 R31 5.39635 0.00076 -0.00124 0.00699 0.00370 5.40005 R32 5.41651 -0.00004 0.00012 0.00622 0.00495 5.42146 R33 2.34818 0.00150 -0.00022 0.00089 0.00067 2.34884 R34 2.63138 -0.00107 0.00048 -0.00324 -0.00276 2.62862 R35 5.56410 -0.00049 -0.00042 -0.00453 -0.00626 5.55784 R36 5.43692 0.00021 -0.00211 -0.00458 -0.00959 5.42734 R37 5.54620 0.00067 -0.00402 -0.00488 -0.01013 5.53607 R38 5.44914 -0.00027 -0.00063 -0.00269 -0.00644 5.44270 R39 1.86408 -0.00254 0.00034 -0.00090 -0.00056 1.86352 R40 5.42703 -0.00043 0.00053 -0.00092 -0.00059 5.42644 R41 7.71468 -0.00044 -0.00082 -0.05443 -0.05806 7.65662 R42 5.42088 -0.00051 -0.00079 -0.00274 -0.00277 5.41810 R43 5.54099 0.00127 -0.00385 -0.00665 -0.01222 5.52876 R44 5.44361 -0.00040 -0.00081 -0.00342 -0.00727 5.43634 R45 5.54199 0.00019 -0.00615 0.00007 -0.00697 5.53503 R46 5.42860 0.00001 0.00029 -0.00618 -0.00876 5.41984 R47 5.57555 0.00026 -0.00288 -0.01148 -0.01493 5.56062 R48 5.42826 -0.00046 -0.00015 -0.00223 -0.00547 5.42279 R49 5.56563 0.00042 -0.00418 -0.01351 -0.01932 5.54631 R50 5.43729 -0.00034 -0.00033 -0.00035 -0.00376 5.43353 R51 5.49652 -0.00089 0.00247 -0.00060 0.00273 5.49925 R52 7.64846 0.00038 -0.00620 -0.01959 -0.02898 7.61948 R53 5.45051 -0.00018 -0.00057 0.00223 0.00245 5.45297 R54 5.46563 -0.00029 -0.00005 0.00305 0.00385 5.46948 R55 5.48306 -0.00063 0.00001 -0.00195 -0.00185 5.48120 A1 1.44263 -0.00008 0.00278 -0.02682 -0.02383 1.41880 A2 1.55074 -0.00014 0.00541 -0.01923 -0.01407 1.53667 A3 2.64588 0.00012 0.00131 -0.02074 -0.01979 2.62609 A4 1.52901 0.00002 0.00257 -0.00575 -0.00317 1.52584 A5 2.08075 -0.00030 0.00247 -0.02044 -0.01838 2.06237 A6 1.22714 0.00023 -0.00180 -0.00127 -0.00311 1.22404 A7 2.04347 0.00025 -0.00194 0.00100 -0.00177 2.04170 A8 1.94725 0.00005 -0.00617 0.00861 0.00106 1.94831 A9 2.13880 0.00000 0.00208 0.00848 0.01065 2.14946 A10 1.69012 -0.00004 -0.00286 0.03533 0.03294 1.72307 A11 2.09981 -0.00048 0.00014 -0.00016 -0.00002 2.09979 A12 2.07705 0.00034 0.00015 -0.00025 -0.00011 2.07695 A13 2.10625 0.00014 -0.00028 0.00046 0.00017 2.10642 A14 1.30548 0.00005 -0.03155 -0.06446 -0.09651 1.20896 A15 1.28601 0.00014 -0.03248 -0.07047 -0.10269 1.18332 A16 1.30256 0.00003 -0.03057 -0.07624 -0.10679 1.19577 A17 1.98351 0.00001 -0.02125 -0.05554 -0.09422 1.88929 A18 1.97291 0.00010 -0.02101 -0.05806 -0.09695 1.87596 A19 1.96149 0.00008 -0.02132 -0.06495 -0.10343 1.85806 A20 2.09093 0.00075 -0.00027 0.00008 -0.00018 2.09075 A21 2.06605 -0.00035 0.00025 0.00050 0.00075 2.06680 A22 2.12620 -0.00040 0.00002 -0.00059 -0.00057 2.12563 A23 2.20092 0.00016 0.00456 0.00909 0.01365 2.21457 A24 2.21786 -0.00011 0.00537 0.01627 0.02281 2.24067 A25 1.86434 -0.00005 -0.00779 -0.02594 -0.04133 1.82301 A26 2.09719 -0.00105 0.00029 -0.00131 -0.00104 2.09616 A27 2.08361 0.00045 -0.00016 0.00150 0.00131 2.08492 A28 2.10236 0.00060 -0.00012 -0.00029 -0.00044 2.10192 A29 2.23394 0.00010 0.00753 0.02177 0.02980 2.26374 A30 2.19879 0.00021 0.00451 0.01157 0.01550 2.21429 A31 1.84916 -0.00031 -0.00743 -0.03033 -0.04516 1.80401 A32 2.09825 0.00015 0.00027 -0.00125 -0.00098 2.09727 A33 2.10129 -0.00010 -0.00013 -0.00017 -0.00030 2.10100 A34 2.08360 -0.00005 -0.00015 0.00144 0.00129 2.08490 A35 2.21153 0.00003 0.00574 0.01360 0.02076 2.23229 A36 2.21869 0.00001 0.00571 0.01949 0.02560 2.24429 A37 1.85077 -0.00003 -0.00674 -0.02956 -0.04445 1.80632 A38 2.08384 0.00092 -0.00046 0.00285 0.00239 2.08623 A39 2.06698 -0.00036 0.00014 -0.00273 -0.00259 2.06439 A40 2.13230 -0.00057 0.00031 -0.00013 0.00018 2.13248 A41 1.92246 0.00002 0.00092 0.00933 0.00990 1.93235 A42 1.89028 0.00046 -0.00419 0.02315 0.01894 1.90921 A43 1.95906 -0.00098 0.00546 -0.00838 -0.00375 1.95531 A44 2.09625 -0.00029 0.00003 -0.00017 -0.00015 2.09610 A45 2.08980 0.00027 -0.00010 -0.00010 -0.00021 2.08960 A46 2.09713 0.00001 0.00007 0.00027 0.00033 2.09746 A47 1.83543 0.00020 -0.00210 0.01091 0.00860 1.84404 A48 1.80307 0.00011 -0.00476 0.00252 -0.00253 1.80054 A49 1.83876 -0.00058 0.00197 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D180 -0.46268 0.00043 0.00277 0.00467 0.00899 -0.45369 D181 -0.19606 -0.00055 0.00690 0.01893 0.02762 -0.16844 D182 -1.69620 -0.00056 0.00389 -0.00136 0.00085 -1.69535 D183 -0.54959 -0.00006 -0.00090 -0.02585 -0.02995 -0.57954 D184 2.31202 -0.00046 -0.00231 -0.00900 -0.01467 2.29735 D185 -2.38733 -0.00015 0.00008 -0.02752 -0.02886 -2.41619 D186 0.47428 -0.00054 -0.00133 -0.01067 -0.01358 0.46070 D187 0.18120 0.00008 -0.01092 -0.02749 -0.04040 0.14080 D188 1.70014 -0.00004 -0.00481 0.00033 -0.00223 1.69791 D189 0.52022 0.00007 -0.00101 0.02473 0.02652 0.54674 D190 -1.48215 0.00016 0.00311 0.01422 0.02148 -1.46067 D191 -2.29683 0.00028 0.00206 0.01064 0.01647 -2.28036 D192 2.36509 0.00005 -0.00134 0.02556 0.02471 2.38980 D193 0.36272 0.00014 0.00278 0.01504 0.01968 0.38240 D194 -0.45196 0.00026 0.00173 0.01146 0.01466 -0.43729 D195 -0.20022 -0.00008 0.00850 0.01546 0.02602 -0.17420 D196 -1.70016 -0.00015 0.00449 -0.00414 -0.00155 -1.70170 D197 -0.01034 -0.00009 -0.00124 -0.01259 -0.01399 -0.02433 D198 2.31842 0.00014 -0.00567 -0.00053 -0.00792 2.31050 D199 -2.31201 -0.00035 0.00563 -0.00963 -0.00230 -2.31430 D200 0.01676 -0.00013 0.00120 0.00244 0.00377 0.02053 D201 1.15706 -0.00007 -0.00182 0.02594 0.02431 1.18137 D202 -1.69058 0.00008 0.00198 0.00899 0.01204 -1.67854 Item Value Threshold Converged? Maximum Force 0.002960 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.554407 0.001800 NO RMS Displacement 0.057263 0.001200 NO Predicted change in Energy=-6.157072D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.076359 -1.002292 1.797151 2 6 0 0.323452 0.912950 -3.410246 3 52 0 0.953504 0.888556 7.662412 4 6 0 1.233009 0.563703 -4.430776 5 48 0 3.463387 0.513445 6.246883 6 6 0 2.038304 -0.589913 -4.289522 7 48 0 -0.664636 2.788735 6.161753 8 6 0 1.926969 -1.388416 -3.144084 9 48 0 -0.473586 -1.641880 7.594880 10 6 0 1.005962 -1.044762 -2.123151 11 52 0 2.965396 -0.933186 1.731631 12 6 0 0.208457 0.118055 -2.264355 13 52 0 -1.528651 1.507646 1.349646 14 16 0 0.877072 -2.135372 -0.679035 15 52 0 -1.317075 -3.377620 2.919864 16 6 0 1.310799 1.428189 -5.632876 17 52 0 4.973236 2.533878 4.814778 18 8 0 0.621985 2.440871 -5.844880 19 52 0 5.153074 -1.841001 6.171805 20 8 0 2.267026 0.995751 -6.545850 21 48 0 4.063514 -2.789334 3.623108 22 1 0 -0.278216 1.811212 -3.525139 23 48 0 3.866523 1.744975 2.206562 24 1 0 2.727316 -0.860518 -5.083607 25 1 0 2.539924 -2.278397 -3.033130 26 52 0 -3.530700 2.951217 5.882412 27 52 0 0.282211 5.085360 4.682172 28 1 0 -0.499226 0.392478 -1.487256 29 52 0 0.638932 -4.307460 7.612955 30 52 0 -3.322024 -2.101316 7.562202 31 1 0 2.295152 1.603274 -7.322111 32 48 0 0.260135 3.591166 2.163046 33 48 0 -3.566228 1.452834 3.369788 34 48 0 -3.363986 -2.368660 4.639725 35 48 0 0.623981 -4.545747 4.680102 36 48 0 3.024245 4.507896 4.071000 37 48 0 3.354891 -4.019924 6.732275 38 52 0 2.889714 4.188869 1.069150 39 52 0 3.302539 -5.511835 4.127773 40 48 0 -4.480150 0.307045 6.501123 41 52 0 -5.524874 -0.609473 3.856818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.562822 0.000000 3 Te 6.247976 11.090595 0.000000 4 C 6.553919 1.410939 12.100778 0.000000 5 Cd 5.884503 10.162625 2.905846 10.908231 0.000000 6 C 6.456737 2.443859 12.091790 1.413960 10.689439 7 Cd 5.810999 9.803981 2.912221 10.988789 4.714315 8 C 5.345860 2.817516 11.086595 2.438837 9.704016 9 Cd 5.846411 11.325865 2.905900 12.344774 4.686393 10 C 4.067185 2.440301 9.974853 2.822028 8.861400 11 Te 3.043245 6.068524 6.522316 6.573971 4.767414 12 C 4.222811 1.399338 9.984461 2.437558 9.120969 13 Te 2.934144 5.142035 6.811415 6.475421 7.063413 14 S 2.885203 4.130166 8.872977 4.635435 7.853254 15 Te 2.905519 7.821164 6.771082 8.721746 7.004446 16 C 7.939569 2.486043 13.311030 1.482711 12.107810 17 Te 6.863598 9.586392 5.193683 10.166177 2.900469 18 O 8.410927 2.889828 13.600239 2.428333 12.569776 19 Te 6.869352 11.078140 5.225780 11.556999 2.898981 20 O 8.893217 3.690034 14.269251 2.393616 12.857602 21 Cd 4.864790 8.784249 6.286097 9.171677 4.260598 22 H 6.023564 1.087235 11.292905 2.158763 10.544013 23 Cd 4.823009 6.692843 6.243831 7.237752 4.243040 24 H 7.431388 3.424017 12.987173 2.165075 11.437202 25 H 5.639592 3.903801 11.266806 3.426218 9.734773 26 Te 6.652222 10.264624 5.247004 11.608401 7.415715 27 Te 6.746216 9.104830 5.190918 10.217398 5.785379 28 H 3.593262 2.155361 9.277550 3.419688 8.691021 29 Te 6.727507 12.200950 5.205765 13.005100 5.751941 30 Te 6.706564 11.948636 5.218191 13.102754 7.389779 31 H 9.776195 4.434731 15.061433 3.250950 13.662727 32 Cd 4.620278 6.183723 6.166675 7.320553 6.034146 33 Cd 4.547528 7.835173 6.258834 9.201740 7.653471 34 Cd 4.555840 9.442891 6.195709 10.583246 7.583041 35 Cd 4.621466 9.764293 6.207609 10.463531 6.009364 36 Cd 6.719100 8.728514 5.503255 9.541770 4.569787 37 Cd 6.725699 11.678767 5.543013 12.252580 4.560571 38 Te 6.022933 6.114109 7.623127 6.792325 6.375481 39 Te 6.097928 10.342850 7.679625 10.697844 6.389092 40 Cd 6.575340 11.030727 5.586711 12.337442 7.950284 41 Te 5.838052 9.451503 7.661333 10.757766 9.368148 6 7 8 9 10 6 C 0.000000 7 Cd 11.311512 0.000000 8 C 1.400725 10.524429 0.000000 9 Cd 12.192426 4.660547 11.006919 0.000000 10 C 2.442495 9.280421 1.417271 9.848134 0.000000 11 Te 6.101772 6.830505 5.005813 6.834218 4.325641 12 C 2.819727 8.882236 2.448808 10.038280 1.417073 13 Te 6.994508 5.054115 6.365697 7.073586 4.999937 14 S 4.095427 8.568551 2.781491 8.397945 1.814253 15 Te 8.426454 6.997104 7.159065 5.057672 6.022518 16 C 2.531126 12.036058 3.808807 13.696090 4.304251 17 Te 10.062812 5.802145 9.381237 7.404984 8.756756 18 O 3.689275 12.080382 4.864228 14.088871 5.113545 19 Te 10.986646 7.435073 9.869062 5.807245 9.307998 20 O 2.767248 13.164065 4.167962 14.643371 5.031326 21 Cd 8.458643 7.740477 7.233414 6.138152 6.738816 22 H 3.422857 9.743754 3.904570 11.645464 3.430929 23 Cd 7.140952 6.104455 6.496878 7.703331 5.891676 24 H 1.085603 12.299614 2.163558 13.099631 3.429476 25 H 2.163590 10.976835 1.086320 11.065306 2.168630 26 Te 12.125249 2.884225 11.405972 5.777113 10.031858 27 Te 10.760292 2.891395 10.289086 7.369590 9.187743 28 H 3.906002 8.017278 3.435562 9.307226 2.176146 29 Te 12.547804 7.359434 11.220238 2.888485 10.274808 30 Te 13.095069 5.738952 11.945070 2.885437 10.660855 31 H 3.751351 13.855694 5.151862 15.514946 5.975223 32 Cd 7.891701 4.181956 7.465936 7.578123 6.357638 33 Cd 9.708173 4.242515 8.982117 6.082195 7.570685 34 Cd 10.586791 6.016792 9.462704 4.197090 8.160003 35 Cd 9.904700 7.592789 8.537236 4.258290 7.660747 36 Cd 9.841650 4.575434 9.382321 7.903941 8.559963 37 Cd 11.618020 7.927164 10.320187 4.588727 9.632633 38 Te 7.230285 6.366191 7.055801 9.375210 6.413282 39 Te 9.832317 9.422049 8.471994 6.423123 8.018919 40 Cd 12.638545 4.564220 11.702811 4.587719 10.310330 41 Te 11.115976 6.362583 10.254235 6.368240 8.865739 11 12 13 14 15 11 Te 0.000000 12 C 4.967265 0.000000 13 Te 5.128355 4.243762 0.000000 14 S 3.408469 2.835175 4.814003 0.000000 15 Te 5.072151 6.436079 5.135774 4.394261 0.000000 16 C 7.908839 3.778696 7.538196 6.117812 10.156322 17 Te 5.055467 8.868677 7.438738 8.292312 8.837676 18 O 8.618547 4.287964 7.566859 6.906013 10.697454 19 Te 5.032416 9.972759 8.894498 8.081142 7.402644 20 O 8.527908 4.831072 8.775424 6.793779 11.025965 21 Cd 2.868594 7.614236 7.409789 5.393470 5.458147 22 H 6.759169 2.166382 5.041753 5.001052 8.339141 23 Cd 2.865333 6.001451 5.467955 5.685120 7.322532 24 H 6.819782 3.905181 8.068965 4.944584 9.313884 25 H 4.969262 3.430704 7.077863 2.885706 7.177943 26 Te 8.632313 9.400953 5.161208 9.399704 7.330144 27 Te 7.219977 8.540129 5.213923 9.013067 8.791217 28 H 4.911438 1.086281 3.217348 2.989555 5.857065 29 Te 7.168552 10.831978 8.817194 8.575067 5.168721 30 Te 8.654001 10.674789 7.405176 9.249408 5.215369 31 H 9.426192 5.669309 9.477868 7.753637 11.948035 32 Cd 5.289075 5.627348 2.863989 6.422715 7.185009 33 Cd 7.144141 6.911834 2.869790 7.000793 5.347375 34 Cd 7.111869 8.161643 5.405443 6.806629 2.857581 35 Cd 5.217883 8.375511 7.236665 5.881693 2.868911 36 Cd 5.922962 8.205857 6.093942 8.444299 9.074885 37 Cd 5.889491 10.390489 9.131030 8.038572 6.064182 38 Te 5.165273 5.905330 5.175866 6.863155 8.852907 39 Te 5.178725 9.062466 8.962784 6.355218 5.230176 40 Cd 8.928739 9.942452 6.057269 9.285467 6.033840 41 Te 8.758190 8.418381 5.170871 7.992949 5.123095 16 17 18 19 20 16 C 0.000000 17 Te 11.126071 0.000000 18 O 1.242954 11.513919 0.000000 19 Te 12.837491 4.584041 13.537574 0.000000 20 O 1.391005 11.779358 2.299106 13.345981 0.000000 21 Cd 10.537465 5.530304 11.350857 2.929562 10.998270 22 H 2.667251 9.882014 2.566716 11.699073 4.033352 23 Cd 8.251597 2.941084 8.708445 5.498872 8.928855 24 H 2.747071 10.702528 3.988875 11.555516 2.407438 25 H 4.691290 9.522009 5.818583 9.578659 4.809753 26 Te 12.584180 8.580847 12.451290 9.922551 13.852768 27 Te 10.992411 5.341662 10.859447 8.597604 12.113335 28 H 4.640588 8.616790 4.943877 9.777430 5.797023 29 Te 14.449952 8.568541 15.055019 5.342079 15.206792 30 Te 14.423263 9.891648 14.694778 8.592336 15.487622 31 H 1.962937 12.463636 2.383960 14.216769 0.986132 32 Cd 8.158355 5.510250 8.098209 8.337832 9.306377 33 Cd 10.238845 8.728063 10.169928 9.732773 11.513281 34 Cd 11.907813 9.673406 12.204364 8.669833 12.967060 35 Cd 11.938054 8.309949 12.632817 5.482109 12.626551 36 Cd 10.324035 2.872023 10.410001 7.018104 11.208303 37 Cd 13.665914 7.017703 14.401232 2.880155 14.235486 38 Te 7.418320 4.594538 7.483442 8.217008 8.280820 39 Te 12.140890 8.246012 13.033982 4.591031 12.543811 40 Cd 13.491701 9.857436 13.528074 9.875300 14.704497 41 Te 11.871512 11.000393 11.883241 10.995199 13.096029 21 22 23 24 25 21 Cd 0.000000 22 H 9.545317 0.000000 23 Cd 4.754510 7.073588 0.000000 24 H 9.017352 4.312794 7.825148 0.000000 25 H 6.847473 4.990880 6.738083 2.499990 0.000000 26 Te 9.784195 10.018996 8.347802 13.188846 11.987002 27 Te 8.799471 8.854043 5.489455 11.691982 10.901746 28 H 7.553697 2.492914 5.876504 4.991424 4.331251 29 Te 5.472783 12.741133 8.733751 13.320865 11.003181 30 Te 8.398572 12.145031 9.754591 14.073044 12.110113 31 H 11.925599 4.591564 9.658410 3.356775 5.789874 32 Cd 7.570222 5.984438 4.051709 8.855419 8.163911 33 Cd 8.733449 7.647187 7.528893 10.789818 9.602319 34 Cd 7.508544 9.677723 8.667326 11.572452 9.681787 35 Cd 4.004075 10.418775 7.497044 10.645888 8.264724 36 Cd 7.384460 8.710894 3.437920 10.616726 9.836514 37 Cd 3.418102 12.345694 7.346966 12.247072 9.952900 38 Te 7.523019 6.066014 2.867137 7.961099 7.666588 39 Te 2.871547 11.181050 7.527976 10.335141 7.894000 40 Cd 9.532300 10.974730 9.496202 13.693675 12.118908 41 Te 9.835833 9.374456 9.821666 12.169341 10.737675 26 27 28 29 30 26 Te 0.000000 27 Te 4.531383 0.000000 28 H 8.369527 7.790740 0.000000 29 Te 8.548041 9.845904 10.305274 0.000000 30 Te 5.328540 8.540106 9.802034 4.534183 0.000000 31 H 14.495411 12.660160 6.581802 16.147323 16.334608 32 Cd 5.349173 2.929010 4.912529 9.603817 8.624796 33 Cd 2.925696 5.452346 5.841380 8.298725 5.501632 34 Cd 5.465634 8.298131 7.305520 5.349990 2.934979 35 Cd 8.655137 9.637170 7.980223 2.942556 5.463762 36 Cd 6.976515 2.868056 7.761812 9.795186 9.805371 37 Cd 9.835163 9.826011 10.093770 2.869618 6.996501 38 Te 8.119174 4.544964 5.694972 10.957875 10.968675 39 Te 11.017947 11.033145 8.991267 4.548826 8.204375 40 Cd 2.876788 6.987200 8.925763 6.981034 2.875300 41 Te 4.556126 8.175242 7.404064 8.110252 4.561580 31 32 33 34 35 31 H 0.000000 32 Cd 9.902586 0.000000 33 Cd 12.194060 4.546399 0.000000 34 Cd 13.816209 7.401873 4.032054 0.000000 35 Cd 13.588833 8.525099 7.433555 4.543701 0.000000 36 Cd 11.780127 3.481520 7.297905 9.403189 9.386198 37 Cd 15.174623 9.401280 9.442420 7.228329 3.456266 38 Te 8.800685 2.910076 7.379566 9.739556 9.719364 39 Te 13.518115 9.796989 9.811275 7.388112 2.900529 40 Cd 15.448842 7.216278 3.457362 3.445290 7.274466 41 Te 13.820909 7.347147 2.885586 2.894325 7.347140 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.939542 0.000000 38 Te 3.021751 9.983569 0.000000 39 Te 10.023755 3.001995 10.179845 0.000000 40 Cd 8.936922 8.953433 9.944334 10.003119 0.000000 41 Te 9.965981 9.937286 10.079706 10.100979 2.987274 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 0.729061 -0.069852 2.444140 2 6 0 5.541341 -0.784992 5.141457 3 52 0 -1.511647 -0.076946 -3.388217 4 6 0 6.348472 0.160263 5.809125 5 48 0 0.171226 2.248362 -2.935644 6 6 0 5.834333 1.446075 6.094841 7 48 0 0.054348 -2.462778 -2.808133 8 6 0 4.524783 1.777319 5.724181 9 48 0 -3.653031 -0.000269 -1.425350 10 6 0 3.709278 0.825127 5.063168 11 52 0 2.018465 2.502011 1.452021 12 6 0 4.232360 -0.458735 4.769607 13 52 0 2.058395 -2.612294 1.829271 14 16 0 2.009020 1.295731 4.639883 15 52 0 -2.022494 0.103559 3.361154 16 6 0 7.724344 -0.234474 6.195894 17 52 0 3.005258 2.483914 -3.506170 18 8 0 8.240738 -1.348914 6.005377 19 52 0 -0.620750 4.907078 -2.094160 20 8 0 8.425819 0.795092 6.814619 21 48 0 0.018021 4.424757 0.723937 22 1 0 5.954931 -1.764498 4.914319 23 48 0 3.778604 1.904057 -0.728460 24 1 0 6.455706 2.164942 6.619874 25 1 0 4.123554 2.762189 5.945848 26 52 0 -0.790257 -5.007922 -1.746230 27 52 0 2.874168 -2.852710 -3.314822 28 1 0 3.617233 -1.195815 4.261336 29 52 0 -4.933806 2.324839 -0.286565 30 52 0 -5.051606 -2.206998 -0.200571 31 1 0 9.337143 0.495889 7.043580 32 48 0 3.565441 -2.138517 -0.559615 33 48 0 -0.111263 -4.303018 1.010901 34 48 0 -3.316416 -2.146460 2.165766 35 48 0 -3.162489 2.393450 2.062130 36 48 0 3.989776 -0.212988 -3.428982 37 48 0 -3.096729 4.493568 -0.682129 38 52 0 5.707491 -0.206362 -0.942942 39 52 0 -2.359775 5.179428 2.146027 40 48 0 -3.267374 -4.453553 -0.392542 41 52 0 -2.527580 -4.915130 2.464634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0101689 0.0096643 0.0079759 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3897.8757597849 Hartrees. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15875 LenP2D= 42285. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7596 S= 0.5048 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) = -1160.85369504 A.U. after 15 cycles Convg = 0.5862D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15875 LenP2D= 42285. 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 0.002069046 0.000442625 -0.003721648 2 6 -0.002063415 0.002478375 0.001509932 3 52 -0.000913987 -0.000626965 -0.002009855 4 6 0.001215141 -0.001515596 -0.000007774 5 48 -0.000099702 0.000394297 0.000553894 6 6 0.000413425 -0.002098831 -0.001806197 7 48 0.001129267 -0.000369373 0.001419852 8 6 0.000934641 -0.000493374 -0.002107603 9 48 0.000765243 0.000958294 0.000452183 10 6 0.000112752 -0.000422198 0.003440895 11 52 -0.001761269 -0.000597629 -0.001277839 12 6 -0.001389225 0.000807063 0.000611319 13 52 -0.000145564 -0.001275784 -0.000664419 14 16 -0.000888731 0.000833824 0.000290684 15 52 -0.000115525 -0.001802606 -0.001043190 16 6 0.001722264 -0.000284579 -0.000603531 17 52 0.000077788 0.000145529 0.000377729 18 8 -0.000775254 0.000928897 0.000072455 19 52 -0.000159198 -0.000050261 0.001282148 20 8 -0.000137323 0.001710649 -0.001730357 21 48 0.000244157 0.000350796 -0.000638144 22 1 -0.000050018 -0.001098443 -0.000177553 23 48 0.000487976 0.000246572 0.000336344 24 1 0.000099026 0.000863627 0.000801325 25 1 -0.000299614 0.000412603 -0.000012492 26 52 -0.000298469 0.000332924 0.001734568 27 52 0.000086417 0.000291320 0.000834166 28 1 0.000399571 -0.000246926 -0.000251926 29 52 0.000763212 0.000038184 0.000558636 30 52 -0.000339170 0.000441459 0.000578366 31 1 -0.000087465 -0.001605655 0.001403361 32 48 0.000941450 0.000492816 -0.000911799 33 48 0.000153263 -0.000020457 -0.001057179 34 48 -0.000333789 -0.000455471 -0.000041701 35 48 -0.000758655 -0.000090779 -0.000207556 36 48 -0.000341637 0.000022141 -0.001045575 37 48 -0.000022178 -0.000108503 0.000676673 38 52 -0.000640371 -0.000372489 0.001732740 39 52 -0.000474120 0.001063509 0.000138888 40 48 0.000013727 0.000102142 0.000177377 41 52 0.000466313 0.000178271 0.000332803 ------------------------------------------------------------------- Cartesian Forces: Max 0.003721648 RMS 0.001008664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002943347 RMS 0.000500534 Search for a local minimum. Step number 49 out of a maximum of 100 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 48 49 DE= -4.15D-04 DEPred=-6.16D-04 R= 6.75D-01 SS= 1.41D+00 RLast= 1.07D+00 DXNew= 5.0454D+00 3.2060D+00 Trust test= 6.75D-01 RLast= 1.07D+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 0 1 ITU= 0 -1 0 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00148 0.00240 0.00345 0.00433 0.00737 Eigenvalues --- 0.00822 0.00969 0.01121 0.01317 0.01332 Eigenvalues --- 0.01373 0.01436 0.01591 0.01640 0.01726 Eigenvalues --- 0.01764 0.01854 0.01914 0.02283 0.02338 Eigenvalues --- 0.02448 0.02514 0.02659 0.02683 0.02767 Eigenvalues --- 0.02831 0.02899 0.02912 0.03132 0.03594 Eigenvalues --- 0.03897 0.04038 0.04067 0.04513 0.04827 Eigenvalues --- 0.05303 0.05489 0.05634 0.05724 0.06002 Eigenvalues --- 0.06176 0.06325 0.06394 0.06468 0.06507 Eigenvalues --- 0.06620 0.06640 0.06722 0.06803 0.06864 Eigenvalues --- 0.06943 0.07122 0.07222 0.07292 0.07449 Eigenvalues --- 0.07485 0.07564 0.07660 0.07739 0.07758 Eigenvalues --- 0.07829 0.08061 0.08184 0.08238 0.08299 Eigenvalues --- 0.08495 0.08518 0.08656 0.08714 0.09155 Eigenvalues --- 0.09370 0.09681 0.09987 0.10132 0.10252 Eigenvalues --- 0.10718 0.11196 0.11403 0.11649 0.12708 Eigenvalues --- 0.12789 0.13767 0.14045 0.14268 0.14589 Eigenvalues --- 0.15182 0.15830 0.16028 0.16085 0.16266 Eigenvalues --- 0.17022 0.17173 0.20980 0.21924 0.22444 Eigenvalues --- 0.23358 0.24254 0.25061 0.25425 0.25494 Eigenvalues --- 0.25827 0.27646 0.27831 0.28591 0.28740 Eigenvalues --- 0.29001 0.33468 0.36812 0.37055 0.37206 Eigenvalues --- 0.37245 0.37747 0.43443 0.45069 0.55511 Eigenvalues --- 0.64352 0.85597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 RFO step: Lambda=-2.75803045D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.77458 -0.56352 0.78894 Iteration 1 RMS(Cart)= 0.07034261 RMS(Int)= 0.01556834 Iteration 2 RMS(Cart)= 0.01447505 RMS(Int)= 0.00608697 Iteration 3 RMS(Cart)= 0.00080103 RMS(Int)= 0.00604717 Iteration 4 RMS(Cart)= 0.00000894 RMS(Int)= 0.00604717 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00604717 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 11.80696 0.00099 -0.65206 0.17913 -0.48542 11.32155 R2 5.75090 -0.00101 0.00464 0.00200 0.01155 5.76245 R3 5.54473 -0.00047 0.00806 -0.00948 0.00179 5.54652 R4 5.45224 -0.00158 -0.08046 -0.00147 -0.08193 5.37031 R5 5.49064 0.00122 0.01884 0.05090 0.07377 5.56440 R6 2.66629 0.00294 -0.00015 0.00285 0.00270 2.66899 R7 2.64437 0.00041 -0.00144 0.00323 0.00178 2.64615 R8 2.05458 -0.00086 -0.00042 -0.00132 -0.00174 2.05284 R9 5.49125 -0.00093 -0.03153 0.00047 -0.04466 5.44660 R10 5.50330 -0.00173 -0.03215 -0.01238 -0.05952 5.44378 R11 5.49135 -0.00108 -0.02698 -0.00724 -0.04807 5.44329 R12 2.67200 0.00040 0.00088 -0.00285 -0.00197 2.67003 R13 2.80192 0.00116 0.00193 0.00013 0.00206 2.80398 R14 5.48109 -0.00019 -0.01107 0.00427 -0.01038 5.47071 R15 5.47828 -0.00027 -0.01432 0.00398 -0.01350 5.46478 R16 2.64699 -0.00031 0.00000 -0.00096 -0.00095 2.64604 R17 2.05149 -0.00074 -0.00041 -0.00119 -0.00160 2.04989 R18 5.45039 -0.00005 -0.00983 0.00507 -0.00888 5.44151 R19 5.46395 -0.00022 -0.01249 0.00914 -0.00700 5.45694 R20 2.67825 0.00245 -0.00004 0.00516 0.00512 2.68337 R21 2.05285 -0.00051 -0.00031 -0.00033 -0.00064 2.05221 R22 5.45845 0.00000 -0.01016 0.00254 -0.01103 5.44741 R23 5.45269 0.00016 -0.01180 0.00950 -0.00576 5.44693 R24 2.67788 0.00111 -0.00004 0.00254 0.00250 2.68038 R25 3.42844 -0.00126 -0.00082 -0.00385 -0.00467 3.42377 R26 5.42086 0.00020 0.00314 0.00193 0.00855 5.42940 R27 5.41469 0.00063 0.00727 0.00543 0.01642 5.43111 R28 2.05277 -0.00050 -0.00019 -0.00031 -0.00050 2.05228 R29 5.41215 0.00098 0.00204 0.01383 0.01978 5.43194 R30 5.42312 0.00059 0.00238 0.00878 0.01595 5.43907 R31 5.40005 0.00081 0.00314 0.00753 0.01463 5.41468 R32 5.42146 -0.00007 -0.00151 -0.00357 -0.00191 5.41955 R33 2.34884 0.00117 0.00056 0.00032 0.00089 2.34973 R34 2.62862 0.00003 -0.00091 0.00084 -0.00007 2.62855 R35 5.55784 -0.00014 0.00275 -0.00203 0.00402 5.56187 R36 5.42734 0.00037 0.00894 0.00414 0.01761 5.44495 R37 5.53607 0.00114 0.01517 0.00774 0.02550 5.56157 R38 5.44270 -0.00021 0.00347 0.00186 0.00988 5.45258 R39 1.86352 -0.00210 -0.00097 -0.00163 -0.00260 1.86092 R40 5.42644 -0.00021 -0.00156 -0.00275 -0.00399 5.42245 R41 7.65662 -0.00007 0.01570 0.05209 0.07250 7.72912 R42 5.41810 -0.00040 0.00315 0.00090 0.00279 5.42090 R43 5.52876 0.00168 0.01511 0.02536 0.04413 5.57289 R44 5.43634 -0.00035 0.00422 -0.00472 0.00410 5.44044 R45 5.53503 0.00053 0.02130 0.00558 0.02933 5.56436 R46 5.41984 0.00004 0.00103 0.00089 0.00648 5.42632 R47 5.56062 0.00084 0.01260 0.01263 0.02756 5.58818 R48 5.42279 -0.00048 0.00170 -0.00542 0.00079 5.42358 R49 5.54631 0.00094 0.01776 0.00677 0.02794 5.57425 R50 5.43353 -0.00031 0.00191 -0.00529 0.00129 5.43482 R51 5.49925 -0.00090 -0.00855 -0.00199 -0.01196 5.48728 R52 7.61948 0.00057 0.02641 0.03490 0.06627 7.68574 R53 5.45297 -0.00014 0.00128 -0.00255 -0.00249 5.45048 R54 5.46948 -0.00024 -0.00071 0.00239 0.00037 5.46985 R55 5.48120 -0.00037 0.00040 0.00494 0.00533 5.48654 A1 1.41880 -0.00018 -0.00356 -0.00872 -0.01289 1.40591 A2 1.53667 -0.00021 -0.01418 0.00142 -0.01316 1.52351 A3 2.62609 0.00016 0.00027 -0.00925 -0.01000 2.61610 A4 1.52584 -0.00008 -0.00754 -0.01168 -0.02010 1.50574 A5 2.06237 -0.00026 -0.00379 0.01114 0.00617 2.06854 A6 1.22404 0.00039 0.00648 0.00632 0.01351 1.23754 A7 2.04170 0.00026 0.00661 -0.01461 -0.00756 2.03414 A8 1.94831 0.00017 0.01956 0.02859 0.04890 1.99721 A9 2.14946 -0.00013 -0.00907 -0.00141 -0.01197 2.13748 A10 1.72307 -0.00001 0.00176 -0.01821 -0.01604 1.70702 A11 2.09979 -0.00039 -0.00044 -0.00062 -0.00106 2.09873 A12 2.07695 0.00025 -0.00045 0.00004 -0.00041 2.07654 A13 2.10642 0.00014 0.00086 0.00062 0.00149 2.10790 A14 1.20896 0.00034 0.12297 -0.01874 0.10638 1.31535 A15 1.18332 0.00039 0.12732 -0.01420 0.11444 1.29775 A16 1.19577 0.00034 0.12215 -0.00961 0.11462 1.31039 A17 1.88929 0.00031 0.08939 -0.02031 0.10032 1.98961 A18 1.87596 0.00042 0.08925 -0.01499 0.10633 1.98229 A19 1.85806 0.00042 0.09172 -0.01034 0.11254 1.97060 A20 2.09075 0.00082 0.00089 0.00197 0.00288 2.09364 A21 2.06680 -0.00037 -0.00097 -0.00084 -0.00182 2.06498 A22 2.12563 -0.00045 0.00007 -0.00112 -0.00106 2.12457 A23 2.21457 0.00004 -0.01770 0.00888 -0.00917 2.20540 A24 2.24067 -0.00028 -0.02237 -0.00361 -0.02650 2.21418 A25 1.82301 0.00025 0.03430 -0.00727 0.04040 1.86341 A26 2.09616 -0.00069 -0.00069 -0.00083 -0.00157 2.09459 A27 2.08492 0.00010 0.00022 -0.00218 -0.00204 2.08288 A28 2.10192 0.00060 0.00047 0.00340 0.00379 2.10572 A29 2.26374 -0.00007 -0.03088 0.00243 -0.03000 2.23374 A30 2.21429 0.00019 -0.01795 0.00891 -0.00859 2.20571 A31 1.80401 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-1.01090 D162 1.65308 -0.00003 0.00843 -0.00697 0.00317 1.65625 D163 -0.12346 0.00023 0.01826 -0.01351 0.00522 -0.11824 D164 2.22844 0.00052 0.02358 -0.00595 0.02116 2.24960 D165 -2.29843 -0.00040 -0.00569 -0.00768 -0.01637 -2.31480 D166 0.05347 -0.00011 -0.00036 -0.00013 -0.00044 0.05303 D167 -0.58228 0.00010 0.01958 -0.00931 0.01500 -0.56728 D168 1.41838 0.00018 0.02588 -0.00092 0.03221 1.45059 D169 2.24022 0.00000 0.02203 -0.00610 0.02256 2.26278 D170 -2.40291 -0.00008 0.01158 -0.00820 0.00411 -2.39880 D171 -0.40225 0.00000 0.01789 0.00019 0.02132 -0.38093 D172 0.41958 -0.00019 0.01404 -0.00499 0.01167 0.43126 D173 0.15951 0.00014 0.03898 -0.01047 0.03233 0.19184 D174 1.72202 -0.00013 0.00860 -0.00353 0.00176 1.72378 D175 0.57703 0.00011 -0.00566 -0.00011 -0.01058 0.56645 D176 -1.48567 0.00014 -0.01578 0.00643 -0.01664 -1.50231 D177 -2.29139 0.00036 -0.01359 0.01355 -0.00656 -2.29795 D178 2.41473 0.00023 -0.00298 -0.00078 -0.00428 2.41046 D179 0.35203 0.00026 -0.01310 0.00576 -0.01034 0.34169 D180 -0.45369 0.00048 -0.01091 0.01287 -0.00026 -0.45395 D181 -0.16844 -0.00053 -0.02837 0.00384 -0.02848 -0.19692 D182 -1.69535 -0.00042 -0.01268 -0.00745 -0.01740 -1.71276 D183 -0.57954 0.00002 0.00963 0.00020 0.01551 -0.56403 D184 2.29735 -0.00052 0.01071 -0.01031 0.00606 2.30341 D185 -2.41619 -0.00006 0.00625 0.00144 0.00985 -2.40634 D186 0.46070 -0.00060 0.00734 -0.00907 0.00040 0.46110 D187 0.14080 0.00005 0.04413 -0.02335 0.02479 0.16559 D188 1.69791 -0.00028 0.01592 -0.01742 -0.00501 1.69290 D189 0.54674 0.00001 -0.00273 -0.00334 -0.01096 0.53578 D190 -1.46067 0.00006 -0.01482 0.00718 -0.01488 -1.47555 D191 -2.28036 0.00023 -0.01032 0.01297 -0.00391 -2.28427 D192 2.38980 0.00008 -0.00126 -0.00712 -0.00889 2.38092 D193 0.38240 0.00013 -0.01335 0.00339 -0.01281 0.36958 D194 -0.43729 0.00030 -0.00885 0.00918 -0.00183 -0.43913 D195 -0.17420 -0.00009 -0.03314 0.01059 -0.02648 -0.20068 D196 -1.70170 -0.00005 -0.01406 -0.00049 -0.01160 -1.71330 D197 -0.02433 -0.00004 0.00714 0.00944 0.01672 -0.00760 D198 2.31050 0.00029 0.01997 0.00923 0.03246 2.34296 D199 -2.31430 -0.00048 -0.01753 -0.00365 -0.02460 -2.33890 D200 0.02053 -0.00015 -0.00470 -0.00386 -0.00886 0.01167 D201 1.18137 -0.00001 0.00035 -0.00081 -0.00038 1.18100 D202 -1.67854 0.00019 -0.00908 0.00596 -0.00484 -1.68338 Item Value Threshold Converged? Maximum Force 0.002943 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.463031 0.001800 NO RMS Displacement 0.068350 0.001200 NO Predicted change in Energy=-1.019368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.034277 -0.933325 1.740631 2 6 0 0.318630 0.892203 -3.459779 3 52 0 0.878498 0.750311 7.417386 4 6 0 1.213002 0.518336 -4.486962 5 48 0 3.522410 0.505766 6.296186 6 6 0 2.021990 -0.630010 -4.334703 7 48 0 -0.707751 2.842544 6.232078 8 6 0 1.937311 -1.396397 -3.165900 9 48 0 -0.529972 -1.755351 7.604300 10 6 0 1.034887 -1.028571 -2.133098 11 52 0 3.014114 -0.858134 1.756406 12 6 0 0.227521 0.126927 -2.290659 13 52 0 -1.496294 1.585345 1.375145 14 16 0 0.936607 -2.088908 -0.667294 15 52 0 -1.297040 -3.345821 2.861212 16 6 0 1.269886 1.356349 -5.710138 17 52 0 5.010700 2.585828 4.940013 18 8 0 0.596653 2.380865 -5.918054 19 52 0 5.176812 -1.865730 6.255065 20 8 0 2.177547 0.879862 -6.650303 21 48 0 4.093980 -2.723355 3.656311 22 1 0 -0.290223 1.782341 -3.590280 23 48 0 3.923710 1.809837 2.317267 24 1 0 2.704966 -0.908324 -5.130179 25 1 0 2.555996 -2.280261 -3.041908 26 52 0 -3.573611 2.967818 5.981461 27 52 0 0.287892 5.147193 4.805177 28 1 0 -0.467040 0.418492 -1.508347 29 52 0 0.630133 -4.394244 7.611106 30 52 0 -3.382580 -2.163436 7.538952 31 1 0 2.183580 1.458367 -7.447194 32 48 0 0.279135 3.665259 2.260759 33 48 0 -3.527399 1.518783 3.413380 34 48 0 -3.357219 -2.368743 4.596450 35 48 0 0.600228 -4.528908 4.657188 36 48 0 3.031204 4.546678 4.205980 37 48 0 3.346676 -4.039518 6.755736 38 52 0 2.923067 4.264299 1.220321 39 52 0 3.298095 -5.444569 4.098143 40 48 0 -4.483256 0.289513 6.517758 41 52 0 -5.483569 -0.558313 3.835385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.522804 0.000000 3 Te 5.991105 10.892489 0.000000 4 C 6.515054 1.412367 11.911306 0.000000 5 Cd 5.956012 10.275816 2.882215 11.027683 0.000000 6 C 6.421053 2.446234 11.887997 1.412920 10.796159 7 Cd 5.906254 9.939284 2.880725 11.135036 4.833105 8 C 5.308073 2.818543 10.850594 2.436398 9.780686 9 Cd 5.941722 11.408046 2.880462 12.426030 4.821370 10 C 4.019696 2.441819 9.715998 2.822290 8.921591 11 Te 3.049359 6.126818 6.260563 6.642162 4.767409 12 C 4.176598 1.400282 9.749796 2.438877 9.205092 13 Te 2.935093 5.210651 6.545655 6.545463 7.111225 14 S 2.841846 4.131209 8.568932 4.632923 7.868212 15 Te 2.944556 7.779856 6.501537 8.673389 7.061223 16 C 7.903000 2.486853 13.147333 1.483800 12.245374 17 Te 6.933417 9.769360 5.155734 10.371349 2.894974 18 O 8.368834 2.887304 13.437712 2.428358 12.698965 19 Te 6.957366 11.206530 5.164317 11.695585 2.891838 20 O 8.864964 3.692582 14.128134 2.396058 13.021527 21 Cd 4.890455 8.829738 6.045772 9.226131 4.209851 22 H 5.988235 1.086315 11.117540 2.159035 10.672770 23 Cd 4.850063 6.871166 6.033832 7.437301 4.206357 24 H 7.396763 3.424431 12.787824 2.162185 11.542516 25 H 5.603251 3.904478 11.017949 3.424027 9.792645 26 Te 6.762429 10.420880 5.176919 11.768581 7.517597 27 Te 6.816739 9.295988 5.148303 10.422379 5.850476 28 H 3.545497 2.156332 9.032679 3.421206 8.765504 29 Te 6.847035 12.272247 5.154188 13.070441 5.839895 30 Te 6.807704 12.000332 5.163475 13.150432 7.506530 31 H 9.749626 4.438249 14.938552 3.254022 13.841258 32 Cd 4.638505 6.357354 5.953735 7.503797 6.065138 33 Cd 4.583974 7.900941 6.002877 9.267561 7.683526 34 Cd 4.610648 9.436550 5.968875 10.570266 7.647300 35 Cd 4.673020 9.764881 5.963747 10.462582 6.047594 36 Cd 6.745781 8.914993 5.418458 9.751955 4.575939 37 Cd 6.799306 11.740855 5.428825 12.317664 4.571834 38 Te 6.002658 6.329096 7.411612 7.037729 6.344304 39 Te 6.083904 10.303110 7.432924 10.658700 6.347298 40 Cd 6.641512 11.089301 5.456195 12.393690 8.011650 41 Te 5.850078 9.433395 7.417488 10.736140 9.396567 6 7 8 9 10 6 C 0.000000 7 Cd 11.452815 0.000000 8 C 1.400222 10.643634 0.000000 9 Cd 12.260453 4.801586 11.055023 0.000000 10 C 2.445463 9.380750 1.419980 9.889080 0.000000 11 Te 6.175594 6.897748 5.067378 6.896623 4.367451 12 C 2.823330 8.993683 2.451519 10.100840 1.418394 13 Te 7.063178 5.078597 6.426625 7.134171 5.054424 14 S 4.093450 8.638544 2.779210 8.407222 1.811782 15 Te 8.376920 7.071482 7.112478 5.061114 5.979185 16 C 2.530436 12.195751 3.807390 13.791172 4.305611 17 Te 10.261304 5.868221 9.539898 7.526175 8.882560 18 O 3.688353 12.228668 4.862039 14.185613 5.112944 19 Te 11.118593 7.536342 9.973426 5.865152 9.392425 20 O 2.768738 13.346639 4.168949 14.746820 5.035169 21 Cd 8.516546 7.789122 7.276991 6.156670 6.763697 22 H 3.423439 9.888228 3.904662 11.742715 3.432277 23 Cd 7.336082 6.151638 6.655137 7.778082 6.017276 24 H 1.084756 12.442528 2.164694 13.166215 3.433091 25 H 2.163287 11.086116 1.085984 11.096867 2.169432 26 Te 12.275112 2.879524 11.536501 5.848561 10.151623 27 Te 10.950826 2.887691 10.444004 7.493270 9.318676 28 H 3.909337 8.114687 3.438344 9.368559 2.177175 29 Te 12.601948 7.487506 11.262311 2.882645 10.317029 30 Te 13.135618 5.824299 11.978457 2.882391 10.693479 31 H 3.751670 14.049847 5.151680 15.628142 5.978627 32 Cd 8.061452 4.173988 7.603850 7.654482 6.473730 33 Cd 9.769638 4.200930 9.035942 6.104779 7.620163 34 Cd 10.569986 6.070623 9.446247 4.173337 8.146992 35 Cd 9.903379 7.650450 8.532357 4.201838 7.651749 36 Cd 10.037922 4.581368 9.532123 7.996632 8.674825 37 Cd 11.678073 8.004708 10.363940 4.578851 9.665482 38 Te 7.458183 6.349956 7.228702 9.429468 6.544090 39 Te 9.793943 9.448635 8.426491 6.368482 7.965646 40 Cd 12.686200 4.566620 11.740494 4.581538 10.345267 41 Te 11.094544 6.333909 10.236691 6.338434 8.850661 11 12 13 14 15 11 Te 0.000000 12 C 5.011404 0.000000 13 Te 5.143901 4.305419 0.000000 14 S 3.421280 2.836907 4.857025 0.000000 15 Te 5.098552 6.397346 5.154076 4.361119 0.000000 16 C 7.980949 3.780323 7.609562 6.116465 10.107797 17 Te 5.097312 9.011526 7.486669 8.360220 8.904688 18 O 8.673671 4.286548 7.629157 6.903978 10.651597 19 Te 5.092195 10.074501 8.958453 8.120850 7.457860 20 O 8.625151 4.834874 8.854525 6.793373 10.972605 21 Cd 2.873117 7.644610 7.417532 5.391205 5.484774 22 H 6.817463 2.167365 5.113595 5.003551 8.302618 23 Cd 2.874022 6.142229 5.505854 5.747226 7.357508 24 H 6.893702 3.907985 8.135613 4.943502 9.263895 25 H 5.025548 3.432306 7.132623 2.880595 7.129384 26 Te 8.711321 9.536626 5.238762 9.493076 7.401404 27 Te 7.265758 8.692388 5.256919 9.095599 8.855637 28 H 4.940326 1.086019 3.276497 2.994102 5.826834 29 Te 7.243270 10.892568 8.897437 8.598861 5.232082 30 Te 8.721201 10.719135 7.456806 9.273802 5.256308 31 H 9.526921 5.673513 9.559877 7.752751 11.893619 32 Cd 5.309949 5.765228 2.874457 6.489699 7.211110 33 Cd 7.154487 6.969415 2.878233 7.042349 5.379941 34 Cd 7.137344 8.155428 5.429057 6.798695 2.865323 35 Cd 5.264595 8.371874 7.249228 5.866588 2.867900 36 Cd 5.934029 8.342731 6.105846 8.495125 9.101299 37 Cd 5.935074 10.436745 9.167562 8.044544 6.100216 38 Te 5.151213 6.058943 5.170253 6.918985 8.855267 39 Te 5.157496 9.015918 8.934236 6.288599 5.200962 40 Cd 8.955340 9.990298 6.086673 9.308961 6.061184 41 Te 8.753437 8.403245 5.152322 7.989712 5.123109 16 17 18 19 20 16 C 0.000000 17 Te 11.354780 0.000000 18 O 1.243424 11.722774 0.000000 19 Te 12.992766 4.644709 13.681968 0.000000 20 O 1.390970 12.052904 2.299657 13.530794 0.000000 21 Cd 10.599522 5.538564 11.399685 2.943054 11.085224 22 H 2.666311 10.075280 2.561897 11.837555 4.033373 23 Cd 8.466857 2.943213 8.900331 5.530489 9.183205 24 H 2.743091 10.905699 3.985535 11.689757 2.405527 25 H 4.690253 9.665167 5.816987 9.668206 4.811457 26 Te 12.757343 8.655687 12.622760 10.000398 14.035556 27 Te 11.220814 5.374355 11.078610 8.670917 12.369678 28 H 4.642364 8.734091 4.942456 9.866170 5.800553 29 Te 14.523573 8.662881 15.130810 5.376293 15.283928 30 Te 14.476627 9.987850 14.750457 8.660265 15.540644 31 H 1.965351 12.755653 2.389060 14.413916 0.984754 32 Cd 8.357503 5.543580 8.285136 8.398426 9.527299 33 Cd 10.309167 8.738897 10.238489 9.761833 11.585868 34 Cd 11.895889 9.730770 12.196175 8.708256 12.948997 35 Cd 11.940106 8.375662 12.632526 5.530900 12.633371 36 Cd 10.564556 2.881344 10.635500 7.065505 11.490568 37 Cd 13.741414 7.068312 14.470967 2.885381 14.327911 38 Te 7.695482 4.583840 7.740538 8.246531 8.599821 39 Te 12.106548 8.254032 12.994591 4.581483 12.521308 40 Cd 13.555745 9.894318 13.595170 9.901060 14.768636 41 Te 11.848718 11.010700 11.863282 11.009447 13.065630 21 22 23 24 25 21 Cd 0.000000 22 H 9.593520 0.000000 23 Cd 4.729890 7.256521 0.000000 24 H 9.078882 4.310699 8.021109 0.000000 25 H 6.886789 4.990633 6.878976 2.503054 0.000000 26 Te 9.827905 10.188435 8.424788 13.338423 12.105189 27 Te 8.817694 9.063120 5.526917 11.883721 11.040295 28 H 7.572833 2.495154 5.987475 4.993969 4.332877 29 Te 5.516386 12.824520 8.795624 13.371496 11.030167 30 Te 8.443184 12.206213 9.820120 14.111711 12.134040 31 H 12.017665 4.593522 9.924530 3.352854 5.789869 32 Cd 7.570666 6.172860 4.090074 9.023761 8.285625 33 Cd 8.725833 7.720105 7.536922 10.850143 9.649413 34 Cd 7.518643 9.677836 8.698686 11.553797 9.660148 35 Cd 4.058088 10.423315 7.529970 10.645707 8.255756 36 Cd 7.367836 8.913759 3.442978 10.817917 9.968190 37 Cd 3.449229 12.416164 7.365319 12.308174 9.985689 38 Te 7.492156 6.295016 2.868616 8.193439 7.818734 39 Te 2.869435 11.145228 7.495954 10.300060 7.844991 40 Cd 9.530699 11.044568 9.520114 13.739715 12.146687 41 Te 9.820842 9.358953 9.818845 12.147261 10.718996 26 27 28 29 30 26 Te 0.000000 27 Te 4.587431 0.000000 28 H 8.499828 7.924086 0.000000 29 Te 8.632911 9.951351 10.369698 0.000000 30 Te 5.365821 8.625032 9.849891 4.591686 0.000000 31 H 14.688515 12.935288 6.586124 16.230178 16.391588 32 Cd 5.401268 2.944532 5.030352 9.680134 8.674166 33 Cd 2.949047 5.445999 5.899139 8.358819 5.531731 34 Cd 5.517605 8.355818 7.306871 5.393495 2.949765 35 Cd 8.681908 9.682272 7.976819 2.957138 5.455528 36 Cd 7.019168 2.871484 7.869764 9.864082 9.862604 37 Cd 9.878898 9.877069 10.134760 2.870033 7.029651 38 Te 8.158195 4.535951 5.807641 11.003184 11.000094 39 Te 11.024313 11.033886 8.943403 4.534547 8.199782 40 Cd 2.878956 7.020957 8.975800 7.019952 2.875983 41 Te 4.548317 8.173314 7.394267 8.145416 4.550493 31 32 33 34 35 31 H 0.000000 32 Cd 10.136155 0.000000 33 Cd 12.270738 4.519468 0.000000 34 Cd 13.798427 7.422109 4.067121 0.000000 35 Cd 13.596710 8.543438 7.426906 4.509035 0.000000 36 Cd 12.085222 3.483485 7.267162 9.422711 9.406354 37 Cd 15.274252 9.432826 9.450870 7.238523 3.490900 38 Te 9.140345 2.903746 7.345467 9.738455 9.722558 39 Te 13.497685 9.771339 9.774688 7.348621 2.903351 40 Cd 15.518789 7.224823 3.473029 3.467809 7.247117 41 Te 13.789444 7.316199 2.884271 2.894519 7.311196 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.962340 0.000000 38 Te 3.000932 9.988676 0.000000 39 Te 9.995393 3.006548 10.133343 0.000000 40 Cd 8.940631 8.950137 9.935562 9.964118 0.000000 41 Te 9.934770 9.930784 10.038311 10.052968 2.985726 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 0.780173 -0.058984 2.478768 2 6 0 5.456281 -0.754504 5.333872 3 52 0 -1.404090 -0.081695 -3.099925 4 6 0 6.230961 0.193253 6.038434 5 48 0 0.216621 2.297686 -2.962060 6 6 0 5.707662 1.479901 6.297354 7 48 0 0.087947 -2.532161 -2.839884 8 6 0 4.422086 1.815107 5.855140 9 48 0 -3.724430 0.004422 -1.395323 10 6 0 3.636624 0.863623 5.152238 11 52 0 2.040837 2.514808 1.437177 12 6 0 4.168651 -0.425378 4.892882 13 52 0 2.073376 -2.613675 1.833826 14 16 0 1.962786 1.341907 4.650178 15 52 0 -2.021138 0.114288 3.369296 16 6 0 7.587107 -0.203276 6.491527 17 52 0 3.042749 2.486375 -3.560618 18 8 0 8.119755 -1.310395 6.300010 19 52 0 -0.642025 4.936929 -2.149748 20 8 0 8.244184 0.809705 7.182117 21 48 0 0.034688 4.422230 0.667824 22 1 0 5.877244 -1.736360 5.136820 23 48 0 3.786509 1.925786 -0.768653 24 1 0 6.311049 2.199821 6.839881 25 1 0 4.013344 2.802083 6.050508 26 52 0 -0.817736 -5.055411 -1.788883 27 52 0 2.908711 -2.882152 -3.349352 28 1 0 3.577732 -1.162199 4.356834 29 52 0 -4.986546 2.358377 -0.311071 30 52 0 -5.092078 -2.230611 -0.194347 31 1 0 9.136516 0.508010 7.469285 32 48 0 3.573406 -2.154127 -0.574748 33 48 0 -0.094323 -4.297492 0.967765 34 48 0 -3.324422 -2.135531 2.165201 35 48 0 -3.187585 2.369572 2.035901 36 48 0 4.001324 -0.228418 -3.445845 37 48 0 -3.116402 4.494151 -0.733121 38 52 0 5.692906 -0.208504 -0.967187 39 52 0 -2.344726 5.147186 2.098379 40 48 0 -3.275455 -4.449011 -0.417648 41 52 0 -2.505522 -4.898965 2.431791 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0100903 0.0096089 0.0079460 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3885.0614287989 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15821 LenP2D= 42074. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7595 S= 0.5047 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) = -1160.85411843 A.U. after 15 cycles Convg = 0.8742D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7596 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7596, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15821 LenP2D= 42074. 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 0.000919046 -0.000828412 -0.000694549 2 6 -0.001015686 0.000892431 0.001563033 3 52 0.000317402 0.000674874 0.001996174 4 6 0.000194871 -0.000171139 -0.000280067 5 48 -0.000110857 -0.000166687 -0.000690372 6 6 0.001218297 -0.001102925 -0.000319545 7 48 0.000278635 -0.000342903 -0.000518604 8 6 -0.000147090 -0.000439355 -0.000651565 9 48 -0.000034204 -0.000004244 -0.000835250 10 6 0.000424360 -0.000211080 0.000871866 11 52 -0.000925999 0.000090221 -0.000786783 12 6 -0.000457679 0.000619699 -0.000137500 13 52 -0.000015494 -0.000142061 0.000069925 14 16 -0.000541603 0.000652364 0.000118178 15 52 -0.000007560 -0.000064262 -0.000542316 16 6 0.000673291 0.000031649 -0.001144161 17 52 -0.000028520 0.000125924 0.000095559 18 8 -0.000372343 0.000387825 0.000093698 19 52 -0.000171327 -0.000145289 0.000386403 20 8 -0.000164941 0.000452467 -0.000342499 21 48 -0.000174555 0.000150508 0.000101876 22 1 -0.000184332 -0.000471976 -0.000022813 23 48 -0.000052297 -0.000304989 0.000314461 24 1 -0.000051936 -0.000035440 0.000198992 25 1 -0.000103134 0.000212468 -0.000037311 26 52 -0.000089230 -0.000066527 0.000196477 27 52 -0.000072532 -0.000084995 0.000139222 28 1 0.000139057 -0.000074141 -0.000069046 29 52 0.000198479 -0.000010924 0.000065517 30 52 -0.000071372 0.000094104 0.000093226 31 1 -0.000062696 -0.000449717 0.000937554 32 48 0.000362188 -0.000125123 -0.000286392 33 48 0.000233280 0.000076931 -0.000188765 34 48 0.000169820 -0.000058223 -0.000034590 35 48 0.000207900 0.000206140 0.000093926 36 48 -0.000255684 -0.000259750 -0.000151521 37 48 -0.000292099 0.000114166 -0.000681249 38 52 -0.000107165 0.000047182 0.000469715 39 52 -0.000203129 0.000688639 0.000560125 40 48 0.000271971 -0.000008743 -0.000212239 41 52 0.000104866 0.000051312 0.000261211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001996174 RMS 0.000470105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001637427 RMS 0.000242462 Search for a local minimum. Step number 50 out of a maximum of 100 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 48 49 50 DE= -4.23D-04 DEPred=-1.02D-04 R= 4.15D+00 SS= 1.41D+00 RLast= 1.01D+00 DXNew= 5.0454D+00 3.0153D+00 Trust test= 4.15D+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 0 ITU= 1 0 -1 0 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00137 0.00231 0.00343 0.00432 0.00720 Eigenvalues --- 0.00819 0.00956 0.01111 0.01313 0.01335 Eigenvalues --- 0.01370 0.01425 0.01585 0.01608 0.01719 Eigenvalues --- 0.01746 0.01847 0.01909 0.02273 0.02289 Eigenvalues --- 0.02442 0.02498 0.02638 0.02654 0.02725 Eigenvalues --- 0.02817 0.02878 0.02911 0.03084 0.03325 Eigenvalues --- 0.03760 0.03881 0.03948 0.04383 0.04618 Eigenvalues --- 0.05199 0.05451 0.05615 0.05633 0.05868 Eigenvalues --- 0.06214 0.06256 0.06364 0.06451 0.06552 Eigenvalues --- 0.06634 0.06666 0.06721 0.06814 0.06862 Eigenvalues --- 0.06940 0.07175 0.07211 0.07318 0.07439 Eigenvalues --- 0.07475 0.07578 0.07661 0.07723 0.07755 Eigenvalues --- 0.07783 0.08035 0.08172 0.08229 0.08287 Eigenvalues --- 0.08490 0.08511 0.08519 0.08670 0.09141 Eigenvalues --- 0.09443 0.09612 0.09850 0.10071 0.10123 Eigenvalues --- 0.10769 0.11309 0.11755 0.11942 0.12771 Eigenvalues --- 0.13116 0.14112 0.14389 0.14869 0.15129 Eigenvalues --- 0.15211 0.15833 0.16027 0.16091 0.16265 Eigenvalues --- 0.16944 0.17361 0.20962 0.21914 0.22217 Eigenvalues --- 0.23357 0.24216 0.25057 0.25407 0.25448 Eigenvalues --- 0.25804 0.27674 0.27709 0.28598 0.28763 Eigenvalues --- 0.28945 0.33475 0.36749 0.37055 0.37202 Eigenvalues --- 0.37245 0.37713 0.43047 0.44521 0.55066 Eigenvalues --- 0.63160 0.84917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 RFO step: Lambda=-8.95203351D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14595 0.69374 -1.03923 0.19953 Iteration 1 RMS(Cart)= 0.02837418 RMS(Int)= 0.01331233 Iteration 2 RMS(Cart)= 0.01669921 RMS(Int)= 0.00253380 Iteration 3 RMS(Cart)= 0.00143486 RMS(Int)= 0.00231236 Iteration 4 RMS(Cart)= 0.00000464 RMS(Int)= 0.00231235 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00231235 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 11.32155 0.00086 0.44264 0.04250 0.48122 11.80277 R2 5.76245 -0.00088 -0.00380 -0.00523 -0.00662 5.75583 R3 5.54652 -0.00024 -0.00263 -0.00197 -0.00252 5.54400 R4 5.37031 -0.00092 -0.02841 -0.00443 -0.03284 5.33747 R5 5.56440 -0.00049 -0.00822 0.00222 -0.00385 5.56055 R6 2.66899 0.00164 0.00036 0.00242 0.00278 2.67176 R7 2.64615 -0.00060 -0.00250 0.00122 -0.00128 2.64487 R8 2.05284 -0.00028 -0.00040 -0.00072 -0.00112 2.05172 R9 5.44660 -0.00010 0.00932 0.00357 0.00789 5.45449 R10 5.44378 -0.00022 0.00317 0.00475 0.00251 5.44629 R11 5.44329 -0.00004 0.00331 0.00657 0.00505 5.44834 R12 2.67003 0.00123 0.00348 -0.00195 0.00153 2.67156 R13 2.80398 0.00061 0.00136 0.00058 0.00194 2.80591 R14 5.47071 -0.00020 0.00540 -0.00254 0.00148 5.47218 R15 5.46478 -0.00029 0.00563 -0.00396 0.00035 5.46514 R16 2.64604 -0.00022 0.00008 -0.00010 -0.00002 2.64602 R17 2.04989 -0.00017 -0.00004 -0.00081 -0.00085 2.04904 R18 5.44151 -0.00010 0.00735 -0.00197 0.00391 5.44543 R19 5.45694 -0.00027 0.00710 -0.00294 0.00286 5.45980 R20 2.68337 0.00054 -0.00151 0.00209 0.00058 2.68395 R21 2.05221 -0.00023 -0.00061 -0.00025 -0.00086 2.05135 R22 5.44741 -0.00017 0.00433 -0.00244 0.00073 5.44814 R23 5.44693 -0.00011 0.00754 -0.00282 0.00347 5.45040 R24 2.68038 0.00040 -0.00080 0.00193 0.00113 2.68150 R25 3.42377 -0.00075 -0.00142 -0.00024 -0.00166 3.42211 R26 5.42940 -0.00012 -0.00325 -0.00027 -0.00228 5.42712 R27 5.43111 -0.00013 0.00156 -0.00182 0.00081 5.43192 R28 2.05228 -0.00016 -0.00007 -0.00073 -0.00080 2.05148 R29 5.43194 -0.00005 0.00172 -0.00068 0.00223 5.43416 R30 5.43907 -0.00021 -0.00014 -0.00336 -0.00212 5.43695 R31 5.41468 -0.00012 0.00625 -0.00201 0.00570 5.42038 R32 5.41955 -0.00017 0.00377 -0.00306 0.00188 5.42143 R33 2.34973 0.00050 0.00087 -0.00015 0.00072 2.35045 R34 2.62855 -0.00055 -0.00271 0.00187 -0.00085 2.62770 R35 5.56187 -0.00014 -0.00433 -0.00064 -0.00419 5.55768 R36 5.44495 0.00001 -0.00376 -0.00053 -0.00256 5.44239 R37 5.56157 -0.00024 -0.00153 0.00199 0.00150 5.56306 R38 5.45258 -0.00021 -0.00345 -0.00381 -0.00552 5.44706 R39 1.86092 -0.00102 -0.00113 -0.00104 -0.00216 1.85875 R40 5.42245 -0.00037 -0.00151 -0.00194 -0.00361 5.41884 R41 7.72912 -0.00031 -0.03751 0.00312 -0.03316 7.69596 R42 5.42090 -0.00002 -0.00128 0.00213 0.00030 5.42120 R43 5.57289 -0.00007 -0.00070 0.00356 0.00419 5.57708 R44 5.44044 -0.00015 -0.00485 -0.00328 -0.00625 5.43419 R45 5.56436 -0.00010 0.00342 0.00034 0.00439 5.56875 R46 5.42632 -0.00008 -0.00665 -0.00280 -0.00769 5.41863 R47 5.58818 -0.00039 -0.00618 0.00045 -0.00495 5.58323 R48 5.42358 -0.00022 -0.00436 -0.00563 -0.00822 5.41536 R49 5.57425 -0.00009 -0.00875 0.00066 -0.00700 5.56725 R50 5.43482 -0.00011 -0.00270 -0.00299 -0.00378 5.43104 R51 5.48728 -0.00020 -0.00146 -0.00225 -0.00429 5.48300 R52 7.68574 -0.00002 -0.00964 0.00686 -0.00156 7.68418 R53 5.45048 0.00000 0.00216 -0.00029 0.00130 5.45178 R54 5.46985 -0.00007 0.00333 0.00251 0.00524 5.47509 R55 5.48654 -0.00048 -0.00078 -0.00006 -0.00107 5.48547 A1 1.40591 0.00005 -0.02415 0.00051 -0.02372 1.38220 A2 1.52351 0.00000 -0.01812 -0.00038 -0.01864 1.50487 A3 2.61610 0.00015 -0.01913 0.00151 -0.01653 2.59957 A4 1.50574 0.00013 -0.00769 0.00060 -0.00742 1.49832 A5 2.06854 -0.00017 -0.01654 0.00024 -0.01800 2.05054 A6 1.23754 0.00011 0.00082 0.00206 0.00338 1.24092 A7 2.03414 0.00019 -0.00102 -0.00061 -0.00276 2.03139 A8 1.99721 -0.00013 0.01303 0.00193 0.01399 2.01120 A9 2.13748 0.00004 0.00551 0.00061 0.00413 2.14161 A10 1.70702 -0.00011 0.02764 -0.00451 0.02339 1.73042 A11 2.09873 -0.00026 -0.00028 -0.00079 -0.00108 2.09765 A12 2.07654 0.00026 -0.00027 0.00019 -0.00008 2.07645 A13 2.10790 0.00000 0.00059 0.00060 0.00118 2.10908 A14 1.31535 -0.00011 -0.03992 -0.00672 -0.04619 1.26915 A15 1.29775 -0.00013 -0.04318 -0.00549 -0.04852 1.24924 A16 1.31039 -0.00021 -0.04813 -0.00691 -0.05461 1.25578 A17 1.98961 -0.00013 -0.04724 -0.00573 -0.04157 1.94804 A18 1.98229 -0.00007 -0.04885 -0.00529 -0.04316 1.93913 A19 1.97060 -0.00016 -0.05312 -0.00467 -0.04691 1.92368 A20 2.09364 0.00023 0.00049 0.00166 0.00214 2.09578 A21 2.06498 -0.00014 0.00016 -0.00098 -0.00082 2.06416 A22 2.12457 -0.00009 -0.00065 -0.00068 -0.00132 2.12325 A23 2.20540 0.00009 0.00643 0.00216 0.00925 2.21465 A24 2.21418 -0.00005 0.01093 -0.00027 0.01064 2.22482 A25 1.86341 -0.00005 -0.02249 -0.00170 -0.01981 1.84360 A26 2.09459 -0.00048 -0.00133 -0.00082 -0.00213 2.09246 A27 2.08288 0.00037 0.00093 -0.00004 0.00094 2.08382 A28 2.10572 0.00012 0.00028 0.00086 0.00119 2.10691 A29 2.23374 0.00008 0.01453 0.00066 0.01530 2.24904 A30 2.20571 0.00011 0.00811 0.00281 0.01242 2.21813 A31 1.83944 -0.00018 -0.02672 -0.00290 -0.02498 1.81446 A32 2.09877 0.00008 -0.00082 0.00100 0.00016 2.09892 A33 2.10170 -0.00007 -0.00004 -0.00022 -0.00026 2.10145 A34 2.08270 -0.00002 0.00088 -0.00077 0.00012 2.08282 A35 2.21392 0.00003 0.01010 0.00182 0.01170 2.22561 A36 2.22132 0.00011 0.01351 0.00225 0.01638 2.23770 A37 1.84287 -0.00012 -0.02652 -0.00308 -0.02498 1.81789 A38 2.08515 0.00046 0.00222 -0.00053 0.00168 2.08684 A39 2.06158 0.00017 -0.00270 0.00143 -0.00128 2.06030 A40 2.13621 -0.00064 0.00044 -0.00092 -0.00048 2.13573 A41 1.94244 -0.00010 0.00903 0.00143 0.01117 1.95360 A42 1.91802 0.00024 0.02058 0.00038 0.02161 1.93963 A43 1.93334 -0.00045 -0.01078 -0.00597 -0.01728 1.91606 A44 2.09547 -0.00003 -0.00024 -0.00051 -0.00074 2.09473 A45 2.09015 0.00008 -0.00001 0.00087 0.00085 2.09100 A46 2.09755 -0.00005 0.00023 -0.00033 -0.00010 2.09745 A47 1.84928 0.00005 0.00969 0.00036 0.01054 1.85982 A48 1.81675 -0.00001 0.00411 -0.00017 0.00517 1.82192 A49 1.80742 -0.00012 -0.01145 -0.00322 -0.01455 1.79287 A50 2.05563 -0.00080 -0.00806 -0.00028 -0.00835 2.04728 A51 1.83322 -0.00003 -0.00290 -0.00070 -0.00256 1.83066 A52 1.86774 -0.00014 -0.00230 -0.00071 -0.00264 1.86510 A53 1.81016 -0.00025 -0.01576 -0.00466 -0.02076 1.78940 A54 2.19251 -0.00015 -0.00130 0.00013 -0.00116 2.19135 A55 1.97005 -0.00017 -0.00017 0.00071 0.00054 1.97059 A56 2.12062 0.00033 0.00148 -0.00085 0.00063 2.12125 A57 1.60895 -0.00004 0.01525 -0.00053 0.01300 1.62195 A58 1.82877 -0.00015 0.00144 -0.00416 -0.00162 1.82715 A59 1.26473 -0.00007 -0.00365 0.00353 -0.00044 1.26428 A60 1.61185 -0.00013 0.01971 -0.00201 0.01532 1.62717 A61 1.82604 0.00000 0.00426 -0.00296 0.00195 1.82799 A62 1.26643 -0.00009 -0.00308 0.00201 -0.00097 1.26546 A63 1.92807 -0.00032 -0.00316 0.00243 -0.00073 1.92734 A64 2.13296 0.00039 -0.00222 0.00472 0.00453 2.13749 A65 2.23095 0.00012 -0.00148 -0.00074 -0.00390 2.22705 A66 1.81568 -0.00047 0.00335 -0.00509 -0.00187 1.81381 A67 2.13594 0.00027 0.00421 0.00284 0.00830 2.14424 A68 1.70763 -0.00018 -0.00925 -0.00040 -0.00999 1.69764 A69 2.22592 0.00022 -0.00729 0.00107 -0.00677 2.21915 A70 1.79446 0.00006 0.00102 -0.00018 0.00176 1.79622 A71 1.81728 -0.00055 0.00224 -0.00420 -0.00228 1.81500 A72 1.60962 0.00001 0.01778 -0.00108 0.01466 1.62428 A73 1.83152 -0.00010 0.00424 -0.00371 0.00163 1.83315 A74 1.27663 -0.00005 -0.00172 0.00177 -0.00027 1.27636 A75 1.59509 0.00007 0.01809 0.00084 0.01711 1.61220 A76 1.83963 -0.00013 0.00136 -0.00433 -0.00180 1.83782 A77 1.28416 -0.00009 -0.00243 0.00190 -0.00050 1.28366 A78 1.60606 -0.00005 0.02273 -0.00213 0.01847 1.62453 A79 1.84115 -0.00009 0.00730 -0.00482 0.00325 1.84440 A80 1.28439 -0.00008 0.00142 0.00131 0.00339 1.28777 A81 1.59476 0.00001 0.01774 -0.00076 0.01521 1.60997 A82 1.84009 -0.00014 0.00438 -0.00522 0.00014 1.84023 A83 1.27495 0.00000 -0.00046 0.00338 0.00295 1.27790 A84 1.79917 -0.00002 0.00615 -0.00109 0.00486 1.80403 A85 2.25523 -0.00002 -0.00007 0.00069 0.00160 2.25683 A86 2.21589 0.00049 0.00266 0.00171 0.00413 2.22001 A87 1.78618 0.00004 -0.00262 0.00130 -0.00097 1.78520 A88 1.77530 -0.00049 0.00024 -0.00243 -0.00286 1.77245 A89 2.23492 0.00009 0.00452 0.00290 0.00861 2.24353 A90 1.77070 -0.00005 -0.00190 -0.00041 -0.00275 1.76795 A91 2.21289 0.00022 -0.00901 0.00195 -0.00761 2.20528 A92 1.78954 0.00003 -0.00507 0.00096 -0.00307 1.78647 A93 1.78832 -0.00032 0.00420 -0.00444 -0.00061 1.78770 A94 2.25754 0.00013 0.00949 0.00240 0.01291 2.27045 A95 1.75165 -0.00003 0.00437 -0.00033 0.00390 1.75555 A96 2.19228 0.00021 -0.00974 0.00234 -0.00764 2.18464 A97 1.79598 -0.00003 -0.00412 -0.00083 -0.00454 1.79144 A98 1.78486 -0.00036 0.00413 -0.00521 -0.00175 1.78311 A99 2.23123 0.00023 0.00271 0.00366 0.00801 2.23924 A100 2.24497 0.00017 -0.00053 0.00107 -0.00042 2.24455 A101 1.76941 -0.00039 0.00156 -0.00438 -0.00356 1.76585 A102 2.41208 0.00011 -0.01873 0.00626 -0.01006 2.40202 A103 2.41161 0.00004 -0.02559 0.00596 -0.01666 2.39496 A104 1.55909 0.00008 -0.00850 0.00211 -0.00526 1.55383 A105 2.40191 0.00011 -0.02710 0.00731 -0.01723 2.38468 D1 0.00778 -0.00010 -0.00554 0.00056 -0.00482 0.00295 D2 2.11331 -0.00014 -0.00384 -0.00016 -0.00407 2.10924 D3 -2.08362 -0.00016 -0.00564 0.00034 -0.00550 -2.08912 D4 -2.07789 0.00009 0.00531 0.00031 0.00539 -2.07250 D5 0.02765 0.00005 0.00700 -0.00042 0.00614 0.03379 D6 2.11389 0.00003 0.00521 0.00009 0.00472 2.11861 D7 0.33166 0.00001 -0.03996 0.00741 -0.03168 0.29998 D8 2.43720 -0.00003 -0.03827 0.00668 -0.03093 2.40627 D9 -1.75974 -0.00005 -0.04007 0.00718 -0.03235 -1.79209 D10 2.06208 0.00006 -0.00209 -0.00028 -0.00182 2.06027 D11 -2.11556 0.00002 -0.00040 -0.00101 -0.00107 -2.11663 D12 -0.02932 0.00000 -0.00219 -0.00050 -0.00249 -0.03181 D13 1.06937 -0.00022 0.00908 -0.00406 0.00515 1.07451 D14 -1.07883 0.00026 0.00281 0.00230 0.00400 -1.07483 D15 2.49470 -0.00015 -0.02229 -0.00426 -0.02520 2.46950 D16 0.34650 0.00033 -0.02857 0.00209 -0.02635 0.32015 D17 -1.90247 -0.00022 -0.00302 -0.00113 -0.00433 -1.90680 D18 2.23252 0.00026 -0.00930 0.00522 -0.00548 2.22704 D19 -0.34397 -0.00035 0.03046 -0.00517 0.02563 -0.31835 D20 -2.49217 0.00013 0.02419 0.00119 0.02448 -2.46769 D21 0.92711 -0.00008 -0.00704 -0.00113 -0.00741 0.91970 D22 -0.97275 0.00004 0.00049 0.00236 0.00277 -0.96997 D23 -0.42932 -0.00016 0.02880 -0.00146 0.02694 -0.40239 D24 -2.32918 -0.00005 0.03633 0.00202 0.03712 -2.29206 D25 -1.83734 -0.00017 0.02645 -0.00494 0.02329 -1.81405 D26 2.54599 -0.00006 0.03399 -0.00145 0.03347 2.57947 D27 2.39044 0.00007 -0.02825 -0.00073 -0.02893 2.36151 D28 0.49059 0.00019 -0.02071 0.00275 -0.01875 0.47183 D29 -2.01487 0.00006 0.04704 -0.00963 0.03707 -1.97780 D30 -1.67623 0.00017 0.00943 -0.00267 0.00718 -1.66904 D31 0.30355 0.00003 -0.01105 -0.00204 -0.01421 0.28934 D32 2.59174 -0.00007 0.01976 -0.00343 0.01735 2.60909 D33 0.97194 -0.00014 -0.01090 -0.00211 -0.01288 0.95907 D34 -0.94462 0.00022 0.00881 0.00368 0.01236 -0.93227 D35 2.32459 -0.00004 -0.04211 -0.00111 -0.04315 2.28145 D36 0.40802 0.00031 -0.02240 0.00468 -0.01791 0.39011 D37 -0.50109 -0.00021 0.01607 -0.00197 0.01481 -0.48629 D38 -2.41766 0.00014 0.03578 0.00382 0.04004 -2.37762 D39 -2.69313 0.00003 -0.02755 -0.00097 -0.02826 -2.72139 D40 1.67349 0.00038 -0.00784 0.00482 -0.00303 1.67046 D41 -0.00271 0.00010 -0.00117 0.00495 0.00378 0.00107 D42 3.13646 0.00013 -0.00088 0.00526 0.00438 3.14084 D43 3.13337 0.00020 0.00269 0.00530 0.00799 3.14136 D44 -0.01064 0.00022 0.00298 0.00561 0.00859 -0.00205 D45 0.00032 -0.00006 0.00208 -0.00359 -0.00151 -0.00119 D46 -3.13545 -0.00004 0.00759 -0.00972 -0.00213 -3.13758 D47 -3.13566 -0.00016 -0.00185 -0.00394 -0.00580 -3.14146 D48 0.01176 -0.00014 0.00366 -0.01007 -0.00641 0.00534 D49 1.55304 0.00011 0.02232 0.00475 0.02517 1.57821 D50 -1.56410 -0.00001 -0.01349 -0.00722 -0.01803 -1.58212 D51 0.41716 0.00026 0.07064 0.01262 0.09012 0.50727 D52 -2.69999 0.00014 0.03482 0.00065 0.04693 -2.65306 D53 2.70761 -0.00017 -0.02997 -0.00493 -0.04551 2.66210 D54 -0.40953 -0.00028 -0.06579 -0.01689 -0.08870 -0.49823 D55 1.49706 0.00004 0.02017 0.00446 0.02157 1.51863 D56 -1.53022 -0.00008 -0.02174 -0.00295 -0.02304 -1.55326 D57 2.64334 -0.00010 -0.02596 -0.00411 -0.04185 2.60148 D58 -0.38394 -0.00022 -0.06787 -0.01152 -0.08647 -0.47041 D59 0.34718 0.00029 0.07107 0.01361 0.09075 0.43793 D60 -2.68010 0.00016 0.02916 0.00621 0.04613 -2.63396 D61 1.51994 0.00007 0.01721 0.00642 0.02163 1.54157 D62 -1.49774 -0.00010 -0.02060 -0.00550 -0.02379 -1.52153 D63 0.36241 0.00028 0.06439 0.01598 0.08714 0.44955 D64 -2.65528 0.00012 0.02658 0.00406 0.04173 -2.61355 D65 2.66219 -0.00013 -0.03086 -0.00189 -0.04393 2.61825 D66 -0.35550 -0.00029 -0.06868 -0.01381 -0.08935 -0.44485 D67 -0.00047 0.00001 0.00225 -0.00290 -0.00066 -0.00113 D68 3.14093 -0.00002 -0.00706 0.00766 0.00062 3.14155 D69 -3.13955 -0.00001 0.00195 -0.00322 -0.00128 -3.14084 D70 0.00185 -0.00004 -0.00736 0.00734 -0.00001 0.00184 D71 0.00713 -0.00001 -0.02001 0.01489 -0.00512 0.00201 D72 -3.13242 -0.00012 -0.02608 0.02029 -0.00579 -3.13822 D73 -3.13694 0.00001 -0.01971 0.01521 -0.00450 -3.14143 D74 0.00670 -0.00009 -0.02579 0.02061 -0.00517 0.00153 D75 -1.58026 -0.00012 -0.04727 -0.00809 -0.05352 -1.63379 D76 -0.31603 -0.00019 -0.04715 -0.00440 -0.05052 -0.36655 D77 1.54090 -0.00002 -0.02021 0.00191 -0.01765 1.52325 D78 2.80513 -0.00010 -0.02009 0.00561 -0.01465 2.79049 D79 1.57842 0.00016 0.04225 0.01131 0.05174 1.63016 D80 0.31155 0.00028 0.04072 0.00963 0.04883 0.36037 D81 -1.54261 0.00006 0.01422 0.00120 0.01561 -1.52700 D82 -2.80948 0.00018 0.01269 -0.00048 0.01270 -2.79678 D83 0.00600 -0.00017 -0.00422 -0.00048 -0.00469 0.00131 D84 3.14159 0.00000 -0.00135 0.00179 0.00044 -3.14115 D85 -3.13540 -0.00014 0.00517 -0.01118 -0.00599 -3.14138 D86 0.00019 0.00003 0.00804 -0.00891 -0.00085 -0.00066 D87 -1.53133 -0.00015 -0.05205 -0.00706 -0.05671 -1.58804 D88 -0.25470 -0.00019 -0.04940 -0.00537 -0.05315 -0.30785 D89 1.51487 -0.00003 -0.01828 -0.00062 -0.01859 1.49627 D90 2.79149 -0.00008 -0.01563 0.00108 -0.01503 2.77646 D91 1.54253 0.00007 0.04496 0.00505 0.04853 1.59106 D92 0.26246 0.00014 0.04256 0.00259 0.04424 0.30670 D93 -1.50568 -0.00004 0.01297 -0.00111 0.01106 -1.49462 D94 -2.78574 0.00003 0.01056 -0.00357 0.00676 -2.77898 D95 -0.00834 0.00020 0.00507 0.00183 0.00691 -0.00143 D96 3.11015 0.00009 0.00233 0.00131 0.00366 3.11380 D97 3.13919 0.00004 0.00223 -0.00041 0.00183 3.14102 D98 -0.02551 -0.00007 -0.00051 -0.00093 -0.00142 -0.02693 D99 -1.51900 -0.00017 -0.04752 -0.00874 -0.05507 -1.57407 D100 -0.23571 -0.00026 -0.04009 -0.00775 -0.04654 -0.28225 D101 1.52031 -0.00002 -0.01757 0.00135 -0.01637 1.50394 D102 2.80360 -0.00011 -0.01014 0.00233 -0.00784 2.79576 D103 1.54201 0.00019 0.05168 0.00886 0.05849 1.60049 D104 0.27163 0.00019 0.04744 0.00525 0.05119 0.32282 D105 -1.49673 0.00005 0.02150 -0.00125 0.01981 -1.47692 D106 -2.76710 0.00004 0.01726 -0.00486 0.01251 -2.75459 D107 0.00516 -0.00009 -0.00399 0.00020 -0.00379 0.00136 D108 3.14090 -0.00011 -0.00952 0.00636 -0.00317 3.13773 D109 -3.11230 0.00001 -0.00111 0.00070 -0.00038 -3.11268 D110 0.02345 -0.00001 -0.00664 0.00686 0.00023 0.02368 D111 2.74272 0.00011 0.04091 -0.02322 0.01768 2.76041 D112 -0.42270 0.00001 0.03809 -0.02374 0.01436 -0.40833 D113 -1.80898 0.00002 -0.01901 0.00392 -0.01613 -1.82511 D114 0.78126 -0.00003 -0.01888 -0.00019 -0.01954 0.76172 D115 0.33041 -0.00006 0.00634 0.00119 0.00709 0.33750 D116 2.92066 -0.00011 0.00647 -0.00292 0.00368 2.92433 D117 1.82289 -0.00022 0.00860 -0.00087 0.00900 1.83189 D118 -0.10807 -0.00027 0.01221 -0.00145 0.01096 -0.09711 D119 -0.76690 0.00009 0.00980 0.00102 0.01125 -0.75565 D120 -0.33064 0.00006 -0.01006 0.00114 -0.00821 -0.33885 D121 -2.26160 0.00001 -0.00645 0.00055 -0.00625 -2.26785 D122 -2.92043 0.00036 -0.00886 0.00302 -0.00596 -2.92639 D123 0.29117 0.00002 -0.00907 0.00008 -0.00939 0.28178 D124 -1.77217 0.00001 -0.01154 -0.00117 -0.01422 -1.78639 D125 1.02746 -0.00019 0.00113 -0.00171 -0.00139 1.02607 D126 2.19768 -0.00002 -0.00527 -0.00122 -0.00571 2.19197 D127 0.13434 -0.00004 -0.00774 -0.00247 -0.01054 0.12380 D128 2.93397 -0.00023 0.00493 -0.00302 0.00229 2.93626 D129 1.79652 0.00000 0.00923 0.00107 0.01169 1.80821 D130 -0.22961 -0.00005 0.01518 -0.00165 0.01347 -0.21614 D131 -0.96205 0.00013 0.00938 0.00033 0.01036 -0.95169 D132 -0.13407 -0.00001 0.00115 0.00190 0.00367 -0.13040 D133 -2.16020 -0.00006 0.00709 -0.00082 0.00545 -2.15475 D134 -2.89264 0.00012 0.00130 0.00116 0.00234 -2.89030 D135 -1.78918 0.00010 -0.00748 0.00020 -0.00862 -1.79780 D136 0.24105 0.00011 -0.00337 0.00015 -0.00317 0.23787 D137 0.96278 -0.00003 0.00816 -0.00266 0.00475 0.96753 D138 0.16863 -0.00016 -0.01743 -0.00266 -0.02035 0.14828 D139 2.19885 -0.00016 -0.01332 -0.00271 -0.01490 2.18395 D140 2.92059 -0.00030 -0.00180 -0.00552 -0.00698 2.91361 D141 1.78293 0.00003 0.00644 0.00063 0.00887 1.79181 D142 -1.01202 0.00005 -0.01026 -0.00020 -0.00922 -1.02124 D143 -0.14964 0.00023 0.01729 0.00363 0.02120 -0.12844 D144 -2.94460 0.00024 0.00059 0.00281 0.00311 -2.94149 D145 3.13695 0.00013 0.01376 -0.01336 0.00041 3.13736 D146 -0.00269 0.00003 0.00799 -0.00822 -0.00024 -0.00293 D147 -0.45319 0.00003 -0.00294 -0.00160 -0.00235 -0.45554 D148 1.43269 -0.00003 -0.01184 -0.00096 -0.01001 1.42268 D149 2.24541 -0.00006 -0.00676 -0.00215 -0.00628 2.23913 D150 -2.28255 0.00018 0.00013 0.00275 0.00344 -2.27911 D151 -0.39667 0.00012 -0.00877 0.00339 -0.00422 -0.40089 D152 0.41605 0.00009 -0.00369 0.00220 -0.00049 0.41555 D153 0.22058 0.00009 -0.01139 -0.00848 -0.01871 0.20188 D154 1.74936 0.00008 0.00365 -0.00671 -0.00421 1.74516 D155 0.45367 0.00002 0.00745 -0.00155 0.00337 0.45704 D156 -2.24731 -0.00005 0.00828 0.00128 0.00720 -2.24011 D157 2.27918 0.00006 0.00577 -0.00411 0.00066 2.27984 D158 -0.42179 -0.00001 0.00660 -0.00128 0.00449 -0.41731 D159 -0.19890 -0.00033 0.02229 0.00017 0.02088 -0.17802 D160 -1.73217 -0.00017 0.00316 0.00083 0.00518 -1.72700 D161 -1.01090 0.00032 0.00019 0.00436 0.00436 -1.00654 D162 1.65625 0.00047 -0.00088 0.00310 0.00323 1.65947 D163 -0.11824 0.00016 -0.00147 0.00088 -0.00032 -0.11856 D164 2.24960 0.00014 0.00038 0.00180 0.00370 2.25329 D165 -2.31480 -0.00008 -0.00284 -0.00197 -0.00606 -2.32087 D166 0.05303 -0.00010 -0.00099 -0.00105 -0.00205 0.05099 D167 -0.56728 -0.00005 -0.00995 -0.00218 -0.00989 -0.57717 D168 1.45059 -0.00004 -0.01432 -0.00003 -0.01145 1.43915 D169 2.26278 -0.00008 -0.01264 -0.00081 -0.01060 2.25218 D170 -2.39880 0.00005 -0.00920 0.00144 -0.00719 -2.40599 D171 -0.38093 0.00006 -0.01357 0.00359 -0.00874 -0.38968 D172 0.43126 0.00002 -0.01189 0.00282 -0.00790 0.42336 D173 0.19184 0.00006 -0.01024 -0.00556 -0.01452 0.17732 D174 1.72378 0.00008 0.00714 -0.00507 0.00075 1.72453 D175 0.56645 0.00014 0.01964 0.00308 0.02070 0.58715 D176 -1.50231 0.00015 0.01345 0.00283 0.01347 -1.48884 D177 -2.29795 0.00016 0.00900 0.00300 0.00942 -2.28853 D178 2.41046 -0.00001 0.01590 -0.00181 0.01376 2.42422 D179 0.34169 0.00000 0.00971 -0.00205 0.00653 0.34823 D180 -0.45395 0.00001 0.00526 -0.00188 0.00248 -0.45147 D181 -0.19692 -0.00007 0.01344 0.00931 0.02144 -0.17548 D182 -1.71276 -0.00016 -0.00498 0.00650 0.00253 -1.71023 D183 -0.56403 -0.00023 -0.02215 -0.00409 -0.02419 -0.58822 D184 2.30341 -0.00018 -0.00956 -0.00296 -0.00999 2.29342 D185 -2.40634 -0.00016 -0.02286 0.00037 -0.02209 -2.42843 D186 0.46110 -0.00011 -0.01027 0.00150 -0.00788 0.45321 D187 0.16559 0.00032 -0.02145 -0.00120 -0.02125 0.14435 D188 1.69290 0.00027 0.00130 -0.00164 -0.00128 1.69162 D189 0.53578 0.00010 0.02149 0.00237 0.02193 0.55771 D190 -1.47555 0.00010 0.01334 0.00215 0.01258 -1.46297 D191 -2.28427 0.00013 0.01159 0.00375 0.01270 -2.27157 D192 2.38092 -0.00005 0.02054 -0.00307 0.01727 2.39818 D193 0.36958 -0.00006 0.01240 -0.00329 0.00791 0.37750 D194 -0.43913 -0.00002 0.01064 -0.00169 0.00804 -0.43109 D195 -0.20068 -0.00005 0.01109 0.00578 0.01547 -0.18521 D196 -1.71330 -0.00011 -0.00664 0.00393 -0.00185 -1.71515 D197 -0.00760 -0.00004 -0.00829 0.00086 -0.00728 -0.01488 D198 2.34296 0.00008 0.00268 0.00302 0.00714 2.35010 D199 -2.33890 -0.00012 -0.01008 -0.00269 -0.01417 -2.35307 D200 0.01167 -0.00001 0.00090 -0.00054 0.00024 0.01191 D201 1.18100 -0.00032 0.02183 -0.00291 0.01876 1.19975 D202 -1.68338 -0.00038 0.00779 -0.00462 0.00261 -1.68077 Item Value Threshold Converged? Maximum Force 0.001637 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.299531 0.001800 NO RMS Displacement 0.031864 0.001200 NO Predicted change in Energy=-5.143813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.079389 -0.989393 1.680592 2 6 0 0.329293 0.896998 -3.457446 3 52 0 0.916703 0.816902 7.575891 4 6 0 1.227552 0.530733 -4.485996 5 48 0 3.499337 0.524704 6.320557 6 6 0 2.028273 -0.626254 -4.348682 7 48 0 -0.679668 2.826622 6.264840 8 6 0 1.931394 -1.408551 -3.191436 9 48 0 -0.497467 -1.694819 7.638029 10 6 0 1.030505 -1.045234 -2.155285 11 52 0 2.963984 -0.880684 1.738063 12 6 0 0.229781 0.117355 -2.299366 13 52 0 -1.518910 1.545688 1.351845 14 16 0 0.921820 -2.123595 -0.704526 15 52 0 -1.324871 -3.384807 2.850712 16 6 0 1.297875 1.387853 -5.696410 17 52 0 4.989018 2.570038 4.912417 18 8 0 0.629408 2.418200 -5.892856 19 52 0 5.157870 -1.843063 6.238310 20 8 0 2.211749 0.923588 -6.636006 21 48 0 4.067207 -2.719661 3.648279 22 1 0 -0.276856 1.789166 -3.581606 23 48 0 3.895522 1.780146 2.299029 24 1 0 2.713377 -0.896831 -5.144383 25 1 0 2.542545 -2.298377 -3.077071 26 52 0 -3.544464 2.961061 5.984726 27 52 0 0.274082 5.113541 4.778954 28 1 0 -0.464702 0.402240 -1.515113 29 52 0 0.632590 -4.347056 7.616069 30 52 0 -3.345855 -2.140958 7.557971 31 1 0 2.225994 1.514501 -7.422203 32 48 0 0.263376 3.621141 2.237974 33 48 0 -3.520562 1.504402 3.418109 34 48 0 -3.343361 -2.375769 4.621285 35 48 0 0.587490 -4.514345 4.666636 36 48 0 3.014277 4.529925 4.168389 37 48 0 3.346726 -4.025199 6.754656 38 52 0 2.900248 4.233116 1.193484 39 52 0 3.283285 -5.438310 4.114246 40 48 0 -4.473079 0.294622 6.529821 41 52 0 -5.477095 -0.568637 3.862500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.488618 0.000000 3 Te 6.245754 11.049253 0.000000 4 C 6.484265 1.413837 12.069285 0.000000 5 Cd 6.052193 10.285773 2.886389 11.042763 0.000000 6 C 6.397363 2.449720 12.062907 1.413728 10.831500 7 Cd 5.994800 9.963147 2.882053 11.157466 4.771375 8 C 5.287306 2.820115 11.041629 2.435591 9.832290 9 Cd 6.013606 11.424124 2.883137 12.446716 4.757778 10 C 3.993612 2.441227 9.908395 2.820410 8.966590 11 Te 3.045857 6.090573 6.415091 6.614091 4.822962 12 C 4.142529 1.399605 9.923806 2.438807 9.228164 13 Te 2.933757 5.192873 6.723250 6.530970 7.135357 14 S 2.824469 4.129606 8.787027 4.630167 7.937812 15 Te 2.942518 7.801473 6.708675 8.699058 7.113162 16 C 7.871996 2.488383 13.290044 1.484824 12.247406 17 Te 6.985914 9.724542 5.172169 10.326546 2.895756 18 O 8.334939 2.887100 13.566645 2.428901 12.688155 19 Te 6.995029 11.172770 5.181895 11.665892 2.892026 20 O 8.835984 3.694265 14.271179 2.396982 13.026493 21 Cd 4.905087 8.805882 6.152974 9.208427 4.241397 22 H 5.954000 1.085723 11.263198 2.159818 10.672925 23 Cd 4.883925 6.828978 6.135673 7.397002 4.231523 24 H 7.374849 3.427454 12.960335 2.163120 11.579436 25 H 5.587785 3.905584 11.217572 3.423177 9.859039 26 Te 6.792524 10.412539 5.199156 11.760725 7.460814 27 Te 6.853509 9.253138 5.166907 10.380295 5.816892 28 H 3.506799 2.155892 9.204704 3.421458 8.782160 29 Te 6.856435 12.256216 5.171923 13.061653 5.799192 30 Te 6.821985 12.003137 5.188319 13.157170 7.449403 31 H 9.718290 4.438252 15.071288 3.253613 13.837072 32 Cd 4.656735 6.313724 6.064978 7.462708 6.060269 33 Cd 4.591258 7.903391 6.119569 9.271866 7.659177 34 Cd 4.606867 9.458609 6.088595 10.596394 7.623830 35 Cd 4.667598 9.764733 6.082297 10.470585 6.050315 36 Cd 6.798733 8.863445 5.458702 9.699706 4.572625 37 Cd 6.833777 11.731154 5.479542 12.312582 4.573111 38 Te 6.032421 6.274603 7.506004 6.982981 6.355951 39 Te 6.084662 10.304985 7.530695 10.668630 6.361762 40 Cd 6.668449 11.098249 5.515141 12.405690 7.978480 41 Te 5.837207 9.457476 7.522609 10.763750 9.370900 6 7 8 9 10 6 C 0.000000 7 Cd 11.484865 0.000000 8 C 1.400212 10.685293 0.000000 9 Cd 12.296439 4.728876 11.102190 0.000000 10 C 2.445828 9.424142 1.420285 9.933058 0.000000 11 Te 6.163502 6.892896 5.064075 6.888690 4.350124 12 C 2.826167 9.028446 2.453501 10.127422 1.418990 13 Te 7.056617 5.146128 6.424448 7.145651 5.050976 14 S 4.092205 8.697210 2.777634 8.473278 1.810905 15 Te 8.407405 7.117190 7.142577 5.143836 6.006780 16 C 2.531103 12.208695 3.807377 13.803383 4.304761 17 Te 10.234757 5.833429 9.531562 7.464548 8.870875 18 O 3.689173 12.234789 4.861776 14.187023 5.111330 19 Te 11.106728 7.475527 9.975924 5.827866 9.387444 20 O 2.769030 13.357157 4.169237 14.762925 5.034725 21 Cd 8.514164 7.755028 7.284395 6.148549 6.760667 22 H 3.425824 9.909141 3.905637 11.750193 3.431823 23 Cd 7.312279 6.144520 6.646111 7.738130 6.002666 24 H 1.084307 12.471857 2.165031 13.203649 3.433481 25 H 2.162745 11.131916 1.085529 11.154341 2.169405 26 Te 12.276137 2.881595 11.544717 5.804723 10.160734 27 Te 10.924109 2.889203 10.431275 7.424510 9.305179 28 H 3.911756 8.151779 3.439520 9.390353 2.177302 29 Te 12.607440 7.416838 11.274922 2.883032 10.321808 30 Te 13.150816 5.784253 11.997314 2.884227 10.709831 31 H 3.750794 14.053457 5.150768 15.637377 5.976777 32 Cd 8.033632 4.211442 7.586737 7.615701 6.454786 33 Cd 9.780200 4.233535 9.049598 6.097691 7.633845 34 Cd 10.600734 6.071359 9.476137 4.202802 8.174529 35 Cd 9.923158 7.619037 8.555777 4.237456 7.666133 36 Cd 10.004943 4.576196 9.518675 7.944694 8.660635 37 Cd 11.686542 7.962362 10.381462 4.581358 9.676369 38 Te 7.422224 6.364957 7.210729 9.392392 6.524658 39 Te 9.815910 9.414837 8.452192 6.381603 7.980047 40 Cd 12.706589 4.568501 11.765242 4.581646 10.368978 41 Te 11.124629 6.349356 10.263976 6.349771 8.876359 11 12 13 14 15 11 Te 0.000000 12 C 4.977227 0.000000 13 Te 5.112024 4.292947 0.000000 14 S 3.417821 2.836247 4.863071 0.000000 15 Te 5.089489 6.419143 5.156940 4.390671 0.000000 16 C 7.949439 3.780859 7.591910 6.114785 10.134613 17 Te 5.107325 8.981972 7.488665 8.373908 8.920538 18 O 8.635034 4.285645 7.606724 6.901607 10.674459 19 Te 5.098189 10.050931 8.940949 8.137923 7.475207 20 O 8.599203 4.835768 8.838019 6.792032 11.003080 21 Cd 2.871909 7.625548 7.394019 5.403301 5.491178 22 H 6.777170 2.166973 5.093223 5.002411 8.321241 23 Cd 2.874449 6.111281 5.501654 5.753558 7.364346 24 H 6.887027 3.910364 8.128907 4.942364 9.296183 25 H 5.037160 3.433579 7.133551 2.878588 7.160716 26 Te 8.669085 9.537178 5.250689 9.515645 7.417457 27 Te 7.239704 8.664090 5.262079 9.102980 8.859835 28 H 4.897442 1.085596 3.261637 2.993215 5.843119 29 Te 7.211247 10.881593 8.865319 8.617408 5.240820 30 Te 8.676041 10.726241 7.446146 9.299581 5.271605 31 H 9.496948 5.672772 9.539874 7.750084 11.922443 32 Cd 5.273483 5.732809 2.875635 6.487977 7.209805 33 Cd 7.110593 6.976998 2.877110 7.063515 5.389560 34 Cd 7.094424 8.177923 5.421779 6.827856 2.868342 35 Cd 5.237151 8.372920 7.221409 5.888704 2.868895 36 Cd 5.931585 8.309997 6.114603 8.508407 9.121811 37 Cd 5.933015 10.433189 9.159670 8.070667 6.121658 38 Te 5.143110 6.022531 5.174582 6.922744 8.867400 39 Te 5.149772 9.017967 8.914492 6.307489 5.200817 40 Cd 8.924807 10.005141 6.091282 9.342830 6.081549 41 Te 8.709904 8.426602 5.142080 8.013847 5.118153 16 17 18 19 20 16 C 0.000000 17 Te 11.294659 0.000000 18 O 1.243806 11.652604 0.000000 19 Te 12.952835 4.611069 13.631967 0.000000 20 O 1.390521 11.991251 2.299986 13.493776 0.000000 21 Cd 10.576583 5.516221 11.368788 2.943846 11.067182 22 H 2.667063 10.024352 2.561030 11.796613 4.033824 23 Cd 8.415979 2.940997 8.842035 5.499009 9.132558 24 H 2.743750 10.878279 3.986548 11.680608 2.406345 25 H 4.690249 9.670502 5.816772 9.686256 4.812120 26 Te 12.742534 8.609475 12.601304 9.943566 14.020277 27 Te 11.165221 5.358903 11.012659 8.624119 12.313065 28 H 4.643421 8.703767 4.942247 9.837188 5.801615 29 Te 14.510475 8.610132 15.108267 5.352229 15.277273 30 Te 14.480862 9.932902 14.748335 8.610667 15.548228 31 H 1.963620 12.684294 2.388443 14.369368 0.983609 32 Cd 8.307359 5.530747 8.227481 8.355614 9.477366 33 Cd 10.310451 8.705257 10.234811 9.719786 11.588010 34 Cd 11.923119 9.694035 12.219337 8.670033 12.979661 35 Cd 11.947105 8.344000 12.631896 5.522163 12.647492 36 Cd 10.494423 2.879989 10.553466 7.035235 11.418610 37 Cd 13.730549 7.041883 14.452016 2.882460 14.320911 38 Te 7.624550 4.578128 7.659429 8.213835 8.528066 39 Te 12.115582 8.226800 12.996534 4.577283 12.537538 40 Cd 13.563915 9.865333 13.596612 9.869642 14.779090 41 Te 11.878588 10.976937 11.890230 10.971377 13.098233 21 22 23 24 25 21 Cd 0.000000 22 H 9.564081 0.000000 23 Cd 4.700874 7.210456 0.000000 24 H 9.081105 4.312580 7.998002 0.000000 25 H 6.908865 4.991150 6.882393 2.503457 0.000000 26 Te 9.780956 10.176705 8.386436 13.337952 12.117323 27 Te 8.776404 9.014098 5.511477 11.855267 11.036284 28 H 7.546197 2.495845 5.954649 4.995936 4.333194 29 Te 5.494394 12.801103 8.744154 13.381437 11.053879 30 Te 8.400838 12.204705 9.770827 14.128409 12.157391 31 H 11.994739 4.592372 9.867129 3.352689 5.789509 32 Cd 7.527540 6.124989 4.072527 8.995208 8.275566 33 Cd 8.687343 7.720022 7.505110 10.860212 9.664872 34 Cd 7.482080 9.697297 8.664059 11.586182 9.690952 35 Cd 4.045537 10.417046 7.494615 10.670609 8.288410 36 Cd 7.344091 8.854702 3.439824 10.782761 9.967192 37 Cd 3.445737 12.400625 7.338653 12.319698 10.014563 38 Te 7.465181 6.234450 2.868774 8.155969 7.811913 39 Te 2.867527 11.141685 7.468330 10.328216 7.881809 40 Cd 9.503981 11.049113 9.494201 13.760514 12.175179 41 Te 9.786036 9.381709 9.788114 12.178485 10.745430 26 27 28 29 30 26 Te 0.000000 27 Te 4.546246 0.000000 28 H 8.501770 7.896673 0.000000 29 Te 8.574241 9.883351 10.350765 0.000000 30 Te 5.342765 8.570568 9.853413 4.549535 0.000000 31 H 14.667531 12.869782 6.585642 16.218705 16.395533 32 Cd 5.382704 2.946855 4.997708 9.620415 8.633117 33 Cd 2.951262 5.410833 5.906753 8.313308 5.518843 34 Cd 5.511911 8.318685 7.325257 5.353773 2.946060 35 Cd 8.642458 9.633640 7.968308 2.954518 5.428074 36 Cd 6.984088 2.867414 7.838576 9.816298 9.820449 37 Cd 9.843226 9.841804 10.125131 2.865686 6.999023 38 Te 8.130709 4.530727 5.773646 10.954963 10.961264 39 Te 10.984820 10.992665 8.935833 4.525460 8.165616 40 Cd 2.875648 6.987349 8.988861 6.985195 2.873982 41 Te 4.549470 8.136527 7.415215 8.105182 4.546524 31 32 33 34 35 31 H 0.000000 32 Cd 10.080120 0.000000 33 Cd 12.269286 4.493495 0.000000 34 Cd 13.827419 7.392676 4.066295 0.000000 35 Cd 13.607781 8.496445 7.393255 4.475170 0.000000 36 Cd 12.002333 3.481357 7.240223 9.397514 9.377438 37 Cd 15.261967 9.400744 9.427018 7.213123 3.494635 38 Te 9.059555 2.901476 7.322680 9.716472 9.691734 39 Te 13.511073 9.732107 9.745676 7.317697 2.902785 40 Cd 15.524968 7.205532 3.471830 3.471276 7.225439 41 Te 13.821056 7.290154 2.884960 2.897292 7.279728 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.943681 0.000000 38 Te 2.991849 9.966230 0.000000 39 Te 9.972011 2.995442 10.110096 0.000000 40 Cd 8.920462 8.936484 9.917367 9.942972 0.000000 41 Te 9.909203 9.908189 10.018002 10.026034 2.977896 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 0.819916 -0.066404 2.553192 2 6 0 5.566108 -0.774390 5.217278 3 52 0 -1.506212 -0.075728 -3.243228 4 6 0 6.369112 0.168400 5.899381 5 48 0 0.168426 2.262056 -2.995039 6 6 0 5.861941 1.456937 6.184125 7 48 0 -0.002208 -2.504394 -2.861412 8 6 0 4.563072 1.798730 5.788260 9 48 0 -3.715821 0.029075 -1.394141 10 6 0 3.752134 0.855342 5.102980 11 52 0 2.071488 2.473807 1.431526 12 6 0 4.267327 -0.436216 4.820160 13 52 0 2.075772 -2.621460 1.845065 14 16 0 2.066675 1.345653 4.657785 15 52 0 -1.976625 0.137268 3.445543 16 6 0 7.740022 -0.235829 6.301760 17 52 0 2.996151 2.445957 -3.591321 18 8 0 8.258339 -1.346320 6.089134 19 52 0 -0.622614 4.910853 -2.145366 20 8 0 8.428281 0.772660 6.967190 21 48 0 0.084602 4.401191 0.666452 22 1 0 5.973743 -1.758618 5.007698 23 48 0 3.772889 1.888316 -0.810101 24 1 0 6.487372 2.171270 6.707848 25 1 0 4.165378 2.785865 6.002218 26 52 0 -0.880692 -5.022256 -1.769522 27 52 0 2.815872 -2.904785 -3.356997 28 1 0 3.654791 -1.166174 4.300084 29 52 0 -4.939788 2.376311 -0.252098 30 52 0 -5.089563 -2.169102 -0.129382 31 1 0 9.327928 0.465455 7.219671 32 48 0 3.531045 -2.171273 -0.593948 33 48 0 -0.111991 -4.278229 0.981018 34 48 0 -3.306827 -2.085950 2.214590 35 48 0 -3.124686 2.383459 2.079110 36 48 0 3.943755 -0.271471 -3.481901 37 48 0 -3.079912 4.511505 -0.692513 38 52 0 5.665378 -0.255916 -1.035079 39 52 0 -2.269918 5.157267 2.118105 40 48 0 -3.311964 -4.415727 -0.358710 41 52 0 -2.510672 -4.859527 2.474810 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0101035 0.0095949 0.0079975 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3886.4583174216 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15828 LenP2D= 42105. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7596 S= 0.5048 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) = -1160.85477654 A.U. after 15 cycles Convg = 0.4204D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5047 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15828 LenP2D= 42105. 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 0.000687615 -0.000480313 0.000077788 2 6 -0.000114057 0.000047218 0.000334952 3 52 0.000278772 0.000384518 0.001408151 4 6 0.000130437 0.000125551 -0.000456720 5 48 0.000023001 -0.000147031 -0.000561251 6 6 0.000181790 -0.000191893 0.000261653 7 48 0.000076087 -0.000027586 -0.000562415 8 6 -0.000074505 0.000162557 -0.000261540 9 48 -0.000159640 -0.000116118 -0.000599570 10 6 -0.000072206 -0.000091244 0.000316174 11 52 -0.000185966 0.000070334 -0.000545692 12 6 0.000239570 -0.000075747 -0.000153358 13 52 -0.000191609 0.000250157 0.000101118 14 16 -0.000444385 0.000268695 0.000257408 15 52 -0.000138854 -0.000073479 -0.000131981 16 6 0.000095097 0.000127944 -0.000380465 17 52 -0.000011428 0.000108234 0.000134753 18 8 -0.000037678 -0.000008135 0.000034093 19 52 -0.000034769 -0.000130533 0.000270462 20 8 -0.000212169 -0.000097066 0.000391122 21 48 -0.000077263 0.000302110 0.000104786 22 1 -0.000150161 0.000030494 0.000047749 23 48 -0.000066135 -0.000344100 0.000177911 24 1 0.000041656 -0.000125592 -0.000057311 25 1 0.000031878 -0.000091703 0.000040490 26 52 -0.000077062 -0.000093394 -0.000022178 27 52 -0.000107260 -0.000152624 0.000090760 28 1 -0.000084312 -0.000001829 0.000029777 29 52 -0.000005941 -0.000144840 0.000278519 30 52 0.000009563 0.000034799 0.000213063 31 1 0.000033849 0.000102971 0.000005869 32 48 0.000101763 -0.000169441 -0.000183296 33 48 0.000200064 0.000041265 -0.000024944 34 48 0.000132071 -0.000004536 -0.000394036 35 48 0.000070938 0.000172766 -0.000050348 36 48 -0.000038596 0.000011310 0.000192143 37 48 -0.000145458 0.000178032 -0.000313552 38 52 0.000012725 0.000070652 -0.000159079 39 52 -0.000048942 0.000119852 0.000040802 40 48 0.000191479 0.000015930 0.000023788 41 52 -0.000059958 -0.000058188 0.000024406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001408151 RMS 0.000242999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000552859 RMS 0.000105518 Search for a local minimum. Step number 51 out of a maximum of 100 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 DE= -6.58D-04 DEPred=-5.14D-04 R= 1.28D+00 SS= 1.41D+00 RLast= 6.20D-01 DXNew= 5.0454D+00 1.8586D+00 Trust test= 1.28D+00 RLast= 6.20D-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 0 -1 0 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00097 0.00246 0.00352 0.00432 0.00726 Eigenvalues --- 0.00823 0.00963 0.01105 0.01313 0.01332 Eigenvalues --- 0.01376 0.01435 0.01585 0.01619 0.01723 Eigenvalues --- 0.01753 0.01849 0.01902 0.02281 0.02293 Eigenvalues --- 0.02440 0.02497 0.02636 0.02658 0.02704 Eigenvalues --- 0.02808 0.02872 0.02908 0.02986 0.03356 Eigenvalues --- 0.03830 0.03961 0.04024 0.04362 0.04658 Eigenvalues --- 0.05167 0.05454 0.05578 0.05620 0.05883 Eigenvalues --- 0.06186 0.06235 0.06358 0.06422 0.06511 Eigenvalues --- 0.06604 0.06633 0.06705 0.06802 0.06858 Eigenvalues --- 0.06907 0.07166 0.07205 0.07306 0.07431 Eigenvalues --- 0.07484 0.07562 0.07654 0.07713 0.07743 Eigenvalues --- 0.07767 0.08008 0.08173 0.08221 0.08285 Eigenvalues --- 0.08431 0.08483 0.08511 0.08671 0.09151 Eigenvalues --- 0.09422 0.09534 0.09741 0.10043 0.10086 Eigenvalues --- 0.10709 0.11245 0.11559 0.11761 0.12787 Eigenvalues --- 0.13029 0.13929 0.14235 0.14673 0.14888 Eigenvalues --- 0.15179 0.15839 0.16026 0.16089 0.16268 Eigenvalues --- 0.16945 0.17475 0.21058 0.21912 0.22218 Eigenvalues --- 0.23357 0.24222 0.25055 0.25433 0.25549 Eigenvalues --- 0.25826 0.27687 0.27744 0.28603 0.28797 Eigenvalues --- 0.29029 0.33477 0.36747 0.37061 0.37202 Eigenvalues --- 0.37247 0.37712 0.42864 0.44528 0.55090 Eigenvalues --- 0.63019 0.84892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-2.84446046D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50978 -0.56514 0.19355 0.04830 -0.18649 Iteration 1 RMS(Cart)= 0.02391269 RMS(Int)= 0.01411764 Iteration 2 RMS(Cart)= 0.01812088 RMS(Int)= 0.00311509 Iteration 3 RMS(Cart)= 0.00181838 RMS(Int)= 0.00285824 Iteration 4 RMS(Cart)= 0.00000610 RMS(Int)= 0.00285823 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00285823 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 11.80277 0.00034 0.49055 0.00930 0.50324 12.30600 R2 5.75583 -0.00019 -0.00574 -0.00024 -0.00758 5.74826 R3 5.54400 0.00014 -0.00376 0.00241 -0.00211 5.54189 R4 5.33747 -0.00055 0.00719 -0.00635 0.00084 5.33831 R5 5.56055 -0.00020 -0.01275 0.00514 -0.00887 5.55168 R6 2.67176 0.00036 0.00130 0.00008 0.00138 2.67315 R7 2.64487 -0.00009 -0.00064 0.00072 0.00009 2.64496 R8 2.05172 0.00010 -0.00038 0.00037 -0.00001 2.05171 R9 5.45449 0.00014 0.01620 -0.00116 0.02085 5.47533 R10 5.44629 0.00015 0.01407 0.00029 0.02097 5.46726 R11 5.44834 0.00023 0.01324 0.00132 0.02088 5.46922 R12 2.67156 0.00039 0.00101 -0.00012 0.00090 2.67246 R13 2.80591 0.00002 0.00047 -0.00013 0.00035 2.80626 R14 5.47218 -0.00004 0.00486 -0.00108 0.00528 5.47746 R15 5.46514 -0.00011 0.00537 -0.00256 0.00413 5.46927 R16 2.64602 -0.00007 0.00006 0.00007 0.00014 2.64615 R17 2.04904 0.00010 -0.00022 0.00021 -0.00001 2.04903 R18 5.44543 0.00000 0.00587 -0.00035 0.00730 5.45273 R19 5.45980 -0.00018 0.00586 -0.00164 0.00598 5.46578 R20 2.68395 0.00008 -0.00019 0.00100 0.00081 2.68476 R21 2.05135 0.00010 -0.00037 0.00043 0.00005 2.05141 R22 5.44814 -0.00002 0.00419 -0.00059 0.00533 5.45347 R23 5.45040 -0.00009 0.00595 -0.00120 0.00643 5.45682 R24 2.68150 -0.00013 0.00034 -0.00060 -0.00026 2.68124 R25 3.42211 -0.00020 -0.00044 -0.00038 -0.00082 3.42129 R26 5.42712 -0.00012 -0.00288 0.00057 -0.00367 5.42346 R27 5.43192 -0.00016 -0.00247 -0.00012 -0.00415 5.42777 R28 2.05148 0.00007 -0.00033 0.00028 -0.00005 2.05143 R29 5.43416 -0.00014 -0.00060 0.00031 -0.00174 5.43242 R30 5.43695 -0.00021 -0.00282 -0.00085 -0.00560 5.43135 R31 5.42038 -0.00025 0.00167 -0.00163 -0.00152 5.41886 R32 5.42143 -0.00013 0.00184 -0.00116 -0.00034 5.42109 R33 2.35045 0.00000 0.00024 0.00009 0.00034 2.35079 R34 2.62770 -0.00038 -0.00045 -0.00057 -0.00102 2.62668 R35 5.55768 0.00017 -0.00354 0.00315 -0.00154 5.55614 R36 5.44239 -0.00005 -0.00521 0.00024 -0.00733 5.43506 R37 5.56306 -0.00008 -0.00509 0.00388 -0.00190 5.56116 R38 5.44706 -0.00010 -0.00473 -0.00116 -0.00820 5.43886 R39 1.85875 0.00006 -0.00078 0.00047 -0.00030 1.85845 R40 5.41884 -0.00004 -0.00130 0.00101 -0.00053 5.41831 R41 7.69596 -0.00010 -0.02956 0.00033 -0.03135 7.66461 R42 5.42120 0.00010 -0.00098 0.00061 0.00014 5.42134 R43 5.57708 -0.00015 -0.00492 0.00245 -0.00354 5.57354 R44 5.43419 -0.00009 -0.00503 -0.00136 -0.00872 5.42546 R45 5.56875 0.00006 -0.00501 0.00249 -0.00326 5.56549 R46 5.41863 -0.00007 -0.00527 -0.00061 -0.00821 5.41042 R47 5.58323 -0.00002 -0.00829 0.00514 -0.00361 5.57962 R48 5.41536 -0.00005 -0.00510 -0.00130 -0.00867 5.40669 R49 5.56725 0.00016 -0.01096 0.00572 -0.00652 5.56073 R50 5.43104 -0.00010 -0.00277 -0.00168 -0.00679 5.42425 R51 5.48300 0.00002 0.00073 0.00020 0.00158 5.48458 R52 7.68418 -0.00006 -0.01317 0.00081 -0.01475 7.66943 R53 5.45178 0.00008 0.00071 0.00061 0.00185 5.45364 R54 5.47509 -0.00003 0.00315 -0.00064 0.00312 5.47821 R55 5.48547 -0.00015 -0.00109 0.00164 0.00058 5.48604 A1 1.38220 0.00006 -0.01256 0.00268 -0.00979 1.37240 A2 1.50487 0.00003 -0.00662 0.00150 -0.00522 1.49965 A3 2.59957 0.00019 -0.00961 0.00349 -0.00598 2.59359 A4 1.49832 0.00010 -0.00115 0.00076 -0.00055 1.49777 A5 2.05054 -0.00008 -0.01018 0.00091 -0.00925 2.04128 A6 1.24092 0.00014 -0.00082 0.00221 0.00142 1.24235 A7 2.03139 0.00014 -0.00270 0.00146 -0.00179 2.02960 A8 2.01120 -0.00014 -0.00011 0.00030 -0.00070 2.01050 A9 2.14161 0.00001 0.00581 -0.00060 0.00547 2.14707 A10 1.73042 -0.00011 0.01519 -0.00569 0.00984 1.74025 A11 2.09765 -0.00002 -0.00039 0.00018 -0.00021 2.09744 A12 2.07645 0.00011 0.00008 0.00042 0.00049 2.07695 A13 2.10908 -0.00009 0.00033 -0.00061 -0.00028 2.10880 A14 1.26915 -0.00007 -0.06670 -0.00269 -0.06966 1.19949 A15 1.24924 -0.00012 -0.06988 -0.00262 -0.07225 1.17699 A16 1.25578 -0.00014 -0.07213 -0.00285 -0.07473 1.18105 A17 1.94804 -0.00013 -0.05588 -0.00332 -0.07195 1.87609 A18 1.93913 -0.00005 -0.05722 -0.00201 -0.07276 1.86637 A19 1.92368 -0.00013 -0.06061 -0.00233 -0.07574 1.84794 A20 2.09578 -0.00017 0.00071 -0.00094 -0.00023 2.09555 A21 2.06416 0.00002 -0.00002 0.00003 0.00001 2.06417 A22 2.12325 0.00015 -0.00068 0.00091 0.00023 2.12347 A23 2.21465 0.00002 0.01057 0.00071 0.01192 2.22657 A24 2.22482 -0.00007 0.01412 -0.00129 0.01381 2.23863 A25 1.84360 0.00004 -0.02395 0.00051 -0.02930 1.81430 A26 2.09246 0.00000 -0.00092 0.00077 -0.00015 2.09232 A27 2.08382 0.00009 0.00065 -0.00030 0.00036 2.08418 A28 2.10691 -0.00009 0.00025 -0.00047 -0.00021 2.10669 A29 2.24904 0.00000 0.01929 -0.00055 0.01961 2.26865 A30 2.21813 0.00006 0.01237 0.00155 0.01474 2.23287 A31 1.81446 -0.00005 -0.02657 -0.00078 -0.03296 1.78150 A32 2.09892 0.00007 0.00006 0.00027 0.00032 2.09925 A33 2.10145 0.00000 -0.00031 0.00042 0.00012 2.10156 A34 2.08282 -0.00008 0.00025 -0.00069 -0.00044 2.08237 A35 2.22561 0.00003 0.01420 0.00050 0.01590 2.24151 A36 2.23770 0.00007 0.01749 0.00048 0.01881 2.25651 A37 1.81789 -0.00010 -0.02601 -0.00055 -0.03279 1.78510 A38 2.08684 -0.00003 0.00090 -0.00117 -0.00027 2.08656 A39 2.06030 0.00016 -0.00074 0.00105 0.00030 2.06061 A40 2.13573 -0.00013 -0.00019 0.00013 -0.00006 2.13567 A41 1.95360 -0.00011 0.00720 -0.00207 0.00503 1.95864 A42 1.93963 0.00010 0.00997 -0.00175 0.00812 1.94775 A43 1.91606 -0.00016 -0.00397 -0.00310 -0.00784 1.90822 A44 2.09473 0.00015 -0.00034 0.00088 0.00054 2.09526 A45 2.09100 -0.00008 0.00030 -0.00041 -0.00011 2.09088 A46 2.09745 -0.00007 0.00004 -0.00047 -0.00043 2.09702 A47 1.85982 -0.00003 0.00468 -0.00135 0.00306 1.86288 A48 1.82192 -0.00005 -0.00222 -0.00130 -0.00378 1.81814 A49 1.79287 0.00009 -0.00566 -0.00027 -0.00691 1.78595 A50 2.04728 -0.00022 -0.00177 -0.00071 -0.00248 2.04480 A51 1.83066 -0.00003 -0.00346 -0.00031 -0.00428 1.82639 A52 1.86510 -0.00010 -0.00295 -0.00116 -0.00454 1.86057 A53 1.78940 -0.00003 -0.00804 0.00011 -0.00870 1.78071 A54 2.19135 0.00008 -0.00039 0.00019 -0.00020 2.19115 A55 1.97059 -0.00027 0.00000 -0.00044 -0.00044 1.97015 A56 2.12125 0.00019 0.00039 0.00025 0.00064 2.12189 A57 1.62195 -0.00002 0.01467 -0.00012 0.01687 1.63882 A58 1.82715 -0.00005 -0.00034 0.00069 -0.00057 1.82658 A59 1.26428 0.00002 0.00041 0.00048 0.00097 1.26526 A60 1.62717 -0.00010 0.01773 -0.00155 0.01889 1.64606 A61 1.82799 -0.00005 0.00082 0.00046 0.00062 1.82861 A62 1.26546 0.00000 -0.00083 -0.00035 -0.00153 1.26393 A63 1.92734 -0.00007 -0.00114 0.00130 0.00016 1.92750 A64 2.13749 0.00022 -0.00586 0.00355 -0.00380 2.13369 A65 2.22705 -0.00005 0.00088 -0.00209 0.00007 2.22712 A66 1.81381 -0.00013 0.00263 -0.00076 0.00180 1.81561 A67 2.14424 0.00009 -0.00296 0.00169 -0.00208 2.14216 A68 1.69764 -0.00007 -0.00371 0.00083 -0.00294 1.69469 A69 2.21915 -0.00015 0.00036 -0.00084 -0.00027 2.21888 A70 1.79622 0.00001 -0.00010 -0.00034 -0.00141 1.79481 A71 1.81500 0.00008 0.00154 0.00007 0.00169 1.81669 A72 1.62428 0.00003 0.01809 -0.00045 0.02046 1.64474 A73 1.83315 -0.00005 0.00121 0.00035 0.00077 1.83392 A74 1.27636 0.00001 0.00100 0.00022 0.00094 1.27731 A75 1.61220 0.00006 0.01444 0.00115 0.01821 1.63041 A76 1.83782 -0.00004 -0.00058 0.00020 -0.00120 1.83662 A77 1.28366 0.00003 0.00151 0.00057 0.00193 1.28559 A78 1.62453 -0.00005 0.02068 -0.00193 0.02193 1.64646 A79 1.84440 -0.00016 0.00385 -0.00166 0.00162 1.84602 A80 1.28777 -0.00005 0.00188 -0.00135 0.00006 1.28783 A81 1.60997 0.00003 0.01534 0.00001 0.01820 1.62817 A82 1.84023 -0.00009 0.00178 -0.00063 0.00036 1.84059 A83 1.27790 -0.00001 0.00144 -0.00008 0.00139 1.27928 A84 1.80403 0.00006 0.00198 0.00011 0.00217 1.80620 A85 2.25683 -0.00013 -0.00056 -0.00111 -0.00235 2.25448 A86 2.22001 0.00002 0.00051 0.00011 0.00073 2.22075 A87 1.78520 0.00000 -0.00128 -0.00072 -0.00273 1.78248 A88 1.77245 0.00012 0.00132 0.00064 0.00227 1.77472 A89 2.24353 -0.00002 -0.00389 0.00089 -0.00370 2.23983 A90 1.76795 0.00000 0.00148 0.00092 0.00236 1.77031 A91 2.20528 0.00002 0.00008 0.00012 0.00026 2.20554 A92 1.78647 0.00004 -0.00398 -0.00010 -0.00481 1.78166 A93 1.78770 0.00000 0.00312 -0.00055 0.00292 1.79062 A94 2.27045 -0.00002 0.00385 -0.00128 0.00191 2.27235 A95 1.75555 0.00002 0.00118 -0.00003 0.00153 1.75707 A96 2.18464 0.00005 -0.00521 0.00088 -0.00405 2.18059 A97 1.79144 -0.00002 -0.00207 -0.00103 -0.00415 1.78729 A98 1.78311 -0.00003 0.00296 -0.00028 0.00276 1.78587 A99 2.23924 0.00007 -0.00445 0.00080 -0.00522 2.23401 A100 2.24455 0.00000 0.00498 -0.00148 0.00473 2.24928 A101 1.76585 -0.00005 0.00157 0.00034 0.00207 1.76791 A102 2.40202 0.00007 -0.01518 -0.00204 -0.02048 2.38154 A103 2.39496 0.00018 -0.02006 -0.00028 -0.02445 2.37050 A104 1.55383 0.00006 -0.00839 0.00140 -0.00885 1.54498 A105 2.38468 0.00012 -0.02140 -0.00038 -0.02515 2.35953 D1 0.00295 -0.00006 -0.00280 0.00018 -0.00247 0.00048 D2 2.10924 -0.00010 -0.00089 -0.00078 -0.00153 2.10771 D3 -2.08912 -0.00011 -0.00223 -0.00047 -0.00233 -2.09145 D4 -2.07250 0.00005 0.00392 0.00010 0.00393 -2.06857 D5 0.03379 0.00000 0.00583 -0.00085 0.00488 0.03867 D6 2.11861 -0.00001 0.00448 -0.00055 0.00407 2.12268 D7 0.29998 0.00006 -0.02933 0.01000 -0.01905 0.28093 D8 2.40627 0.00001 -0.02742 0.00904 -0.01811 2.38816 D9 -1.79209 0.00000 -0.02877 0.00934 -0.01891 -1.81100 D10 2.06027 0.00006 -0.00304 0.00101 -0.00236 2.05791 D11 -2.11663 0.00001 -0.00113 0.00005 -0.00141 -2.11804 D12 -0.03181 0.00000 -0.00248 0.00035 -0.00222 -0.03403 D13 1.07451 -0.00013 0.00628 -0.00413 0.00186 1.07637 D14 -1.07483 0.00009 -0.00065 0.00267 0.00240 -1.07243 D15 2.46950 -0.00003 -0.00587 -0.00114 -0.00697 2.46253 D16 0.32015 0.00018 -0.01281 0.00566 -0.00643 0.31372 D17 -1.90680 -0.00012 -0.00458 -0.00001 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2.26315 D36 0.39011 0.00017 -0.00955 0.00385 -0.00523 0.38488 D37 -0.48629 -0.00011 0.00263 -0.00215 0.00023 -0.48606 D38 -2.37762 -0.00002 0.01418 -0.00170 0.01330 -2.36432 D39 -2.72139 0.00018 -0.01474 0.00322 -0.01216 -2.73355 D40 1.67046 0.00027 -0.00319 0.00367 0.00091 1.67137 D41 0.00107 0.00001 0.00043 0.00061 0.00104 0.00211 D42 3.14084 0.00003 0.00119 0.00037 0.00156 -3.14078 D43 3.14136 0.00004 0.00334 -0.00077 0.00257 -3.13925 D44 -0.00205 0.00005 0.00410 -0.00101 0.00309 0.00104 D45 -0.00119 -0.00002 0.00071 -0.00141 -0.00070 -0.00189 D46 -3.13758 0.00002 0.00147 -0.00089 0.00058 -3.13699 D47 -3.14146 -0.00004 -0.00225 0.00000 -0.00225 3.13947 D48 0.00534 -0.00001 -0.00149 0.00052 -0.00097 0.00437 D49 1.57821 0.00009 0.04044 0.00233 0.04537 1.62357 D50 -1.58212 -0.00003 -0.03703 -0.00363 -0.04312 -1.62524 D51 0.50727 0.00021 0.13693 0.00529 0.13319 0.64047 D52 -2.65306 0.00009 0.05946 -0.00067 0.04471 -2.60835 D53 2.66210 -0.00010 -0.05663 -0.00161 -0.04386 2.61824 D54 -0.49823 -0.00022 -0.13409 -0.00756 -0.13234 -0.63057 D55 1.51863 0.00006 0.03893 0.00305 0.04501 1.56365 D56 -1.55326 -0.00009 -0.04360 -0.00180 -0.04774 -1.60100 D57 2.60148 -0.00003 -0.05548 0.00006 -0.04093 2.56056 D58 -0.47041 -0.00018 -0.13801 -0.00478 -0.13369 -0.60409 D59 0.43793 0.00022 0.13483 0.00671 0.13247 0.57040 D60 -2.63396 0.00007 0.05230 0.00186 0.03971 -2.59425 D61 1.54157 0.00009 0.03751 0.00464 0.04449 1.58605 D62 -1.52153 -0.00007 -0.04072 -0.00392 -0.04780 -1.56934 D63 0.44955 0.00023 0.13119 0.00848 0.13033 0.57989 D64 -2.61355 0.00007 0.05296 -0.00008 0.03805 -2.57550 D65 2.61825 -0.00007 -0.05716 0.00111 -0.04152 2.57674 D66 -0.44485 -0.00022 -0.13539 -0.00745 -0.13381 -0.57865 D67 -0.00113 0.00002 0.00009 -0.00015 -0.00007 -0.00119 D68 3.14155 -0.00003 -0.00134 0.00065 -0.00067 3.14088 D69 -3.14084 0.00000 -0.00069 0.00009 -0.00060 -3.14144 D70 0.00184 -0.00005 -0.00211 0.00090 -0.00121 0.00064 D71 0.00201 -0.00001 -0.00892 0.00467 -0.00425 -0.00224 D72 -3.13822 -0.00007 -0.01045 0.00560 -0.00484 3.14013 D73 -3.14143 0.00001 -0.00815 0.00443 -0.00373 3.13802 D74 0.00153 -0.00006 -0.00968 0.00536 -0.00432 -0.00279 D75 -1.63379 -0.00013 -0.07802 -0.00411 -0.08390 -1.71768 D76 -0.36655 -0.00011 -0.07374 -0.00366 -0.07857 -0.44511 D77 1.52325 -0.00003 -0.01347 0.00082 -0.01265 1.51060 D78 2.79049 -0.00001 -0.00920 0.00126 -0.00732 2.78317 D79 1.63016 0.00015 0.07725 0.00606 0.08449 1.71465 D80 0.36037 0.00017 0.07361 0.00684 0.08126 0.44164 D81 -1.52700 0.00005 0.01192 0.00112 0.01255 -1.51445 D82 -2.79678 0.00007 0.00827 0.00189 0.00931 -2.78747 D83 0.00131 -0.00004 -0.00175 0.00050 -0.00125 0.00006 D84 -3.14115 -0.00002 0.00033 -0.00152 -0.00120 3.14084 D85 -3.14138 0.00001 -0.00032 -0.00032 -0.00063 3.14117 D86 -0.00066 0.00003 0.00176 -0.00234 -0.00058 -0.00124 D87 -1.58804 -0.00014 -0.08097 -0.00446 -0.08698 -1.67502 D88 -0.30785 -0.00013 -0.07520 -0.00437 -0.08066 -0.38851 D89 1.49627 -0.00002 -0.01074 -0.00041 -0.01110 1.48517 D90 2.77646 0.00000 -0.00498 -0.00031 -0.00478 2.77168 D91 1.59106 0.00011 0.08102 0.00340 0.08564 1.67670 D92 0.30670 0.00006 0.07543 0.00250 0.07870 0.38540 D93 -1.49462 -0.00001 0.01216 -0.00047 0.01167 -1.48296 D94 -2.77898 -0.00006 0.00658 -0.00137 0.00473 -2.77426 D95 -0.00143 0.00004 0.00287 -0.00128 0.00159 0.00016 D96 3.11380 0.00003 0.00125 -0.00108 0.00017 3.11397 D97 3.14102 0.00002 0.00082 0.00072 0.00154 -3.14062 D98 -0.02693 0.00001 -0.00080 0.00092 0.00012 -0.02681 D99 -1.57407 -0.00010 -0.07760 -0.00579 -0.08428 -1.65835 D100 -0.28225 -0.00016 -0.07010 -0.00768 -0.07822 -0.36047 D101 1.50394 0.00003 -0.01147 0.00117 -0.00977 1.49418 D102 2.79576 -0.00003 -0.00397 -0.00072 -0.00371 2.79205 D103 1.60049 0.00011 0.08351 0.00517 0.09059 1.69108 D104 0.32282 0.00011 0.07784 0.00522 0.08417 0.40699 D105 -1.47692 -0.00002 0.01714 -0.00185 0.01534 -1.46157 D106 -2.75459 -0.00002 0.01146 -0.00180 0.00893 -2.74566 D107 0.00136 0.00000 -0.00234 0.00174 -0.00061 0.00075 D108 3.13773 -0.00004 -0.00311 0.00122 -0.00189 3.13584 D109 -3.11268 0.00000 -0.00064 0.00151 0.00087 -3.11181 D110 0.02368 -0.00004 -0.00141 0.00099 -0.00042 0.02327 D111 2.76041 -0.00005 0.00460 -0.00275 0.00185 2.76226 D112 -0.40833 -0.00006 0.00295 -0.00256 0.00039 -0.40795 D113 -1.82511 0.00004 -0.00548 0.00440 0.00019 -1.82492 D114 0.76172 0.00012 -0.01087 0.00603 -0.00411 0.75761 D115 0.33750 -0.00002 0.00936 -0.00156 0.00847 0.34597 D116 2.92433 0.00005 0.00397 0.00007 0.00416 2.92850 D117 1.83189 -0.00017 0.00393 -0.00328 -0.00092 1.83097 D118 -0.09711 -0.00017 0.00801 -0.00411 0.00377 -0.09334 D119 -0.75565 -0.00023 0.00633 -0.00563 0.00026 -0.75539 D120 -0.33885 0.00001 -0.00924 0.00280 -0.00742 -0.34627 D121 -2.26785 0.00002 -0.00516 0.00198 -0.00273 -2.27058 D122 -2.92639 -0.00005 -0.00684 0.00045 -0.00624 -2.93263 D123 0.28178 -0.00002 0.00079 0.00010 0.00126 0.28304 D124 -1.78639 0.00000 0.00092 0.00184 0.00466 -1.78173 D125 1.02607 0.00006 0.00712 0.00023 0.00818 1.03425 D126 2.19197 -0.00005 -0.00229 -0.00190 -0.00458 2.18739 D127 0.12380 -0.00003 -0.00215 -0.00016 -0.00118 0.12262 D128 2.93626 0.00003 0.00404 -0.00177 0.00234 2.93860 D129 1.80821 -0.00001 0.00292 -0.00168 -0.00051 1.80770 D130 -0.21614 -0.00005 0.00933 -0.00300 0.00622 -0.20992 D131 -0.95169 -0.00004 0.00496 -0.00344 0.00097 -0.95071 D132 -0.13040 0.00001 0.00079 0.00032 -0.00008 -0.13048 D133 -2.15475 -0.00003 0.00720 -0.00099 0.00665 -2.14810 D134 -2.89030 -0.00002 0.00283 -0.00143 0.00140 -2.88890 D135 -1.79780 0.00007 0.00130 0.00219 0.00523 -1.79257 D136 0.23787 0.00005 0.00198 -0.00015 0.00199 0.23986 D137 0.96753 0.00007 0.00816 -0.00060 0.00822 0.97575 D138 0.14828 -0.00007 -0.00630 0.00085 -0.00433 0.14395 D139 2.18395 -0.00008 -0.00562 -0.00148 -0.00757 2.17638 D140 2.91361 -0.00007 0.00056 -0.00194 -0.00134 2.91227 D141 1.79181 0.00005 0.00002 -0.00095 -0.00285 1.78896 D142 -1.02124 0.00000 -0.00996 0.00060 -0.01084 -1.03209 D143 -0.12844 0.00014 0.00827 -0.00024 0.00684 -0.12160 D144 -2.94149 0.00009 -0.00171 0.00130 -0.00115 -2.94264 D145 3.13736 0.00010 0.00364 -0.00035 0.00329 3.14065 D146 -0.00293 0.00004 0.00219 0.00054 0.00273 -0.00020 D147 -0.45554 0.00006 -0.00652 -0.00121 -0.00962 -0.46515 D148 1.42268 0.00002 -0.01267 0.00034 -0.01533 1.40736 D149 2.23913 0.00004 -0.00841 0.00030 -0.01084 2.22829 D150 -2.27911 0.00011 -0.00149 -0.00195 -0.00376 -2.28287 D151 -0.40089 0.00006 -0.00764 -0.00040 -0.00946 -0.41036 D152 0.41555 0.00009 -0.00338 -0.00045 -0.00497 0.41058 D153 0.20188 -0.00009 -0.02278 -0.00083 -0.02490 0.17697 D154 1.74516 -0.00009 -0.00665 -0.00104 -0.00620 1.73895 D155 0.45704 -0.00001 0.00568 -0.00019 0.00774 0.46477 D156 -2.24011 -0.00006 0.00976 -0.00076 0.01123 -2.22887 D157 2.27984 -0.00003 0.00092 0.00078 0.00256 2.28239 D158 -0.41731 -0.00009 0.00500 0.00021 0.00605 -0.41125 D159 -0.17802 -0.00016 0.02568 -0.00716 0.02001 -0.15801 D160 -1.72700 -0.00007 0.00696 -0.00524 0.00017 -1.72683 D161 -1.00654 -0.00003 0.00583 -0.00413 0.00211 -1.00443 D162 1.65947 0.00012 -0.00085 -0.00151 -0.00296 1.65652 D163 -0.11856 0.00011 -0.00542 0.00246 -0.00303 -0.12159 D164 2.25329 0.00000 -0.00568 0.00082 -0.00611 2.24719 D165 -2.32087 0.00005 -0.00075 0.00044 0.00077 -2.32010 D166 0.05099 -0.00007 -0.00101 -0.00120 -0.00231 0.04868 D167 -0.57717 -0.00002 -0.01212 -0.00064 -0.01443 -0.59159 D168 1.43915 0.00000 -0.01616 0.00113 -0.01808 1.42106 D169 2.25218 0.00001 -0.01390 0.00084 -0.01577 2.23641 D170 -2.40599 0.00004 -0.00784 -0.00114 -0.00916 -2.41515 D171 -0.38968 0.00006 -0.01187 0.00063 -0.01282 -0.40249 D172 0.42336 0.00007 -0.00961 0.00034 -0.01050 0.41285 D173 0.17732 -0.00004 -0.02075 0.00133 -0.02102 0.15630 D174 1.72453 0.00001 -0.00130 0.00080 0.00109 1.72561 D175 0.58715 0.00007 0.01462 0.00041 0.01685 0.60400 D176 -1.48884 0.00007 0.01340 0.00179 0.01818 -1.47066 D177 -2.28853 0.00002 0.00965 0.00171 0.01402 -2.27451 D178 2.42422 0.00000 0.00959 0.00026 0.01025 2.43446 D179 0.34823 0.00000 0.00837 0.00164 0.01157 0.35980 D180 -0.45147 -0.00004 0.00462 0.00155 0.00742 -0.44405 D181 -0.17548 0.00012 0.02156 0.00137 0.02445 -0.15103 D182 -1.71023 0.00003 0.00532 0.00003 0.00388 -1.70634 D183 -0.58822 -0.00017 -0.01801 -0.00058 -0.02080 -0.60902 D184 2.29342 -0.00013 -0.00921 -0.00212 -0.01368 2.27974 D185 -2.42843 -0.00002 -0.01573 0.00057 -0.01626 -2.44469 D186 0.45321 0.00003 -0.00693 -0.00097 -0.00915 0.44407 D187 0.14435 0.00014 -0.02607 0.00735 -0.02030 0.12405 D188 1.69162 0.00012 -0.00433 0.00537 0.00292 1.69454 D189 0.55771 0.00005 0.01468 -0.00053 0.01604 0.57375 D190 -1.46297 0.00005 0.01256 0.00143 0.01689 -1.44608 D191 -2.27157 0.00004 0.01053 0.00154 0.01470 -2.25687 D192 2.39818 -0.00006 0.01169 -0.00118 0.01093 2.40911 D193 0.37750 -0.00006 0.00957 0.00077 0.01178 0.38928 D194 -0.43109 -0.00007 0.00754 0.00088 0.00959 -0.42150 D195 -0.18521 0.00005 0.01939 -0.00158 0.01943 -0.16578 D196 -1.71515 -0.00001 0.00289 -0.00176 -0.00057 -1.71571 D197 -0.01488 0.00001 -0.00751 0.00209 -0.00547 -0.02035 D198 2.35010 -0.00001 -0.00355 0.00010 -0.00458 2.34552 D199 -2.35307 0.00002 -0.00191 0.00066 -0.00011 -2.35318 D200 0.01191 0.00000 0.00205 -0.00132 0.00079 0.01270 D201 1.19975 -0.00003 0.01156 0.00032 0.01215 1.21190 D202 -1.68077 -0.00008 0.00477 0.00138 0.00706 -1.67371 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.411853 0.001800 NO RMS Displacement 0.030690 0.001200 NO Predicted change in Energy=-2.485374D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.093364 -1.015673 1.656021 2 6 0 0.319288 0.890583 -3.468609 3 52 0 0.954267 0.891309 7.793834 4 6 0 1.223839 0.535766 -4.496664 5 48 0 3.448682 0.534187 6.363659 6 6 0 2.032655 -0.616497 -4.362214 7 48 0 -0.641258 2.786481 6.299536 8 6 0 1.937560 -1.404877 -3.208868 9 48 0 -0.466821 -1.625961 7.651787 10 6 0 1.031699 -1.052192 -2.172792 11 52 0 2.945065 -0.895897 1.736284 12 6 0 0.222958 0.104994 -2.314230 13 52 0 -1.515935 1.527987 1.329720 14 16 0 0.926104 -2.137663 -0.727662 15 52 0 -1.332994 -3.403126 2.836778 16 6 0 1.292178 1.399839 -5.702464 17 52 0 4.961993 2.541760 4.921051 18 8 0 0.613996 2.424331 -5.897352 19 52 0 5.123625 -1.823002 6.242429 20 8 0 2.216464 0.949964 -6.638066 21 48 0 4.053047 -2.722252 3.652928 22 1 0 -0.294900 1.777495 -3.590849 23 48 0 3.883941 1.759414 2.299903 24 1 0 2.721907 -0.879011 -5.157028 25 1 0 2.553803 -2.291535 -3.096986 26 52 0 -3.503164 2.946218 5.968085 27 52 0 0.272365 5.070143 4.777705 28 1 0 -0.476350 0.380536 -1.530966 29 52 0 0.619685 -4.299106 7.607644 30 52 0 -3.310528 -2.117123 7.549448 31 1 0 2.231612 1.546229 -7.419993 32 48 0 0.268002 3.595306 2.228464 33 48 0 -3.506868 1.491694 3.402302 34 48 0 -3.331619 -2.376358 4.618354 35 48 0 0.585862 -4.505181 4.662430 36 48 0 3.013230 4.516413 4.162719 37 48 0 3.336829 -4.020066 6.756085 38 52 0 2.904818 4.215296 1.186234 39 52 0 3.280804 -5.442530 4.127086 40 48 0 -4.467335 0.298009 6.515975 41 52 0 -5.470143 -0.574904 3.853281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.483241 0.000000 3 Te 6.512055 11.280330 0.000000 4 C 6.480550 1.414569 12.298595 0.000000 5 Cd 6.091798 10.324419 2.897420 11.085871 0.000000 6 C 6.395190 2.450601 12.296582 1.414203 10.879961 7 Cd 6.026508 9.996687 2.893148 11.184911 4.669534 8 C 5.286141 2.820533 11.282677 2.435962 9.883154 9 Cd 6.038305 11.428656 2.894187 12.454568 4.653674 10 C 3.990853 2.441526 10.154646 2.821154 9.012735 11 Te 3.041848 6.097306 6.622031 6.622833 4.869432 12 C 4.137493 1.399651 10.164943 2.439334 9.267969 13 Te 2.932642 5.176707 6.949247 6.514416 7.139720 14 S 2.824911 4.129321 9.043858 4.630469 7.986803 15 Te 2.937822 7.805375 6.945944 8.708136 7.127815 16 C 7.867765 2.489169 13.510102 1.485007 12.287847 17 Te 6.990878 9.729722 5.199879 10.329141 2.898547 18 O 8.329912 2.887564 13.780948 2.429097 12.725583 19 Te 6.993131 11.169130 5.211323 11.666201 2.894213 20 O 8.831247 3.694355 14.487109 2.396345 13.066602 21 Cd 4.908439 8.815319 6.309308 9.221440 4.279920 22 H 5.947441 1.085717 11.487243 2.160778 10.707588 23 Cd 4.892305 6.836473 6.286483 7.400459 4.266701 24 H 7.373063 3.428527 13.190277 2.163766 11.629770 25 H 5.588058 3.906026 11.458577 3.423673 9.914097 26 Te 6.776224 10.386914 5.236860 11.733108 7.369025 27 Te 6.849513 9.245141 5.198526 10.367247 5.760133 28 H 3.500424 2.155841 9.447723 3.422003 8.817856 29 Te 6.834558 12.235461 5.204519 13.048190 5.736850 30 Te 6.804103 11.984134 5.224832 13.141808 7.356798 31 H 9.713027 4.438500 15.281396 3.253074 13.874240 32 Cd 4.660408 6.306727 6.225424 7.449951 6.048719 33 Cd 4.581309 7.887346 6.288700 9.256730 7.620114 34 Cd 4.594908 9.455210 6.255409 10.597935 7.582206 35 Cd 4.655803 9.762127 6.250082 10.474119 6.040294 36 Cd 6.821909 8.867984 5.528626 9.697030 4.570763 37 Cd 6.841290 11.737308 5.556540 12.322528 4.572498 38 Te 6.047547 6.277439 7.649439 6.975669 6.375898 39 Te 6.090011 10.323444 7.679540 10.692998 6.383697 40 Cd 6.669073 11.088500 5.601669 12.398557 7.921004 41 Te 5.825117 9.448558 7.677942 10.759394 9.331534 6 7 8 9 10 6 C 0.000000 7 Cd 11.506650 0.000000 8 C 1.400283 10.706425 0.000000 9 Cd 12.312702 4.618296 11.125815 0.000000 10 C 2.446490 9.450637 1.420713 9.954754 0.000000 11 Te 6.172701 6.873492 5.072343 6.867833 4.355029 12 C 2.826622 9.062792 2.453558 10.138712 1.418853 13 Te 7.041976 5.200763 6.413042 7.142588 5.041364 14 S 4.092477 8.722691 2.777842 8.509832 1.810469 15 Te 8.421305 7.126038 7.158168 5.205082 6.017844 16 C 2.531834 12.235561 3.808014 13.805273 4.305681 17 Te 10.233993 5.775511 9.529886 7.368774 8.870530 18 O 3.689969 12.266658 4.862365 14.182814 5.112048 19 Te 11.111625 7.381360 9.982628 5.768725 9.389033 20 O 2.768951 13.376132 4.169228 14.766019 5.034975 21 Cd 8.529871 7.706308 7.300344 6.133672 6.771755 22 H 3.426910 9.947750 3.906057 11.747763 3.431892 23 Cd 7.311362 6.126121 6.644373 7.683264 6.003783 24 H 1.084302 12.489979 2.164962 13.220879 3.434015 25 H 2.162903 11.148511 1.085558 11.184958 2.169541 26 Te 12.249625 2.885460 11.521718 5.740998 10.140323 27 Te 10.907549 2.892367 10.415571 7.324244 9.293491 28 H 3.912179 8.193444 3.439480 9.399419 2.176893 29 Te 12.603000 7.314825 11.274320 2.885852 10.313541 30 Te 13.141126 5.721243 11.991293 2.887627 10.700980 31 H 3.750597 14.071854 5.150637 15.636588 5.977014 32 Cd 8.018125 4.249067 7.573232 7.563995 6.446202 33 Cd 9.768239 4.275764 9.040990 6.084388 7.625720 34 Cd 10.607693 6.059647 9.485433 4.239325 8.179952 35 Cd 9.932738 7.573260 8.567165 4.281857 7.670864 36 Cd 9.999139 4.573176 9.516252 7.874840 8.664556 37 Cd 11.700501 7.897006 10.396993 4.582769 9.687453 38 Te 7.408925 6.384514 7.199920 9.342997 6.522120 39 Te 9.844628 9.371165 8.480754 6.405810 8.001375 40 Cd 12.705164 4.569267 11.768393 4.582122 10.370973 41 Te 11.126009 6.371908 10.268246 6.369192 8.877799 11 12 13 14 15 11 Te 0.000000 12 C 4.981798 0.000000 13 Te 5.093234 4.281008 0.000000 14 S 3.418951 2.835687 4.861417 0.000000 15 Te 5.079279 6.423454 5.159512 4.405695 0.000000 16 C 7.958481 3.781533 7.573212 6.115275 10.142911 17 Te 5.101786 8.985854 7.475891 8.372178 8.905769 18 O 8.644663 4.286141 7.587530 6.901804 10.678719 19 Te 5.090284 10.047393 8.913338 8.142504 7.468813 20 O 8.606266 4.835660 8.817626 6.792006 11.014568 21 Cd 2.869969 7.633471 7.380746 5.413788 5.489912 22 H 6.784007 2.166840 5.075941 5.001715 8.320508 23 Cd 2.872252 6.118017 5.491218 5.753448 7.359107 24 H 6.896944 3.910820 8.113621 4.942509 9.312052 25 H 5.045929 3.433496 7.123711 2.878676 7.179999 26 Te 8.616823 9.515949 5.241649 9.502489 7.404653 27 Te 7.210215 8.657407 5.256756 9.093345 8.839720 28 H 4.900029 1.085567 3.252831 2.992240 5.841843 29 Te 7.173708 10.862645 8.827696 8.616441 5.232294 30 Te 8.626513 10.710531 7.429160 9.298389 5.270076 31 H 9.503179 5.672801 9.518504 7.750013 11.933309 32 Cd 5.251648 5.728907 2.874714 6.483727 7.204948 33 Cd 7.078393 6.965147 2.874148 7.062583 5.385611 34 Cd 7.063629 8.176359 5.418093 6.838499 2.867536 35 Cd 5.211055 8.370137 7.205805 5.896948 2.868718 36 Cd 5.931723 8.318480 6.121268 8.517550 9.130547 37 Cd 5.925564 10.439488 9.152904 8.084647 6.127710 38 Te 5.140862 6.028283 5.175449 6.923756 8.872637 39 Te 5.147867 9.034157 8.911907 6.327349 5.206841 40 Cd 8.900254 10.000431 6.092688 9.353714 6.087609 41 Te 8.683343 8.420917 5.140649 8.021174 5.113523 16 17 18 19 20 16 C 0.000000 17 Te 11.297371 0.000000 18 O 1.243983 11.660047 0.000000 19 Te 12.951725 4.563257 13.629045 0.000000 20 O 1.389980 11.986865 2.300069 13.492520 0.000000 21 Cd 10.589495 5.490368 11.380784 2.942839 11.079837 22 H 2.668400 10.033517 2.562118 11.790562 4.034512 23 Cd 8.419288 2.940183 8.850404 5.469372 9.128143 24 H 2.744956 10.875998 3.987911 11.687899 2.407093 25 H 4.691104 9.666904 5.817585 9.697844 4.812521 26 Te 12.711739 8.539247 12.570282 9.861146 13.986216 27 Te 11.151013 5.329716 11.003358 8.555441 12.291266 28 H 4.644143 8.710625 4.942801 9.830614 5.801548 29 Te 14.494454 8.536443 15.086071 5.317929 15.265736 30 Te 14.462611 9.851308 14.725595 8.539891 15.531910 31 H 1.963128 12.678621 2.388760 14.365836 0.983448 32 Cd 8.292686 5.513033 8.217043 8.309455 9.455670 33 Cd 10.292524 8.667805 10.214446 9.671553 11.569745 34 Cd 11.923022 9.646943 12.214523 8.627570 12.982782 35 Cd 11.949861 8.299203 12.630436 5.502887 12.653801 36 Cd 10.487941 2.876108 10.551690 6.997653 11.402253 37 Cd 13.739411 7.004718 14.458684 2.878119 14.330377 38 Te 7.614563 4.580562 7.657193 8.182252 8.506227 39 Te 12.140540 8.197906 13.018784 4.579481 12.565242 40 Cd 13.552722 9.822954 13.580569 9.826496 14.769123 41 Te 11.871851 10.939981 11.878005 10.931317 13.094942 21 22 23 24 25 21 Cd 0.000000 22 H 9.572078 0.000000 23 Cd 4.684507 7.222465 0.000000 24 H 9.098615 4.314055 7.994838 0.000000 25 H 6.927813 4.991595 6.877927 2.503449 0.000000 26 Te 9.725628 10.150473 8.332670 13.309847 12.095306 27 Te 8.733848 9.010883 5.490347 11.836030 11.018622 28 H 7.550861 2.495503 5.965652 4.996362 4.332922 29 Te 5.469389 12.773715 8.690980 13.381077 11.061657 30 Te 8.352921 12.180652 9.713169 14.120118 12.155960 31 H 12.006129 4.593374 9.861644 3.353086 5.789700 32 Cd 7.501147 6.122557 4.055936 8.977007 8.260763 33 Cd 8.658665 7.700817 7.477367 10.848041 9.658432 34 Cd 7.455534 9.688507 8.633894 11.595056 9.704219 35 Cd 4.027319 10.409821 7.463512 10.683330 8.305514 36 Cd 7.330715 8.863589 3.439370 10.772797 9.963060 37 Cd 3.439022 12.404040 7.318420 12.335583 10.034140 38 Te 7.452019 6.245125 2.868849 8.137714 7.797951 39 Te 2.867245 11.157103 7.454554 10.360157 7.914829 40 Cd 9.482401 11.033856 9.468620 13.759708 12.182411 41 Te 9.764344 9.366536 9.765291 12.181454 10.753453 26 27 28 29 30 26 Te 0.000000 27 Te 4.492514 0.000000 28 H 8.484109 7.896349 0.000000 29 Te 8.495925 9.793467 10.325432 0.000000 30 Te 5.308036 8.495674 9.834877 4.495666 0.000000 31 H 14.631755 12.846807 6.585782 16.204818 16.377412 32 Cd 5.350493 2.945130 5.002212 9.559340 8.587817 33 Cd 2.949390 5.383274 5.895409 8.261156 5.500994 34 Cd 5.493726 8.274326 7.318960 5.314660 2.942611 35 Cd 8.599315 9.581148 7.959691 2.952608 5.405511 36 Cd 6.941776 2.863069 7.854979 9.762681 9.770551 37 Cd 9.794670 9.794734 10.128221 2.861099 6.959740 38 Te 8.095609 4.534229 5.789719 10.906483 10.918816 39 Te 10.944523 10.954008 8.946389 4.528052 8.137355 40 Cd 2.871031 6.946913 8.982652 6.942836 2.870389 41 Te 4.554087 8.105401 7.405468 8.065416 4.550168 31 32 33 34 35 31 H 0.000000 32 Cd 10.057197 0.000000 33 Cd 12.249701 4.478027 0.000000 34 Cd 13.829607 7.370862 4.058488 0.000000 35 Cd 13.612971 8.464225 7.368912 4.458754 0.000000 36 Cd 11.982994 3.482249 7.227644 9.379499 9.355799 37 Cd 15.269785 9.376083 9.405506 7.193043 3.490923 38 Te 9.035721 2.902314 7.310176 9.701675 9.669964 39 Te 13.538042 9.714125 9.730430 7.305264 2.903089 40 Cd 15.512741 7.188764 3.470207 3.470311 7.213949 41 Te 13.816763 7.277155 2.885941 2.898942 7.264778 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.927583 0.000000 38 Te 2.993642 9.951435 0.000000 39 Te 9.962601 2.989678 10.102652 0.000000 40 Cd 8.904583 8.922354 9.904540 9.934497 0.000000 41 Te 9.898732 9.892329 10.009951 10.017377 2.976162 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 0.866979 -0.072507 2.579027 2 6 0 5.670651 -0.774135 5.128222 3 52 0 -1.646665 -0.075564 -3.428339 4 6 0 6.491073 0.169438 5.789721 5 48 0 0.063188 2.224988 -3.005366 6 6 0 5.991185 1.458835 6.085587 7 48 0 -0.072774 -2.440944 -2.882307 8 6 0 4.682984 1.800400 5.721257 9 48 0 -3.690755 0.005495 -1.381037 10 6 0 3.855319 0.856917 5.055498 11 52 0 2.074796 2.468427 1.422448 12 6 0 4.363029 -0.435055 4.761924 13 52 0 2.132014 -2.608552 1.825002 14 16 0 2.159985 1.346920 4.651100 15 52 0 -1.913151 0.115126 3.509871 16 6 0 7.871714 -0.234845 6.158003 17 52 0 2.886936 2.464244 -3.614280 18 8 0 8.382774 -1.347242 5.936901 19 52 0 -0.685290 4.874671 -2.113496 20 8 0 8.577895 0.775985 6.799543 21 48 0 0.070151 4.386631 0.688544 22 1 0 6.071285 -1.759694 4.911548 23 48 0 3.734311 1.909002 -0.854146 24 1 0 6.628969 2.173610 6.593563 25 1 0 4.290269 2.787445 5.944760 26 52 0 -0.866972 -4.978522 -1.761670 27 52 0 2.743852 -2.858830 -3.390025 28 1 0 3.737280 -1.165326 4.258339 29 52 0 -4.919666 2.315536 -0.163814 30 52 0 -5.041507 -2.177241 -0.058342 31 1 0 9.484437 0.470286 7.027362 32 48 0 3.526203 -2.136148 -0.644219 33 48 0 -0.060463 -4.265993 0.984372 34 48 0 -3.243932 -2.101841 2.270177 35 48 0 -3.084112 2.352389 2.148605 36 48 0 3.878548 -0.234495 -3.540014 37 48 0 -3.111070 4.486285 -0.614057 38 52 0 5.646154 -0.212865 -1.124028 39 52 0 -2.262342 5.136588 2.177885 40 48 0 -3.278563 -4.429102 -0.303869 41 52 0 -2.430914 -4.873724 2.514170 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0101044 0.0095826 0.0080639 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3888.0559283620 Hartrees. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15820 LenP2D= 42101. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7595 S= 0.5047 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) = -1160.85485762 A.U. after 14 cycles Convg = 0.6235D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15820 LenP2D= 42101. 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 0.000733322 -0.000339415 -0.000104660 2 6 0.000196397 -0.000270939 -0.000063315 3 52 -0.000242302 -0.000379172 -0.000938738 4 6 -0.000054641 0.000107401 -0.000009808 5 48 0.000347729 0.000130646 0.000184273 6 6 -0.000098277 0.000032200 0.000340124 7 48 0.000056590 0.000378630 0.000151083 8 6 -0.000162553 0.000247320 -0.000045904 9 48 -0.000106161 -0.000030598 0.000265633 10 6 0.000094013 -0.000145863 -0.000101529 11 52 -0.000017627 -0.000050436 -0.000626061 12 6 0.000121793 0.000000990 -0.000203595 13 52 -0.000257528 0.000220455 -0.000043622 14 16 -0.000507397 0.000195573 0.000421037 15 52 -0.000127830 -0.000223862 -0.000153306 16 6 -0.000198693 0.000204092 -0.000026796 17 52 0.000012923 0.000113925 0.000119341 18 8 0.000130918 -0.000176538 0.000030354 19 52 0.000082889 -0.000140584 0.000216366 20 8 -0.000035617 -0.000152581 0.000264237 21 48 0.000031445 0.000420142 0.000111973 22 1 -0.000046187 0.000094147 0.000036420 23 48 -0.000022305 -0.000192540 0.000226478 24 1 0.000043860 -0.000079045 -0.000068950 25 1 0.000061056 -0.000064777 0.000026126 26 52 -0.000063549 -0.000020268 0.000039174 27 52 -0.000099447 -0.000113144 0.000113800 28 1 -0.000052594 0.000066012 0.000025437 29 52 -0.000053038 -0.000216034 0.000320570 30 52 0.000022560 0.000011358 0.000287981 31 1 0.000010630 0.000138470 -0.000164773 32 48 0.000188223 -0.000133880 -0.000200950 33 48 0.000129657 -0.000007252 0.000055602 34 48 0.000030633 0.000064265 -0.000452772 35 48 -0.000067464 0.000128513 -0.000039230 36 48 0.000080142 0.000150556 0.000001680 37 48 0.000032286 0.000090734 0.000077184 38 52 -0.000037080 0.000063936 -0.000030414 39 52 -0.000083041 -0.000073545 -0.000194084 40 48 -0.000024053 -0.000000394 0.000096576 41 52 -0.000049681 -0.000048502 0.000057058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938738 RMS 0.000204132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000621190 RMS 0.000101437 Search for a local minimum. Step number 52 out of a maximum of 100 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 DE= -8.11D-05 DEPred=-2.49D-04 R= 3.26D-01 Trust test= 3.26D-01 RLast= 7.23D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 0 1 0 -1 0 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00168 0.00258 0.00381 0.00434 0.00731 Eigenvalues --- 0.00824 0.00973 0.01110 0.01311 0.01331 Eigenvalues --- 0.01379 0.01445 0.01591 0.01638 0.01728 Eigenvalues --- 0.01769 0.01851 0.01909 0.02285 0.02317 Eigenvalues --- 0.02445 0.02506 0.02643 0.02686 0.02718 Eigenvalues --- 0.02808 0.02876 0.02909 0.03002 0.03349 Eigenvalues --- 0.03908 0.04081 0.04094 0.04383 0.04696 Eigenvalues --- 0.05156 0.05472 0.05572 0.05618 0.05880 Eigenvalues --- 0.06154 0.06214 0.06332 0.06376 0.06474 Eigenvalues --- 0.06563 0.06579 0.06685 0.06786 0.06857 Eigenvalues --- 0.06878 0.07154 0.07181 0.07286 0.07414 Eigenvalues --- 0.07485 0.07540 0.07648 0.07709 0.07730 Eigenvalues --- 0.07763 0.08005 0.08174 0.08218 0.08287 Eigenvalues --- 0.08399 0.08470 0.08513 0.08683 0.09154 Eigenvalues --- 0.09348 0.09512 0.09696 0.09953 0.10079 Eigenvalues --- 0.10664 0.11103 0.11328 0.11578 0.12733 Eigenvalues --- 0.12799 0.13683 0.13932 0.14204 0.14572 Eigenvalues --- 0.15171 0.15838 0.16025 0.16087 0.16266 Eigenvalues --- 0.16953 0.17348 0.21061 0.21915 0.22210 Eigenvalues --- 0.23362 0.24183 0.25057 0.25430 0.25541 Eigenvalues --- 0.25823 0.27691 0.27746 0.28606 0.28812 Eigenvalues --- 0.29080 0.33465 0.36723 0.37056 0.37202 Eigenvalues --- 0.37246 0.37698 0.42899 0.44522 0.55084 Eigenvalues --- 0.62999 0.84890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-2.26759624D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.46378 0.71012 -0.24001 -0.02053 0.08663 Iteration 1 RMS(Cart)= 0.01368165 RMS(Int)= 0.00115544 Iteration 2 RMS(Cart)= 0.00151008 RMS(Int)= 0.00005743 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00005742 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 12.30600 -0.00030 -0.21961 -0.00477 -0.22449 12.08152 R2 5.74826 0.00011 0.00279 -0.00033 0.00242 5.75068 R3 5.54189 0.00025 0.00105 0.00323 0.00422 5.54611 R4 5.33831 -0.00062 -0.00112 -0.00528 -0.00640 5.33191 R5 5.55168 0.00007 0.00151 0.00008 0.00153 5.55321 R6 2.67315 -0.00026 -0.00044 0.00014 -0.00030 2.67285 R7 2.64496 -0.00016 -0.00016 -0.00020 -0.00036 2.64460 R8 2.05171 0.00010 -0.00007 0.00021 0.00014 2.05185 R9 5.47533 0.00008 -0.00915 -0.00124 -0.01048 5.46485 R10 5.46726 -0.00001 -0.00880 -0.00042 -0.00934 5.45791 R11 5.46922 0.00008 -0.00880 0.00013 -0.00878 5.46045 R12 2.67246 -0.00001 -0.00043 0.00058 0.00015 2.67261 R13 2.80626 -0.00009 -0.00004 -0.00008 -0.00012 2.80614 R14 5.47746 0.00003 -0.00282 -0.00122 -0.00406 5.47340 R15 5.46927 0.00002 -0.00235 -0.00195 -0.00431 5.46496 R16 2.64615 -0.00019 -0.00003 -0.00013 -0.00016 2.64599 R17 2.04903 0.00010 -0.00007 0.00023 0.00017 2.04920 R18 5.45273 0.00002 -0.00372 -0.00030 -0.00406 5.44867 R19 5.46578 -0.00013 -0.00334 -0.00172 -0.00511 5.46068 R20 2.68476 -0.00024 -0.00045 -0.00008 -0.00054 2.68422 R21 2.05141 0.00009 -0.00009 0.00020 0.00011 2.05151 R22 5.45347 0.00007 -0.00282 -0.00039 -0.00325 5.45023 R23 5.45682 -0.00005 -0.00356 -0.00126 -0.00485 5.45197 R24 2.68124 -0.00004 0.00028 -0.00030 -0.00001 2.68123 R25 3.42129 -0.00006 0.00051 -0.00051 0.00001 3.42130 R26 5.42346 0.00004 0.00151 0.00016 0.00170 5.42516 R27 5.42777 0.00006 0.00154 0.00027 0.00186 5.42963 R28 2.05143 0.00007 -0.00008 0.00017 0.00008 2.05151 R29 5.43242 0.00008 0.00018 -0.00036 -0.00013 5.43230 R30 5.43135 0.00007 0.00187 -0.00084 0.00108 5.43243 R31 5.41886 -0.00001 0.00052 -0.00055 0.00002 5.41887 R32 5.42109 0.00002 0.00020 -0.00011 0.00012 5.42121 R33 2.35079 -0.00023 -0.00017 -0.00002 -0.00019 2.35060 R34 2.62668 -0.00007 0.00064 -0.00075 -0.00010 2.62658 R35 5.55614 0.00022 0.00037 0.00203 0.00244 5.55858 R36 5.43506 0.00003 0.00315 0.00029 0.00347 5.43852 R37 5.56116 0.00020 0.00047 0.00217 0.00265 5.56381 R38 5.43886 0.00002 0.00334 -0.00044 0.00294 5.44179 R39 1.85845 0.00021 0.00001 0.00021 0.00022 1.85867 R40 5.41831 0.00016 -0.00003 0.00074 0.00075 5.41905 R41 7.66461 -0.00001 0.01128 -0.00532 0.00606 7.67066 R42 5.42134 0.00009 0.00003 0.00022 0.00024 5.42158 R43 5.57354 0.00003 0.00077 0.00013 0.00091 5.57445 R44 5.42546 0.00002 0.00395 -0.00028 0.00369 5.42915 R45 5.56549 0.00016 0.00118 0.00185 0.00306 5.56855 R46 5.41042 0.00004 0.00340 -0.00027 0.00314 5.41356 R47 5.57962 0.00029 0.00055 0.00254 0.00311 5.58273 R48 5.40669 0.00007 0.00364 -0.00001 0.00365 5.41035 R49 5.56073 0.00039 0.00210 0.00352 0.00566 5.56639 R50 5.42425 -0.00001 0.00322 -0.00051 0.00274 5.42699 R51 5.48458 -0.00003 -0.00104 -0.00047 -0.00151 5.48307 R52 7.66943 -0.00001 0.00577 -0.00167 0.00421 7.67364 R53 5.45364 0.00008 -0.00082 0.00059 -0.00023 5.45341 R54 5.47821 -0.00003 -0.00112 -0.00078 -0.00190 5.47630 R55 5.48604 -0.00001 -0.00069 0.00014 -0.00052 5.48553 A1 1.37240 -0.00001 0.00404 0.00221 0.00624 1.37865 A2 1.49965 -0.00004 0.00165 0.00020 0.00185 1.50150 A3 2.59359 0.00020 0.00271 0.00333 0.00593 2.59952 A4 1.49777 0.00001 0.00061 0.00167 0.00229 1.50006 A5 2.04128 -0.00009 0.00302 -0.00129 0.00187 2.04315 A6 1.24235 0.00022 -0.00080 0.00141 0.00057 1.24292 A7 2.02960 0.00014 0.00113 0.00307 0.00436 2.03396 A8 2.01050 -0.00006 -0.00052 -0.00189 -0.00242 2.00808 A9 2.14707 -0.00007 -0.00234 -0.00027 -0.00246 2.14461 A10 1.74025 -0.00004 -0.00300 -0.00207 -0.00499 1.73527 A11 2.09744 0.00003 0.00000 0.00009 0.00009 2.09752 A12 2.07695 0.00002 -0.00024 0.00037 0.00013 2.07707 A13 2.10880 -0.00005 0.00024 -0.00046 -0.00022 2.10859 A14 1.19949 0.00016 0.03065 0.00078 0.03147 1.23096 A15 1.17699 0.00009 0.03164 0.00018 0.03183 1.20882 A16 1.18105 0.00011 0.03225 -0.00058 0.03168 1.21273 A17 1.87609 0.00009 0.03288 0.00003 0.03303 1.90912 A18 1.86637 0.00019 0.03288 0.00073 0.03380 1.90017 A19 1.84794 0.00012 0.03398 -0.00032 0.03381 1.88175 A20 2.09555 -0.00009 0.00032 -0.00053 -0.00021 2.09534 A21 2.06417 0.00001 -0.00009 0.00009 0.00000 2.06416 A22 2.12347 0.00008 -0.00023 0.00044 0.00021 2.12369 A23 2.22657 -0.00005 -0.00536 -0.00033 -0.00570 2.22087 A24 2.23863 -0.00012 -0.00578 -0.00082 -0.00660 2.23203 A25 1.81430 0.00017 0.01317 0.00121 0.01454 1.82884 A26 2.09232 0.00007 -0.00010 0.00021 0.00011 2.09243 A27 2.08418 0.00001 -0.00001 0.00022 0.00021 2.08439 A28 2.10669 -0.00008 0.00011 -0.00043 -0.00032 2.10637 A29 2.26865 -0.00008 -0.00845 -0.00072 -0.00915 2.25950 A30 2.23287 0.00000 -0.00652 0.00050 -0.00602 2.22685 A31 1.78150 0.00008 0.01490 0.00020 0.01524 1.79674 A32 2.09925 0.00001 -0.00016 0.00010 -0.00006 2.09919 A33 2.10156 0.00001 -0.00013 0.00009 -0.00004 2.10152 A34 2.08237 -0.00002 0.00029 -0.00019 0.00010 2.08247 A35 2.24151 -0.00002 -0.00708 -0.00036 -0.00740 2.23411 A36 2.25651 -0.00003 -0.00794 0.00020 -0.00771 2.24880 A37 1.78510 0.00005 0.01467 0.00014 0.01497 1.80007 A38 2.08656 -0.00007 0.00030 -0.00027 0.00004 2.08660 A39 2.06061 0.00002 0.00003 0.00023 0.00026 2.06087 A40 2.13567 0.00005 -0.00031 0.00003 -0.00027 2.13539 A41 1.95864 -0.00005 -0.00228 -0.00319 -0.00553 1.95311 A42 1.94775 0.00011 -0.00282 -0.00024 -0.00309 1.94466 A43 1.90822 -0.00023 0.00298 -0.00347 -0.00044 1.90778 A44 2.09526 0.00005 -0.00036 0.00039 0.00003 2.09529 A45 2.09088 -0.00008 0.00019 -0.00041 -0.00022 2.09067 A46 2.09702 0.00003 0.00018 0.00001 0.00019 2.09721 A47 1.86288 -0.00002 -0.00090 -0.00046 -0.00137 1.86150 A48 1.81814 0.00001 0.00207 -0.00055 0.00145 1.81959 A49 1.78595 0.00001 0.00340 0.00057 0.00404 1.78999 A50 2.04480 0.00008 0.00065 -0.00036 0.00029 2.04510 A51 1.82639 0.00003 0.00172 -0.00105 0.00063 1.82701 A52 1.86057 -0.00005 0.00162 -0.00246 -0.00086 1.85971 A53 1.78071 -0.00012 0.00353 -0.00040 0.00318 1.78389 A54 2.19115 0.00008 0.00013 0.00002 0.00016 2.19130 A55 1.97015 -0.00013 0.00025 -0.00057 -0.00032 1.96983 A56 2.12189 0.00006 -0.00039 0.00055 0.00016 2.12205 A57 1.63882 -0.00008 -0.00788 -0.00088 -0.00882 1.63000 A58 1.82658 0.00008 -0.00025 0.00097 0.00073 1.82731 A59 1.26526 0.00000 -0.00030 0.00013 -0.00015 1.26511 A60 1.64606 -0.00023 -0.00851 -0.00134 -0.00990 1.63616 A61 1.82861 -0.00003 -0.00077 0.00055 -0.00021 1.82840 A62 1.26393 0.00013 0.00046 -0.00058 -0.00008 1.26385 A63 1.92750 0.00000 -0.00017 -0.00007 -0.00024 1.92726 A64 2.13369 0.00033 0.00198 0.00368 0.00565 2.13934 A65 2.22712 -0.00029 0.00024 -0.00197 -0.00173 2.22539 A66 1.81561 -0.00001 -0.00131 -0.00015 -0.00147 1.81414 A67 2.14216 0.00016 0.00153 0.00312 0.00463 2.14679 A68 1.69469 -0.00007 0.00098 0.00024 0.00124 1.69593 A69 2.21888 -0.00012 0.00033 -0.00151 -0.00118 2.21770 A70 1.79481 0.00002 0.00109 0.00058 0.00167 1.79648 A71 1.81669 -0.00002 -0.00131 0.00012 -0.00118 1.81551 A72 1.64474 -0.00006 -0.00936 -0.00087 -0.01031 1.63443 A73 1.83392 0.00004 -0.00069 0.00079 0.00011 1.83403 A74 1.27731 0.00004 -0.00051 0.00012 -0.00037 1.27694 A75 1.63041 -0.00001 -0.00844 0.00028 -0.00825 1.62216 A76 1.83662 0.00008 -0.00003 0.00035 0.00033 1.83695 A77 1.28559 0.00005 -0.00084 0.00031 -0.00051 1.28507 A78 1.64646 -0.00019 -0.00977 -0.00138 -0.01123 1.63523 A79 1.84602 -0.00013 -0.00096 -0.00060 -0.00157 1.84445 A80 1.28783 0.00010 -0.00022 -0.00120 -0.00140 1.28644 A81 1.62817 -0.00004 -0.00845 -0.00043 -0.00896 1.61921 A82 1.84059 0.00001 -0.00057 0.00012 -0.00043 1.84016 A83 1.27928 0.00000 -0.00051 -0.00018 -0.00067 1.27862 A84 1.80620 0.00009 -0.00074 0.00078 0.00004 1.80624 A85 2.25448 -0.00005 0.00076 -0.00157 -0.00082 2.25366 A86 2.22075 0.00009 0.00066 0.00116 0.00183 2.22258 A87 1.78248 -0.00005 0.00176 -0.00013 0.00167 1.78415 A88 1.77472 -0.00003 -0.00148 0.00051 -0.00095 1.77377 A89 2.23983 0.00005 0.00165 0.00070 0.00233 2.24215 A90 1.77031 0.00000 -0.00151 -0.00007 -0.00156 1.76875 A91 2.20554 0.00002 0.00010 -0.00075 -0.00063 2.20491 A92 1.78166 0.00002 0.00255 0.00022 0.00278 1.78444 A93 1.79062 -0.00006 -0.00155 0.00031 -0.00123 1.78939 A94 2.27235 0.00002 -0.00032 -0.00011 -0.00044 2.27192 A95 1.75707 0.00002 -0.00038 0.00085 0.00047 1.75755 A96 2.18059 0.00007 0.00213 0.00010 0.00223 2.18282 A97 1.78729 -0.00003 0.00206 -0.00051 0.00157 1.78886 A98 1.78587 -0.00008 -0.00178 0.00028 -0.00148 1.78440 A99 2.23401 0.00021 0.00246 0.00099 0.00346 2.23747 A100 2.24928 -0.00023 -0.00159 -0.00168 -0.00329 2.24599 A101 1.76791 0.00002 -0.00130 0.00095 -0.00033 1.76758 A102 2.38154 -0.00009 0.01064 -0.00110 0.00960 2.39113 A103 2.37050 0.00021 0.01192 -0.00010 0.01189 2.38239 A104 1.54498 0.00021 0.00359 0.00044 0.00411 1.54909 A105 2.35953 0.00002 0.01214 -0.00085 0.01134 2.37087 D1 0.00048 -0.00005 0.00054 -0.00113 -0.00060 -0.00011 D2 2.10771 -0.00012 0.00032 -0.00179 -0.00148 2.10623 D3 -2.09145 -0.00011 0.00049 -0.00192 -0.00145 -2.09290 D4 -2.06857 0.00003 -0.00158 0.00068 -0.00087 -2.06944 D5 0.03867 -0.00003 -0.00180 0.00002 -0.00176 0.03690 D6 2.12268 -0.00002 -0.00163 -0.00011 -0.00172 2.12096 D7 0.28093 0.00011 0.00493 0.00154 0.00647 0.28740 D8 2.38816 0.00004 0.00471 0.00088 0.00558 2.39374 D9 -1.81100 0.00005 0.00488 0.00076 0.00562 -1.80538 D10 2.05791 0.00010 0.00097 0.00119 0.00216 2.06007 D11 -2.11804 0.00003 0.00074 0.00054 0.00127 -2.11677 D12 -0.03403 0.00004 0.00091 0.00041 0.00131 -0.03271 D13 1.07637 -0.00015 -0.00040 -0.00305 -0.00345 1.07292 D14 -1.07243 0.00011 -0.00061 0.00403 0.00345 -1.06898 D15 2.46253 -0.00017 0.00290 -0.00121 0.00161 2.46414 D16 0.31372 0.00009 0.00269 0.00587 0.00851 0.32223 D17 -1.91228 -0.00013 0.00132 -0.00254 -0.00124 -1.91352 D18 2.22210 0.00014 0.00111 0.00454 0.00566 2.22776 D19 -0.31109 -0.00012 -0.00297 -0.00526 -0.00819 -0.31929 D20 -2.45990 0.00015 -0.00318 0.00182 -0.00129 -2.46119 D21 0.91217 0.00004 0.00348 0.00054 0.00402 0.91619 D22 -0.96947 0.00003 -0.00078 0.00029 -0.00052 -0.97000 D23 -0.39775 0.00004 -0.00145 -0.00236 -0.00373 -0.40148 D24 -2.27939 0.00004 -0.00571 -0.00261 -0.00827 -2.28767 D25 -1.80715 -0.00015 -0.00132 -0.00270 -0.00408 -1.81123 D26 2.59439 -0.00016 -0.00559 -0.00295 -0.00862 2.58577 D27 2.34902 0.00003 0.00565 0.00272 0.00838 2.35740 D28 0.46738 0.00003 0.00139 0.00247 0.00384 0.47122 D29 -1.96437 -0.00004 -0.00033 0.00280 0.00245 -1.96192 D30 -1.67361 0.00011 0.00452 0.00557 0.01011 -1.66350 D31 0.27507 0.00009 0.00777 0.00499 0.01285 0.28791 D32 2.60932 -0.00007 0.00241 0.00166 0.00400 2.61332 D33 0.95180 -0.00004 0.00282 -0.00085 0.00200 0.95381 D34 -0.92646 0.00010 -0.00236 0.00091 -0.00145 -0.92791 D35 2.26315 -0.00007 0.00752 0.00190 0.00942 2.27256 D36 0.38488 0.00006 0.00233 0.00367 0.00596 0.39084 D37 -0.48606 -0.00001 0.00009 -0.00224 -0.00213 -0.48818 D38 -2.36432 0.00013 -0.00510 -0.00047 -0.00558 -2.36990 D39 -2.73355 0.00016 0.00522 0.00262 0.00785 -2.72570 D40 1.67137 0.00029 0.00003 0.00439 0.00439 1.67576 D41 0.00211 -0.00001 0.00004 -0.00027 -0.00023 0.00188 D42 -3.14078 -0.00001 -0.00022 0.00025 0.00003 -3.14075 D43 -3.13925 -0.00002 -0.00065 0.00003 -0.00062 -3.13987 D44 0.00104 -0.00002 -0.00091 0.00055 -0.00036 0.00068 D45 -0.00189 -0.00001 -0.00027 0.00013 -0.00015 -0.00204 D46 -3.13699 -0.00001 -0.00157 0.00104 -0.00053 -3.13752 D47 3.13947 0.00001 0.00043 -0.00018 0.00025 3.13972 D48 0.00437 0.00000 -0.00087 0.00074 -0.00013 0.00424 D49 1.62357 -0.00005 -0.01989 0.00018 -0.01980 1.60377 D50 -1.62524 0.00005 0.01974 0.00110 0.02085 -1.60439 D51 0.64047 -0.00021 -0.05724 -0.00053 -0.05762 0.58285 D52 -2.60835 -0.00010 -0.01761 0.00039 -0.01696 -2.62531 D53 2.61824 0.00006 0.01766 -0.00053 0.01684 2.63508 D54 -0.63057 0.00016 0.05729 0.00039 0.05749 -0.57308 D55 1.56365 -0.00003 -0.02016 0.00066 -0.01953 1.54411 D56 -1.60100 0.00003 0.02090 -0.00051 0.02050 -1.58051 D57 2.56056 0.00017 0.01643 0.00175 0.01791 2.57847 D58 -0.60409 0.00023 0.05749 0.00058 0.05794 -0.54615 D59 0.57040 -0.00014 -0.05692 0.00105 -0.05570 0.51470 D60 -2.59425 -0.00008 -0.01585 -0.00011 -0.01567 -2.60992 D61 1.58605 0.00000 -0.01991 0.00108 -0.01890 1.56715 D62 -1.56934 0.00005 0.02115 -0.00138 0.01985 -1.54948 D63 0.57989 -0.00014 -0.05634 0.00096 -0.05526 0.52462 D64 -2.57550 -0.00009 -0.01527 -0.00150 -0.01651 -2.59201 D65 2.57674 0.00010 0.01649 0.00117 0.01739 2.59412 D66 -0.57865 0.00016 0.05756 -0.00129 0.05614 -0.52251 D67 -0.00119 0.00001 0.00015 0.00055 0.00070 -0.00050 D68 3.14088 -0.00001 0.00050 -0.00146 -0.00096 3.13992 D69 -3.14144 0.00001 0.00042 0.00001 0.00042 -3.14101 D70 0.00064 -0.00001 0.00077 -0.00200 -0.00123 -0.00060 D71 -0.00224 0.00000 0.00198 -0.00441 -0.00243 -0.00467 D72 3.14013 -0.00001 0.00246 -0.00572 -0.00326 3.13687 D73 3.13802 0.00000 0.00172 -0.00388 -0.00216 3.13586 D74 -0.00279 -0.00001 0.00220 -0.00519 -0.00299 -0.00578 D75 -1.71768 0.00012 0.03717 0.00042 0.03764 -1.68004 D76 -0.44511 0.00010 0.03487 0.00033 0.03523 -0.40988 D77 1.51060 0.00004 0.00552 -0.00024 0.00527 1.51587 D78 2.78317 0.00002 0.00322 -0.00033 0.00287 2.78604 D79 1.71465 -0.00003 -0.03761 -0.00003 -0.03765 1.67700 D80 0.44164 -0.00011 -0.03595 0.00091 -0.03506 0.40658 D81 -1.51445 0.00005 -0.00561 0.00067 -0.00494 -1.51939 D82 -2.78747 -0.00003 -0.00395 0.00161 -0.00234 -2.78981 D83 0.00006 -0.00001 -0.00010 -0.00068 -0.00078 -0.00071 D84 3.14084 0.00000 0.00052 -0.00057 -0.00006 3.14078 D85 3.14117 0.00002 -0.00046 0.00136 0.00090 -3.14112 D86 -0.00124 0.00003 0.00016 0.00146 0.00162 0.00038 D87 -1.67502 0.00005 0.03837 -0.00107 0.03731 -1.63771 D88 -0.38851 0.00008 0.03542 -0.00118 0.03425 -0.35426 D89 1.48517 0.00001 0.00506 -0.00014 0.00492 1.49009 D90 2.77168 0.00003 0.00211 -0.00024 0.00185 2.77353 D91 1.67670 -0.00010 -0.03809 -0.00047 -0.03860 1.63811 D92 0.38540 -0.00015 -0.03497 -0.00086 -0.03585 0.34955 D93 -1.48296 -0.00006 -0.00571 -0.00140 -0.00708 -1.49004 D94 -2.77426 -0.00010 -0.00259 -0.00179 -0.00434 -2.77860 D95 0.00016 -0.00001 -0.00013 0.00053 0.00040 0.00056 D96 3.11397 0.00002 0.00085 0.00051 0.00136 3.11533 D97 -3.14062 -0.00002 -0.00074 0.00043 -0.00031 -3.14094 D98 -0.02681 0.00001 0.00024 0.00041 0.00064 -0.02617 D99 -1.65835 0.00006 0.03729 -0.00116 0.03616 -1.62218 D100 -0.36047 0.00011 0.03441 -0.00278 0.03166 -0.32881 D101 1.49418 0.00002 0.00448 0.00079 0.00528 1.49945 D102 2.79205 0.00007 0.00161 -0.00083 0.00077 2.79283 D103 1.69108 -0.00014 -0.03994 0.00084 -0.03914 1.65194 D104 0.40699 -0.00013 -0.03713 0.00114 -0.03602 0.37098 D105 -1.46157 -0.00009 -0.00674 -0.00114 -0.00789 -1.46946 D106 -2.74566 -0.00009 -0.00393 -0.00083 -0.00476 -2.75043 D107 0.00075 0.00001 0.00032 -0.00025 0.00007 0.00082 D108 3.13584 0.00002 0.00162 -0.00118 0.00044 3.13628 D109 -3.11181 -0.00002 -0.00071 -0.00023 -0.00094 -3.11276 D110 0.02327 -0.00001 0.00059 -0.00116 -0.00056 0.02270 D111 2.76226 -0.00006 -0.00310 -0.00494 -0.00804 2.75422 D112 -0.40795 -0.00003 -0.00208 -0.00497 -0.00705 -0.41500 D113 -1.82492 0.00004 -0.00082 0.00176 0.00088 -1.82403 D114 0.75761 0.00010 0.00107 0.00562 0.00663 0.76424 D115 0.34597 -0.00003 -0.00390 -0.00335 -0.00728 0.33869 D116 2.92850 0.00003 -0.00201 0.00051 -0.00153 2.92696 D117 1.83097 -0.00011 0.00064 -0.00322 -0.00253 1.82844 D118 -0.09334 -0.00013 -0.00199 -0.00527 -0.00726 -0.10060 D119 -0.75539 -0.00014 -0.00036 -0.00758 -0.00791 -0.76331 D120 -0.34627 0.00006 0.00342 0.00357 0.00702 -0.33925 D121 -2.27058 0.00003 0.00079 0.00152 0.00229 -2.26829 D122 -2.93263 0.00002 0.00242 -0.00079 0.00164 -2.93100 D123 0.28304 -0.00008 -0.00102 -0.00077 -0.00180 0.28124 D124 -1.78173 -0.00006 -0.00339 -0.00029 -0.00372 -1.78545 D125 1.03425 -0.00002 -0.00390 0.00032 -0.00358 1.03067 D126 2.18739 -0.00007 0.00226 -0.00131 0.00092 2.18831 D127 0.12262 -0.00006 -0.00011 -0.00082 -0.00100 0.12162 D128 2.93860 -0.00002 -0.00062 -0.00021 -0.00086 2.93774 D129 1.80770 0.00002 0.00110 -0.00050 0.00065 1.80835 D130 -0.20992 -0.00004 -0.00203 -0.00116 -0.00316 -0.21308 D131 -0.95071 -0.00002 0.00065 -0.00157 -0.00092 -0.95163 D132 -0.13048 0.00004 0.00019 -0.00002 0.00022 -0.13026 D133 -2.14810 -0.00002 -0.00294 -0.00068 -0.00359 -2.15169 D134 -2.88890 0.00000 -0.00026 -0.00109 -0.00135 -2.89025 D135 -1.79257 0.00001 -0.00297 0.00100 -0.00200 -1.79457 D136 0.23986 0.00001 -0.00056 0.00108 0.00049 0.24036 D137 0.97575 0.00001 -0.00314 0.00217 -0.00096 0.97479 D138 0.14395 -0.00007 0.00066 -0.00215 -0.00157 0.14238 D139 2.17638 -0.00007 0.00307 -0.00207 0.00092 2.17730 D140 2.91227 -0.00007 0.00049 -0.00099 -0.00054 2.91174 D141 1.78896 0.00008 0.00208 0.00027 0.00236 1.79131 D142 -1.03209 0.00008 0.00440 -0.00119 0.00322 -1.02886 D143 -0.12160 0.00011 -0.00174 0.00239 0.00071 -0.12089 D144 -2.94264 0.00011 0.00058 0.00092 0.00158 -2.94106 D145 3.14065 0.00002 -0.00215 0.00392 0.00177 -3.14076 D146 -0.00020 0.00000 -0.00169 0.00267 0.00098 0.00078 D147 -0.46515 0.00009 0.00436 -0.00085 0.00350 -0.46165 D148 1.40736 0.00008 0.00708 0.00125 0.00838 1.41573 D149 2.22829 0.00008 0.00540 0.00196 0.00739 2.23569 D150 -2.28287 -0.00001 0.00218 -0.00214 0.00000 -2.28287 D151 -0.41036 -0.00003 0.00490 -0.00004 0.00488 -0.40548 D152 0.41058 -0.00003 0.00322 0.00068 0.00390 0.41448 D153 0.17697 0.00004 0.01011 -0.00086 0.00929 0.18626 D154 1.73895 -0.00008 0.00159 -0.00209 -0.00053 1.73842 D155 0.46477 -0.00010 -0.00355 0.00073 -0.00283 0.46194 D156 -2.22887 -0.00004 -0.00524 -0.00152 -0.00678 -2.23566 D157 2.28239 -0.00006 -0.00172 0.00172 0.00002 2.28241 D158 -0.41125 0.00000 -0.00341 -0.00054 -0.00394 -0.41519 D159 -0.15801 -0.00010 -0.00881 -0.00462 -0.01347 -0.17148 D160 -1.72683 0.00010 0.00003 -0.00285 -0.00280 -1.72963 D161 -1.00443 -0.00023 -0.00012 -0.00501 -0.00514 -1.00957 D162 1.65652 -0.00007 0.00227 -0.00056 0.00168 1.65820 D163 -0.12159 0.00013 0.00188 0.00382 0.00570 -0.11588 D164 2.24719 0.00010 0.00336 0.00234 0.00571 2.25290 D165 -2.32010 -0.00002 -0.00048 0.00020 -0.00028 -2.32038 D166 0.04868 -0.00005 0.00099 -0.00128 -0.00027 0.04841 D167 -0.59159 0.00003 0.00667 0.00051 0.00720 -0.58440 D168 1.42106 0.00008 0.00805 0.00105 0.00914 1.43020 D169 2.23641 0.00007 0.00720 0.00118 0.00840 2.24481 D170 -2.41515 -0.00003 0.00462 -0.00056 0.00404 -2.41111 D171 -0.40249 0.00002 0.00599 -0.00002 0.00598 -0.39651 D172 0.41285 0.00001 0.00514 0.00010 0.00525 0.41810 D173 0.15630 0.00003 0.00901 0.00111 0.01017 0.16647 D174 1.72561 -0.00004 -0.00102 -0.00003 -0.00109 1.72452 D175 0.60400 0.00002 -0.00692 0.00095 -0.00599 0.59801 D176 -1.47066 -0.00002 -0.00822 0.00103 -0.00723 -1.47790 D177 -2.27451 -0.00004 -0.00674 0.00025 -0.00653 -2.28103 D178 2.43446 0.00011 -0.00449 0.00124 -0.00325 2.43121 D179 0.35980 0.00007 -0.00579 0.00132 -0.00450 0.35530 D180 -0.44405 0.00006 -0.00431 0.00054 -0.00379 -0.44784 D181 -0.15103 -0.00001 -0.00989 0.00121 -0.00872 -0.15976 D182 -1.70634 0.00002 -0.00057 0.00093 0.00041 -1.70593 D183 -0.60902 -0.00005 0.00852 -0.00161 0.00695 -0.60207 D184 2.27974 -0.00010 0.00647 -0.00087 0.00561 2.28534 D185 -2.44469 0.00003 0.00673 -0.00138 0.00539 -2.43930 D186 0.44407 -0.00002 0.00468 -0.00063 0.00405 0.44812 D187 0.12405 0.00007 0.00905 0.00533 0.01443 0.13848 D188 1.69454 -0.00007 -0.00127 0.00368 0.00238 1.69692 D189 0.57375 0.00000 -0.00636 0.00118 -0.00520 0.56855 D190 -1.44608 -0.00002 -0.00775 0.00054 -0.00725 -1.45333 D191 -2.25687 -0.00002 -0.00684 0.00022 -0.00665 -2.26352 D192 2.40911 0.00002 -0.00441 0.00144 -0.00297 2.40614 D193 0.38928 0.00001 -0.00580 0.00079 -0.00502 0.38426 D194 -0.42150 0.00000 -0.00489 0.00048 -0.00442 -0.42593 D195 -0.16578 0.00000 -0.00823 -0.00097 -0.00925 -0.17503 D196 -1.71571 0.00004 0.00088 -0.00042 0.00050 -1.71521 D197 -0.02035 0.00002 0.00178 0.00011 0.00187 -0.01848 D198 2.34552 0.00005 0.00224 0.00016 0.00239 2.34791 D199 -2.35318 -0.00004 -0.00058 -0.00075 -0.00134 -2.35452 D200 0.01270 -0.00002 -0.00012 -0.00070 -0.00083 0.01187 D201 1.21190 0.00015 -0.00533 0.00257 -0.00274 1.20916 D202 -1.67371 0.00010 -0.00405 0.00126 -0.00279 -1.67650 Item Value Threshold Converged? Maximum Force 0.000621 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.192480 0.001800 NO RMS Displacement 0.014695 0.001200 NO Predicted change in Energy=-1.482292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.088357 -1.012619 1.666984 2 6 0 0.320292 0.892347 -3.457471 3 52 0 0.940955 0.861885 7.691978 4 6 0 1.225630 0.535986 -4.484080 5 48 0 3.475300 0.532217 6.338704 6 6 0 2.030721 -0.618912 -4.349053 7 48 0 -0.656764 2.806202 6.274711 8 6 0 1.930440 -1.408551 -3.197115 9 48 0 -0.479082 -1.654171 7.642789 10 6 0 1.023855 -1.054129 -2.162654 11 52 0 2.951841 -0.893433 1.727184 12 6 0 0.219200 0.105862 -2.304339 13 52 0 -1.518056 1.529028 1.336109 14 16 0 0.912564 -2.139799 -0.718097 15 52 0 -1.332201 -3.401211 2.843014 16 6 0 1.299024 1.401276 -5.688633 17 52 0 4.975367 2.555709 4.908875 18 8 0 0.622835 2.426714 -5.884818 19 52 0 5.140532 -1.829999 6.237692 20 8 0 2.226747 0.951623 -6.620853 21 48 0 4.057400 -2.718260 3.648027 22 1 0 -0.290731 1.781556 -3.579557 23 48 0 3.886809 1.763743 2.293514 24 1 0 2.720237 -0.883501 -5.143068 25 1 0 2.543822 -2.297228 -3.084976 26 52 0 -3.520196 2.953538 5.970540 27 52 0 0.272829 5.088407 4.765552 28 1 0 -0.480542 0.383192 -1.522032 29 52 0 0.627295 -4.317500 7.613749 30 52 0 -3.324101 -2.125006 7.554750 31 1 0 2.246407 1.549646 -7.401483 32 48 0 0.267584 3.600247 2.222188 33 48 0 -3.511813 1.494463 3.406797 34 48 0 -3.336176 -2.376817 4.619953 35 48 0 0.586410 -4.508342 4.665950 36 48 0 3.014055 4.522503 4.155530 37 48 0 3.341092 -4.018656 6.751802 38 52 0 2.903464 4.217279 1.178062 39 52 0 3.281488 -5.438294 4.119975 40 48 0 -4.468104 0.297949 6.521311 41 52 0 -5.473071 -0.573945 3.857488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.482329 0.000000 3 Te 6.393262 11.166753 0.000000 4 C 6.477679 1.414410 12.183745 0.000000 5 Cd 6.075454 10.298001 2.891873 11.054126 0.000000 6 C 6.390477 2.450386 12.180591 1.414282 10.846201 7 Cd 6.011458 9.966586 2.888204 11.155665 4.716890 8 C 5.281265 2.820371 11.167197 2.436034 9.853173 9 Cd 6.022832 11.416634 2.889543 12.440410 4.702984 10 C 3.988090 2.441377 10.039510 2.821028 8.988836 11 Te 3.043129 6.082328 6.534797 6.603246 4.855163 12 C 4.137269 1.399462 10.050814 2.439095 9.245873 13 Te 2.934874 5.173325 6.847547 6.510649 7.138151 14 S 2.821523 4.129028 8.929741 4.630385 7.969048 15 Te 2.938633 7.801377 6.844974 8.702318 7.127676 16 C 7.864911 2.488978 13.396265 1.484945 12.253501 17 Te 6.991718 9.717626 5.185671 10.313458 2.896400 18 O 8.328536 2.887529 13.670379 2.429049 12.694100 19 Te 6.992909 11.164322 5.195925 11.656790 2.891932 20 O 8.826449 3.693924 14.370750 2.395994 13.026316 21 Cd 4.901127 8.802873 6.235640 9.205445 4.259600 22 H 5.947651 1.085793 11.375867 2.160777 10.682497 23 Cd 4.889036 6.822991 6.215691 7.384108 4.248477 24 H 7.367610 3.428500 13.074809 2.164038 11.593338 25 H 5.582089 3.905922 11.344246 3.423774 9.883277 26 Te 6.784431 10.386782 5.219218 11.733137 7.411835 27 Te 6.852306 9.231863 5.184000 10.353167 5.787011 28 H 3.503130 2.155574 9.335298 3.421710 8.801254 29 Te 6.840936 12.239635 5.189463 13.048824 5.766856 30 Te 6.809789 11.985617 5.208747 13.142083 7.400773 31 H 9.708420 4.438152 15.165414 3.252803 13.832501 32 Cd 4.659772 6.292379 6.153914 7.435159 6.053755 33 Cd 4.586115 7.884526 6.212091 9.253539 7.638177 34 Cd 4.596672 9.449972 6.182263 10.591408 7.603472 35 Cd 4.655018 9.758496 6.174292 10.467899 6.045745 36 Cd 6.815819 8.853936 5.495847 9.681614 4.571802 37 Cd 6.830283 11.724865 5.519445 12.307112 4.571555 38 Te 6.044987 6.262278 7.585593 6.958944 6.367017 39 Te 6.079443 10.308414 7.611147 10.674659 6.372388 40 Cd 6.668152 11.084139 5.562950 12.393301 7.948955 41 Te 5.829741 9.445723 7.609510 10.755756 9.351650 6 7 8 9 10 6 C 0.000000 7 Cd 11.481217 0.000000 8 C 1.400196 10.685188 0.000000 9 Cd 12.295331 4.668848 11.107189 0.000000 10 C 2.446127 9.429515 1.420430 9.938088 0.000000 11 Te 6.151787 6.883990 5.055426 6.880722 4.344398 12 C 2.826263 9.036550 2.453332 10.125743 1.418846 13 Te 7.037651 5.173276 6.408714 7.140479 5.037396 14 S 4.092336 8.707760 2.777827 8.489814 1.810472 15 Te 8.412863 7.124937 7.148334 5.178591 6.009701 16 C 2.531998 12.203300 3.808081 13.792181 4.305493 17 Te 10.220489 5.800789 9.523340 7.412718 8.868591 18 O 3.690061 12.232559 4.862390 14.172649 5.111907 19 Te 11.100308 7.423232 9.974863 5.795281 9.386950 20 O 2.768769 13.343525 4.168957 14.750023 5.034435 21 Cd 8.512813 7.722855 7.286649 6.137595 6.762820 22 H 3.426880 9.914155 3.905975 11.738004 3.431743 23 Cd 7.296973 6.130309 6.636101 7.704407 5.999529 24 H 1.084389 12.465301 2.164761 13.202565 3.433613 25 H 2.162847 11.130700 1.085615 11.164068 2.169395 26 Te 12.250268 2.883310 11.523157 5.768516 10.141925 27 Te 10.896775 2.889665 10.409716 7.369276 9.289501 28 H 3.911866 8.166470 3.439342 9.388547 2.177039 29 Te 12.599912 7.361315 11.270978 2.884135 10.314305 30 Te 13.139367 5.750652 11.988582 2.885060 10.699506 31 H 3.750532 14.037293 5.150483 15.621231 5.976588 32 Cd 8.005696 4.231768 7.564521 7.586127 6.439099 33 Cd 9.764182 4.254045 9.036440 6.087281 7.621442 34 Cd 10.598910 6.064748 9.475301 4.221699 8.170871 35 Cd 9.923910 7.591847 8.558207 4.259476 7.665036 36 Cd 9.986442 4.572912 9.508575 7.906597 8.659051 37 Cd 11.683507 7.923961 10.381885 4.580216 9.676029 38 Te 7.395906 6.375123 7.192976 9.365268 6.517750 39 Te 9.824220 9.387461 8.461912 6.393097 7.986816 40 Cd 12.698038 4.569296 11.760157 4.580479 10.363444 41 Te 11.120082 6.361224 10.260407 6.358877 8.870328 11 12 13 14 15 11 Te 0.000000 12 C 4.971830 0.000000 13 Te 5.099141 4.277420 0.000000 14 S 3.419280 2.835474 4.856745 0.000000 15 Te 5.087931 6.418851 5.158736 4.394501 0.000000 16 C 7.936740 3.781213 7.569628 6.115129 10.137862 17 Te 5.110224 8.980720 7.482198 8.379557 8.918413 18 O 8.624976 4.285919 7.584921 6.901593 10.675295 19 Te 5.100217 10.046560 8.924427 8.145839 7.475883 20 O 8.580194 4.835065 8.813070 6.791649 11.008090 21 Cd 2.870869 7.624834 7.380388 5.411806 5.492018 22 H 6.769885 2.166601 5.072856 5.001289 8.318362 23 Cd 2.873235 6.110661 5.494022 5.757914 7.363203 24 H 6.874162 3.910552 8.109449 4.942301 9.302614 25 H 5.029315 3.433381 7.119346 2.878872 7.168222 26 Te 8.642483 9.516615 5.245545 9.504173 7.412933 27 Te 7.224347 8.649392 5.257141 9.095418 8.851321 28 H 4.895757 1.085612 3.249361 2.992080 5.839577 29 Te 7.195790 10.867434 8.842691 8.616462 5.238236 30 Te 8.652441 10.711366 7.435405 9.294597 5.272269 31 H 9.476225 5.672298 9.514048 7.749760 11.927579 32 Cd 5.257701 5.718611 2.874647 6.481466 7.208685 33 Cd 7.092388 6.961734 2.874719 7.056750 5.388523 34 Cd 7.078679 8.170080 5.417086 6.826621 2.867544 35 Cd 5.224861 8.367236 7.208776 5.891039 2.868781 36 Cd 5.935747 8.309503 6.119645 8.517909 9.132243 37 Cd 5.930035 10.429360 9.149747 8.076339 6.123686 38 Te 5.140355 6.019646 5.177018 6.926149 8.874363 39 Te 5.146832 9.021479 8.906689 6.316550 5.202543 40 Cd 8.913956 9.994989 6.091359 9.343620 6.086669 41 Te 8.695942 8.416186 5.140232 8.010257 5.115603 16 17 18 19 20 16 C 0.000000 17 Te 11.276320 0.000000 18 O 1.243882 11.638942 0.000000 19 Te 12.939690 4.585571 13.619268 0.000000 20 O 1.389925 11.960879 2.300039 13.474782 0.000000 21 Cd 10.571303 5.499741 11.364071 2.944240 11.057542 22 H 2.668359 10.019211 2.562237 11.786447 4.034349 23 Cd 8.398970 2.941476 8.830525 5.481181 9.103916 24 H 2.745487 10.860724 3.988335 11.673705 2.407293 25 H 4.691214 9.662560 5.817639 9.688826 4.812275 26 Te 12.711047 8.570881 12.569477 9.897566 13.984928 27 Te 11.132745 5.343124 10.983510 8.586390 12.271145 28 H 4.643697 8.708808 4.942400 9.834024 5.800905 29 Te 14.495137 8.571060 15.089590 5.333901 15.262562 30 Te 14.463580 9.888929 14.728150 8.571563 15.531429 31 H 1.963008 12.649280 2.388621 14.346604 0.983565 32 Cd 8.275291 5.520196 8.199203 8.328113 9.436785 33 Cd 10.289786 8.684165 10.212664 9.691703 11.566309 34 Cd 11.917468 9.669283 12.210565 8.647004 12.976146 35 Cd 11.943568 8.320022 12.625966 5.512162 12.644914 36 Cd 10.468569 2.877943 10.531802 7.015097 11.379872 37 Cd 13.722615 7.020649 14.443541 2.879673 14.309904 38 Te 7.593129 4.579581 7.634898 8.195969 8.482071 39 Te 12.121002 8.209487 13.000871 4.578271 12.542285 40 Cd 13.548426 9.842590 13.577972 9.845532 14.763631 41 Te 11.869760 10.957646 11.877564 10.949503 13.092371 21 22 23 24 25 21 Cd 0.000000 22 H 9.559945 0.000000 23 Cd 4.685313 7.207296 0.000000 24 H 9.079521 4.314282 7.979445 0.000000 25 H 6.913864 4.991571 6.871918 2.503096 0.000000 26 Te 9.745939 10.149253 8.354631 13.310829 12.097323 27 Te 8.747336 8.994093 5.497746 11.825153 11.015254 28 H 7.545955 2.494966 5.961382 4.996138 4.332923 29 Te 5.481800 12.780115 8.712683 13.375692 11.055193 30 Te 8.372633 12.183404 9.736539 14.117717 12.151788 31 H 11.982753 4.593253 9.835127 3.353380 5.789570 32 Cd 7.504615 6.105702 4.059140 8.964737 8.253936 33 Cd 8.665922 7.698502 7.486756 10.844047 9.653536 34 Cd 7.464997 9.684976 8.644540 11.585626 9.692608 35 Cd 4.035881 10.407717 7.473964 10.672841 8.294417 36 Cd 7.333128 8.846806 3.440865 10.759886 9.957649 37 Cd 3.440574 12.392319 7.321904 12.316761 10.018042 38 Te 7.452114 6.226602 2.868979 8.124544 7.793692 39 Te 2.867640 11.143149 7.454644 10.337558 7.894414 40 Cd 9.488809 11.030823 9.477731 13.752302 12.173036 41 Te 9.770968 9.365611 9.773338 12.175226 10.744212 26 27 28 29 30 26 Te 0.000000 27 Te 4.516271 0.000000 28 H 8.484387 7.889255 0.000000 29 Te 8.530522 9.834072 10.333746 0.000000 30 Te 5.323512 8.529411 9.836913 4.519297 0.000000 31 H 14.629956 12.823985 6.585196 16.201916 16.377500 32 Cd 5.368021 2.946752 4.992827 9.585876 8.609002 33 Cd 2.949873 5.393159 5.892104 8.283089 5.508294 34 Cd 5.501876 8.293111 7.314115 5.332744 2.945604 35 Cd 8.616601 9.602388 7.959687 2.954252 5.414568 36 Cd 6.960772 2.864733 7.847345 9.787826 9.793686 37 Cd 9.813213 9.813157 10.121141 2.863032 6.975345 38 Te 8.113464 4.533122 5.782926 10.928928 10.939346 39 Te 10.959486 10.967235 8.937271 4.528507 8.149193 40 Cd 2.872983 6.964742 8.977933 6.961241 2.871837 41 Te 4.552125 8.118015 7.401398 8.083202 4.549022 31 32 33 34 35 31 H 0.000000 32 Cd 10.036720 0.000000 33 Cd 12.246594 4.485696 0.000000 34 Cd 13.823794 7.379814 4.060715 0.000000 35 Cd 13.604328 8.474835 7.376622 4.464548 0.000000 36 Cd 11.957914 3.483026 7.233020 9.388383 9.365369 37 Cd 15.248600 9.381446 9.409881 7.199050 3.489820 38 Te 9.008695 2.901516 7.316883 9.708854 9.678356 39 Te 13.514684 9.714959 9.732455 7.308631 2.902817 40 Cd 15.507920 7.198219 3.470783 3.471426 7.217402 41 Te 13.815368 7.283762 2.885821 2.897934 7.269827 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.933027 0.000000 38 Te 2.995114 9.954332 0.000000 39 Te 9.964449 2.990892 10.100884 0.000000 40 Cd 8.912153 8.925791 9.912188 9.936149 0.000000 41 Te 9.904237 9.896088 10.015063 10.018637 2.977601 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 0.836278 -0.071097 2.570456 2 6 0 5.611619 -0.793653 5.164672 3 52 0 -1.576742 -0.068971 -3.349944 4 6 0 6.428489 0.148484 5.832248 5 48 0 0.121052 2.245780 -3.000152 6 6 0 5.927911 1.438408 6.125012 7 48 0 -0.038772 -2.466690 -2.873168 8 6 0 4.622527 1.781389 5.752338 9 48 0 -3.699129 0.024094 -1.391303 10 6 0 3.798713 0.839320 5.080432 11 52 0 2.078690 2.465295 1.437423 12 6 0 4.307114 -0.452985 4.789567 13 52 0 2.096180 -2.618168 1.836590 14 16 0 2.107111 1.331364 4.663081 15 52 0 -1.950434 0.125909 3.482043 16 6 0 7.806039 -0.257608 6.209751 17 52 0 2.947387 2.453273 -3.598410 18 8 0 8.316593 -1.371135 5.993801 19 52 0 -0.644604 4.893948 -2.125936 20 8 0 8.510014 0.753628 6.852955 21 48 0 0.085958 4.388540 0.681089 22 1 0 6.012605 -1.779551 4.949820 23 48 0 3.753787 1.892794 -0.825710 24 1 0 6.562435 2.152214 6.638588 25 1 0 4.229430 2.768867 5.973519 26 52 0 -0.880173 -4.994426 -1.770412 27 52 0 2.777450 -2.882241 -3.369528 28 1 0 3.684376 -1.182332 4.280840 29 52 0 -4.924980 2.352387 -0.210381 30 52 0 -5.067934 -2.163321 -0.100894 31 1 0 9.415241 0.447259 7.085553 32 48 0 3.525767 -2.154396 -0.613878 33 48 0 -0.094495 -4.270374 0.979171 34 48 0 -3.280049 -2.089839 2.238904 35 48 0 -3.101325 2.369374 2.113754 36 48 0 3.913635 -0.256117 -3.508280 37 48 0 -3.085213 4.501823 -0.648717 38 52 0 5.657006 -0.239738 -1.072895 39 52 0 -2.256304 5.146213 2.151838 40 48 0 -3.302391 -4.415909 -0.337857 41 52 0 -2.481120 -4.864227 2.488914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0101125 0.0095918 0.0080357 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3888.6263398530 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15832 LenP2D= 42128. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7595 S= 0.5048 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) = -1160.85498727 A.U. after 13 cycles Convg = 0.9266D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7595 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7595, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15832 LenP2D= 42128. 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 0.000589242 -0.000173247 0.000004207 2 6 0.000094079 -0.000103460 -0.000101333 3 52 -0.000061575 -0.000017977 0.000231231 4 6 0.000024782 0.000010048 0.000000948 5 48 0.000092200 0.000024662 -0.000125522 6 6 -0.000155582 -0.000004131 0.000122442 7 48 0.000099687 0.000091381 -0.000108137 8 6 -0.000020930 0.000145779 -0.000093922 9 48 -0.000049420 0.000030342 -0.000111911 10 6 -0.000012086 -0.000072824 0.000064535 11 52 -0.000035355 -0.000045063 -0.000469608 12 6 0.000069654 -0.000048661 -0.000033195 13 52 -0.000171456 0.000137854 0.000032467 14 16 -0.000348254 0.000131921 0.000211172 15 52 -0.000096741 -0.000177959 -0.000095203 16 6 -0.000054152 0.000131072 0.000025115 17 52 0.000001309 0.000107100 0.000019058 18 8 0.000061960 -0.000093289 0.000012469 19 52 0.000063579 -0.000177341 0.000116889 20 8 -0.000029123 -0.000050765 0.000117118 21 48 0.000025889 0.000362855 0.000105590 22 1 -0.000024827 0.000043587 0.000015272 23 48 0.000001290 -0.000174367 0.000205384 24 1 0.000044015 0.000003627 -0.000011498 25 1 0.000023260 -0.000040931 0.000013526 26 52 -0.000106164 -0.000039104 0.000001184 27 52 -0.000065678 -0.000063691 0.000038472 28 1 -0.000043362 0.000016046 0.000009044 29 52 -0.000013215 -0.000221865 0.000187244 30 52 -0.000042260 -0.000003563 0.000147443 31 1 0.000005872 0.000046784 -0.000116692 32 48 0.000142765 -0.000079797 -0.000164909 33 48 0.000099260 0.000028298 0.000031053 34 48 0.000000544 0.000040503 -0.000317366 35 48 -0.000040547 0.000084767 0.000000805 36 48 0.000015938 0.000041245 -0.000031196 37 48 -0.000018113 0.000104999 0.000027811 38 52 -0.000031690 0.000055546 0.000036773 39 52 -0.000083490 -0.000007147 -0.000106428 40 48 0.000067631 -0.000005830 0.000034873 41 52 -0.000018936 -0.000037406 0.000074794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589242 RMS 0.000122400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000351018 RMS 0.000063309 Search for a local minimum. Step number 53 out of a maximum of 100 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 51 52 53 DE= -1.30D-04 DEPred=-1.48D-04 R= 8.75D-01 SS= 1.41D+00 RLast= 3.20D-01 DXNew= 5.0454D+00 9.6131D-01 Trust test= 8.75D-01 RLast= 3.20D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 0 1 0 -1 0 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00168 0.00270 0.00409 0.00436 0.00755 Eigenvalues --- 0.00818 0.00967 0.01083 0.01307 0.01328 Eigenvalues --- 0.01356 0.01416 0.01570 0.01624 0.01724 Eigenvalues --- 0.01760 0.01849 0.01893 0.02268 0.02284 Eigenvalues --- 0.02312 0.02458 0.02502 0.02658 0.02674 Eigenvalues --- 0.02796 0.02862 0.02880 0.02915 0.03351 Eigenvalues --- 0.03878 0.04001 0.04036 0.04216 0.04705 Eigenvalues --- 0.05038 0.05449 0.05544 0.05612 0.05884 Eigenvalues --- 0.06122 0.06205 0.06345 0.06389 0.06485 Eigenvalues --- 0.06581 0.06600 0.06666 0.06771 0.06794 Eigenvalues --- 0.06870 0.07150 0.07180 0.07289 0.07423 Eigenvalues --- 0.07485 0.07535 0.07651 0.07707 0.07726 Eigenvalues --- 0.07753 0.07890 0.08154 0.08202 0.08281 Eigenvalues --- 0.08349 0.08461 0.08506 0.08678 0.09042 Eigenvalues --- 0.09169 0.09414 0.09611 0.09999 0.10071 Eigenvalues --- 0.10687 0.11131 0.11402 0.11618 0.12724 Eigenvalues --- 0.12915 0.13774 0.14062 0.14416 0.14681 Eigenvalues --- 0.15165 0.15823 0.16027 0.16088 0.16268 Eigenvalues --- 0.16831 0.17244 0.20987 0.21874 0.22192 Eigenvalues --- 0.23370 0.24233 0.25060 0.25423 0.25508 Eigenvalues --- 0.25812 0.27689 0.27738 0.28608 0.28811 Eigenvalues --- 0.29072 0.33493 0.36751 0.37050 0.37202 Eigenvalues --- 0.37246 0.37713 0.42908 0.44518 0.55097 Eigenvalues --- 0.63067 0.84923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-6.35367964D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.83071 -0.21745 -0.81163 0.30714 -0.10877 Iteration 1 RMS(Cart)= 0.01402163 RMS(Int)= 0.00024786 Iteration 2 RMS(Cart)= 0.00013944 RMS(Int)= 0.00024389 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024389 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 12.08152 0.00005 -0.02612 -0.01161 -0.03808 12.04343 R2 5.75068 -0.00001 -0.00006 -0.00116 -0.00106 5.74962 R3 5.54611 0.00013 0.00291 0.00085 0.00382 5.54992 R4 5.33191 -0.00035 -0.00720 0.00112 -0.00609 5.32582 R5 5.55321 0.00003 0.00462 -0.00028 0.00448 5.55769 R6 2.67285 -0.00011 0.00034 -0.00045 -0.00011 2.67274 R7 2.64460 0.00002 0.00020 -0.00023 -0.00003 2.64457 R8 2.05185 0.00005 0.00014 -0.00009 0.00005 2.05190 R9 5.46485 0.00014 -0.00235 0.00246 -0.00041 5.46444 R10 5.45791 0.00006 -0.00188 0.00220 -0.00026 5.45765 R11 5.46045 0.00013 -0.00071 0.00245 0.00112 5.46157 R12 2.67261 -0.00008 0.00016 -0.00004 0.00012 2.67272 R13 2.80614 -0.00002 -0.00005 0.00034 0.00030 2.80644 R14 5.47340 0.00006 -0.00156 0.00036 -0.00133 5.47207 R15 5.46496 0.00006 -0.00258 0.00046 -0.00226 5.46270 R16 2.64599 -0.00010 -0.00015 -0.00036 -0.00051 2.64548 R17 2.04920 0.00004 0.00013 -0.00007 0.00006 2.04926 R18 5.44867 0.00005 -0.00064 0.00056 -0.00023 5.44843 R19 5.46068 -0.00006 -0.00190 0.00000 -0.00208 5.45860 R20 2.68422 -0.00003 0.00049 -0.00017 0.00032 2.68454 R21 2.05151 0.00005 0.00022 -0.00007 0.00015 2.05167 R22 5.45023 0.00010 -0.00077 0.00136 0.00040 5.45062 R23 5.45197 0.00000 -0.00140 0.00026 -0.00131 5.45067 R24 2.68123 -0.00004 -0.00012 0.00044 0.00032 2.68155 R25 3.42130 -0.00006 -0.00068 -0.00059 -0.00127 3.42002 R26 5.42516 -0.00004 0.00055 0.00028 0.00099 5.42614 R27 5.42963 -0.00003 0.00062 0.00010 0.00090 5.43053 R28 2.05151 0.00004 0.00014 -0.00002 0.00012 2.05163 R29 5.43230 0.00000 0.00054 -0.00044 0.00023 5.43253 R30 5.43243 -0.00002 -0.00038 0.00021 0.00005 5.43248 R31 5.41887 -0.00007 -0.00046 -0.00022 -0.00055 5.41832 R32 5.42121 -0.00004 -0.00069 0.00003 -0.00057 5.42064 R33 2.35060 -0.00012 0.00000 -0.00017 -0.00017 2.35043 R34 2.62658 -0.00001 -0.00055 0.00042 -0.00013 2.62645 R35 5.55858 0.00004 0.00235 -0.00034 0.00214 5.56073 R36 5.43852 0.00001 0.00081 0.00000 0.00102 5.43954 R37 5.56381 0.00004 0.00351 -0.00061 0.00298 5.56678 R38 5.44179 -0.00001 -0.00042 0.00046 0.00023 5.44202 R39 1.85867 0.00012 0.00014 -0.00008 0.00006 1.85873 R40 5.41905 0.00009 0.00057 0.00066 0.00128 5.42034 R41 7.67066 -0.00005 0.00027 -0.00130 -0.00086 7.66980 R42 5.42158 0.00006 0.00054 0.00123 0.00174 5.42332 R43 5.57445 -0.00006 0.00256 -0.00109 0.00157 5.57602 R44 5.42915 -0.00002 -0.00060 0.00032 -0.00008 5.42907 R45 5.56855 0.00003 0.00287 -0.00073 0.00222 5.57078 R46 5.41356 0.00001 -0.00019 0.00023 0.00025 5.41381 R47 5.58273 0.00012 0.00435 -0.00014 0.00425 5.58698 R48 5.41035 0.00002 -0.00057 0.00080 0.00042 5.41077 R49 5.56639 0.00017 0.00513 0.00117 0.00643 5.57282 R50 5.42699 -0.00004 -0.00100 -0.00010 -0.00091 5.42608 R51 5.48307 -0.00004 -0.00073 -0.00065 -0.00144 5.48163 R52 7.67364 -0.00003 0.00197 -0.00032 0.00187 7.67551 R53 5.45341 0.00006 0.00042 0.00098 0.00135 5.45477 R54 5.47630 -0.00004 -0.00067 -0.00004 -0.00075 5.47555 R55 5.48553 -0.00006 0.00072 -0.00139 -0.00067 5.48486 A1 1.37865 0.00003 0.00248 0.00388 0.00635 1.38500 A2 1.50150 -0.00001 0.00060 0.00122 0.00180 1.50330 A3 2.59952 0.00018 0.00345 0.00474 0.00822 2.60774 A4 1.50006 0.00004 0.00085 0.00189 0.00278 1.50284 A5 2.04315 -0.00006 0.00012 0.00049 0.00053 2.04368 A6 1.24292 0.00016 0.00215 0.00139 0.00358 1.24650 A7 2.03396 0.00013 0.00225 0.00245 0.00468 2.03864 A8 2.00808 -0.00008 0.00011 -0.00247 -0.00211 2.00597 A9 2.14461 -0.00004 -0.00081 -0.00040 -0.00131 2.14330 A10 1.73527 -0.00006 -0.00450 -0.00392 -0.00862 1.72665 A11 2.09752 0.00003 0.00004 0.00003 0.00008 2.09760 A12 2.07707 0.00000 0.00038 -0.00010 0.00028 2.07735 A13 2.10859 -0.00003 -0.00043 0.00007 -0.00036 2.10823 A14 1.23096 0.00002 0.00416 0.00013 0.00434 1.23530 A15 1.20882 -0.00001 0.00420 -0.00017 0.00405 1.21287 A16 1.21273 0.00000 0.00379 -0.00059 0.00315 1.21588 A17 1.90912 -0.00004 0.00247 -0.00070 0.00279 1.91191 A18 1.90017 0.00004 0.00359 0.00016 0.00489 1.90506 A19 1.88175 0.00000 0.00318 -0.00010 0.00415 1.88590 A20 2.09534 -0.00005 -0.00043 0.00026 -0.00017 2.09517 A21 2.06416 0.00002 -0.00003 -0.00005 -0.00009 2.06407 A22 2.12369 0.00003 0.00046 -0.00021 0.00025 2.12394 A23 2.22087 -0.00001 -0.00026 0.00011 -0.00035 2.22052 A24 2.23203 -0.00007 -0.00200 -0.00060 -0.00287 2.22916 A25 1.82884 0.00008 0.00244 0.00052 0.00343 1.83227 A26 2.09243 0.00005 0.00026 -0.00012 0.00013 2.09256 A27 2.08439 -0.00002 -0.00001 -0.00002 -0.00005 2.08434 A28 2.10637 -0.00003 -0.00022 0.00014 -0.00009 2.10628 A29 2.25950 -0.00004 -0.00187 -0.00096 -0.00303 2.25648 A30 2.22685 0.00004 0.00064 0.00064 0.00096 2.22781 A31 1.79674 0.00000 0.00125 0.00034 0.00204 1.79877 A32 2.09919 0.00003 0.00028 -0.00002 0.00026 2.09945 A33 2.10152 0.00000 0.00017 0.00003 0.00019 2.10172 A34 2.08247 -0.00002 -0.00045 -0.00001 -0.00046 2.08202 A35 2.23411 0.00002 -0.00071 -0.00004 -0.00104 2.23307 A36 2.24880 0.00001 -0.00062 -0.00003 -0.00088 2.24793 A37 1.80007 -0.00002 0.00126 0.00013 0.00194 1.80201 A38 2.08660 -0.00007 -0.00059 0.00012 -0.00047 2.08612 A39 2.06087 0.00001 0.00035 0.00017 0.00052 2.06139 A40 2.13539 0.00005 0.00023 -0.00030 -0.00007 2.13532 A41 1.95311 -0.00006 -0.00262 -0.00335 -0.00599 1.94712 A42 1.94466 0.00007 -0.00092 -0.00192 -0.00288 1.94178 A43 1.90778 -0.00016 -0.00414 -0.00310 -0.00723 1.90055 A44 2.09529 0.00001 0.00043 -0.00027 0.00016 2.09546 A45 2.09067 -0.00002 -0.00036 0.00016 -0.00020 2.09047 A46 2.09721 0.00001 -0.00008 0.00012 0.00004 2.09725 A47 1.86150 -0.00002 -0.00079 -0.00082 -0.00157 1.85993 A48 1.81959 0.00000 -0.00038 -0.00041 -0.00073 1.81886 A49 1.78999 0.00003 -0.00058 0.00072 0.00020 1.79020 A50 2.04510 0.00016 -0.00017 0.00185 0.00168 2.04677 A51 1.82701 0.00000 -0.00051 -0.00069 -0.00110 1.82592 A52 1.85971 -0.00005 -0.00166 -0.00169 -0.00326 1.85645 A53 1.78389 -0.00006 -0.00105 -0.00002 -0.00098 1.78291 A54 2.19130 0.00003 -0.00001 0.00012 0.00011 2.19141 A55 1.96983 -0.00005 -0.00043 -0.00008 -0.00051 1.96932 A56 2.12205 0.00002 0.00044 -0.00003 0.00040 2.12245 A57 1.63000 -0.00003 -0.00141 -0.00074 -0.00237 1.62763 A58 1.82731 0.00003 0.00077 -0.00005 0.00078 1.82809 A59 1.26511 -0.00001 0.00049 -0.00023 0.00026 1.26538 A60 1.63616 -0.00014 -0.00269 -0.00171 -0.00466 1.63151 A61 1.82840 -0.00005 0.00061 -0.00052 0.00011 1.82852 A62 1.26385 0.00009 0.00011 0.00067 0.00085 1.26470 A63 1.92726 0.00006 0.00062 0.00005 0.00067 1.92793 A64 2.13934 0.00023 0.00483 0.00383 0.00883 2.14817 A65 2.22539 -0.00018 -0.00266 -0.00087 -0.00367 2.22172 A66 1.81414 -0.00003 -0.00089 -0.00136 -0.00225 1.81189 A67 2.14679 0.00010 0.00342 0.00282 0.00632 2.15311 A68 1.69593 -0.00005 0.00035 0.00092 0.00128 1.69721 A69 2.21770 -0.00003 -0.00181 0.00048 -0.00136 2.21634 A70 1.79648 0.00001 0.00013 0.00018 0.00037 1.79685 A71 1.81551 -0.00008 -0.00032 -0.00201 -0.00236 1.81316 A72 1.63443 -0.00001 -0.00193 -0.00118 -0.00338 1.63105 A73 1.83403 -0.00001 0.00051 -0.00043 0.00014 1.83417 A74 1.27694 0.00001 0.00034 0.00013 0.00054 1.27748 A75 1.62216 0.00003 0.00004 -0.00028 -0.00050 1.62166 A76 1.83695 0.00003 0.00028 -0.00056 -0.00025 1.83670 A77 1.28507 0.00001 0.00041 -0.00062 -0.00020 1.28487 A78 1.63523 -0.00011 -0.00295 -0.00203 -0.00531 1.62993 A79 1.84445 -0.00014 -0.00130 -0.00155 -0.00282 1.84163 A80 1.28644 0.00005 -0.00061 0.00007 -0.00051 1.28593 A81 1.61921 0.00001 -0.00103 -0.00089 -0.00224 1.61698 A82 1.84016 -0.00003 -0.00043 -0.00114 -0.00154 1.83861 A83 1.27862 -0.00001 0.00032 0.00014 0.00043 1.27905 A84 1.80624 0.00006 0.00028 -0.00023 0.00001 1.80625 A85 2.25366 -0.00006 -0.00074 -0.00107 -0.00174 2.25193 A86 2.22258 0.00014 0.00036 0.00198 0.00232 2.22489 A87 1.78415 -0.00002 -0.00040 0.00037 0.00004 1.78419 A88 1.77377 -0.00007 0.00021 -0.00109 -0.00090 1.77286 A89 2.24215 0.00002 0.00207 0.00020 0.00234 2.24449 A90 1.76875 -0.00001 0.00007 -0.00036 -0.00027 1.76848 A91 2.20491 0.00006 -0.00098 0.00101 0.00004 2.20495 A92 1.78444 0.00003 0.00027 0.00072 0.00099 1.78543 A93 1.78939 -0.00007 -0.00062 -0.00116 -0.00183 1.78756 A94 2.27192 -0.00001 0.00003 -0.00052 -0.00044 2.27148 A95 1.75755 0.00002 0.00043 0.00032 0.00067 1.75822 A96 2.18282 0.00010 0.00030 0.00192 0.00219 2.18501 A97 1.78886 -0.00002 -0.00087 -0.00002 -0.00075 1.78811 A98 1.78440 -0.00009 -0.00055 -0.00144 -0.00196 1.78243 A99 2.23747 0.00012 0.00235 0.00098 0.00349 2.24096 A100 2.24599 -0.00015 -0.00247 -0.00060 -0.00320 2.24279 A101 1.76758 0.00002 0.00006 -0.00041 -0.00033 1.76726 A102 2.39113 -0.00004 -0.00041 0.00054 0.00040 2.39154 A103 2.38239 0.00018 0.00120 0.00195 0.00349 2.38588 A104 1.54909 0.00015 0.00185 0.00095 0.00296 1.55205 A105 2.37087 0.00006 0.00096 0.00159 0.00284 2.37371 D1 -0.00011 -0.00004 -0.00020 -0.00032 -0.00058 -0.00069 D2 2.10623 -0.00009 -0.00133 -0.00116 -0.00247 2.10376 D3 -2.09290 -0.00008 -0.00108 -0.00080 -0.00192 -2.09482 D4 -2.06944 0.00003 0.00030 0.00021 0.00049 -2.06895 D5 0.03690 -0.00003 -0.00083 -0.00063 -0.00141 0.03550 D6 2.12096 -0.00002 -0.00058 -0.00027 -0.00086 2.12010 D7 0.28740 0.00009 0.00838 0.00425 0.01250 0.29990 D8 2.39374 0.00004 0.00725 0.00341 0.01061 2.40435 D9 -1.80538 0.00005 0.00750 0.00377 0.01116 -1.79423 D10 2.06007 0.00007 0.00139 0.00102 0.00240 2.06247 D11 -2.11677 0.00002 0.00026 0.00017 0.00051 -2.11626 D12 -0.03271 0.00003 0.00051 0.00054 0.00106 -0.03166 D13 1.07292 -0.00012 -0.00431 -0.00411 -0.00831 1.06461 D14 -1.06898 0.00009 0.00360 0.00375 0.00737 -1.06162 D15 2.46414 -0.00009 -0.00211 -0.00068 -0.00286 2.46128 D16 0.32223 0.00012 0.00580 0.00718 0.01282 0.33506 D17 -1.91352 -0.00010 -0.00103 -0.00300 -0.00384 -1.91736 D18 2.22776 0.00010 0.00688 0.00486 0.01184 2.23960 D19 -0.31929 -0.00014 -0.00595 -0.00769 -0.01365 -0.33294 D20 -2.46119 0.00006 0.00196 0.00017 0.00203 -2.45916 D21 0.91619 0.00004 0.00061 0.00081 0.00139 0.91758 D22 -0.97000 0.00002 0.00170 0.00047 0.00203 -0.96796 D23 -0.40148 -0.00001 -0.00267 -0.00419 -0.00673 -0.40821 D24 -2.28767 -0.00003 -0.00158 -0.00452 -0.00609 -2.29376 D25 -1.81123 -0.00014 -0.00531 -0.00494 -0.01026 -1.82149 D26 2.58577 -0.00016 -0.00422 -0.00527 -0.00962 2.57615 D27 2.35740 0.00009 0.00205 0.00395 0.00611 2.36352 D28 0.47122 0.00006 0.00314 0.00361 0.00675 0.47797 D29 -1.96192 -0.00008 -0.00863 -0.00863 -0.01715 -1.97907 D30 -1.66350 0.00004 0.00033 -0.00379 -0.00354 -1.66704 D31 0.28791 0.00005 0.00102 -0.00229 -0.00126 0.28665 D32 2.61332 -0.00011 -0.00350 -0.00758 -0.01111 2.60221 D33 0.95381 -0.00002 -0.00061 -0.00036 -0.00088 0.95293 D34 -0.92791 0.00006 0.00133 0.00056 0.00185 -0.92607 D35 2.27256 0.00001 0.00218 0.00457 0.00690 2.27946 D36 0.39084 0.00009 0.00411 0.00549 0.00962 0.40046 D37 -0.48818 -0.00004 -0.00194 -0.00313 -0.00507 -0.49326 D38 -2.36990 0.00004 -0.00001 -0.00221 -0.00235 -2.37225 D39 -2.72570 0.00016 0.00250 0.00433 0.00690 -2.71880 D40 1.67576 0.00025 0.00443 0.00525 0.00963 1.68539 D41 0.00188 0.00001 0.00025 0.00093 0.00118 0.00306 D42 -3.14075 0.00000 0.00071 -0.00008 0.00063 -3.14012 D43 -3.13987 0.00000 0.00039 0.00075 0.00114 -3.13873 D44 0.00068 -0.00001 0.00085 -0.00025 0.00060 0.00128 D45 -0.00204 0.00000 -0.00013 -0.00082 -0.00095 -0.00298 D46 -3.13752 0.00001 0.00031 -0.00136 -0.00106 -3.13857 D47 3.13972 0.00000 -0.00027 -0.00064 -0.00091 3.13881 D48 0.00424 0.00001 0.00017 -0.00119 -0.00102 0.00322 D49 1.60377 0.00000 -0.00218 -0.00026 -0.00264 1.60113 D50 -1.60439 0.00000 0.00198 0.00031 0.00252 -1.60187 D51 0.58285 -0.00002 -0.00869 -0.00058 -0.00860 0.57424 D52 -2.62531 -0.00003 -0.00453 0.00000 -0.00345 -2.62876 D53 2.63508 -0.00002 0.00302 -0.00100 0.00086 2.63594 D54 -0.57308 -0.00002 0.00718 -0.00043 0.00601 -0.56707 D55 1.54411 0.00002 -0.00149 0.00145 -0.00032 1.54379 D56 -1.58051 0.00000 0.00271 -0.00055 0.00238 -1.57813 D57 2.57847 0.00006 0.00500 0.00195 0.00583 2.58429 D58 -0.54615 0.00004 0.00919 -0.00004 0.00852 -0.53763 D59 0.51470 0.00003 -0.00699 0.00221 -0.00401 0.51070 D60 -2.60992 0.00001 -0.00279 0.00021 -0.00131 -2.61122 D61 1.56715 0.00004 -0.00048 0.00167 0.00100 1.56815 D62 -1.54948 0.00000 0.00088 -0.00175 -0.00053 -1.55001 D63 0.52462 0.00004 -0.00593 0.00197 -0.00319 0.52143 D64 -2.59201 0.00000 -0.00457 -0.00145 -0.00472 -2.59674 D65 2.59412 0.00002 0.00533 0.00118 0.00525 2.59937 D66 -0.52251 -0.00002 0.00668 -0.00225 0.00372 -0.51879 D67 -0.00050 -0.00001 -0.00019 -0.00011 -0.00030 -0.00080 D68 3.13992 0.00001 0.00005 0.00028 0.00032 3.14024 D69 -3.14101 0.00000 -0.00066 0.00093 0.00027 -3.14075 D70 -0.00060 0.00002 -0.00042 0.00132 0.00089 0.00029 D71 -0.00467 0.00000 -0.00035 0.00445 0.00410 -0.00057 D72 3.13687 0.00003 -0.00059 0.00550 0.00492 -3.14140 D73 3.13586 -0.00001 0.00012 0.00343 0.00355 3.13941 D74 -0.00578 0.00002 -0.00012 0.00448 0.00436 -0.00142 D75 -1.68004 0.00000 0.00423 0.00041 0.00480 -1.67524 D76 -0.40988 -0.00002 0.00434 -0.00002 0.00445 -0.40543 D77 1.51587 0.00001 0.00084 -0.00002 0.00076 1.51663 D78 2.78604 -0.00001 0.00095 -0.00045 0.00041 2.78644 D79 1.67700 0.00007 -0.00308 -0.00013 -0.00330 1.67369 D80 0.40658 0.00001 -0.00251 -0.00040 -0.00299 0.40359 D81 -1.51939 0.00006 0.00046 0.00034 0.00088 -1.51851 D82 -2.78981 0.00001 0.00103 0.00007 0.00119 -2.78861 D83 -0.00071 0.00001 0.00001 -0.00081 -0.00080 -0.00152 D84 3.14078 0.00001 -0.00029 -0.00026 -0.00055 3.14023 D85 -3.14112 -0.00001 -0.00023 -0.00120 -0.00143 3.14064 D86 0.00038 -0.00001 -0.00053 -0.00065 -0.00118 -0.00080 D87 -1.63771 -0.00003 0.00352 -0.00111 0.00252 -1.63518 D88 -0.35426 -0.00003 0.00336 -0.00128 0.00219 -0.35208 D89 1.49009 -0.00001 -0.00018 0.00051 0.00033 1.49042 D90 2.77353 -0.00001 -0.00035 0.00034 0.00000 2.77353 D91 1.63811 -0.00001 -0.00520 0.00009 -0.00523 1.63288 D92 0.34955 -0.00002 -0.00560 0.00080 -0.00489 0.34466 D93 -1.49004 -0.00003 -0.00163 -0.00147 -0.00304 -1.49308 D94 -2.77860 -0.00004 -0.00202 -0.00077 -0.00271 -2.78130 D95 0.00056 0.00000 0.00012 0.00091 0.00103 0.00159 D96 3.11533 0.00000 -0.00033 0.00037 0.00004 3.11537 D97 -3.14094 0.00000 0.00042 0.00037 0.00078 -3.14016 D98 -0.02617 -0.00001 -0.00003 -0.00017 -0.00021 -0.02638 D99 -1.62218 -0.00003 0.00256 -0.00144 0.00119 -1.62099 D100 -0.32881 -0.00001 0.00115 -0.00190 -0.00074 -0.32955 D101 1.49945 0.00000 0.00116 0.00130 0.00239 1.50185 D102 2.79283 0.00002 -0.00025 0.00084 0.00046 2.79329 D103 1.65194 -0.00002 -0.00350 0.00092 -0.00278 1.64916 D104 0.37098 -0.00002 -0.00355 0.00098 -0.00267 0.36831 D105 -1.46946 -0.00005 -0.00216 -0.00185 -0.00400 -1.47345 D106 -2.75043 -0.00005 -0.00222 -0.00179 -0.00388 -2.75431 D107 0.00082 0.00000 -0.00006 -0.00010 -0.00015 0.00067 D108 3.13628 -0.00001 -0.00050 0.00045 -0.00004 3.13624 D109 -3.11276 0.00000 0.00041 0.00046 0.00087 -3.11188 D110 0.02270 -0.00001 -0.00003 0.00101 0.00098 0.02368 D111 2.75422 -0.00004 -0.00531 -0.00271 -0.00802 2.74620 D112 -0.41500 -0.00005 -0.00579 -0.00326 -0.00904 -0.42404 D113 -1.82403 0.00005 0.00279 0.00254 0.00515 -1.81889 D114 0.76424 0.00009 0.00589 0.00620 0.01198 0.77622 D115 0.33869 -0.00002 -0.00320 -0.00447 -0.00771 0.33099 D116 2.92696 0.00002 -0.00009 -0.00081 -0.00087 2.92610 D117 1.82844 -0.00011 -0.00310 -0.00350 -0.00644 1.82200 D118 -0.10060 -0.00013 -0.00482 -0.00547 -0.01026 -0.11086 D119 -0.76331 -0.00009 -0.00630 -0.00616 -0.01242 -0.77572 D120 -0.33925 0.00004 0.00383 0.00431 0.00818 -0.33107 D121 -2.26829 0.00002 0.00210 0.00234 0.00436 -2.26393 D122 -2.93100 0.00006 0.00062 0.00165 0.00221 -2.92879 D123 0.28124 -0.00005 -0.00075 0.00000 -0.00078 0.28046 D124 -1.78545 -0.00003 0.00010 0.00046 0.00038 -1.78507 D125 1.03067 -0.00004 -0.00058 -0.00060 -0.00129 1.02938 D126 2.18831 -0.00004 -0.00165 -0.00044 -0.00204 2.18627 D127 0.12162 -0.00003 -0.00080 0.00002 -0.00088 0.12074 D128 2.93774 -0.00003 -0.00148 -0.00104 -0.00255 2.93519 D129 1.80835 0.00000 -0.00083 -0.00116 -0.00185 1.80650 D130 -0.21308 -0.00005 -0.00246 -0.00194 -0.00440 -0.21748 D131 -0.95163 0.00000 -0.00252 -0.00115 -0.00363 -0.95527 D132 -0.13026 0.00001 0.00032 -0.00039 0.00003 -0.13023 D133 -2.15169 -0.00003 -0.00132 -0.00117 -0.00253 -2.15422 D134 -2.89025 0.00001 -0.00137 -0.00038 -0.00175 -2.89200 D135 -1.79457 0.00003 0.00100 0.00125 0.00209 -1.79248 D136 0.24036 0.00002 0.00021 0.00122 0.00142 0.24178 D137 0.97479 0.00001 0.00015 0.00083 0.00091 0.97570 D138 0.14238 -0.00005 -0.00127 -0.00082 -0.00217 0.14021 D139 2.17730 -0.00006 -0.00206 -0.00085 -0.00283 2.17447 D140 2.91174 -0.00007 -0.00213 -0.00125 -0.00335 2.90839 D141 1.79131 0.00004 0.00003 -0.00033 -0.00006 1.79126 D142 -1.02886 0.00005 0.00010 -0.00013 0.00016 -1.02870 D143 -0.12089 0.00008 0.00148 0.00100 0.00261 -0.11827 D144 -2.94106 0.00009 0.00154 0.00120 0.00283 -2.93823 D145 -3.14076 -0.00004 0.00141 -0.00356 -0.00215 3.14028 D146 0.00078 0.00000 0.00118 -0.00255 -0.00137 -0.00059 D147 -0.46165 0.00005 -0.00039 -0.00149 -0.00176 -0.46341 D148 1.41573 0.00004 0.00168 0.00108 0.00299 1.41873 D149 2.23569 0.00003 0.00149 0.00099 0.00268 2.23837 D150 -2.28287 0.00001 -0.00163 -0.00167 -0.00330 -2.28617 D151 -0.40548 0.00000 0.00043 0.00089 0.00145 -0.40403 D152 0.41448 -0.00001 0.00024 0.00080 0.00114 0.41561 D153 0.18626 0.00002 0.00030 0.00106 0.00146 0.18772 D154 1.73842 -0.00002 -0.00135 0.00021 -0.00128 1.73715 D155 0.46194 -0.00004 -0.00021 0.00198 0.00166 0.46360 D156 -2.23566 -0.00001 -0.00171 -0.00068 -0.00256 -2.23821 D157 2.28241 -0.00005 0.00127 0.00196 0.00321 2.28562 D158 -0.41519 -0.00002 -0.00024 -0.00070 -0.00101 -0.41620 D159 -0.17148 -0.00005 -0.00614 -0.00037 -0.00664 -0.17812 D160 -1.72963 0.00006 -0.00306 0.00114 -0.00179 -1.73142 D161 -1.00957 -0.00014 -0.00497 -0.00320 -0.00824 -1.01782 D162 1.65820 -0.00003 -0.00071 0.00127 0.00059 1.65879 D163 -0.11588 0.00011 0.00351 0.00348 0.00700 -0.10889 D164 2.25290 0.00006 0.00257 0.00231 0.00500 2.25790 D165 -2.32038 0.00001 -0.00034 0.00004 -0.00041 -2.32079 D166 0.04841 -0.00004 -0.00128 -0.00113 -0.00241 0.04600 D167 -0.58440 0.00001 0.00073 0.00050 0.00131 -0.58308 D168 1.43020 0.00003 0.00228 0.00082 0.00335 1.43355 D169 2.24481 0.00003 0.00187 0.00082 0.00289 2.24770 D170 -2.41111 0.00001 -0.00039 0.00060 0.00017 -2.41093 D171 -0.39651 0.00004 0.00116 0.00091 0.00221 -0.39430 D172 0.41810 0.00003 0.00076 0.00091 0.00175 0.41985 D173 0.16647 0.00000 0.00195 0.00023 0.00234 0.16882 D174 1.72452 -0.00001 -0.00020 -0.00088 -0.00120 1.72332 D175 0.59801 0.00004 0.00010 0.00010 0.00008 0.59809 D176 -1.47790 0.00002 0.00066 0.00080 0.00123 -1.47667 D177 -2.28103 0.00001 0.00059 0.00048 0.00088 -2.28016 D178 2.43121 0.00006 0.00039 -0.00038 -0.00003 2.43117 D179 0.35530 0.00004 0.00094 0.00031 0.00112 0.35641 D180 -0.44784 0.00003 0.00088 0.00000 0.00077 -0.44708 D181 -0.15976 0.00000 0.00039 -0.00131 -0.00106 -0.16081 D182 -1.70593 -0.00002 0.00033 -0.00100 -0.00054 -1.70647 D183 -0.60207 -0.00007 -0.00050 -0.00073 -0.00108 -0.60315 D184 2.28534 -0.00011 -0.00109 -0.00099 -0.00190 2.28345 D185 -2.43930 0.00004 -0.00004 0.00030 0.00034 -2.43896 D186 0.44812 0.00000 -0.00064 0.00004 -0.00048 0.44764 D187 0.13848 0.00003 0.00645 0.00123 0.00783 0.14632 D188 1.69692 -0.00003 0.00348 -0.00049 0.00280 1.69971 D189 0.56855 0.00003 -0.00003 0.00049 0.00031 0.56886 D190 -1.45333 0.00002 0.00022 0.00039 0.00039 -1.45294 D191 -2.26352 0.00001 0.00054 0.00031 0.00064 -2.26288 D192 2.40614 -0.00001 -0.00016 -0.00044 -0.00065 2.40549 D193 0.38426 -0.00002 0.00009 -0.00054 -0.00057 0.38370 D194 -0.42593 -0.00002 0.00041 -0.00063 -0.00032 -0.42624 D195 -0.17503 0.00002 -0.00172 0.00002 -0.00186 -0.17689 D196 -1.71521 0.00000 -0.00083 0.00060 -0.00004 -1.71525 D197 -0.01848 0.00002 0.00146 0.00051 0.00199 -0.01649 D198 2.34791 0.00001 0.00129 0.00007 0.00146 2.34937 D199 -2.35452 -0.00001 -0.00105 0.00011 -0.00101 -2.35553 D200 0.01187 -0.00001 -0.00122 -0.00033 -0.00153 0.01034 D201 1.20916 0.00007 0.00141 -0.00080 0.00055 1.20970 D202 -1.67650 0.00005 0.00097 -0.00086 -0.00002 -1.67652 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.063832 0.001800 NO RMS Displacement 0.013984 0.001200 NO Predicted change in Energy=-1.222991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.065087 -1.000260 1.671692 2 6 0 0.304495 0.882101 -3.467008 3 52 0 0.930890 0.849646 7.688536 4 6 0 1.212338 0.528225 -4.492188 5 48 0 3.477665 0.529910 6.356848 6 6 0 2.026207 -0.619971 -4.352069 7 48 0 -0.657886 2.806153 6.278291 8 6 0 1.932399 -1.404948 -3.196732 9 48 0 -0.490344 -1.666295 7.633506 10 6 0 1.024241 -1.052442 -2.162764 11 52 0 2.974692 -0.882640 1.727696 12 6 0 0.210545 0.100765 -2.309795 13 52 0 -1.496158 1.542397 1.336622 14 16 0 0.921480 -2.131635 -0.713574 15 52 0 -1.321207 -3.395209 2.827496 16 6 0 1.278325 1.388567 -5.700901 17 52 0 4.982110 2.560118 4.942654 18 8 0 0.596838 2.409843 -5.899887 19 52 0 5.139804 -1.833299 6.262571 20 8 0 2.205010 0.938070 -6.633644 21 48 0 4.065746 -2.703583 3.661257 22 1 0 -0.314247 1.765435 -3.593053 23 48 0 3.903850 1.771240 2.320826 24 1 0 2.717879 -0.882674 -5.144876 25 1 0 2.552164 -2.288800 -3.080837 26 52 0 -3.520693 2.953773 5.969558 27 52 0 0.278846 5.092656 4.782214 28 1 0 -0.490607 0.376939 -1.528257 29 52 0 0.617796 -4.329172 7.609966 30 52 0 -3.335002 -2.133264 7.536335 31 1 0 2.219133 1.530963 -7.418335 32 48 0 0.287169 3.611059 2.233668 33 48 0 -3.497330 1.503269 3.400096 34 48 0 -3.333034 -2.374533 4.597215 35 48 0 0.587374 -4.504993 4.658855 36 48 0 3.023267 4.528349 4.184589 37 48 0 3.333789 -4.021121 6.757489 38 52 0 2.929077 4.230749 1.208642 39 52 0 3.286279 -5.425860 4.118302 40 48 0 -4.469045 0.295763 6.507519 41 52 0 -5.463765 -0.564290 3.836478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.485082 0.000000 3 Te 6.373110 11.173164 0.000000 4 C 6.477770 1.414355 12.188214 0.000000 5 Cd 6.069860 10.329627 2.891658 11.083018 0.000000 6 C 6.387788 2.450275 12.179313 1.414345 10.867837 7 Cd 6.005076 9.979930 2.888065 11.166463 4.721254 8 C 5.277811 2.820234 11.161330 2.435950 9.869267 9 Cd 6.013955 11.416983 2.890137 12.439754 4.711504 10 C 3.986529 2.441628 10.033681 2.821365 9.005938 11 Te 3.042569 6.101574 6.535255 6.616901 4.865936 12 C 4.140106 1.399448 10.052181 2.439087 9.271944 13 Te 2.936893 5.172350 6.835004 6.506882 7.139098 14 S 2.818301 4.128520 8.915356 4.630051 7.975511 15 Te 2.941003 7.781972 6.835235 8.682739 7.133867 16 C 7.865519 2.489001 13.404782 1.485103 12.286728 17 Te 6.989255 9.768226 5.184397 10.361274 2.895694 18 O 8.330412 2.887622 13.681778 2.429186 12.730313 19 Te 6.990065 11.199032 5.191005 11.690450 2.890736 20 O 8.825479 3.693598 14.379014 2.395664 13.059063 21 Cd 4.891161 8.821355 6.218660 9.223078 4.250591 22 H 5.952201 1.085821 11.386979 2.160924 10.719405 23 Cd 4.884163 6.873496 6.204848 7.430106 4.244055 24 H 7.363717 3.428424 13.072518 2.164091 11.613024 25 H 5.576457 3.905862 11.333921 3.423840 9.893006 26 Te 6.785812 10.390990 5.215250 11.735970 7.416342 27 Te 6.849618 9.261701 5.184111 10.378823 5.790559 28 H 3.509618 2.155489 9.337739 3.421665 8.828673 29 Te 6.841862 12.245607 5.188868 13.054114 5.775797 30 Te 6.809558 11.975473 5.207566 13.131915 7.409192 31 H 9.708417 4.438450 15.177000 3.252916 13.868731 32 Cd 4.658773 6.320223 6.147794 7.456335 6.055853 33 Cd 4.586429 7.873807 6.198958 9.242284 7.638087 34 Cd 4.596388 9.427035 6.175163 10.568994 7.610369 35 Cd 4.651021 9.753484 6.161909 10.462573 6.048736 36 Cd 6.813084 8.901336 5.494411 9.724552 4.573041 37 Cd 6.822264 11.737059 5.510458 12.318779 4.570897 38 Te 6.045072 6.321675 7.577179 7.011087 6.364054 39 Te 6.066588 10.306228 7.594499 10.672061 6.365447 40 Cd 6.667813 11.073467 5.555257 12.382475 7.951586 41 Te 5.832846 9.418376 7.597972 10.729894 9.354075 6 7 8 9 10 6 C 0.000000 7 Cd 11.486829 0.000000 8 C 1.399926 10.687330 0.000000 9 Cd 12.291535 4.676266 11.100993 0.000000 10 C 2.446227 9.432375 1.420600 9.931650 0.000000 11 Te 6.158909 6.892803 5.060551 6.891965 4.355315 12 C 2.826124 9.045911 2.453286 10.123387 1.419016 13 Te 7.031649 5.169127 6.402589 7.138495 5.033020 14 S 4.091967 8.704155 2.777788 8.478415 1.809798 15 Te 8.393646 7.127753 7.130107 5.174669 5.991025 16 C 2.532371 12.217180 3.808202 13.793722 4.305984 17 Te 10.258762 5.801208 9.553643 7.419636 8.899566 18 O 3.690340 12.249058 4.862448 14.175669 5.112356 19 Te 11.128218 7.425495 9.997467 5.797062 9.409244 20 O 2.768582 13.356795 4.168503 14.751244 5.034394 21 Cd 8.527283 7.714840 7.298605 6.132918 6.774676 22 H 3.426951 9.931999 3.905870 11.740672 3.431866 23 Cd 7.332869 6.127153 6.664701 7.703905 6.030581 24 H 1.084419 12.469642 2.164489 13.198250 3.433690 25 H 2.162788 11.129072 1.085695 11.155335 2.169329 26 Te 12.250540 2.883188 11.521959 5.770334 10.141047 27 Te 10.914326 2.888566 10.421933 7.375970 9.303256 28 H 3.911790 8.177484 3.439461 9.386836 2.177267 29 Te 12.602860 7.369774 11.272267 2.884344 10.315445 30 Te 13.128853 5.757383 11.978093 2.884368 10.688484 31 H 3.750430 14.053502 5.150119 15.624392 5.976854 32 Cd 8.018591 4.230836 7.573398 7.590338 6.451366 33 Cd 9.752624 4.247817 9.025399 6.083573 7.610629 34 Cd 10.577790 6.068108 9.455712 4.219188 8.150526 35 Cd 9.917680 7.591185 8.551586 4.250674 7.658031 36 Cd 10.018676 4.571700 9.532991 7.912907 8.685058 37 Cd 11.691872 7.923053 10.387241 4.575654 9.680805 38 Te 7.434122 6.371587 7.222311 9.367307 6.550335 39 Te 9.819956 9.380194 8.456385 6.383876 7.980939 40 Cd 12.686904 4.569412 11.749187 4.576852 10.352181 41 Te 11.097527 6.357578 10.240899 6.353483 8.850052 11 12 13 14 15 11 Te 0.000000 12 C 4.990884 0.000000 13 Te 5.101200 4.276387 0.000000 14 S 3.425706 2.834954 4.852503 0.000000 15 Te 5.096794 6.399989 5.160743 4.377836 0.000000 16 C 7.951106 3.781294 7.566250 6.114948 10.118085 17 Te 5.120378 9.022985 7.483794 8.396081 8.925896 18 O 8.641450 4.286003 7.582885 6.901323 10.655738 19 Te 5.114348 10.075895 8.927278 8.157810 7.482243 20 O 8.591822 4.834733 8.808461 6.791006 10.987479 21 Cd 2.871392 7.640707 7.373401 5.417811 5.494794 22 H 6.792627 2.166398 5.074283 5.000558 8.298775 23 Cd 2.873711 6.154157 5.493733 5.773607 7.365468 24 H 6.877369 3.910442 8.102400 4.942003 9.283629 25 H 5.027703 3.433323 7.112026 2.878848 7.150912 26 Te 8.654564 9.518901 5.249269 9.500449 7.417537 27 Te 7.232001 8.672960 5.256147 9.099838 8.855786 28 H 4.918949 1.085674 3.252223 2.991762 5.821647 29 Te 7.213504 10.871608 8.848670 8.614099 5.244429 30 Te 8.666983 10.700845 7.438298 9.283246 5.274566 31 H 9.489269 5.672484 9.510667 7.749345 11.907067 32 Cd 5.260429 5.742046 2.874771 6.485917 7.212995 33 Cd 7.097644 6.951130 2.874743 7.047034 5.390591 34 Cd 7.088532 8.148057 5.417372 6.809138 2.867251 35 Cd 5.235687 8.361644 7.207583 5.882809 2.868480 36 Cd 5.942852 8.348170 6.119806 8.530235 9.137775 37 Cd 5.939515 10.438402 9.146962 8.075034 6.124181 38 Te 5.139868 6.068491 5.179413 6.943003 8.879236 39 Te 5.143242 9.017991 8.897531 6.308028 5.197947 40 Cd 8.924380 9.984068 6.093466 9.332428 6.088902 41 Te 8.703785 8.391470 5.140946 7.995681 5.117904 16 17 18 19 20 16 C 0.000000 17 Te 11.330305 0.000000 18 O 1.243794 11.696747 0.000000 19 Te 12.977523 4.590116 13.658997 0.000000 20 O 1.389857 12.014740 2.300159 13.513174 0.000000 21 Cd 10.590817 5.494383 11.384020 2.945816 11.077408 22 H 2.668584 10.076765 2.562582 11.825011 4.034400 23 Cd 8.449137 2.942610 8.883933 5.482485 9.152200 24 H 2.745909 10.896689 3.988674 11.700396 2.407192 25 H 4.691528 9.684681 5.817869 9.705804 4.812032 26 Te 12.715347 8.573631 12.575120 9.899804 13.988832 27 Te 11.163106 5.344173 11.018434 8.590066 12.300102 28 H 4.643649 8.751547 4.942306 9.863249 5.800534 29 Te 14.502000 8.580449 15.097380 5.337922 15.269038 30 Te 14.453737 9.895927 14.718399 8.575243 15.521377 31 H 1.963409 12.707763 2.389551 14.388043 0.983596 32 Cd 8.299352 5.521372 8.227608 8.331937 9.457917 33 Cd 10.278530 8.683163 10.201655 9.691571 11.554742 34 Cd 11.894400 9.675315 12.187013 8.651897 12.952817 35 Cd 11.938844 8.325265 12.621492 5.516744 12.639787 36 Cd 10.517888 2.878482 10.586420 7.019139 11.427765 37 Cd 13.736853 7.023055 14.458816 2.879792 14.324460 38 Te 7.651455 4.576985 7.699755 8.197695 8.536243 39 Te 12.119614 8.205562 12.999825 4.576018 12.540857 40 Cd 13.537799 9.843802 13.567469 9.844942 14.752821 41 Te 11.841919 10.959099 11.847919 10.951347 13.064864 21 22 23 24 25 21 Cd 0.000000 22 H 9.580264 0.000000 23 Cd 4.674077 7.264044 0.000000 24 H 9.092878 4.314444 8.011648 0.000000 25 H 6.922341 4.991543 6.891222 2.502981 0.000000 26 Te 9.741046 10.155637 8.356762 13.310475 12.094371 27 Te 8.739479 9.031459 5.498263 11.840633 11.021862 28 H 7.561813 2.494475 6.005894 4.996092 4.333027 29 Te 5.488461 12.787516 8.717119 13.378143 11.054328 30 Te 8.373325 12.173253 9.738976 14.107249 12.141139 31 H 12.004113 4.594103 9.886722 3.353060 5.789249 32 Cd 7.496023 6.141555 4.058684 8.974681 8.257270 33 Cd 8.658287 7.687969 7.484256 10.832271 9.642544 34 Cd 7.465001 9.660895 8.645337 11.564926 9.674470 35 Cd 4.042196 10.403132 7.473719 10.666461 8.287022 36 Cd 7.325400 8.903056 3.442484 10.789410 9.974061 37 Cd 3.443592 12.406696 7.318497 12.324589 10.020206 38 Te 7.442600 6.297078 2.869899 8.158363 7.813208 39 Te 2.868319 11.141970 7.443827 10.332961 7.887184 40 Cd 9.483667 11.020155 9.476855 13.741139 12.161986 41 Te 9.768258 9.335046 9.772621 12.153411 10.727456 26 27 28 29 30 26 Te 0.000000 27 Te 4.518972 0.000000 28 H 8.487563 7.915308 0.000000 29 Te 8.535766 9.842861 10.338430 0.000000 30 Te 5.326088 8.535748 9.826420 4.522394 0.000000 31 H 14.635767 12.857052 6.585399 16.209729 16.368175 32 Cd 5.374822 2.947930 5.021608 9.594851 8.616011 33 Cd 2.950702 5.390125 5.881978 8.287016 5.509919 34 Cd 5.505396 8.296916 7.291871 5.339132 2.949007 35 Cd 8.615529 9.603399 7.954599 2.956501 5.412026 36 Cd 6.963392 2.864864 7.887847 9.796692 9.799943 37 Cd 9.810907 9.813018 10.130277 2.863255 6.974480 38 Te 8.117668 4.531780 5.834098 10.935777 10.944362 39 Te 10.953551 10.960138 8.934258 4.529376 8.146503 40 Cd 2.872940 6.966299 8.967065 6.962856 2.871357 41 Te 4.549980 8.116221 7.375541 8.086960 4.547775 31 32 33 34 35 31 H 0.000000 32 Cd 10.060837 0.000000 33 Cd 12.235896 4.486174 0.000000 34 Cd 13.800467 7.383734 4.061704 0.000000 35 Cd 13.599776 8.475963 7.373499 4.462315 0.000000 36 Cd 12.010779 3.483353 7.230818 9.392689 9.368018 37 Cd 15.265061 9.380673 9.405061 7.198928 3.490156 38 Te 9.067392 2.900754 7.317125 9.712168 9.679913 39 Te 13.514074 9.706308 9.723477 7.304468 2.902461 40 Cd 15.497963 7.202677 3.472518 3.474229 7.213334 41 Te 13.787235 7.285313 2.886538 2.897536 7.267856 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.933627 0.000000 38 Te 2.992274 9.952229 0.000000 39 Te 9.957905 2.990127 10.091770 0.000000 40 Cd 8.913222 8.920885 9.914354 9.929269 0.000000 41 Te 9.903831 9.893379 10.016872 10.013869 2.977183 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 0.838210 -0.071236 2.560847 2 6 0 5.585186 -0.812130 5.207244 3 52 0 -1.573990 -0.062030 -3.338114 4 6 0 6.397384 0.130312 5.879953 5 48 0 0.110562 2.263067 -2.994759 6 6 0 5.895117 1.420912 6.167095 7 48 0 -0.022308 -2.454999 -2.883244 8 6 0 4.593262 1.764235 5.783566 9 48 0 -3.701242 0.011230 -1.383038 10 6 0 3.774247 0.822381 5.105164 11 52 0 2.077292 2.476294 1.450895 12 6 0 4.284351 -0.470768 4.820264 13 52 0 2.113581 -2.611305 1.821373 14 16 0 2.086951 1.314412 4.673534 15 52 0 -1.948439 0.102742 3.484868 16 6 0 7.771575 -0.276545 6.269309 17 52 0 2.934174 2.484981 -3.597268 18 8 0 8.284316 -1.389412 6.055656 19 52 0 -0.674959 4.901525 -2.112801 20 8 0 8.468493 0.733343 6.922098 21 48 0 0.068755 4.381931 0.689830 22 1 0 5.986593 -1.799005 4.997580 23 48 0 3.741645 1.919583 -0.824675 24 1 0 6.526090 2.135186 6.684444 25 1 0 4.198649 2.752074 6.000795 26 52 0 -0.855229 -4.991523 -1.794641 27 52 0 2.794366 -2.853139 -3.384886 28 1 0 3.665669 -1.200294 4.306734 29 52 0 -4.943345 2.329827 -0.199513 30 52 0 -5.058410 -2.190128 -0.105658 31 1 0 9.371145 0.426924 7.164566 32 48 0 3.541622 -2.129328 -0.626627 33 48 0 -0.068381 -4.271163 0.956466 34 48 0 -3.265279 -2.116128 2.234396 35 48 0 -3.113401 2.342199 2.122565 36 48 0 3.915271 -0.219922 -3.515970 37 48 0 -3.109458 4.485816 -0.631719 38 52 0 5.658915 -0.200085 -1.084301 39 52 0 -2.275312 5.120646 2.168647 40 48 0 -3.278687 -4.429257 -0.357808 41 52 0 -2.450940 -4.887293 2.465073 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0101005 0.0095849 0.0080417 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3887.7725754492 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15825 LenP2D= 42106. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7595 S= 0.5048 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) = -1160.85502440 A.U. after 14 cycles Convg = 0.5569D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7597 S= 0.5048 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7597, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15825 LenP2D= 42106. 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 0.000388491 -0.000092689 0.000124727 2 6 0.000062985 -0.000049501 -0.000032349 3 52 -0.000078559 -0.000006395 0.000269090 4 6 -0.000032706 0.000010278 0.000009506 5 48 -0.000009465 0.000057651 -0.000043366 6 6 -0.000051173 0.000116525 -0.000040372 7 48 0.000087053 0.000007432 -0.000041181 8 6 0.000006425 -0.000048575 0.000115990 9 48 0.000006480 0.000072800 -0.000043884 10 6 -0.000058412 0.000034738 -0.000116798 11 52 -0.000028198 -0.000009313 -0.000347177 12 6 0.000029083 -0.000040618 0.000060578 13 52 -0.000065806 0.000045825 0.000100970 14 16 -0.000181562 0.000026230 0.000044298 15 52 -0.000023016 -0.000028537 -0.000042422 16 6 -0.000017762 -0.000018419 -0.000010779 17 52 -0.000027043 0.000034176 -0.000075844 18 8 0.000034352 -0.000068461 0.000019034 19 52 0.000049367 -0.000171595 -0.000066478 20 8 -0.000015105 -0.000033806 0.000062878 21 48 0.000021006 0.000275814 0.000177640 22 1 0.000026869 0.000050038 0.000008999 23 48 0.000005343 -0.000115949 0.000223150 24 1 -0.000008639 -0.000010842 -0.000019766 25 1 0.000018241 0.000014876 -0.000013509 26 52 -0.000063712 -0.000042632 -0.000081627 27 52 -0.000048777 -0.000035255 -0.000025278 28 1 -0.000024412 -0.000008915 -0.000006187 29 52 -0.000021306 -0.000152899 -0.000010221 30 52 -0.000016782 -0.000042717 -0.000029520 31 1 0.000011580 0.000071920 -0.000050533 32 48 0.000088190 -0.000050420 -0.000094215 33 48 0.000003819 0.000037333 0.000109669 34 48 -0.000062051 0.000098832 -0.000106551 35 48 0.000014734 0.000034436 0.000123634 36 48 0.000016170 0.000012607 0.000083185 37 48 -0.000030120 0.000087479 0.000006149 38 52 -0.000020944 0.000033478 -0.000135603 39 52 -0.000069976 -0.000043896 -0.000104992 40 48 0.000080318 -0.000003084 0.000019063 41 52 0.000005019 -0.000047950 -0.000019908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388491 RMS 0.000087482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000166084 RMS 0.000044572 Search for a local minimum. Step number 54 out of a maximum of 100 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 51 52 53 54 DE= -3.71D-05 DEPred=-1.22D-05 R= 3.04D+00 SS= 1.41D+00 RLast= 8.06D-02 DXNew= 5.0454D+00 2.4187D-01 Trust test= 3.04D+00 RLast= 8.06D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 0 1 0 -1 0 1 -1 1 -1 1 0 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00164 0.00272 0.00378 0.00437 0.00559 Eigenvalues --- 0.00776 0.00852 0.00965 0.01138 0.01321 Eigenvalues --- 0.01333 0.01400 0.01552 0.01616 0.01698 Eigenvalues --- 0.01761 0.01822 0.01888 0.01931 0.02285 Eigenvalues --- 0.02305 0.02450 0.02503 0.02655 0.02670 Eigenvalues --- 0.02788 0.02842 0.02881 0.02914 0.03473 Eigenvalues --- 0.03792 0.03944 0.04021 0.04283 0.04745 Eigenvalues --- 0.04994 0.05480 0.05521 0.05619 0.05860 Eigenvalues --- 0.06057 0.06233 0.06303 0.06384 0.06467 Eigenvalues --- 0.06539 0.06588 0.06619 0.06736 0.06814 Eigenvalues --- 0.06866 0.07120 0.07165 0.07354 0.07430 Eigenvalues --- 0.07477 0.07492 0.07659 0.07697 0.07708 Eigenvalues --- 0.07797 0.07883 0.08140 0.08195 0.08283 Eigenvalues --- 0.08313 0.08462 0.08515 0.08673 0.08826 Eigenvalues --- 0.09183 0.09452 0.09636 0.10010 0.10182 Eigenvalues --- 0.10700 0.11128 0.11416 0.11616 0.12727 Eigenvalues --- 0.12936 0.13768 0.14077 0.14428 0.14681 Eigenvalues --- 0.15152 0.15847 0.16027 0.16095 0.16272 Eigenvalues --- 0.16693 0.17264 0.21005 0.21937 0.22332 Eigenvalues --- 0.23363 0.24306 0.25073 0.25453 0.25597 Eigenvalues --- 0.25824 0.27695 0.27731 0.28614 0.28843 Eigenvalues --- 0.29063 0.33528 0.36762 0.37066 0.37204 Eigenvalues --- 0.37248 0.37722 0.42932 0.44546 0.55067 Eigenvalues --- 0.62988 0.84814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-4.81398869D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.82319 -0.13405 -0.21053 -0.56069 0.08208 Iteration 1 RMS(Cart)= 0.01126811 RMS(Int)= 0.00012852 Iteration 2 RMS(Cart)= 0.00017335 RMS(Int)= 0.00011810 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011810 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 12.04343 0.00008 0.01531 0.00128 0.01676 12.06019 R2 5.74962 -0.00005 -0.00228 -0.00194 -0.00424 5.74538 R3 5.54992 0.00007 0.00525 -0.00028 0.00492 5.55485 R4 5.32582 -0.00009 -0.00633 0.00181 -0.00452 5.32130 R5 5.55769 -0.00003 0.00081 0.00009 0.00082 5.55851 R6 2.67274 -0.00005 0.00014 0.00017 0.00031 2.67305 R7 2.64457 0.00002 -0.00012 0.00015 0.00003 2.64461 R8 2.05190 0.00002 0.00023 -0.00017 0.00006 2.05197 R9 5.46444 0.00010 0.00177 0.00116 0.00314 5.46759 R10 5.45765 0.00003 0.00317 -0.00013 0.00328 5.46094 R11 5.46157 0.00004 0.00446 -0.00024 0.00445 5.46602 R12 2.67272 -0.00009 0.00050 -0.00062 -0.00012 2.67261 R13 2.80644 -0.00005 0.00017 0.00001 0.00019 2.80662 R14 5.47207 0.00005 -0.00149 0.00075 -0.00072 5.47135 R15 5.46270 0.00009 -0.00288 0.00156 -0.00132 5.46138 R16 2.64548 0.00005 -0.00047 0.00033 -0.00014 2.64534 R17 2.04926 0.00001 0.00023 -0.00018 0.00005 2.04930 R18 5.44843 0.00005 0.00018 0.00102 0.00128 5.44971 R19 5.45860 0.00000 -0.00260 0.00140 -0.00115 5.45745 R20 2.68454 -0.00003 0.00024 0.00015 0.00039 2.68493 R21 2.05167 0.00000 0.00030 -0.00022 0.00008 2.05174 R22 5.45062 0.00007 0.00058 0.00161 0.00225 5.45287 R23 5.45067 0.00001 -0.00163 0.00113 -0.00044 5.45023 R24 2.68155 -0.00006 0.00004 0.00000 0.00004 2.68159 R25 3.42002 0.00000 -0.00130 -0.00017 -0.00147 3.41855 R26 5.42614 -0.00005 0.00042 -0.00010 0.00034 5.42648 R27 5.43053 -0.00006 -0.00003 0.00013 0.00010 5.43063 R28 2.05163 0.00001 0.00019 -0.00014 0.00005 2.05168 R29 5.43253 -0.00005 -0.00091 -0.00096 -0.00197 5.43056 R30 5.43248 -0.00003 -0.00172 0.00042 -0.00137 5.43111 R31 5.41832 -0.00005 -0.00164 0.00044 -0.00127 5.41705 R32 5.42064 -0.00003 -0.00070 -0.00001 -0.00078 5.41986 R33 2.35043 -0.00008 -0.00017 -0.00011 -0.00027 2.35016 R34 2.62645 -0.00002 -0.00060 0.00026 -0.00034 2.62611 R35 5.56073 0.00001 0.00306 -0.00136 0.00166 5.56238 R36 5.43954 -0.00003 -0.00007 -0.00042 -0.00059 5.43896 R37 5.56678 -0.00008 0.00324 -0.00236 0.00088 5.56767 R38 5.44202 -0.00001 -0.00126 0.00047 -0.00092 5.44110 R39 1.85873 0.00008 0.00023 -0.00010 0.00013 1.85886 R40 5.42034 0.00008 0.00161 0.00082 0.00247 5.42281 R41 7.66980 -0.00004 -0.00882 -0.00175 -0.01066 7.65914 R42 5.42332 0.00007 0.00164 0.00130 0.00299 5.42631 R43 5.57602 -0.00012 -0.00012 -0.00138 -0.00153 5.57449 R44 5.42907 -0.00001 -0.00119 -0.00013 -0.00140 5.42767 R45 5.57078 0.00004 0.00202 -0.00022 0.00173 5.57251 R46 5.41381 -0.00002 -0.00093 -0.00030 -0.00132 5.41249 R47 5.58698 -0.00004 0.00432 -0.00163 0.00265 5.58963 R48 5.41077 0.00001 -0.00061 0.00044 -0.00029 5.41048 R49 5.57282 0.00001 0.00665 -0.00109 0.00549 5.57831 R50 5.42608 -0.00002 -0.00180 -0.00037 -0.00225 5.42383 R51 5.48163 0.00000 -0.00112 0.00002 -0.00108 5.48055 R52 7.67551 -0.00005 -0.00249 -0.00130 -0.00390 7.67161 R53 5.45477 0.00002 0.00174 0.00007 0.00183 5.45659 R54 5.47555 -0.00005 -0.00087 -0.00070 -0.00153 5.47402 R55 5.48486 -0.00005 -0.00054 -0.00133 -0.00185 5.48300 A1 1.38500 0.00005 0.00679 0.00268 0.00953 1.39452 A2 1.50330 -0.00001 0.00179 0.00034 0.00211 1.50542 A3 2.60774 0.00015 0.00935 0.00366 0.01305 2.62079 A4 1.50284 0.00001 0.00421 0.00050 0.00471 1.50755 A5 2.04368 -0.00002 -0.00123 0.00049 -0.00077 2.04292 A6 1.24650 0.00010 0.00375 0.00148 0.00521 1.25172 A7 2.03864 0.00009 0.00623 0.00162 0.00782 2.04646 A8 2.00597 -0.00006 -0.00489 -0.00108 -0.00612 1.99984 A9 2.14330 -0.00005 -0.00050 -0.00089 -0.00144 2.14186 A10 1.72665 -0.00003 -0.00774 -0.00244 -0.01017 1.71648 A11 2.09760 0.00002 0.00011 0.00000 0.00011 2.09771 A12 2.07735 -0.00002 0.00056 -0.00030 0.00026 2.07761 A13 2.10823 0.00000 -0.00067 0.00030 -0.00037 2.10786 A14 1.23530 -0.00002 -0.00429 -0.00020 -0.00455 1.23075 A15 1.21287 -0.00002 -0.00533 -0.00041 -0.00572 1.20715 A16 1.21588 -0.00002 -0.00686 -0.00010 -0.00697 1.20891 A17 1.91191 -0.00006 -0.00596 -0.00105 -0.00744 1.90447 A18 1.90506 0.00000 -0.00396 0.00030 -0.00414 1.90093 A19 1.88590 -0.00001 -0.00569 0.00003 -0.00609 1.87981 A20 2.09517 0.00000 -0.00057 0.00054 -0.00003 2.09514 A21 2.06407 0.00002 -0.00001 0.00002 0.00001 2.06408 A22 2.12394 -0.00002 0.00057 -0.00055 0.00002 2.12396 A23 2.22052 0.00002 0.00073 0.00069 0.00141 2.22193 A24 2.22916 -0.00002 -0.00117 -0.00016 -0.00134 2.22782 A25 1.83227 0.00000 0.00045 -0.00041 -0.00022 1.83206 A26 2.09256 0.00000 0.00029 -0.00033 -0.00003 2.09253 A27 2.08434 0.00000 0.00020 -0.00007 0.00013 2.08447 A28 2.10628 0.00000 -0.00050 0.00040 -0.00010 2.10618 A29 2.25648 -0.00001 -0.00066 -0.00048 -0.00122 2.25526 A30 2.22781 0.00004 0.00268 0.00098 0.00359 2.23140 A31 1.79877 -0.00003 -0.00155 -0.00050 -0.00227 1.79650 A32 2.09945 -0.00003 0.00032 -0.00018 0.00014 2.09959 A33 2.10172 -0.00001 0.00021 -0.00022 -0.00001 2.10171 A34 2.08202 0.00004 -0.00053 0.00040 -0.00013 2.08189 A35 2.23307 0.00003 0.00069 0.00018 0.00080 2.23388 A36 2.24793 0.00001 0.00162 0.00021 0.00174 2.24967 A37 1.80201 -0.00004 -0.00173 -0.00041 -0.00240 1.79961 A38 2.08612 0.00003 -0.00064 0.00055 -0.00009 2.08604 A39 2.06139 -0.00002 0.00086 -0.00037 0.00049 2.06188 A40 2.13532 -0.00001 -0.00024 -0.00015 -0.00039 2.13493 A41 1.94712 -0.00006 -0.00725 -0.00277 -0.01020 1.93692 A42 1.94178 0.00003 -0.00239 -0.00155 -0.00413 1.93765 A43 1.90055 -0.00008 -0.00859 -0.00286 -0.01163 1.88892 A44 2.09546 -0.00003 0.00047 -0.00057 -0.00010 2.09536 A45 2.09047 0.00001 -0.00044 0.00040 -0.00004 2.09043 A46 2.09725 0.00002 -0.00003 0.00017 0.00013 2.09738 A47 1.85993 -0.00002 -0.00164 -0.00029 -0.00196 1.85797 A48 1.81886 0.00003 -0.00184 0.00043 -0.00141 1.81745 A49 1.79020 0.00005 0.00084 -0.00013 0.00066 1.79085 A50 2.04677 0.00007 0.00108 0.00088 0.00196 2.04873 A51 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-0.15707 D182 -1.70647 0.00001 0.00150 -0.00006 0.00139 -1.70508 D183 -0.60315 -0.00005 -0.00407 -0.00025 -0.00444 -0.60759 D184 2.28345 -0.00006 -0.00343 -0.00059 -0.00416 2.27929 D185 -2.43896 0.00004 -0.00198 0.00011 -0.00192 -2.44088 D186 0.44764 0.00003 -0.00134 -0.00023 -0.00164 0.44600 D187 0.14632 0.00000 0.00842 -0.00073 0.00762 0.15394 D188 1.69971 -0.00001 0.00545 -0.00090 0.00461 1.70433 D189 0.56886 0.00002 0.00255 0.00084 0.00347 0.57233 D190 -1.45294 0.00002 0.00238 0.00045 0.00297 -1.44997 D191 -2.26288 0.00001 0.00194 0.00021 0.00228 -2.26060 D192 2.40549 -0.00003 0.00123 0.00038 0.00161 2.40710 D193 0.38370 -0.00002 0.00107 -0.00001 0.00110 0.38480 D194 -0.42624 -0.00004 0.00062 -0.00025 0.00041 -0.42583 D195 -0.17689 0.00003 0.00013 0.00071 0.00092 -0.17597 D196 -1.71525 -0.00001 0.00020 -0.00005 0.00010 -1.71515 D197 -0.01649 0.00002 0.00090 0.00047 0.00137 -0.01513 D198 2.34937 -0.00001 0.00007 0.00052 0.00055 2.34992 D199 -2.35553 0.00002 -0.00065 -0.00020 -0.00079 -2.35632 D200 0.01034 -0.00001 -0.00148 -0.00014 -0.00161 0.00873 D201 1.20970 0.00005 0.00283 0.00112 0.00394 1.21365 D202 -1.67652 0.00004 0.00123 0.00069 0.00194 -1.67458 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.052986 0.001800 NO RMS Displacement 0.011229 0.001200 NO Predicted change in Energy=-2.302433D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.041988 -0.994581 1.678154 2 6 0 0.292246 0.875671 -3.470852 3 52 0 0.926518 0.848704 7.710893 4 6 0 1.200539 0.522375 -4.496058 5 48 0 3.474758 0.532062 6.377655 6 6 0 2.016642 -0.624030 -4.354892 7 48 0 -0.653769 2.800326 6.280918 8 6 0 1.925115 -1.407465 -3.198412 9 48 0 -0.495819 -1.668455 7.625022 10 6 0 1.016878 -1.055312 -2.164108 11 52 0 2.995739 -0.875459 1.718099 12 6 0 0.200282 0.095687 -2.312547 13 52 0 -1.475158 1.548731 1.334299 14 16 0 0.918094 -2.130736 -0.712815 15 52 0 -1.310917 -3.393965 2.811662 16 6 0 1.264610 1.381653 -5.705752 17 52 0 4.983526 2.563544 4.970693 18 8 0 0.580057 2.400458 -5.905968 19 52 0 5.136133 -1.830843 6.283674 20 8 0 2.193297 0.932950 -6.637101 21 48 0 4.069855 -2.683967 3.672964 22 1 0 -0.328710 1.757387 -3.597621 23 48 0 3.915237 1.774336 2.343904 24 1 0 2.708572 -0.886467 -5.147596 25 1 0 2.546983 -2.289749 -3.081464 26 52 0 -3.516240 2.950098 5.963917 27 52 0 0.282212 5.090179 4.790683 28 1 0 -0.501727 0.371090 -1.531467 29 52 0 0.609929 -4.333653 7.606214 30 52 0 -3.339248 -2.139117 7.517148 31 1 0 2.206932 1.524990 -7.422531 32 48 0 0.305964 3.615246 2.237311 33 48 0 -3.481891 1.507060 3.391303 34 48 0 -3.327750 -2.373255 4.574558 35 48 0 0.589703 -4.499744 4.653045 36 48 0 3.030294 4.534170 4.205587 37 48 0 3.327083 -4.019608 6.760164 38 52 0 2.952231 4.238322 1.227307 39 52 0 3.291251 -5.410527 4.113877 40 48 0 -4.468349 0.292154 6.491522 41 52 0 -5.454111 -0.559263 3.813608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.488334 0.000000 3 Te 6.381979 11.199752 0.000000 4 C 6.478110 1.414518 12.214386 0.000000 5 Cd 6.064937 10.355652 2.893322 11.108996 0.000000 6 C 6.385366 2.450341 12.204117 1.414283 10.892668 7 Cd 5.996752 9.984801 2.889803 11.170081 4.711594 8 C 5.274548 2.820140 11.184831 2.435811 9.892635 9 Cd 6.002109 11.411049 2.892492 12.433742 4.707832 10 C 3.985958 2.441591 10.057291 2.821492 9.028989 11 Te 3.040325 6.107416 6.570236 6.617584 4.891016 12 C 4.144040 1.399465 10.077887 2.439323 9.296893 13 Te 2.939498 5.163933 6.849747 6.496601 7.139379 14 S 2.815908 4.127582 8.935100 4.629438 7.993860 15 Te 2.941439 7.763369 6.856298 8.663019 7.143716 16 C 7.866113 2.489234 13.431482 1.485201 12.313216 17 Te 6.982612 9.803912 5.187359 10.396958 2.895314 18 O 8.332594 2.887491 13.709372 2.429000 12.757648 19 Te 6.980193 11.222265 5.190163 11.714485 2.890038 20 O 8.823567 3.693564 14.404054 2.395456 13.083835 21 Cd 4.872427 8.830371 6.218136 9.232904 4.244095 22 H 5.957293 1.085855 11.414193 2.161260 10.745880 23 Cd 4.875424 6.909779 6.212392 7.464721 4.243632 24 H 7.359900 3.428590 13.096842 2.164139 11.637469 25 H 5.570834 3.905809 11.355650 3.423744 9.914551 26 Te 6.782233 10.383770 5.215926 11.728296 7.408923 27 Te 6.842314 9.274435 5.189688 10.389982 5.786818 28 H 3.518250 2.155506 9.364253 3.421899 8.853957 29 Te 6.834933 12.244973 5.193074 13.053536 5.778563 30 Te 6.802627 11.958797 5.211657 13.115270 7.407045 31 H 9.707128 4.438852 15.202544 3.253046 13.893827 32 Cd 4.656633 6.331555 6.164328 7.463536 6.057205 33 Cd 4.585414 7.856967 6.206960 9.225249 7.633078 34 Cd 4.591963 9.401516 6.190026 10.543535 7.613550 35 Cd 4.640601 9.745833 6.170071 10.454706 6.051189 36 Cd 6.811309 8.933601 5.504153 9.755056 4.575183 37 Cd 6.806487 11.740855 5.510632 12.322919 4.570101 38 Te 6.045816 6.360474 7.591437 7.045111 6.366748 39 Te 6.045148 10.297496 7.596609 10.663085 6.361818 40 Cd 6.664598 11.056792 5.558885 12.365929 7.947544 41 Te 5.834444 9.388451 7.608129 10.700694 9.353611 6 7 8 9 10 6 C 0.000000 7 Cd 11.488157 0.000000 8 C 1.399854 10.687087 0.000000 9 Cd 12.285016 4.669215 11.093952 0.000000 10 C 2.446439 9.432681 1.420806 9.924277 0.000000 11 Te 6.156546 6.902870 5.059777 6.907356 4.361166 12 C 2.826363 9.049426 2.453420 10.116918 1.419035 13 Te 7.020004 5.168192 6.391121 7.133203 5.022961 14 S 4.091661 8.700484 2.777662 8.469498 1.809018 15 Te 8.372854 7.129994 7.109084 5.177857 5.970445 16 C 2.532418 12.221827 3.808175 13.788104 4.306206 17 Te 10.292208 5.792397 9.584209 7.414749 8.929490 18 O 3.690141 12.255709 4.862131 14.170436 5.112208 19 Te 11.151982 7.414223 10.019972 5.791759 9.430521 20 O 2.768370 13.359195 4.168218 14.744722 5.034363 21 Cd 8.538471 7.693602 7.310621 6.123350 6.785616 22 H 3.427139 9.938758 3.905814 11.735078 3.431741 23 Cd 7.364148 6.117888 6.693408 7.694182 6.060492 24 H 1.084444 12.470313 2.164385 13.191641 3.433880 25 H 2.162752 11.126899 1.085736 11.147803 2.169469 26 Te 12.241936 2.883862 11.512818 5.763093 10.131992 27 Te 10.922544 2.887956 10.428047 7.370071 9.309990 28 H 3.912055 8.182766 3.439698 9.380889 2.177388 29 Te 12.601913 7.365256 11.270858 2.885535 10.313696 30 Te 13.112070 5.756575 11.961273 2.884137 10.671325 31 H 3.750321 14.056835 5.149941 15.618316 5.977056 32 Cd 8.022158 4.235084 7.576039 7.588661 6.456935 33 Cd 9.735448 4.245077 9.008580 6.076586 7.593897 34 Cd 10.552601 6.068589 9.431034 4.221600 8.125416 35 Cd 9.909603 7.582032 8.543471 4.245845 7.649847 36 Cd 10.045711 4.570070 9.557387 7.911926 8.710291 37 Cd 11.695797 7.911280 10.390479 4.570610 9.683322 38 Te 7.461818 6.372602 7.246852 9.365353 6.577982 39 Te 9.810975 9.363619 8.447509 6.377550 7.972062 40 Cd 12.670406 4.570152 11.732856 4.572724 10.335536 41 Te 11.069812 6.357494 10.214737 6.351523 8.823427 11 12 13 14 15 11 Te 0.000000 12 C 5.000380 0.000000 13 Te 5.100287 4.268246 0.000000 14 S 3.435357 2.833964 4.843223 0.000000 15 Te 5.107449 6.381137 5.161378 4.357313 0.000000 16 C 7.950152 3.781579 7.556226 6.114439 10.098821 17 Te 5.133946 9.056231 7.481164 8.418211 8.931592 18 O 8.642543 4.285893 7.574352 6.900349 10.637114 19 Te 5.132107 10.097977 8.923397 8.175124 7.487501 20 O 8.586246 4.834758 8.796589 6.790396 10.967262 21 Cd 2.871572 7.650255 7.357463 5.429063 5.495329 22 H 6.800053 2.166217 5.067713 4.999412 8.281308 23 Cd 2.873764 6.188803 5.488767 5.794479 7.364972 24 H 6.871706 3.910709 8.090040 4.941791 9.262484 25 H 5.023685 3.433445 7.100037 2.879073 7.129630 26 Te 8.664164 9.511049 5.250068 9.489834 7.419386 27 Te 7.238290 8.683752 5.251361 9.101344 8.856370 28 H 4.934150 1.085702 3.247618 2.990855 5.804584 29 Te 7.233333 10.870542 8.847992 8.611275 5.249799 30 Te 8.680891 10.683890 7.436577 9.265923 5.275449 31 H 9.483432 5.672873 9.499496 7.748917 11.887392 32 Cd 5.260314 5.753231 2.873728 6.488009 7.216177 33 Cd 7.101810 6.934283 2.874018 7.031161 5.391582 34 Cd 7.098540 8.122493 5.414180 6.785449 2.866578 35 Cd 5.247701 8.353987 7.201512 5.874734 2.868065 36 Cd 5.954231 8.378255 6.120150 8.548277 9.145734 37 Cd 5.951293 10.441581 9.138268 8.075673 6.123164 38 Te 5.137463 6.104524 5.181421 6.961802 8.884617 39 Te 5.137502 9.009518 8.881216 6.299672 5.190591 40 Cd 8.936526 9.967263 6.093859 9.315935 6.090831 41 Te 8.711550 8.362470 5.140300 7.972643 5.119130 16 17 18 19 20 16 C 0.000000 17 Te 11.367219 0.000000 18 O 1.243649 11.735369 0.000000 19 Te 13.002121 4.588882 13.683900 0.000000 20 O 1.389678 12.049278 2.300148 13.536811 0.000000 21 Cd 10.599951 5.482268 11.392366 2.946282 11.086072 22 H 2.669093 10.113642 2.562784 11.848203 4.034682 23 Cd 8.483925 2.943486 8.920529 5.478110 9.183216 24 H 2.746075 10.929673 3.988681 11.724284 2.407158 25 H 4.691541 9.712283 5.817617 9.727287 4.811802 26 Te 12.708175 8.566327 12.568848 9.890562 13.980464 27 Te 11.175573 5.340286 11.033660 8.584295 12.309714 28 H 4.643903 8.784813 4.942150 9.884857 5.800546 29 Te 14.501785 8.581705 15.097292 5.338511 15.268143 30 Te 14.437326 9.892827 14.701997 8.570214 15.504496 31 H 1.963631 12.742844 2.390215 14.411866 0.983665 32 Cd 8.306635 5.518790 8.237951 8.328473 9.461075 33 Cd 10.261647 8.676055 10.185128 9.683891 11.537169 34 Cd 11.869029 9.675031 12.161444 8.651740 12.927268 35 Cd 11.931093 8.324458 12.613708 5.518334 12.631432 36 Cd 10.549438 2.878171 10.620731 7.019002 11.455707 37 Cd 13.741415 7.020249 14.463551 2.879305 14.328294 38 Te 7.686086 4.576460 7.738770 8.195794 8.564483 39 Te 12.110578 8.196568 12.990741 4.574467 12.531111 40 Cd 13.521365 9.839211 13.550982 9.838516 14.735973 41 Te 11.812137 10.956051 11.816992 10.948581 13.035601 21 22 23 24 25 21 Cd 0.000000 22 H 9.588243 0.000000 23 Cd 4.654758 7.301582 0.000000 24 H 9.104195 4.314796 8.041050 0.000000 25 H 6.935189 4.991527 6.915456 2.502841 0.000000 26 Te 9.723168 10.149184 8.349477 13.301625 12.084602 27 Te 8.719684 9.046789 5.493671 11.848076 11.025572 28 H 7.570920 2.494142 6.041289 4.996384 4.333265 29 Te 5.492086 12.787015 8.713467 13.377110 11.052429 30 Te 8.364772 12.156651 9.731655 14.090457 12.124396 31 H 12.012319 4.594934 9.917849 3.352923 5.789018 32 Cd 7.477169 6.156370 4.053044 8.976347 8.257149 33 Cd 8.641349 7.671394 7.475693 10.814971 9.625996 34 Cd 7.458819 9.635401 8.639397 11.539844 9.650603 35 Cd 4.045869 10.395608 7.466953 10.658233 8.278747 36 Cd 7.312036 8.937757 3.444658 10.815213 9.995028 37 Cd 3.444772 12.410569 7.308835 12.328580 10.022905 38 Te 7.426197 6.340311 2.871480 8.183044 7.832333 39 Te 2.869627 11.133298 7.425929 10.323833 7.878206 40 Cd 9.471140 11.003378 9.470169 13.724664 12.145912 41 Te 9.759102 9.303920 9.766801 12.125990 10.702996 26 27 28 29 30 26 Te 0.000000 27 Te 4.514938 0.000000 28 H 8.480529 7.928049 0.000000 29 Te 8.530852 9.840896 10.337679 0.000000 30 Te 5.323904 8.532954 9.809694 4.518840 0.000000 31 H 14.628145 12.867701 6.585814 16.209173 16.351752 32 Cd 5.379522 2.948847 5.037917 9.597005 8.618406 33 Cd 2.949895 5.381959 5.865618 8.283864 5.507953 34 Cd 5.504901 8.293454 7.266456 5.342230 2.951913 35 Cd 8.606817 9.595839 7.947606 2.957905 5.404841 36 Cd 6.961187 2.864165 7.919608 9.801057 9.801544 37 Cd 9.800096 9.805015 10.133566 2.863102 6.967728 38 Te 8.120107 4.533467 5.873342 10.938720 10.946074 39 Te 10.939133 10.944278 8.926572 4.532721 8.139281 40 Cd 2.872201 6.962882 8.950345 6.959133 2.870166 41 Te 4.549152 8.110258 7.345849 8.087179 4.548053 31 32 33 34 35 31 H 0.000000 32 Cd 10.064562 0.000000 33 Cd 12.218921 4.485977 0.000000 34 Cd 13.775309 7.384357 4.059642 0.000000 35 Cd 13.591629 8.471678 7.365566 4.458089 0.000000 36 Cd 12.039361 3.484323 7.227379 9.395392 9.368474 37 Cd 15.269124 9.374132 9.394435 7.195426 3.487654 38 Te 9.096006 2.900184 7.317145 9.713661 9.678379 39 Te 13.504291 9.690099 9.708274 7.297152 2.901480 40 Cd 15.481606 7.206615 3.472816 3.475647 7.205982 41 Te 13.758144 7.286268 2.887505 2.896726 7.263590 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.932024 0.000000 38 Te 2.993956 9.947182 0.000000 39 Te 9.948543 2.989778 10.077078 0.000000 40 Cd 8.913464 8.912475 9.917117 9.918929 0.000000 41 Te 9.903628 9.887646 10.018602 10.005313 2.977895 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 0.839801 -0.071924 2.550340 2 6 0 5.568797 -0.844517 5.226438 3 52 0 -1.587693 -0.050046 -3.351901 4 6 0 6.378477 0.095359 5.906080 5 48 0 0.095124 2.275866 -2.991934 6 6 0 5.874431 1.384127 6.197986 7 48 0 -0.018700 -2.433347 -2.894629 8 6 0 4.573681 1.728457 5.811877 9 48 0 -3.699325 0.005535 -1.375938 10 6 0 3.757281 0.789403 5.126051 11 52 0 2.086415 2.482228 1.470601 12 6 0 4.268874 -0.502281 4.837110 13 52 0 2.126995 -2.606996 1.803886 14 16 0 2.072330 1.282313 4.689557 15 52 0 -1.941947 0.081335 3.493978 16 6 0 7.752022 -0.312322 6.297225 17 52 0 2.917063 2.510514 -3.595623 18 8 0 8.265414 -1.424181 6.080750 19 52 0 -0.697576 4.906275 -2.094776 20 8 0 8.446770 0.695640 6.954906 21 48 0 0.062542 4.368153 0.700439 22 1 0 5.971140 -1.830327 5.013411 23 48 0 3.727844 1.937787 -0.824571 24 1 0 6.503258 2.096459 6.720651 25 1 0 4.177825 2.715134 6.032307 26 52 0 -0.841406 -4.979388 -1.818760 27 52 0 2.797627 -2.824848 -3.399919 28 1 0 3.652040 -1.230131 4.318941 29 52 0 -4.953732 2.313284 -0.181338 30 52 0 -5.049054 -2.203908 -0.105176 31 1 0 9.349367 0.389505 7.198211 32 48 0 3.552136 -2.107284 -0.641021 33 48 0 -0.049631 -4.269344 0.932751 34 48 0 -3.249553 -2.136664 2.233854 35 48 0 -3.116270 2.318371 2.136617 36 48 0 3.911887 -0.189409 -3.527687 37 48 0 -3.123425 4.473747 -0.605287 38 52 0 5.660265 -0.168568 -1.097355 39 52 0 -2.277325 5.095322 2.194094 40 48 0 -3.263092 -4.434624 -0.373696 41 52 0 -2.425749 -4.905744 2.444950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0100964 0.0095793 0.0080574 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3888.1585414149 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15821 LenP2D= 42105. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7597 S= 0.5048 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) = -1160.85505932 A.U. after 14 cycles Convg = 0.5827D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15821 LenP2D= 42105. 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 0.000171067 0.000122470 0.000143908 2 6 0.000026497 -0.000076523 -0.000073309 3 52 -0.000159179 -0.000083677 -0.000056366 4 6 -0.000140332 0.000065226 0.000145452 5 48 -0.000098596 0.000113680 0.000159774 6 6 0.000040174 0.000070503 -0.000035552 7 48 0.000075957 -0.000024259 0.000150565 8 6 0.000000451 -0.000127003 0.000158257 9 48 0.000088979 0.000099796 0.000153645 10 6 0.000029627 0.000008046 -0.000201299 11 52 -0.000003308 -0.000036815 -0.000155464 12 6 -0.000042367 0.000072291 -0.000004493 13 52 0.000014094 -0.000126847 0.000143412 14 16 0.000026105 -0.000108285 -0.000197708 15 52 0.000054656 0.000068055 0.000044924 16 6 0.000012075 -0.000096478 0.000018727 17 52 -0.000035112 -0.000061631 -0.000156146 18 8 -0.000027738 0.000048922 -0.000008454 19 52 0.000036401 -0.000108680 -0.000217646 20 8 0.000029790 -0.000020363 -0.000022821 21 48 0.000028374 0.000137299 0.000137723 22 1 0.000060942 0.000034863 -0.000021053 23 48 0.000008073 0.000025930 0.000159624 24 1 -0.000025517 0.000006076 -0.000006474 25 1 -0.000004059 0.000033920 -0.000013761 26 52 -0.000004049 0.000004056 -0.000090384 27 52 -0.000022218 0.000015457 -0.000059199 28 1 0.000038210 0.000003865 0.000004614 29 52 -0.000013268 -0.000035692 -0.000198644 30 52 0.000019950 -0.000079230 -0.000179661 31 1 -0.000011375 0.000036973 0.000005641 32 48 0.000102771 0.000041884 -0.000045239 33 48 -0.000118292 0.000031761 0.000114731 34 48 -0.000144186 0.000115707 0.000086269 35 48 0.000004030 -0.000063276 0.000197846 36 48 0.000002866 -0.000026219 -0.000055546 37 48 -0.000007455 -0.000009389 0.000014673 38 52 -0.000047770 -0.000008731 0.000023017 39 52 -0.000036967 -0.000041660 -0.000013759 40 48 0.000020136 -0.000011881 -0.000025423 41 52 0.000050563 -0.000010142 -0.000024399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217646 RMS 0.000086096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000260893 RMS 0.000040461 Search for a local minimum. Step number 55 out of a maximum of 100 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 51 52 53 54 55 DE= -3.49D-05 DEPred=-2.30D-05 R= 1.52D+00 SS= 1.41D+00 RLast= 1.04D-01 DXNew= 5.0454D+00 3.1343D-01 Trust test= 1.52D+00 RLast= 1.04D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 -1 1 0 1 0 -1 0 1 -1 1 -1 1 0 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00162 0.00265 0.00309 0.00435 0.00523 Eigenvalues --- 0.00768 0.00851 0.00962 0.01132 0.01323 Eigenvalues --- 0.01337 0.01400 0.01549 0.01617 0.01687 Eigenvalues --- 0.01764 0.01840 0.01882 0.01913 0.02285 Eigenvalues --- 0.02310 0.02450 0.02503 0.02660 0.02676 Eigenvalues --- 0.02788 0.02849 0.02879 0.02915 0.03407 Eigenvalues --- 0.03747 0.03968 0.04049 0.04239 0.04704 Eigenvalues --- 0.05094 0.05484 0.05556 0.05629 0.05843 Eigenvalues --- 0.06065 0.06219 0.06299 0.06375 0.06460 Eigenvalues --- 0.06534 0.06592 0.06627 0.06757 0.06818 Eigenvalues --- 0.06860 0.07104 0.07164 0.07360 0.07452 Eigenvalues --- 0.07463 0.07493 0.07653 0.07701 0.07715 Eigenvalues --- 0.07791 0.08007 0.08134 0.08194 0.08291 Eigenvalues --- 0.08313 0.08482 0.08550 0.08677 0.08863 Eigenvalues --- 0.09200 0.09437 0.09696 0.10017 0.10407 Eigenvalues --- 0.10786 0.11237 0.11449 0.11610 0.12762 Eigenvalues --- 0.12929 0.13760 0.14049 0.14386 0.14646 Eigenvalues --- 0.15171 0.15886 0.16029 0.16097 0.16275 Eigenvalues --- 0.16730 0.17208 0.21023 0.21925 0.22268 Eigenvalues --- 0.23375 0.24448 0.25077 0.25455 0.25549 Eigenvalues --- 0.25813 0.27696 0.27741 0.28625 0.28842 Eigenvalues --- 0.29121 0.33546 0.36773 0.37120 0.37203 Eigenvalues --- 0.37254 0.37734 0.43000 0.44518 0.55039 Eigenvalues --- 0.62923 0.84777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-2.09255397D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39533 -0.53198 -0.05538 0.05522 0.13681 Iteration 1 RMS(Cart)= 0.00613269 RMS(Int)= 0.00007391 Iteration 2 RMS(Cart)= 0.00004657 RMS(Int)= 0.00007264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007264 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 12.06019 0.00005 -0.01391 -0.00278 -0.01680 12.04339 R2 5.74538 -0.00010 -0.00096 -0.00165 -0.00256 5.74282 R3 5.55485 -0.00003 0.00090 -0.00009 0.00085 5.55570 R4 5.32130 0.00026 0.00016 0.00374 0.00390 5.32520 R5 5.55851 0.00000 0.00063 -0.00012 0.00055 5.55906 R6 2.67305 -0.00016 0.00000 -0.00040 -0.00040 2.67265 R7 2.64461 -0.00003 0.00007 -0.00034 -0.00027 2.64433 R8 2.05197 -0.00001 -0.00001 0.00010 0.00009 2.05206 R9 5.46759 0.00000 0.00046 -0.00006 0.00025 5.46783 R10 5.46094 -0.00006 0.00026 -0.00013 -0.00004 5.46089 R11 5.46602 -0.00009 0.00043 -0.00045 -0.00017 5.46585 R12 2.67261 0.00000 -0.00021 0.00049 0.00028 2.67289 R13 2.80662 -0.00002 0.00001 0.00002 0.00003 2.80666 R14 5.47135 0.00004 -0.00004 0.00007 -0.00002 5.47133 R15 5.46138 0.00011 0.00005 0.00073 0.00073 5.46211 R16 2.64534 0.00005 0.00003 -0.00013 -0.00010 2.64524 R17 2.04930 -0.00001 -0.00002 0.00009 0.00008 2.04938 R18 5.44971 0.00003 0.00032 0.00039 0.00067 5.45038 R19 5.45745 0.00005 -0.00001 0.00054 0.00048 5.45792 R20 2.68493 -0.00009 0.00010 -0.00023 -0.00013 2.68480 R21 2.05174 -0.00003 -0.00002 0.00003 0.00001 2.05175 R22 5.45287 0.00003 0.00073 0.00048 0.00117 5.45404 R23 5.45023 0.00002 0.00006 0.00039 0.00041 5.45063 R24 2.68159 0.00005 0.00001 0.00013 0.00014 2.68173 R25 3.41855 0.00005 -0.00030 -0.00007 -0.00037 3.41818 R26 5.42648 -0.00002 0.00017 -0.00011 0.00011 5.42660 R27 5.43063 -0.00003 0.00013 -0.00010 0.00008 5.43071 R28 2.05168 -0.00002 0.00000 0.00001 0.00000 2.05168 R29 5.43056 0.00000 -0.00055 -0.00069 -0.00119 5.42937 R30 5.43111 0.00003 0.00001 0.00007 0.00013 5.43123 R31 5.41705 0.00004 -0.00022 0.00007 -0.00011 5.41693 R32 5.41986 0.00002 -0.00021 0.00003 -0.00015 5.41971 R33 2.35016 0.00005 -0.00009 0.00010 0.00000 2.35016 R34 2.62611 0.00002 0.00004 -0.00025 -0.00021 2.62590 R35 5.56238 -0.00014 0.00010 -0.00076 -0.00062 5.56176 R36 5.43896 0.00001 -0.00003 0.00000 0.00003 5.43898 R37 5.56767 -0.00014 -0.00031 -0.00141 -0.00168 5.56598 R38 5.44110 0.00003 0.00016 0.00035 0.00056 5.44166 R39 1.85886 0.00002 0.00004 0.00011 0.00015 1.85901 R40 5.42281 0.00006 0.00073 0.00125 0.00199 5.42480 R41 7.65914 -0.00003 -0.00097 -0.00097 -0.00189 7.65726 R42 5.42631 0.00001 0.00088 0.00051 0.00138 5.42769 R43 5.57449 -0.00009 -0.00051 -0.00076 -0.00124 5.57325 R44 5.42767 0.00003 -0.00006 0.00030 0.00030 5.42797 R45 5.57251 -0.00003 0.00024 -0.00015 0.00012 5.57263 R46 5.41249 0.00001 -0.00004 0.00014 0.00016 5.41265 R47 5.58963 -0.00016 0.00037 -0.00130 -0.00091 5.58872 R48 5.41048 0.00001 0.00031 0.00039 0.00076 5.41123 R49 5.57831 -0.00013 0.00110 -0.00058 0.00055 5.57886 R50 5.42383 0.00004 -0.00036 0.00015 -0.00016 5.42367 R51 5.48055 -0.00005 -0.00016 -0.00052 -0.00069 5.47986 R52 7.67161 -0.00005 -0.00059 -0.00131 -0.00185 7.66977 R53 5.45659 -0.00003 0.00033 0.00004 0.00036 5.45695 R54 5.47402 -0.00004 -0.00056 -0.00025 -0.00083 5.47319 R55 5.48300 -0.00001 -0.00062 -0.00025 -0.00087 5.48213 A1 1.39452 0.00006 0.00304 0.00260 0.00565 1.40017 A2 1.50542 -0.00003 0.00095 0.00030 0.00124 1.50666 A3 2.62079 0.00009 0.00371 0.00316 0.00687 2.62767 A4 1.50755 -0.00003 0.00112 0.00039 0.00151 1.50907 A5 2.04292 0.00003 0.00053 0.00072 0.00123 2.04414 A6 1.25172 0.00003 0.00127 0.00083 0.00210 1.25381 A7 2.04646 0.00003 0.00186 0.00133 0.00319 2.04965 A8 1.99984 -0.00001 -0.00157 -0.00130 -0.00294 1.99690 A9 2.14186 -0.00007 -0.00067 -0.00097 -0.00167 2.14019 A10 1.71648 0.00002 -0.00323 -0.00159 -0.00479 1.71169 A11 2.09771 -0.00001 0.00005 -0.00008 -0.00004 2.09768 A12 2.07761 -0.00005 -0.00003 -0.00011 -0.00014 2.07747 A13 2.10786 0.00006 -0.00002 0.00019 0.00018 2.10803 A14 1.23075 -0.00004 0.00110 -0.00011 0.00100 1.23174 A15 1.20715 0.00001 0.00096 0.00000 0.00097 1.20812 A16 1.20891 0.00001 0.00096 0.00009 0.00104 1.20996 A17 1.90447 -0.00003 0.00018 -0.00048 -0.00002 1.90446 A18 1.90093 -0.00002 0.00116 0.00017 0.00163 1.90256 A19 1.87981 0.00004 0.00090 0.00029 0.00148 1.88129 A20 2.09514 0.00005 0.00008 -0.00002 0.00006 2.09521 A21 2.06408 -0.00001 0.00002 0.00000 0.00001 2.06410 A22 2.12396 -0.00004 -0.00010 0.00002 -0.00008 2.12388 A23 2.22193 0.00004 0.00007 0.00058 0.00064 2.22257 A24 2.22782 0.00004 -0.00076 0.00024 -0.00054 2.22728 A25 1.83206 -0.00008 0.00066 -0.00070 0.00010 1.83216 A26 2.09253 0.00000 -0.00003 0.00009 0.00006 2.09259 A27 2.08447 -0.00001 -0.00003 0.00003 0.00000 2.08447 A28 2.10618 0.00001 0.00006 -0.00012 -0.00006 2.10612 A29 2.25526 0.00000 -0.00099 -0.00035 -0.00134 2.25393 A30 2.23140 0.00003 0.00043 0.00057 0.00100 2.23240 A31 1.79650 -0.00004 0.00041 -0.00022 0.00033 1.79683 A32 2.09959 -0.00007 -0.00002 -0.00023 -0.00025 2.09934 A33 2.10171 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0.00002 0.00182 0.00154 0.00342 2.26832 D165 -2.32056 0.00004 0.00009 0.00039 0.00044 -2.32012 D166 0.04192 0.00001 -0.00091 -0.00053 -0.00144 0.04048 D167 -0.58287 0.00001 0.00050 0.00065 0.00120 -0.58167 D168 1.43506 -0.00002 0.00086 0.00005 0.00099 1.43605 D169 2.24947 -0.00002 0.00085 0.00022 0.00114 2.25061 D170 -2.41158 0.00005 0.00020 0.00068 0.00089 -2.41068 D171 -0.39364 0.00001 0.00056 0.00009 0.00068 -0.39296 D172 0.42076 0.00002 0.00055 0.00025 0.00083 0.42159 D173 0.16896 0.00000 0.00066 0.00033 0.00104 0.16999 D174 1.72204 0.00002 -0.00028 0.00041 0.00010 1.72214 D175 0.60042 0.00000 -0.00025 -0.00047 -0.00076 0.59965 D176 -1.47199 0.00001 0.00058 0.00058 0.00108 -1.47091 D177 -2.27750 0.00000 0.00027 0.00035 0.00054 -2.27696 D178 2.43256 -0.00001 -0.00022 -0.00050 -0.00074 2.43182 D179 0.36015 0.00001 0.00061 0.00054 0.00111 0.36126 D180 -0.44536 0.00000 0.00029 0.00031 0.00057 -0.44479 D181 -0.15707 -0.00001 -0.00005 -0.00125 -0.00134 -0.15841 D182 -1.70508 -0.00002 0.00001 -0.00151 -0.00146 -1.70654 D183 -0.60759 0.00002 -0.00010 0.00104 0.00102 -0.60657 D184 2.27929 -0.00001 -0.00059 -0.00068 -0.00121 2.27807 D185 -2.44088 0.00003 0.00039 0.00131 0.00172 -2.43916 D186 0.44600 0.00001 -0.00011 -0.00042 -0.00051 0.44549 D187 0.15394 -0.00002 0.00195 0.00133 0.00333 0.15727 D188 1.70433 0.00000 0.00059 0.00140 0.00195 1.70628 D189 0.57233 0.00001 0.00014 0.00029 0.00037 0.57270 D190 -1.44997 0.00001 0.00020 0.00027 0.00039 -1.44958 D191 -2.26060 0.00001 0.00008 0.00005 0.00006 -2.26054 D192 2.40710 -0.00001 -0.00020 0.00000 -0.00021 2.40688 D193 0.38480 -0.00001 -0.00013 -0.00002 -0.00020 0.38461 D194 -0.42583 -0.00002 -0.00026 -0.00024 -0.00053 -0.42636 D195 -0.17597 0.00002 -0.00027 0.00016 -0.00015 -0.17612 D196 -1.71515 -0.00003 0.00003 -0.00045 -0.00038 -1.71553 D197 -0.01513 0.00002 0.00066 0.00034 0.00099 -0.01413 D198 2.34992 -0.00002 0.00019 -0.00034 -0.00013 2.34980 D199 -2.35632 0.00003 0.00010 0.00064 0.00070 -2.35562 D200 0.00873 -0.00001 -0.00038 -0.00005 -0.00042 0.00831 D201 1.21365 -0.00003 0.00035 -0.00122 -0.00087 1.21278 D202 -1.67458 -0.00001 0.00034 0.00020 0.00052 -1.67406 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.024717 0.001800 NO RMS Displacement 0.006115 0.001200 NO Predicted change in Energy=-5.326808D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.030103 -0.988754 1.684288 2 6 0 0.294347 0.877966 -3.472095 3 52 0 0.921148 0.844224 7.713514 4 6 0 1.197049 0.519386 -4.500111 5 48 0 3.474256 0.533431 6.387954 6 6 0 2.009062 -0.630280 -4.360397 7 48 0 -0.655531 2.799220 6.284210 8 6 0 1.918225 -1.412157 -3.202877 9 48 0 -0.499657 -1.673559 7.623691 10 6 0 1.015380 -1.054601 -2.165805 11 52 0 3.006412 -0.870431 1.714676 12 6 0 0.203559 0.100092 -2.312453 13 52 0 -1.466978 1.552599 1.337563 14 16 0 0.917339 -2.127564 -0.712886 15 52 0 -1.304271 -3.390625 2.807354 16 6 0 1.260025 1.376553 -5.711379 17 52 0 4.983131 2.566741 4.983773 18 8 0 0.578373 2.397438 -5.910905 19 52 0 5.135940 -1.829639 6.291727 20 8 0 2.184310 0.923304 -6.644740 21 48 0 4.071968 -2.674501 3.678396 22 1 0 -0.322779 1.762606 -3.597590 23 48 0 3.919123 1.778186 2.355419 24 1 0 2.696791 -0.896777 -5.155453 25 1 0 2.536635 -2.297033 -3.087134 26 52 0 -3.518104 2.947896 5.964414 27 52 0 0.281768 5.091339 4.797802 28 1 0 -0.493808 0.379851 -1.528764 29 52 0 0.608163 -4.338570 7.605114 30 52 0 -3.342923 -2.144993 7.509352 31 1 0 2.197917 1.514743 -7.430725 32 48 0 0.311467 3.619694 2.242523 33 48 0 -3.478006 1.508818 3.390418 34 48 0 -3.326227 -2.372898 4.566004 35 48 0 0.591456 -4.499001 4.652092 36 48 0 3.030856 4.537058 4.215384 37 48 0 3.325656 -4.019394 6.760718 38 52 0 2.959316 4.244164 1.238590 39 52 0 3.294501 -5.403591 4.112475 40 48 0 -4.469388 0.288246 6.485731 41 52 0 -5.451401 -0.558185 3.805132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.493469 0.000000 3 Te 6.373088 11.203208 0.000000 4 C 6.482837 1.414308 12.221058 0.000000 5 Cd 6.059872 10.365862 2.893452 11.123660 0.000000 6 C 6.389438 2.450333 12.212168 1.414431 10.909999 7 Cd 5.991593 9.988943 2.889781 11.177266 4.711656 8 C 5.278222 2.820305 11.191649 2.435932 9.909116 9 Cd 5.997161 11.413027 2.892402 12.436816 4.710609 10 C 3.990061 2.441535 10.060584 2.821244 9.040725 11 Te 3.038971 6.108583 6.578329 6.620344 4.901962 12 C 4.148990 1.399322 10.079120 2.438991 9.304962 13 Te 2.939950 5.166257 6.845267 6.499462 7.138694 14 S 2.817974 4.127295 8.935085 4.629001 8.002540 15 Te 2.941729 7.759377 6.852506 8.657011 7.145155 16 C 7.871150 2.489079 13.439716 1.485218 12.329133 17 Te 6.975719 9.815210 5.188281 10.414899 2.895302 18 O 8.338075 2.887431 13.716951 2.429029 12.771945 19 Te 6.973061 11.229620 5.189942 11.725892 2.890425 20 O 8.827927 3.693195 14.413927 2.395260 13.102178 21 Cd 4.862632 8.832891 6.212188 9.238725 4.241438 22 H 5.962708 1.085902 11.416298 2.161023 10.753578 23 Cd 4.868549 6.921656 6.210420 7.482818 4.243661 24 H 7.363862 3.428577 13.107033 2.164305 11.657624 25 H 5.573706 3.905978 11.363594 3.423917 9.933174 26 Te 6.781065 10.385909 5.214571 11.731863 7.409597 27 Te 6.838038 9.281372 5.191162 10.401523 5.787494 28 H 3.523040 2.155421 9.361487 3.421603 8.856836 29 Te 6.832630 12.248073 5.193368 13.056914 5.782073 30 Te 6.800223 11.956596 5.211468 13.112492 7.409819 31 H 9.711593 4.438447 15.212748 3.252841 13.912150 32 Cd 4.654685 6.338314 6.164956 7.473906 6.059113 33 Cd 4.586587 7.856380 6.203499 9.224726 7.633515 34 Cd 4.591795 9.396154 6.188447 10.536592 7.616615 35 Cd 4.638538 9.746921 6.166932 10.455323 6.053852 36 Cd 6.805183 8.942861 5.506796 9.770587 4.576646 37 Cd 6.798238 11.742378 5.508563 12.326304 4.570476 38 Te 6.043071 6.373689 7.591993 7.064860 6.367939 39 Te 6.036544 10.294881 7.591803 10.661031 6.360687 40 Cd 6.662720 11.054377 5.556476 12.363279 7.948028 41 Te 5.837281 9.382654 7.606022 10.692994 9.355744 6 7 8 9 10 6 C 0.000000 7 Cd 11.496486 0.000000 8 C 1.399799 10.694145 0.000000 9 Cd 12.288225 4.671644 11.096353 0.000000 10 C 2.446158 9.436452 1.420737 9.925355 0.000000 11 Te 6.161079 6.910629 5.065565 6.917658 4.365348 12 C 2.826192 9.051295 2.453534 10.117673 1.419110 13 Te 7.022433 5.165446 6.392572 7.131564 5.023264 14 S 4.091218 8.700947 2.777343 8.468324 1.808822 15 Te 8.365067 7.129065 7.100824 5.176178 5.964068 16 C 2.532506 12.230596 3.808243 13.792163 4.305979 17 Te 10.314046 5.791346 9.604504 7.416891 8.942797 18 O 3.690260 12.263962 4.862266 14.174641 5.112076 19 Te 11.166180 7.414009 10.033717 5.792965 9.439785 20 O 2.768132 13.369424 4.167925 14.749085 5.033822 21 Cd 8.547316 7.687726 7.320111 6.121029 6.791280 22 H 3.427136 9.941593 3.906024 11.736936 3.431812 23 Cd 7.385881 6.115993 6.713906 7.693819 6.074362 24 H 1.084484 12.480559 2.164332 13.195726 3.433664 25 H 2.162776 11.134801 1.085741 11.150316 2.169493 26 Te 12.245597 2.884216 11.515336 5.763860 10.132765 27 Te 10.935862 2.888208 10.439555 7.372931 9.316790 28 H 3.911888 8.180591 3.439745 9.379977 2.177412 29 Te 12.605055 7.368159 11.273546 2.886156 10.316063 30 Te 13.108358 5.759192 11.956947 2.884351 10.667353 31 H 3.750160 14.067391 5.149725 15.622984 5.976563 32 Cd 8.033845 4.235976 7.586407 7.591667 6.463581 33 Cd 9.734413 4.243293 9.006828 6.076075 7.591657 34 Cd 10.544320 6.069239 9.422464 4.222324 8.118172 35 Cd 9.909671 7.581743 8.543387 4.243118 7.650316 36 Cd 10.064266 4.570511 9.574011 7.915355 8.720571 37 Cd 11.700373 7.910146 10.394796 4.569539 9.685566 38 Te 7.484106 6.372853 7.266668 9.367681 6.591335 39 Te 9.809506 9.359770 8.446304 6.374748 7.970251 40 Cd 12.666985 4.570679 11.728687 4.571913 10.331263 41 Te 11.060723 6.357544 10.205530 6.351789 8.815769 11 12 13 14 15 11 Te 0.000000 12 C 5.001566 0.000000 13 Te 5.101422 4.268851 0.000000 14 S 3.440591 2.833822 4.840755 0.000000 15 Te 5.111488 6.377388 5.159672 4.350053 0.000000 16 C 7.952679 3.781293 7.560101 6.114017 10.093088 17 Te 5.138925 9.064412 7.478451 8.427282 8.930757 18 O 8.644294 4.285690 7.578753 6.899996 10.632688 19 Te 5.138518 10.103670 8.920863 8.182295 7.486912 20 O 8.589132 4.834229 8.800289 6.789691 10.960031 21 Cd 2.871633 7.652007 7.350360 5.434536 5.493223 22 H 6.799748 2.166233 5.070408 4.999284 8.279036 23 Cd 2.873807 6.197616 5.486074 5.803455 7.362385 24 H 6.877154 3.910576 8.092940 4.941426 9.253868 25 H 5.031229 3.433596 7.101164 2.878870 7.119936 26 Te 8.672324 9.511429 5.249926 9.487876 7.419227 27 Te 7.243759 8.687599 5.249195 9.104075 8.855570 28 H 4.933016 1.085704 3.246264 2.990673 5.803039 29 Te 7.244091 10.873066 8.848406 8.612390 5.251143 30 Te 8.690041 10.681095 7.435208 9.260417 5.274133 31 H 9.485836 5.672338 9.503461 7.748267 11.880498 32 Cd 5.263322 5.757347 2.873100 6.490955 7.216246 33 Cd 7.107504 6.932616 2.874085 7.027050 5.391626 34 Cd 7.105617 8.117157 5.411946 6.777516 2.866518 35 Cd 5.256134 8.355059 7.200355 5.874768 2.867985 36 Cd 5.957773 8.384087 6.117137 8.554062 9.144618 37 Cd 5.956545 10.442226 9.133841 8.076743 6.120512 38 Te 5.136920 6.113709 5.181352 6.969710 8.884211 39 Te 5.136339 9.006894 8.874705 6.298203 5.186914 40 Cd 8.943885 9.963929 6.092346 9.309836 6.089541 41 Te 8.717918 8.356838 5.140032 7.964690 5.120251 16 17 18 19 20 16 C 0.000000 17 Te 11.387025 0.000000 18 O 1.243650 11.752640 0.000000 19 Te 13.014490 4.589363 13.694664 0.000000 20 O 1.389569 12.072970 2.300134 13.551494 0.000000 21 Cd 10.605939 5.477667 11.396686 2.945391 11.093899 22 H 2.668784 10.121221 2.562520 11.853288 4.034234 23 Cd 8.503255 2.943157 8.937348 5.476456 9.205611 24 H 2.746158 10.955693 3.988766 11.741278 2.406929 25 H 4.691656 9.735562 5.817777 9.743607 4.811576 26 Te 12.713134 8.566092 12.574073 9.890625 13.985967 27 Te 11.189258 5.339568 11.046333 8.584564 12.325743 28 H 4.643663 8.785925 4.942002 9.886152 5.800074 29 Te 14.505742 8.584585 15.101572 5.340457 15.271867 30 Te 14.435239 9.894551 14.700800 8.571649 15.501712 31 H 1.963387 12.766514 2.389964 14.426454 0.983747 32 Cd 8.318413 5.517934 8.248851 8.328674 9.474255 33 Cd 10.262024 8.674608 10.186190 9.683128 11.537289 34 Cd 11.862407 9.675742 12.155971 8.653411 12.919433 35 Cd 11.931918 8.325955 12.614989 5.519622 12.631587 36 Cd 10.567178 2.878185 10.636464 7.019787 11.476853 37 Cd 13.745410 7.020109 14.466974 2.879602 14.333152 38 Te 7.707974 4.575583 7.758516 8.195301 8.589275 39 Te 12.108573 8.193705 12.988516 4.573091 12.529158 40 Cd 13.519618 9.838573 13.550098 9.837957 14.733780 41 Te 11.804678 10.955994 11.810811 10.949500 13.026846 21 22 23 24 25 21 Cd 0.000000 22 H 9.588623 0.000000 23 Cd 4.647586 7.309740 0.000000 24 H 9.115278 4.314749 8.066148 0.000000 25 H 6.947814 4.991742 6.938305 2.502861 0.000000 26 Te 9.718355 10.151204 8.348977 13.306310 12.087169 27 Te 8.713607 9.051439 5.492956 11.864112 11.038327 28 H 7.569009 2.494254 6.042863 4.996256 4.333336 29 Te 5.494196 12.790293 8.714153 13.380598 11.054910 30 Te 8.362847 12.155442 9.730964 14.086642 12.119316 31 H 12.019750 4.594374 9.939848 3.352785 5.788882 32 Cd 7.471277 6.161004 4.052046 8.989902 8.268269 33 Cd 8.636273 7.671514 7.474042 10.814200 9.623881 34 Cd 7.457353 9.631582 8.637899 11.530933 9.641028 35 Cd 4.048561 10.397154 7.466670 10.658161 8.278164 36 Cd 7.306083 8.943546 3.443814 10.837470 10.013781 37 Cd 3.444769 12.411171 7.305532 12.334559 10.028423 38 Te 7.420146 6.349719 2.872208 8.208653 7.853522 39 Te 2.870681 11.130328 7.419927 10.322941 7.877780 40 Cd 9.466455 11.001885 9.468184 13.721355 12.141160 41 Te 9.756507 9.299953 9.765604 12.116095 10.692785 26 27 28 29 30 26 Te 0.000000 27 Te 4.516011 0.000000 28 H 8.478735 7.926227 0.000000 29 Te 8.532912 9.844324 10.339515 0.000000 30 Te 5.324945 8.535536 9.807132 4.520181 0.000000 31 H 14.634089 12.884120 6.585325 16.213114 16.349326 32 Cd 5.382323 2.948910 5.036632 9.601009 8.621233 33 Cd 2.949238 5.380621 5.863306 8.285674 5.507649 34 Cd 5.504836 8.293744 7.262674 5.345978 2.952205 35 Cd 8.606216 9.596445 7.948835 2.957424 5.402280 36 Cd 6.962286 2.864249 7.918388 9.804922 9.804340 37 Cd 9.798688 9.804272 10.131988 2.863502 6.967336 38 Te 8.122235 4.533758 5.874967 10.941841 10.948150 39 Te 10.935658 10.940282 8.923176 4.533124 8.137115 40 Cd 2.872360 6.963640 8.946830 6.960027 2.870082 41 Te 4.548927 8.109977 7.342213 8.090087 4.548064 31 32 33 34 35 31 H 0.000000 32 Cd 10.077760 0.000000 33 Cd 12.219381 4.487044 0.000000 34 Cd 13.767768 7.385292 4.058665 0.000000 35 Cd 13.591921 8.473348 7.365205 4.458247 0.000000 36 Cd 12.060681 3.482644 7.226070 9.395900 9.369725 37 Cd 15.274015 9.373104 9.392011 7.195503 3.485997 38 Te 9.120663 2.899819 7.317896 9.714178 9.679963 39 Te 13.502270 9.685808 9.704103 7.295535 2.901021 40 Cd 15.479826 7.208324 3.471829 3.474745 7.203618 41 Te 13.749676 7.287459 2.887694 2.896287 7.263849 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.931881 0.000000 38 Te 2.992023 9.945576 0.000000 39 Te 9.944676 2.988338 10.072275 0.000000 40 Cd 8.914064 8.910336 9.918035 9.915005 0.000000 41 Te 9.903458 9.886971 10.019474 10.003161 2.977651 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 0.841073 -0.069707 2.541866 2 6 0 5.566054 -0.852254 5.232662 3 52 0 -1.590746 -0.047520 -3.348975 4 6 0 6.370867 0.084475 5.921924 5 48 0 0.091359 2.279754 -2.993476 6 6 0 5.863254 1.370608 6.219925 7 48 0 -0.018227 -2.429658 -2.897934 8 6 0 4.563396 1.714985 5.831064 9 48 0 -3.701846 0.005142 -1.372496 10 6 0 3.751895 0.778853 5.135637 11 52 0 2.093262 2.486066 1.476317 12 6 0 4.267376 -0.509821 4.839880 13 52 0 2.129272 -2.605160 1.796667 14 16 0 2.068050 1.271357 4.695248 15 52 0 -1.938575 0.077262 3.493559 16 6 0 7.743376 -0.323314 6.316637 17 52 0 2.913273 2.515820 -3.596675 18 8 0 8.259459 -1.433116 6.096041 19 52 0 -0.701877 4.908494 -2.090670 20 8 0 8.433669 0.682164 6.982528 21 48 0 0.063172 4.363215 0.700870 22 1 0 5.971556 -1.835672 5.014395 23 48 0 3.724239 1.941589 -0.826339 24 1 0 6.488508 2.080601 6.750087 25 1 0 4.164685 2.699411 6.056378 26 52 0 -0.840084 -4.977595 -1.824962 27 52 0 2.798269 -2.819079 -3.405326 28 1 0 3.654308 -1.235100 4.313695 29 52 0 -4.957720 2.311891 -0.176006 30 52 0 -5.048345 -2.206778 -0.102129 31 1 0 9.336076 0.376192 7.227071 32 48 0 3.555050 -2.102932 -0.646615 33 48 0 -0.046022 -4.269441 0.925672 34 48 0 -3.245013 -2.141887 2.234385 35 48 0 -3.118005 2.313542 2.139551 36 48 0 3.911400 -0.182935 -3.530266 37 48 0 -3.125433 4.471555 -0.598166 38 52 0 5.660465 -0.161782 -1.102813 39 52 0 -2.275341 5.088835 2.199417 40 48 0 -3.260249 -4.434996 -0.376224 41 52 0 -2.419512 -4.910382 2.440437 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0100929 0.0095763 0.0080602 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3887.8685832784 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15818 LenP2D= 42086. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7598 S= 0.5049 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) = -1160.85506986 A.U. after 13 cycles Convg = 0.7404D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7599, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15818 LenP2D= 42086. 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 0.000144570 0.000127158 0.000085421 2 6 -0.000041592 0.000082591 -0.000023402 3 52 -0.000120846 -0.000047953 -0.000050644 4 6 0.000010438 -0.000073039 0.000054086 5 48 -0.000099123 0.000081510 0.000149039 6 6 -0.000015814 0.000078175 -0.000156154 7 48 0.000055911 -0.000005982 0.000129096 8 6 0.000062219 -0.000090112 0.000084557 9 48 0.000072318 0.000034470 0.000147157 10 6 -0.000027307 -0.000018924 -0.000034735 11 52 -0.000025299 -0.000044329 -0.000107318 12 6 -0.000080085 0.000012851 0.000098037 13 52 0.000019385 -0.000167823 0.000134844 14 16 0.000052330 -0.000069369 -0.000249097 15 52 0.000067042 0.000098432 0.000063714 16 6 0.000039354 -0.000074252 0.000069556 17 52 -0.000032362 -0.000093811 -0.000128579 18 8 -0.000024154 0.000028668 -0.000002051 19 52 -0.000003958 -0.000039355 -0.000182133 20 8 0.000037106 0.000061394 -0.000128146 21 48 0.000008630 0.000059488 0.000070136 22 1 0.000046353 -0.000015917 -0.000013671 23 48 0.000008367 0.000010238 0.000111182 24 1 -0.000032863 0.000034015 0.000018938 25 1 -0.000010636 0.000042262 -0.000010258 26 52 0.000023569 0.000006358 -0.000066102 27 52 -0.000027701 -0.000003056 -0.000033877 28 1 0.000028013 -0.000015729 0.000003997 29 52 -0.000012982 0.000039828 -0.000193157 30 52 0.000048001 -0.000059796 -0.000179427 31 1 0.000001541 -0.000031619 0.000026654 32 48 0.000070842 0.000064983 -0.000016431 33 48 -0.000126188 0.000035270 0.000077731 34 48 -0.000123933 0.000081541 0.000099987 35 48 -0.000013297 -0.000066356 0.000168134 36 48 0.000008191 0.000014270 0.000043431 37 48 0.000012220 -0.000011683 0.000070462 38 52 -0.000044019 -0.000019918 -0.000050537 39 52 -0.000007691 -0.000049531 -0.000043474 40 48 0.000006801 0.000006527 0.000014346 41 52 0.000046648 -0.000001472 -0.000051311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249097 RMS 0.000076263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000279988 RMS 0.000038911 Search for a local minimum. Step number 56 out of a maximum of 100 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 51 52 53 54 55 56 DE= -1.05D-05 DEPred=-5.33D-06 R= 1.98D+00 SS= 1.41D+00 RLast= 4.80D-02 DXNew= 5.0454D+00 1.4410D-01 Trust test= 1.98D+00 RLast= 4.80D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 1 0 1 0 -1 0 1 -1 1 -1 1 0 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00144 0.00244 0.00283 0.00431 0.00440 Eigenvalues --- 0.00741 0.00824 0.00979 0.01141 0.01325 Eigenvalues --- 0.01331 0.01400 0.01549 0.01607 0.01668 Eigenvalues --- 0.01784 0.01845 0.01881 0.01933 0.02286 Eigenvalues --- 0.02308 0.02453 0.02505 0.02624 0.02678 Eigenvalues --- 0.02803 0.02844 0.02880 0.02913 0.03109 Eigenvalues --- 0.03742 0.03974 0.04032 0.04250 0.04681 Eigenvalues --- 0.05056 0.05401 0.05526 0.05631 0.05845 Eigenvalues --- 0.06112 0.06205 0.06319 0.06367 0.06386 Eigenvalues --- 0.06512 0.06586 0.06632 0.06761 0.06805 Eigenvalues --- 0.06860 0.06972 0.07160 0.07224 0.07369 Eigenvalues --- 0.07481 0.07504 0.07611 0.07698 0.07729 Eigenvalues --- 0.07742 0.07865 0.08157 0.08196 0.08277 Eigenvalues --- 0.08298 0.08494 0.08518 0.08675 0.08880 Eigenvalues --- 0.09157 0.09428 0.09452 0.09918 0.10167 Eigenvalues --- 0.10709 0.11168 0.11430 0.11615 0.12784 Eigenvalues --- 0.12950 0.13776 0.14073 0.14410 0.14640 Eigenvalues --- 0.15162 0.15825 0.16047 0.16094 0.16296 Eigenvalues --- 0.16827 0.17560 0.21073 0.21990 0.22392 Eigenvalues --- 0.23343 0.24248 0.25103 0.25469 0.25793 Eigenvalues --- 0.25875 0.27701 0.27783 0.28680 0.29017 Eigenvalues --- 0.29086 0.33672 0.37003 0.37090 0.37207 Eigenvalues --- 0.37260 0.38246 0.42875 0.44512 0.55069 Eigenvalues --- 0.63264 0.84839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-2.40183459D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.26163 -1.10426 -0.37168 0.20979 0.00452 Iteration 1 RMS(Cart)= 0.01271894 RMS(Int)= 0.00005516 Iteration 2 RMS(Cart)= 0.00017167 RMS(Int)= 0.00002816 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002816 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 12.04339 0.00008 -0.00938 0.00061 -0.00876 12.03463 R2 5.74282 -0.00012 -0.00368 -0.00266 -0.00629 5.73653 R3 5.55570 -0.00003 0.00101 -0.00101 0.00003 5.55573 R4 5.32520 0.00028 0.00555 0.00331 0.00886 5.33405 R5 5.55906 0.00000 -0.00015 0.00099 0.00084 5.55990 R6 2.67265 0.00004 -0.00043 0.00043 0.00000 2.67265 R7 2.64433 0.00008 -0.00033 0.00039 0.00006 2.64439 R8 2.05206 -0.00004 0.00011 -0.00016 -0.00005 2.05200 R9 5.46783 -0.00003 0.00094 -0.00037 0.00055 5.46838 R10 5.46089 -0.00006 0.00056 -0.00039 0.00015 5.46105 R11 5.46585 -0.00009 0.00028 -0.00042 -0.00013 5.46572 R12 2.67289 -0.00010 0.00031 -0.00049 -0.00019 2.67270 R13 2.80666 0.00001 0.00001 0.00009 0.00010 2.80675 R14 5.47133 0.00001 0.00016 -0.00020 -0.00007 5.47126 R15 5.46211 0.00006 0.00122 0.00057 0.00175 5.46386 R16 2.64524 0.00009 -0.00004 0.00017 0.00013 2.64536 R17 2.04938 -0.00004 0.00009 -0.00017 -0.00008 2.04929 R18 5.45038 0.00001 0.00111 0.00038 0.00150 5.45188 R19 5.45792 0.00002 0.00089 0.00054 0.00141 5.45933 R20 2.68480 0.00005 -0.00017 0.00037 0.00020 2.68501 R21 2.05175 -0.00004 -0.00001 -0.00008 -0.00009 2.05166 R22 5.45404 -0.00002 0.00176 0.00013 0.00190 5.45594 R23 5.45063 -0.00001 0.00074 0.00043 0.00117 5.45181 R24 2.68173 0.00003 0.00012 0.00019 0.00031 2.68204 R25 3.41818 0.00000 -0.00043 -0.00060 -0.00102 3.41715 R26 5.42660 -0.00002 -0.00002 0.00022 0.00024 5.42684 R27 5.43071 -0.00002 -0.00008 0.00043 0.00039 5.43110 R28 2.05168 -0.00002 -0.00001 -0.00001 -0.00002 2.05166 R29 5.42937 0.00002 -0.00186 0.00004 -0.00183 5.42755 R30 5.43123 0.00002 -0.00007 0.00052 0.00044 5.43168 R31 5.41693 0.00005 -0.00022 0.00042 0.00019 5.41713 R32 5.41971 0.00002 -0.00019 -0.00012 -0.00032 5.41938 R33 2.35016 0.00003 -0.00001 -0.00003 -0.00004 2.35012 R34 2.62590 0.00009 -0.00029 0.00040 0.00011 2.62602 R35 5.56176 -0.00007 -0.00100 -0.00141 -0.00240 5.55936 R36 5.43898 0.00000 -0.00029 0.00044 0.00014 5.43912 R37 5.56598 -0.00007 -0.00264 -0.00137 -0.00399 5.56199 R38 5.44166 0.00001 0.00050 0.00024 0.00072 5.44238 R39 1.85901 -0.00004 0.00020 -0.00014 0.00006 1.85908 R40 5.42480 0.00004 0.00262 0.00080 0.00344 5.42824 R41 7.65726 0.00000 -0.00390 -0.00044 -0.00434 7.65292 R42 5.42769 0.00001 0.00183 0.00072 0.00256 5.43025 R43 5.57325 -0.00004 -0.00215 -0.00033 -0.00247 5.57078 R44 5.42797 0.00002 0.00016 0.00028 0.00045 5.42842 R45 5.57263 0.00002 -0.00007 0.00020 0.00012 5.57275 R46 5.41265 -0.00001 -0.00007 0.00021 0.00012 5.41277 R47 5.58872 -0.00012 -0.00165 -0.00151 -0.00316 5.58556 R48 5.41123 -0.00001 0.00080 0.00010 0.00088 5.41212 R49 5.57886 -0.00012 0.00016 -0.00143 -0.00128 5.57758 R50 5.42367 0.00003 -0.00037 0.00022 -0.00014 5.42353 R51 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2.93269 D129 1.80088 -0.00002 -0.00298 -0.00130 -0.00429 1.79659 D130 -0.22528 0.00000 -0.00312 -0.00108 -0.00421 -0.22948 D131 -0.96302 -0.00001 -0.00298 -0.00091 -0.00388 -0.96690 D132 -0.13281 -0.00005 -0.00214 -0.00140 -0.00355 -0.13636 D133 -2.15896 -0.00003 -0.00228 -0.00118 -0.00347 -2.16243 D134 -2.89670 -0.00004 -0.00213 -0.00101 -0.00315 -2.89985 D135 -1.78741 -0.00002 0.00172 -0.00024 0.00150 -1.78590 D136 0.24619 -0.00002 0.00162 -0.00045 0.00118 0.24737 D137 0.98171 0.00000 0.00218 -0.00062 0.00157 0.98328 D138 0.13596 0.00002 -0.00038 0.00085 0.00047 0.13643 D139 2.16955 0.00002 -0.00048 0.00064 0.00015 2.16970 D140 2.90507 0.00004 0.00008 0.00046 0.00054 2.90561 D141 1.78931 0.00001 -0.00172 -0.00075 -0.00246 1.78685 D142 -1.03025 0.00003 0.00064 0.00169 0.00235 -1.02790 D143 -0.11435 -0.00005 -0.00073 -0.00198 -0.00271 -0.11706 D144 -2.93391 -0.00003 0.00164 0.00047 0.00211 -2.93181 D145 -3.14125 -0.00001 0.00188 -0.00249 -0.00061 3.14133 D146 0.00055 0.00000 0.00123 -0.00170 -0.00048 0.00007 D147 -0.47163 -0.00005 -0.00409 -0.00234 -0.00647 -0.47809 D148 1.42218 -0.00004 0.00126 0.00000 0.00127 1.42345 D149 2.24310 -0.00004 0.00162 -0.00013 0.00149 2.24459 D150 -2.29693 -0.00002 -0.00507 -0.00263 -0.00773 -2.30465 D151 -0.40312 0.00000 0.00029 -0.00029 0.00001 -0.40311 D152 0.41780 -0.00001 0.00064 -0.00042 0.00023 0.41803 D153 0.18443 -0.00005 -0.00017 -0.00342 -0.00358 0.18085 D154 1.73296 0.00002 0.00011 -0.00218 -0.00207 1.73089 D155 0.47362 0.00006 0.00558 0.00298 0.00861 0.48223 D156 -2.24177 0.00005 -0.00111 -0.00005 -0.00118 -2.24295 D157 2.29695 0.00001 0.00572 0.00316 0.00893 2.30588 D158 -0.41844 0.00001 -0.00097 0.00012 -0.00086 -0.41931 D159 -0.18546 0.00007 -0.00182 0.00328 0.00147 -0.18399 D160 -1.73428 -0.00001 -0.00092 0.00254 0.00163 -1.73265 D161 -1.04001 -0.00006 -0.00952 -0.00417 -0.01369 -1.05370 D162 1.65930 -0.00007 0.00039 -0.00017 0.00022 1.65952 D163 -0.09228 0.00003 0.00695 0.00266 0.00963 -0.08264 D164 2.26832 0.00001 0.00432 0.00180 0.00616 2.27448 D165 -2.32012 0.00004 0.00068 0.00038 0.00103 -2.31909 D166 0.04048 0.00001 -0.00195 -0.00048 -0.00244 0.03804 D167 -0.58167 0.00002 0.00123 0.00078 0.00202 -0.57965 D168 1.43605 -0.00003 0.00073 0.00016 0.00088 1.43694 D169 2.25061 -0.00002 0.00106 0.00032 0.00138 2.25199 D170 -2.41068 0.00005 0.00097 0.00064 0.00162 -2.40906 D171 -0.39296 0.00001 0.00046 0.00002 0.00048 -0.39248 D172 0.42159 0.00002 0.00080 0.00018 0.00098 0.42257 D173 0.16999 -0.00002 0.00078 -0.00216 -0.00137 0.16862 D174 1.72214 0.00000 0.00018 -0.00174 -0.00156 1.72058 D175 0.59965 -0.00002 -0.00059 -0.00075 -0.00133 0.59832 D176 -1.47091 0.00001 0.00187 0.00066 0.00253 -1.46838 D177 -2.27696 -0.00001 0.00094 0.00039 0.00134 -2.27562 D178 2.43182 -0.00003 -0.00069 -0.00054 -0.00123 2.43059 D179 0.36126 0.00000 0.00177 0.00086 0.00263 0.36389 D180 -0.44479 -0.00002 0.00084 0.00059 0.00144 -0.44335 D181 -0.15841 0.00003 -0.00084 0.00292 0.00207 -0.15634 D182 -1.70654 0.00002 -0.00151 0.00204 0.00054 -1.70600 D183 -0.60657 0.00004 0.00078 0.00178 0.00255 -0.60402 D184 2.27807 0.00002 -0.00181 -0.00054 -0.00237 2.27570 D185 -2.43916 0.00004 0.00177 0.00173 0.00350 -2.43566 D186 0.44549 0.00001 -0.00082 -0.00058 -0.00142 0.44406 D187 0.15727 -0.00005 0.00366 -0.00250 0.00117 0.15844 D188 1.70628 -0.00002 0.00258 -0.00212 0.00046 1.70674 D189 0.57270 0.00000 0.00097 -0.00005 0.00093 0.57363 D190 -1.44958 0.00000 0.00091 0.00027 0.00118 -1.44839 D191 -2.26054 0.00000 0.00032 0.00015 0.00048 -2.26006 D192 2.40688 -0.00001 0.00013 -0.00021 -0.00009 2.40680 D193 0.38461 -0.00001 0.00007 0.00010 0.00017 0.38478 D194 -0.42636 -0.00001 -0.00051 -0.00002 -0.00053 -0.42689 D195 -0.17612 0.00003 0.00039 0.00284 0.00323 -0.17289 D196 -1.71553 -0.00001 -0.00046 0.00157 0.00112 -1.71441 D197 -0.01413 0.00002 0.00103 0.00097 0.00200 -0.01213 D198 2.34980 -0.00002 -0.00040 -0.00009 -0.00049 2.34931 D199 -2.35562 0.00003 0.00098 0.00093 0.00191 -2.35372 D200 0.00831 0.00000 -0.00045 -0.00013 -0.00058 0.00773 D201 1.21278 -0.00002 -0.00058 -0.00146 -0.00204 1.21073 D202 -1.67406 0.00000 0.00098 0.00032 0.00129 -1.67276 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.052975 0.001800 NO RMS Displacement 0.012643 0.001200 NO Predicted change in Energy=-1.004083D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -0.006014 -0.977331 1.693641 2 6 0 0.297457 0.881223 -3.477177 3 52 0 0.910677 0.837785 7.728723 4 6 0 1.189644 0.513230 -4.511027 5 48 0 3.469900 0.535779 6.412321 6 6 0 1.995346 -0.641103 -4.374291 7 48 0 -0.658017 2.796181 6.295130 8 6 0 1.908493 -1.418974 -3.213688 9 48 0 -0.506873 -1.681182 7.624097 10 6 0 1.015242 -1.052719 -2.171210 11 52 0 3.027368 -0.861392 1.710115 12 6 0 0.210079 0.107229 -2.314643 13 52 0 -1.449624 1.559864 1.344318 14 16 0 0.920889 -2.120556 -0.714948 15 52 0 -1.289987 -3.382596 2.799311 16 6 0 1.248918 1.366238 -5.725478 17 52 0 4.980883 2.569998 5.011806 18 8 0 0.572694 2.391185 -5.922515 19 52 0 5.132858 -1.827204 6.308378 20 8 0 2.162379 0.903896 -6.665103 21 48 0 4.075053 -2.657992 3.690414 22 1 0 -0.313793 1.770185 -3.600634 23 48 0 3.926829 1.784805 2.379862 24 1 0 2.675259 -0.913967 -5.173836 25 1 0 2.522458 -2.307103 -3.099645 26 52 0 -3.520323 2.943646 5.965377 27 52 0 0.281422 5.092124 4.814535 28 1 0 -0.478902 0.393782 -1.526022 29 52 0 0.603323 -4.346275 7.602961 30 52 0 -3.349553 -2.155503 7.492749 31 1 0 2.173313 1.492621 -7.453208 32 48 0 0.323045 3.628066 2.254998 33 48 0 -3.469718 1.512740 3.388509 34 48 0 -3.322685 -2.370927 4.549218 35 48 0 0.594750 -4.497511 4.651092 36 48 0 3.033296 4.543561 4.239587 37 48 0 3.322785 -4.020025 6.766058 38 52 0 2.973604 4.254392 1.261885 39 52 0 3.300290 -5.391834 4.111268 40 48 0 -4.472461 0.281809 6.475141 41 52 0 -5.445304 -0.555149 3.786934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.503060 0.000000 3 Te 6.368452 11.222750 0.000000 4 C 6.492248 1.414307 12.247230 0.000000 5 Cd 6.052885 10.391625 2.893743 11.158835 0.000000 6 C 6.398304 2.450534 12.241184 1.414333 10.950359 7 Cd 5.986502 10.003898 2.889862 11.198158 4.707744 8 C 5.286044 2.820598 11.217173 2.435826 9.945808 9 Cd 5.993043 11.421521 2.892333 12.448086 4.711479 10 C 3.998214 2.441495 10.079366 2.820879 9.067837 11 Te 3.035641 6.115318 6.602365 6.630945 4.925308 12 C 4.158042 1.399352 10.094244 2.438952 9.325770 13 Te 2.939966 5.172973 6.844929 6.507399 7.136884 14 S 2.822660 4.126652 8.946925 4.628097 8.021940 15 Te 2.942174 7.752059 6.852273 8.646795 7.145909 16 C 7.881021 2.489051 13.468823 1.485270 12.367238 17 Te 6.961530 9.841202 5.191222 10.454097 2.895265 18 O 8.347912 2.887112 13.743492 2.428916 12.805643 19 Te 6.958885 11.246055 5.190989 11.751004 2.891353 20 O 8.837961 3.693417 14.448300 2.395595 13.147781 21 Cd 4.844257 8.841416 6.208194 9.254506 4.239711 22 H 5.972682 1.085874 11.433418 2.160804 10.774941 23 Cd 4.854641 6.949366 6.213239 7.522861 4.246125 24 H 7.372617 3.428601 13.139956 2.164084 11.703514 25 H 5.580059 3.906224 11.390423 3.423839 9.972819 26 Te 6.780277 10.391864 5.213233 11.740773 7.406808 27 Te 6.830878 9.299701 5.194984 10.428675 5.786156 28 H 3.531262 2.155768 9.369012 3.421778 8.867383 29 Te 6.829431 12.255192 5.194686 13.065499 5.785269 30 Te 6.796838 11.952475 5.212007 13.107902 7.410484 31 H 9.721881 4.438633 15.248413 3.253189 13.958852 32 Cd 4.651138 6.356384 6.171924 7.498819 6.062035 33 Cd 4.590237 7.856720 6.203296 9.225581 7.632574 34 Cd 4.593118 9.386421 6.190835 10.524614 7.619665 35 Cd 4.636712 9.751303 6.167415 10.459725 6.058252 36 Cd 6.797021 8.969168 5.514740 9.808969 4.579707 37 Cd 6.787363 11.751540 5.508476 12.339909 4.571883 38 Te 6.036180 6.403026 7.599268 7.106710 6.371921 39 Te 6.021992 10.293334 7.589756 10.661547 6.360833 40 Cd 6.663132 11.052604 5.555065 12.361589 7.946669 41 Te 5.843457 9.370687 7.607658 10.678021 9.357545 6 7 8 9 10 6 C 0.000000 7 Cd 11.519193 0.000000 8 C 1.399867 10.713176 0.000000 9 Cd 12.300576 4.672877 11.106769 0.000000 10 C 2.446140 9.449484 1.420845 9.932765 0.000000 11 Te 6.175241 6.926923 5.080021 6.938162 4.376064 12 C 2.826540 9.061581 2.454014 10.123783 1.419274 13 Te 7.029549 5.163881 6.397331 7.129431 5.025942 14 S 4.090725 8.706804 2.776920 8.471789 1.808280 15 Te 8.352829 7.127231 7.088176 5.175581 5.953863 16 C 2.532248 12.254638 3.808088 13.805097 4.305668 17 Te 10.359702 5.787510 9.644181 7.417012 8.969175 18 O 3.689946 12.286151 4.862037 14.186624 5.111615 19 Te 11.196885 7.410135 10.061457 5.793013 9.458224 20 O 2.768166 13.397874 4.168027 14.764443 5.033820 21 Cd 8.569276 7.676881 7.341374 6.117357 6.804262 22 H 3.427095 9.954763 3.906280 11.744948 3.431964 23 Cd 7.431974 6.113348 6.754678 7.692384 6.102551 24 H 1.084439 12.506523 2.164519 13.209908 3.433755 25 H 2.162898 11.154405 1.085694 11.160971 2.169602 26 Te 12.254867 2.885009 11.522141 5.763790 10.136386 27 Te 10.965490 2.888955 10.463945 7.375142 9.332643 28 H 3.912228 8.183766 3.440052 9.382480 2.177406 29 Te 12.614301 7.369944 11.281509 2.887161 10.322383 30 Te 13.102977 5.761756 11.950621 2.884973 10.661129 31 H 3.750224 14.097251 5.149859 15.639103 5.976570 32 Cd 8.060389 4.239951 7.608731 7.596321 6.479213 33 Cd 9.734835 4.242798 9.006059 6.076166 7.589922 34 Cd 10.531037 6.070228 9.409258 4.226041 8.106752 35 Cd 9.914186 7.580912 8.547401 4.240759 7.654228 36 Cd 10.107274 4.572131 9.610844 7.920551 8.745811 37 Cd 11.716936 7.907542 10.409660 4.568664 9.695588 38 Te 7.529233 6.375626 7.304266 9.371366 6.617156 39 Te 9.812086 9.353130 8.448413 6.372079 7.969874 40 Cd 12.664694 4.572139 11.725300 4.571578 10.327402 41 Te 11.044286 6.359291 10.189859 6.354516 8.802596 11 12 13 14 15 11 Te 0.000000 12 C 5.007397 0.000000 13 Te 5.102915 4.272325 0.000000 14 S 3.450170 2.833250 4.837913 0.000000 15 Te 5.116870 6.370369 5.154648 4.339439 0.000000 16 C 7.963244 3.781280 7.569784 6.113162 10.083129 17 Te 5.147021 9.083097 7.471429 8.442781 8.924815 18 O 8.652266 4.285403 7.588657 6.898971 10.624328 19 Te 5.148777 10.115942 8.913091 8.194744 7.482361 20 O 8.602833 4.834527 8.810658 6.789180 10.948424 21 Cd 2.871759 7.658015 7.335975 5.444704 5.486599 22 H 6.803868 2.166480 5.078081 4.998949 8.274262 23 Cd 2.874013 6.218268 5.479889 5.819395 7.354803 24 H 6.893151 3.910874 8.100669 4.941190 9.240583 25 H 5.047654 3.433995 7.104906 2.878647 7.105568 26 Te 8.686646 9.514194 5.249460 9.486687 7.417527 27 Te 7.254103 8.699394 5.245549 9.110810 8.851629 28 H 4.933759 1.085694 3.246675 2.989842 5.798913 29 Te 7.262646 10.878750 8.846902 8.616396 5.252461 30 Te 8.705096 10.675950 7.430807 9.252253 5.270288 31 H 9.499330 5.672604 9.514549 7.747759 11.869133 32 Cd 5.269297 5.769807 2.872133 6.498050 7.214397 33 Cd 7.117979 6.931256 2.874320 7.022579 5.390983 34 Cd 7.117750 8.107667 5.406557 6.766243 2.866620 35 Cd 5.271464 8.359011 7.197639 5.877981 2.867815 36 Cd 5.967561 8.402948 6.114050 8.568555 9.142709 37 Cd 5.968818 10.449034 9.127229 8.083473 6.117112 38 Te 5.135665 6.134133 5.179982 6.982941 8.880623 39 Te 5.134678 9.004523 8.862494 6.297234 5.179663 40 Cd 8.958784 9.960772 6.090675 9.303599 6.088328 41 Te 8.728867 8.345739 5.138591 7.952726 5.122159 16 17 18 19 20 16 C 0.000000 17 Te 11.430917 0.000000 18 O 1.243630 11.790821 0.000000 19 Te 13.042114 4.586892 13.718040 0.000000 20 O 1.389629 12.127245 2.300122 13.586533 0.000000 21 Cd 10.622640 5.467950 11.409167 2.943279 11.116749 22 H 2.668370 10.141372 2.561762 11.865738 4.033962 23 Cd 8.546516 2.941885 8.974818 5.471230 9.257466 24 H 2.745559 11.009143 3.988148 11.777735 2.406564 25 H 4.691518 9.778835 5.817566 9.775244 4.811722 26 Te 12.724384 8.562676 12.584910 9.887173 13.999382 27 Te 11.220969 5.337132 11.075385 8.581673 12.363712 28 H 4.643970 8.791380 4.942126 9.889512 5.800581 29 Te 14.515401 8.585566 15.110684 5.342130 15.283082 30 Te 14.431567 9.893514 14.697813 8.570987 15.497939 31 H 1.963550 12.822627 2.390066 14.462413 0.983781 32 Cd 8.346322 5.514976 8.274292 8.326113 9.506443 33 Cd 10.264099 8.669807 10.188617 9.679110 11.539771 34 Cd 11.850541 9.673467 12.145322 8.653697 12.906254 35 Cd 11.936695 8.325741 12.619658 5.520105 12.636809 36 Cd 10.610462 2.878258 10.674999 7.019594 11.529004 37 Cd 13.760495 7.018197 14.479865 2.879982 14.352270 38 Te 7.754948 4.574742 7.800738 8.192392 8.644134 39 Te 12.109551 8.186949 12.988146 4.570797 12.532407 40 Cd 13.519071 9.835796 13.550090 9.835542 14.733436 41 Te 11.789415 10.953184 11.797058 10.948667 13.009640 21 22 23 24 25 21 Cd 0.000000 22 H 9.593233 0.000000 23 Cd 4.634432 7.331399 0.000000 24 H 9.141990 4.314402 8.118383 0.000000 25 H 6.974137 4.991953 6.981473 2.503287 0.000000 26 Te 9.707911 10.157136 8.346190 13.317225 12.093808 27 Te 8.701700 9.066678 5.491356 11.898368 11.063683 28 H 7.567235 2.495148 6.049904 4.996547 4.333501 29 Te 5.496474 12.797372 8.713013 13.391049 11.062869 30 Te 8.356735 12.152779 9.726941 14.081270 12.112074 31 H 12.042613 4.594024 9.992469 3.352484 5.789068 32 Cd 7.460061 6.176222 4.049748 9.019454 8.290709 33 Cd 8.626107 7.672956 7.469959 10.814962 9.622552 34 Cd 7.452950 9.624049 8.633172 11.516763 9.626779 35 Cd 4.052066 10.401945 7.465167 10.662998 8.281779 36 Cd 7.297206 8.964580 3.444955 10.886935 10.052706 37 Cd 3.446828 12.418516 7.300660 12.354269 10.045234 38 Te 7.408913 6.373567 2.873564 8.259507 7.891749 39 Te 2.872502 11.127872 7.409079 10.327396 7.881488 40 Cd 9.458178 11.001411 9.464585 13.719273 12.137047 41 Te 9.750306 9.290627 9.761768 12.098252 10.676121 26 27 28 29 30 26 Te 0.000000 27 Te 4.515934 0.000000 28 H 8.477801 7.928126 0.000000 29 Te 8.533995 9.846944 10.343002 0.000000 30 Te 5.325725 8.537266 9.801925 4.520714 0.000000 31 H 14.648596 12.924133 6.585835 16.224851 16.346024 32 Cd 5.385798 2.948971 5.039824 9.605695 8.623902 33 Cd 2.947932 5.377415 5.860858 8.287299 5.505928 34 Cd 5.503567 8.291991 7.255292 5.351718 2.951527 35 Cd 8.604184 9.596145 7.951995 2.955753 5.396068 36 Cd 6.963333 2.864315 7.924547 9.810516 9.808226 37 Cd 9.796016 9.802530 10.133761 2.863969 6.965962 38 Te 8.124775 4.535522 5.881882 10.945270 10.949554 39 Te 10.928801 10.932590 8.918222 4.534175 8.131954 40 Cd 2.872596 6.963918 8.943136 6.960942 2.870006 41 Te 4.548926 8.108209 7.334380 8.094478 4.548227 31 32 33 34 35 31 H 0.000000 32 Cd 10.111027 0.000000 33 Cd 12.222398 4.488262 0.000000 34 Cd 13.754679 7.385303 4.056073 0.000000 35 Cd 13.597338 8.475853 7.364586 4.458591 0.000000 36 Cd 12.114837 3.481693 7.224915 9.397048 9.373197 37 Cd 15.293727 9.372374 9.389218 7.196956 3.484717 38 Te 9.177183 2.898969 7.318168 9.713118 9.682018 39 Te 13.505661 9.678239 9.696830 7.292563 2.900201 40 Cd 15.480029 7.211375 3.471021 3.473928 7.200394 41 Te 13.732351 7.288344 2.887533 2.895451 7.264382 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.933189 0.000000 38 Te 2.992305 9.944035 0.000000 39 Te 9.939810 2.988357 10.063567 0.000000 40 Cd 8.916088 8.908213 9.919846 9.909277 0.000000 41 Te 9.903959 9.887362 10.019260 9.999206 2.978822 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 0.850129 -0.063422 2.527021 2 6 0 5.570261 -0.860818 5.241463 3 52 0 -1.605444 -0.045839 -3.348950 4 6 0 6.366381 0.070539 5.947883 5 48 0 0.073946 2.284403 -2.997711 6 6 0 5.852570 1.351497 6.256884 7 48 0 -0.020681 -2.421499 -2.906152 8 6 0 4.554507 1.696274 5.862185 9 48 0 -3.708092 -0.001032 -1.363389 10 6 0 3.751166 0.765078 5.150624 11 52 0 2.104837 2.496600 1.484377 12 6 0 4.273204 -0.518405 4.843238 13 52 0 2.140171 -2.597589 1.780571 14 16 0 2.069311 1.256623 4.703828 15 52 0 -1.925182 0.067806 3.494916 16 6 0 7.737290 -0.337214 6.348350 17 52 0 2.894931 2.529352 -3.601536 18 8 0 8.258756 -1.442566 6.118378 19 52 0 -0.719403 4.909333 -2.081054 20 8 0 8.419148 0.662320 7.031774 21 48 0 0.058725 4.353823 0.702616 22 1 0 5.981546 -1.839758 5.014212 23 48 0 3.712981 1.953748 -0.834920 24 1 0 6.471827 2.057164 6.799622 25 1 0 4.151030 2.676915 6.095168 26 52 0 -0.832771 -4.974121 -1.834748 27 52 0 2.796449 -2.803771 -3.419677 28 1 0 3.666366 -1.239062 4.303672 29 52 0 -4.966803 2.301163 -0.158713 30 52 0 -5.041932 -2.218369 -0.087711 31 1 0 9.320524 0.356206 7.280052 32 48 0 3.561810 -2.089515 -0.662778 33 48 0 -0.031201 -4.269245 0.913149 34 48 0 -3.228658 -2.155794 2.240299 35 48 0 -3.120797 2.300571 2.149693 36 48 0 3.904541 -0.165414 -3.544194 37 48 0 -3.137862 4.464055 -0.582027 38 52 0 5.659074 -0.141153 -1.120371 39 52 0 -2.275732 5.074191 2.213460 40 48 0 -3.249346 -4.441078 -0.376038 41 52 0 -2.395493 -4.921799 2.437007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0100826 0.0095682 0.0080680 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3886.7412794662 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15811 LenP2D= 42060. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7599 S= 0.5049 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) = -1160.85508438 A.U. after 14 cycles Convg = 0.6508D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7601 S= 0.5050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7601, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15811 LenP2D= 42060. 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 0.000109683 0.000083849 -0.000001413 2 6 -0.000057725 0.000071066 0.000076160 3 52 -0.000048450 0.000010365 -0.000081033 4 6 0.000051958 -0.000040524 -0.000007674 5 48 -0.000075758 0.000005381 0.000127352 6 6 0.000023964 -0.000020213 -0.000046299 7 48 0.000005688 0.000045036 0.000074546 8 6 0.000022438 0.000002660 -0.000065039 9 48 0.000019563 -0.000087997 0.000121662 10 6 -0.000005809 -0.000057332 0.000117861 11 52 -0.000025623 -0.000037486 -0.000021229 12 6 -0.000027709 0.000047139 -0.000008547 13 52 0.000000954 -0.000169158 0.000105361 14 16 0.000080669 -0.000043125 -0.000271863 15 52 0.000053356 0.000126821 0.000099160 16 6 0.000051752 -0.000009110 -0.000055209 17 52 -0.000006763 -0.000085411 -0.000031516 18 8 -0.000032853 0.000027472 0.000011272 19 52 -0.000054687 0.000090225 -0.000050989 20 8 -0.000010292 0.000045610 -0.000051841 21 48 -0.000053888 -0.000104844 -0.000070229 22 1 -0.000007119 -0.000032123 0.000003620 23 48 -0.000040576 -0.000002215 -0.000016851 24 1 -0.000008293 0.000006055 0.000011952 25 1 -0.000011905 0.000012840 -0.000004633 26 52 0.000063597 0.000019232 0.000007617 27 52 -0.000025054 -0.000022521 0.000029686 28 1 0.000000187 -0.000009511 -0.000008497 29 52 -0.000017529 0.000142595 -0.000092762 30 52 0.000084131 -0.000006816 -0.000084384 31 1 0.000001724 -0.000035922 0.000065155 32 48 0.000046757 0.000078103 0.000015136 33 48 -0.000100852 0.000022717 -0.000009407 34 48 -0.000051462 0.000020589 0.000034157 35 48 -0.000015277 -0.000050390 0.000053009 36 48 -0.000006684 -0.000009128 0.000000511 37 48 0.000037263 -0.000043336 -0.000014971 38 52 -0.000021955 -0.000013984 0.000029028 39 52 0.000043353 -0.000005907 0.000034333 40 48 -0.000018627 0.000004212 -0.000021996 41 52 0.000027853 0.000025086 -0.000001195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271863 RMS 0.000059335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000257940 RMS 0.000035673 Search for a local minimum. Step number 57 out of a maximum of 100 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 51 52 53 54 55 56 57 DE= -1.45D-05 DEPred=-1.00D-05 R= 1.45D+00 SS= 1.41D+00 RLast= 8.04D-02 DXNew= 5.0454D+00 2.4119D-01 Trust test= 1.45D+00 RLast= 8.04D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 1 0 1 0 -1 0 1 -1 1 -1 1 0 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00151 0.00223 0.00280 0.00412 0.00443 Eigenvalues --- 0.00737 0.00814 0.00974 0.01134 0.01296 Eigenvalues --- 0.01330 0.01400 0.01545 0.01568 0.01656 Eigenvalues --- 0.01791 0.01831 0.01861 0.01898 0.02285 Eigenvalues --- 0.02304 0.02432 0.02470 0.02519 0.02676 Eigenvalues --- 0.02791 0.02833 0.02882 0.02887 0.02932 Eigenvalues --- 0.03724 0.03963 0.04001 0.04272 0.04648 Eigenvalues --- 0.04968 0.05302 0.05537 0.05630 0.05841 Eigenvalues --- 0.06038 0.06133 0.06261 0.06339 0.06369 Eigenvalues --- 0.06499 0.06563 0.06622 0.06694 0.06794 Eigenvalues --- 0.06858 0.06949 0.07149 0.07171 0.07371 Eigenvalues --- 0.07487 0.07519 0.07589 0.07682 0.07735 Eigenvalues --- 0.07760 0.07861 0.08148 0.08206 0.08277 Eigenvalues --- 0.08296 0.08498 0.08584 0.08686 0.08931 Eigenvalues --- 0.09085 0.09337 0.09450 0.09911 0.10251 Eigenvalues --- 0.10732 0.11218 0.11452 0.11615 0.12858 Eigenvalues --- 0.12912 0.13793 0.14061 0.14424 0.14623 Eigenvalues --- 0.15148 0.15826 0.16046 0.16095 0.16305 Eigenvalues --- 0.17160 0.17568 0.21026 0.21964 0.22353 Eigenvalues --- 0.23431 0.24367 0.25132 0.25468 0.25758 Eigenvalues --- 0.25832 0.27703 0.27806 0.28688 0.28971 Eigenvalues --- 0.29108 0.33622 0.36989 0.37051 0.37210 Eigenvalues --- 0.37251 0.38101 0.43014 0.44544 0.55132 Eigenvalues --- 0.63321 0.84832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-1.72749782D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40761 -0.16769 -0.37170 -0.09401 0.22578 Iteration 1 RMS(Cart)= 0.00493730 RMS(Int)= 0.00002071 Iteration 2 RMS(Cart)= 0.00001863 RMS(Int)= 0.00001962 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001962 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 12.03463 0.00008 -0.00121 0.01222 0.01102 12.04565 R2 5.73653 -0.00015 -0.00238 -0.00194 -0.00434 5.73219 R3 5.55573 -0.00003 -0.00129 0.00012 -0.00119 5.55454 R4 5.33405 0.00026 0.00652 0.00095 0.00746 5.34152 R5 5.55990 -0.00001 -0.00064 0.00006 -0.00058 5.55932 R6 2.67265 0.00010 -0.00011 0.00012 0.00001 2.67266 R7 2.64439 -0.00001 -0.00004 -0.00015 -0.00020 2.64420 R8 2.05200 -0.00003 -0.00002 0.00001 -0.00001 2.05199 R9 5.46838 -0.00009 -0.00004 -0.00077 -0.00080 5.46758 R10 5.46105 -0.00006 -0.00032 -0.00010 -0.00041 5.46064 R11 5.46572 -0.00008 -0.00093 0.00010 -0.00083 5.46488 R12 2.67270 0.00000 -0.00002 0.00001 -0.00001 2.67269 R13 2.80675 0.00003 -0.00004 0.00011 0.00006 2.80682 R14 5.47126 -0.00004 0.00036 -0.00064 -0.00026 5.47100 R15 5.46386 -0.00004 0.00157 -0.00068 0.00092 5.46478 R16 2.64536 0.00000 0.00016 -0.00019 -0.00003 2.64533 R17 2.04929 -0.00001 -0.00004 0.00004 0.00000 2.04930 R18 5.45188 -0.00004 0.00066 -0.00015 0.00051 5.45238 R19 5.45933 -0.00005 0.00131 -0.00052 0.00080 5.46013 R20 2.68501 0.00008 -0.00007 0.00013 0.00006 2.68507 R21 2.05166 -0.00002 -0.00008 0.00003 -0.00005 2.05162 R22 5.45594 -0.00009 0.00067 -0.00067 0.00000 5.45594 R23 5.45181 -0.00006 0.00093 -0.00044 0.00049 5.45230 R24 2.68204 0.00004 0.00008 0.00005 0.00013 2.68217 R25 3.41715 -0.00005 -0.00002 -0.00033 -0.00035 3.41681 R26 5.42684 -0.00001 -0.00014 0.00021 0.00003 5.42687 R27 5.43110 -0.00001 -0.00004 0.00038 0.00032 5.43141 R28 2.05166 -0.00001 -0.00004 0.00004 0.00000 2.05166 R29 5.42755 0.00005 -0.00082 0.00016 -0.00066 5.42688 R30 5.43168 0.00001 0.00038 -0.00010 0.00028 5.43196 R31 5.41713 0.00003 0.00034 0.00007 0.00042 5.41754 R32 5.41938 0.00003 0.00006 -0.00016 -0.00010 5.41929 R33 2.35012 0.00004 0.00006 0.00000 0.00006 2.35018 R34 2.62602 -0.00001 0.00007 -0.00018 -0.00011 2.62591 R35 5.55936 -0.00003 -0.00183 -0.00005 -0.00188 5.55748 R36 5.43912 0.00001 -0.00009 0.00017 0.00008 5.43920 R37 5.56199 0.00003 -0.00282 0.00095 -0.00189 5.56011 R38 5.44238 -0.00002 0.00050 -0.00048 0.00003 5.44241 R39 1.85908 -0.00008 0.00003 -0.00004 -0.00001 1.85907 R40 5.42824 -0.00003 0.00127 0.00043 0.00168 5.42992 R41 7.65292 0.00000 -0.00062 -0.00165 -0.00227 7.65065 R42 5.43025 -0.00001 0.00059 0.00038 0.00097 5.43122 R43 5.57078 0.00001 -0.00146 0.00066 -0.00081 5.56998 R44 5.42842 0.00002 0.00046 -0.00004 0.00041 5.42883 R45 5.57275 0.00002 -0.00066 0.00087 0.00022 5.57297 R46 5.41277 0.00000 0.00021 -0.00010 0.00011 5.41288 R47 5.58556 -0.00006 -0.00281 0.00002 -0.00280 5.58276 R48 5.41212 0.00000 0.00048 -0.00007 0.00043 5.41255 R49 5.57758 -0.00007 -0.00257 0.00003 -0.00254 5.57504 R50 5.42353 0.00004 0.00040 0.00011 0.00051 5.42404 R51 5.47826 -0.00002 -0.00035 -0.00074 -0.00109 5.47716 R52 7.66487 -0.00003 -0.00235 -0.00114 -0.00348 7.66139 R53 5.45665 -0.00004 -0.00058 -0.00017 -0.00075 5.45590 R54 5.47161 0.00001 -0.00047 0.00010 -0.00037 5.47124 R55 5.48059 0.00004 -0.00044 0.00033 -0.00012 5.48046 A1 1.41024 0.00006 0.00277 0.00108 0.00384 1.41408 A2 1.50806 -0.00004 0.00019 -0.00106 -0.00087 1.50719 A3 2.63997 0.00004 0.00309 0.00176 0.00485 2.64482 A4 1.51045 -0.00005 -0.00032 -0.00086 -0.00119 1.50927 A5 2.04693 0.00006 0.00141 0.00034 0.00179 2.04872 A6 1.25767 -0.00002 0.00058 0.00075 0.00132 1.25899 A7 2.05473 -0.00001 0.00075 0.00056 0.00133 2.05605 A8 1.99258 0.00002 -0.00119 0.00030 -0.00078 1.99179 A9 2.13635 -0.00007 -0.00148 -0.00120 -0.00264 2.13371 A10 1.70406 0.00005 -0.00097 0.00036 -0.00064 1.70342 A11 2.09758 -0.00001 -0.00008 0.00001 -0.00007 2.09751 A12 2.07716 0.00001 -0.00026 0.00013 -0.00013 2.07703 A13 2.10844 -0.00001 0.00034 -0.00013 0.00020 2.10864 A14 1.23074 -0.00005 -0.00055 -0.00114 -0.00168 1.22906 A15 1.20778 0.00003 -0.00007 -0.00036 -0.00043 1.20735 A16 1.20997 0.00002 0.00046 -0.00059 -0.00013 1.20984 A17 1.90194 0.00000 -0.00068 -0.00090 -0.00158 1.90037 A18 1.90297 -0.00004 0.00000 -0.00093 -0.00092 1.90205 A19 1.88201 0.00005 0.00051 -0.00034 0.00018 1.88218 A20 2.09561 0.00001 0.00022 -0.00005 0.00017 2.09579 A21 2.06400 -0.00001 -0.00002 0.00002 0.00000 2.06400 A22 2.12357 -0.00001 -0.00020 0.00003 -0.00017 2.12340 A23 2.22468 0.00003 0.00091 0.00072 0.00162 2.22630 A24 2.22725 0.00006 0.00068 0.00071 0.00138 2.22863 A25 1.83036 -0.00009 -0.00146 -0.00140 -0.00285 1.82751 A26 2.09247 -0.00002 -0.00006 0.00000 -0.00006 2.09242 A27 2.08432 0.00001 -0.00007 0.00008 0.00001 2.08433 A28 2.10639 0.00001 0.00013 -0.00008 0.00005 2.10644 A29 2.25221 0.00000 -0.00018 0.00003 -0.00014 2.25207 A30 2.23482 0.00000 0.00054 0.00059 0.00113 2.23595 A31 1.79612 -0.00001 -0.00037 -0.00062 -0.00100 1.79513 A32 2.09910 0.00002 -0.00024 0.00011 -0.00012 2.09897 A33 2.10199 -0.00001 0.00005 -0.00002 0.00003 2.10202 A34 2.08210 -0.00001 0.00018 -0.00009 0.00009 2.08219 A35 2.23411 0.00001 0.00025 0.00030 0.00056 2.23466 A36 2.24946 -0.00004 -0.00008 0.00017 0.00008 2.24955 A37 1.79958 0.00002 -0.00020 -0.00047 -0.00066 1.79892 A38 2.08653 -0.00001 0.00029 -0.00016 0.00014 2.08667 A39 2.06174 0.00004 -0.00022 0.00018 -0.00005 2.06169 A40 2.13461 -0.00002 -0.00006 -0.00001 -0.00007 2.13454 A41 1.92240 -0.00001 -0.00235 -0.00123 -0.00352 1.91887 A42 1.92747 -0.00006 -0.00238 -0.00079 -0.00311 1.92436 A43 1.87669 0.00003 -0.00110 -0.00176 -0.00280 1.87389 A44 2.09507 0.00000 -0.00014 0.00008 -0.00006 2.09501 A45 2.09104 0.00000 0.00029 -0.00007 0.00022 2.09125 A46 2.09707 -0.00001 -0.00014 -0.00002 -0.00016 2.09691 A47 1.85533 0.00000 -0.00029 0.00018 -0.00011 1.85522 A48 1.81981 0.00009 0.00124 0.00148 0.00271 1.82252 A49 1.79269 -0.00003 0.00048 -0.00026 0.00021 1.79290 A50 2.05460 -0.00004 0.00141 0.00001 0.00142 2.05602 A51 1.82383 0.00004 0.00072 0.00062 0.00132 1.82515 A52 1.84801 0.00002 0.00074 0.00049 0.00124 1.84925 A53 1.78140 0.00003 0.00059 -0.00028 0.00032 1.78172 A54 2.19096 -0.00003 -0.00008 -0.00009 -0.00017 2.19079 A55 1.96929 0.00001 0.00023 -0.00010 0.00013 1.96942 A56 2.12293 0.00002 -0.00015 0.00019 0.00005 2.12298 A57 1.62908 0.00004 0.00132 0.00095 0.00227 1.63135 A58 1.83217 -0.00002 0.00053 0.00001 0.00054 1.83271 A59 1.26667 0.00003 0.00010 0.00013 0.00021 1.26688 A60 1.62678 0.00010 0.00102 0.00112 0.00216 1.62893 A61 1.82871 0.00002 0.00003 0.00015 0.00017 1.82888 A62 1.26668 -0.00001 0.00032 0.00016 0.00045 1.26714 A63 1.92824 0.00000 -0.00024 0.00005 -0.00019 1.92805 A64 2.17473 -0.00009 0.00123 0.00095 0.00213 2.17687 A65 2.21185 0.00009 0.00008 0.00037 0.00048 2.21234 A66 1.80828 -0.00001 0.00006 -0.00067 -0.00059 1.80769 A67 2.17288 -0.00001 0.00098 0.00137 0.00233 2.17521 A68 1.70459 0.00006 0.00130 0.00066 0.00198 1.70656 A69 2.21032 0.00005 -0.00037 -0.00006 -0.00041 2.20991 A70 1.79768 -0.00005 -0.00018 -0.00014 -0.00030 1.79737 A71 1.81063 -0.00004 0.00035 -0.00061 -0.00023 1.81040 A72 1.62890 0.00000 0.00073 0.00071 0.00144 1.63034 A73 1.83506 -0.00002 0.00007 0.00007 0.00014 1.83520 A74 1.27765 -0.00002 -0.00029 -0.00029 -0.00057 1.27707 A75 1.62568 0.00000 0.00062 0.00101 0.00164 1.62732 A76 1.83702 -0.00001 0.00035 0.00002 0.00037 1.83739 A77 1.28402 -0.00004 -0.00036 -0.00040 -0.00076 1.28326 A78 1.62425 0.00005 0.00093 0.00076 0.00168 1.62592 A79 1.83601 0.00006 0.00035 0.00020 0.00054 1.83655 A80 1.28361 -0.00004 0.00004 -0.00020 -0.00015 1.28346 A81 1.61925 0.00001 0.00128 0.00106 0.00234 1.62159 A82 1.83593 0.00002 0.00027 0.00010 0.00037 1.83631 A83 1.27859 0.00000 -0.00028 -0.00010 -0.00038 1.27821 A84 1.80416 -0.00005 -0.00090 -0.00040 -0.00128 1.80288 A85 2.24464 0.00000 -0.00035 -0.00040 -0.00076 2.24387 A86 2.22845 -0.00003 -0.00064 0.00044 -0.00019 2.22826 A87 1.78418 0.00005 0.00009 0.00026 0.00034 1.78452 A88 1.77519 0.00002 0.00070 -0.00014 0.00056 1.77575 A89 2.24693 0.00001 -0.00052 0.00025 -0.00028 2.24665 A90 1.76577 -0.00005 -0.00069 -0.00076 -0.00143 1.76434 A91 2.20274 -0.00003 -0.00048 -0.00027 -0.00075 2.20199 A92 1.78773 0.00001 0.00016 0.00010 0.00026 1.78799 A93 1.78775 0.00000 0.00076 -0.00015 0.00060 1.78835 A94 2.26660 -0.00002 -0.00118 -0.00043 -0.00161 2.26499 A95 1.76087 0.00001 0.00004 0.00040 0.00045 1.76132 A96 2.19006 0.00002 0.00033 0.00074 0.00107 2.19113 A97 1.78767 0.00000 0.00053 0.00001 0.00053 1.78820 A98 1.78249 0.00000 0.00085 -0.00024 0.00062 1.78311 A99 2.24833 -0.00004 0.00006 0.00041 0.00047 2.24880 A100 2.23038 0.00003 -0.00129 -0.00063 -0.00190 2.22848 A101 1.77109 0.00001 0.00066 -0.00002 0.00062 1.77171 A102 2.38555 0.00001 -0.00089 -0.00044 -0.00134 2.38421 A103 2.38906 -0.00010 -0.00030 -0.00061 -0.00090 2.38816 A104 1.55620 -0.00006 -0.00007 -0.00015 -0.00021 1.55599 A105 2.37484 -0.00001 -0.00014 -0.00023 -0.00037 2.37447 D1 -0.00250 0.00001 0.00032 -0.00014 0.00019 -0.00232 D2 2.09572 0.00002 -0.00013 -0.00029 -0.00041 2.09531 D3 -2.10063 0.00005 0.00026 -0.00010 0.00017 -2.10046 D4 -2.06873 -0.00005 -0.00069 -0.00055 -0.00123 -2.06995 D5 0.02950 -0.00004 -0.00114 -0.00070 -0.00183 0.02767 D6 2.11634 -0.00002 -0.00075 -0.00050 -0.00124 2.11509 D7 0.33295 -0.00003 0.00275 0.00085 0.00356 0.33651 D8 2.43118 -0.00002 0.00231 0.00070 0.00296 2.43413 D9 -1.76517 0.00000 0.00269 0.00089 0.00354 -1.76163 D10 2.07119 0.00000 0.00076 0.00044 0.00120 2.07239 D11 -2.11377 0.00001 0.00032 0.00029 0.00060 -2.11317 D12 -0.02693 0.00004 0.00070 0.00049 0.00118 -0.02575 D13 1.03563 0.00001 -0.00228 -0.00148 -0.00381 1.03182 D14 -1.03469 0.00002 0.00179 0.00195 0.00374 -1.03095 D15 2.45083 -0.00002 -0.00092 -0.00219 -0.00314 2.44769 D16 0.38051 -0.00001 0.00315 0.00124 0.00440 0.38491 D17 -1.93880 -0.00002 -0.00225 -0.00158 -0.00375 -1.94256 D18 2.27407 -0.00001 0.00182 0.00185 0.00379 2.27785 D19 -0.38041 0.00003 -0.00333 -0.00094 -0.00425 -0.38466 D20 -2.45073 0.00004 0.00074 0.00249 0.00329 -2.44744 D21 0.92440 0.00003 0.00124 0.00078 0.00202 0.92642 D22 -0.96260 0.00003 0.00033 0.00043 0.00076 -0.96184 D23 -0.43214 0.00000 -0.00175 0.00018 -0.00157 -0.43371 D24 -2.31914 0.00000 -0.00266 -0.00017 -0.00283 -2.32197 D25 -1.85391 0.00000 -0.00243 -0.00097 -0.00345 -1.85736 D26 2.54227 0.00000 -0.00334 -0.00132 -0.00471 2.53756 D27 2.38353 -0.00004 0.00117 -0.00078 0.00040 2.38393 D28 0.49653 -0.00005 0.00026 -0.00113 -0.00086 0.49567 D29 -2.00613 0.00001 -0.00100 -0.00233 -0.00328 -2.00941 D30 -1.65754 -0.00003 0.00163 -0.00132 0.00030 -1.65724 D31 0.30605 0.00002 0.00357 -0.00074 0.00287 0.30892 D32 2.58807 -0.00001 0.00060 -0.00179 -0.00127 2.58680 D33 0.95029 -0.00001 0.00040 -0.00010 0.00031 0.95060 D34 -0.92318 -0.00006 -0.00081 -0.00021 -0.00099 -0.92417 D35 2.30676 0.00003 0.00331 0.00056 0.00381 2.31057 D36 0.43329 -0.00002 0.00210 0.00046 0.00251 0.43580 D37 -0.50753 0.00007 0.00021 0.00156 0.00176 -0.50577 D38 -2.38100 0.00002 -0.00100 0.00146 0.00046 -2.38054 D39 -2.69009 0.00003 0.00337 0.00158 0.00496 -2.68513 D40 1.71963 -0.00002 0.00216 0.00148 0.00365 1.72328 D41 0.00228 0.00001 -0.00068 0.00036 -0.00031 0.00197 D42 -3.14035 0.00000 -0.00042 -0.00020 -0.00062 -3.14097 D43 -3.14047 0.00001 -0.00106 0.00033 -0.00073 -3.14121 D44 0.00008 0.00001 -0.00081 -0.00023 -0.00104 -0.00096 D45 -0.00281 0.00000 0.00012 -0.00038 -0.00026 -0.00307 D46 -3.13861 0.00000 -0.00009 -0.00024 -0.00033 -3.13894 D47 3.13996 -0.00001 0.00052 -0.00035 0.00017 3.14013 D48 0.00416 -0.00001 0.00031 -0.00021 0.00010 0.00427 D49 1.59734 -0.00001 -0.00183 -0.00041 -0.00225 1.59509 D50 -1.59671 0.00002 0.00173 0.00069 0.00242 -1.59429 D51 0.57333 -0.00002 -0.00183 0.00017 -0.00167 0.57166 D52 -2.62072 0.00000 0.00174 0.00128 0.00300 -2.61772 D53 2.62339 0.00001 -0.00161 -0.00126 -0.00287 2.62052 D54 -0.57066 0.00003 0.00196 -0.00016 0.00180 -0.56886 D55 1.55305 0.00001 0.00010 0.00009 0.00019 1.55324 D56 -1.57961 0.00004 0.00104 0.00081 0.00184 -1.57777 D57 2.59111 -0.00003 -0.00019 -0.00097 -0.00114 2.58997 D58 -0.54155 0.00000 0.00075 -0.00025 0.00051 -0.54104 D59 0.52782 -0.00001 -0.00010 0.00081 0.00072 0.52854 D60 -2.60484 0.00003 0.00084 0.00154 0.00237 -2.60246 D61 1.57446 -0.00004 -0.00133 -0.00035 -0.00167 1.57280 D62 -1.55678 0.00000 0.00126 0.00026 0.00153 -1.55525 D63 0.53570 -0.00002 -0.00093 0.00084 -0.00010 0.53560 D64 -2.59554 0.00002 0.00166 0.00144 0.00309 -2.59245 D65 2.59833 -0.00002 -0.00146 -0.00093 -0.00238 2.59595 D66 -0.53291 0.00003 0.00113 -0.00032 0.00081 -0.53210 D67 -0.00015 0.00000 0.00046 0.00018 0.00064 0.00049 D68 3.14078 0.00000 0.00020 0.00008 0.00028 3.14106 D69 -3.14067 0.00000 0.00020 0.00075 0.00095 -3.13971 D70 0.00026 0.00000 -0.00006 0.00066 0.00060 0.00086 D71 -0.00271 0.00000 -0.00084 -0.00055 -0.00139 -0.00410 D72 3.13924 0.00000 -0.00105 -0.00061 -0.00165 3.13758 D73 3.13783 0.00000 -0.00058 -0.00112 -0.00170 3.13613 D74 -0.00341 -0.00001 -0.00079 -0.00117 -0.00196 -0.00537 D75 -1.67515 -0.00001 0.00120 -0.00031 0.00090 -1.67425 D76 -0.40371 0.00003 0.00163 0.00007 0.00170 -0.40200 D77 1.50943 -0.00004 -0.00177 -0.00126 -0.00300 1.50644 D78 2.78087 0.00001 -0.00134 -0.00088 -0.00219 2.77868 D79 1.67478 -0.00002 -0.00177 0.00016 -0.00162 1.67316 D80 0.40385 -0.00003 -0.00236 -0.00029 -0.00264 0.40121 D81 -1.50989 0.00001 0.00122 0.00111 0.00229 -1.50760 D82 -2.78082 -0.00001 0.00062 0.00066 0.00127 -2.77955 D83 -0.00143 0.00000 0.00030 -0.00069 -0.00039 -0.00182 D84 3.14104 0.00000 0.00024 -0.00052 -0.00028 3.14076 D85 3.14084 0.00000 0.00056 -0.00059 -0.00003 3.14081 D86 0.00012 0.00000 0.00051 -0.00042 0.00008 0.00020 D87 -1.64670 0.00003 0.00016 -0.00048 -0.00034 -1.64704 D88 -0.36400 0.00001 0.00005 -0.00060 -0.00055 -0.36455 D89 1.48767 0.00000 -0.00060 -0.00106 -0.00166 1.48601 D90 2.77037 -0.00002 -0.00071 -0.00118 -0.00188 2.76850 D91 1.63781 -0.00003 0.00002 -0.00007 -0.00005 1.63776 D92 0.34940 0.00001 0.00024 0.00008 0.00031 0.34971 D93 -1.49667 -0.00001 0.00076 0.00051 0.00127 -1.49540 D94 -2.78507 0.00004 0.00098 0.00065 0.00162 -2.78345 D95 0.00089 0.00001 -0.00084 0.00067 -0.00018 0.00072 D96 3.11648 0.00000 -0.00026 0.00084 0.00058 3.11706 D97 -3.14156 0.00000 -0.00079 0.00050 -0.00029 3.14133 D98 -0.02598 0.00000 -0.00020 0.00067 0.00047 -0.02551 D99 -1.63338 0.00002 0.00022 -0.00089 -0.00068 -1.63406 D100 -0.34576 -0.00001 0.00052 -0.00091 -0.00040 -0.34615 D101 1.49994 -0.00002 -0.00185 -0.00138 -0.00323 1.49671 D102 2.78756 -0.00005 -0.00155 -0.00139 -0.00295 2.78462 D103 1.65420 -0.00002 -0.00168 -0.00007 -0.00175 1.65245 D104 0.37312 -0.00002 -0.00172 -0.00025 -0.00197 0.37114 D105 -1.47902 0.00002 0.00041 0.00042 0.00083 -1.47819 D106 -2.76010 0.00001 0.00037 0.00024 0.00060 -2.75950 D107 0.00124 -0.00001 0.00063 -0.00013 0.00050 0.00174 D108 3.13702 -0.00001 0.00085 -0.00027 0.00057 3.13759 D109 -3.11322 0.00000 0.00002 -0.00031 -0.00028 -3.11351 D110 0.02256 -0.00001 0.00024 -0.00045 -0.00021 0.02234 D111 2.73691 -0.00001 0.00400 -0.00251 0.00149 2.73841 D112 -0.43144 -0.00001 0.00461 -0.00234 0.00227 -0.42917 D113 -1.80477 0.00004 0.00047 0.00034 0.00093 -1.80384 D114 0.82415 0.00001 0.00433 0.00195 0.00638 0.83053 D115 0.29642 -0.00002 -0.00414 -0.00241 -0.00656 0.28986 D116 2.92534 -0.00005 -0.00028 -0.00080 -0.00111 2.92423 D117 1.79981 -0.00001 -0.00126 -0.00074 -0.00203 1.79778 D118 -0.14772 0.00001 -0.00253 -0.00166 -0.00419 -0.15191 D119 -0.82690 -0.00001 -0.00411 -0.00249 -0.00661 -0.83351 D120 -0.29816 0.00002 0.00342 0.00230 0.00574 -0.29243 D121 -2.24570 0.00004 0.00215 0.00138 0.00358 -2.24211 D122 -2.92487 0.00003 0.00057 0.00055 0.00116 -2.92371 D123 0.27641 -0.00002 -0.00070 -0.00133 -0.00202 0.27439 D124 -1.78181 -0.00004 0.00034 -0.00103 -0.00067 -1.78249 D125 1.02643 -0.00006 -0.00093 -0.00151 -0.00242 1.02401 D126 2.18267 0.00006 0.00075 0.00025 0.00100 2.18366 D127 0.12445 0.00004 0.00179 0.00055 0.00235 0.12679 D128 2.93269 0.00002 0.00052 0.00007 0.00060 2.93329 D129 1.79659 -0.00002 -0.00143 -0.00033 -0.00175 1.79484 D130 -0.22948 0.00000 -0.00065 0.00012 -0.00053 -0.23001 D131 -0.96690 0.00002 -0.00059 0.00042 -0.00018 -0.96708 D132 -0.13636 -0.00004 -0.00170 -0.00093 -0.00263 -0.13899 D133 -2.16243 -0.00002 -0.00093 -0.00048 -0.00141 -2.16384 D134 -2.89985 0.00000 -0.00087 -0.00019 -0.00106 -2.90091 D135 -1.78590 -0.00002 -0.00007 -0.00070 -0.00078 -1.78669 D136 0.24737 -0.00002 -0.00001 -0.00055 -0.00057 0.24679 D137 0.98328 -0.00002 0.00012 -0.00043 -0.00032 0.98296 D138 0.13643 0.00002 0.00118 -0.00008 0.00110 0.13753 D139 2.16970 0.00002 0.00125 0.00007 0.00131 2.17101 D140 2.90561 0.00002 0.00138 0.00019 0.00157 2.90718 D141 1.78685 0.00001 -0.00121 -0.00003 -0.00127 1.78558 D142 -1.02790 0.00002 0.00144 0.00111 0.00251 -1.02539 D143 -0.11706 -0.00005 -0.00247 -0.00075 -0.00323 -0.12029 D144 -2.93181 -0.00004 0.00018 0.00038 0.00055 -2.93126 D145 3.14133 0.00001 0.00041 0.00034 0.00076 -3.14110 D146 0.00007 0.00001 0.00022 0.00029 0.00051 0.00058 D147 -0.47809 -0.00007 -0.00222 -0.00173 -0.00392 -0.48202 D148 1.42345 -0.00004 -0.00014 -0.00032 -0.00046 1.42299 D149 2.24459 -0.00005 -0.00012 -0.00031 -0.00043 2.24416 D150 -2.30465 -0.00003 -0.00236 -0.00144 -0.00378 -2.30843 D151 -0.40311 0.00000 -0.00028 -0.00003 -0.00032 -0.40343 D152 0.41803 -0.00001 -0.00026 -0.00002 -0.00029 0.41775 D153 0.18085 -0.00002 -0.00112 -0.00103 -0.00214 0.17870 D154 1.73089 0.00004 0.00016 0.00003 0.00020 1.73109 D155 0.48223 0.00005 0.00328 0.00183 0.00507 0.48730 D156 -2.24295 0.00005 0.00018 0.00037 0.00056 -2.24239 D157 2.30588 0.00004 0.00298 0.00163 0.00457 2.31045 D158 -0.41931 0.00004 -0.00012 0.00017 0.00006 -0.41924 D159 -0.18399 0.00005 0.00234 0.00090 0.00324 -0.18075 D160 -1.73265 -0.00005 0.00116 -0.00031 0.00084 -1.73180 D161 -1.05370 0.00002 -0.00342 -0.00173 -0.00516 -1.05886 D162 1.65952 -0.00003 0.00004 -0.00005 0.00000 1.65951 D163 -0.08264 0.00001 0.00213 0.00194 0.00406 -0.07858 D164 2.27448 0.00001 0.00128 0.00140 0.00266 2.27714 D165 -2.31909 0.00001 0.00059 0.00023 0.00084 -2.31824 D166 0.03804 0.00001 -0.00026 -0.00030 -0.00055 0.03748 D167 -0.57965 0.00002 0.00079 0.00055 0.00133 -0.57833 D168 1.43694 -0.00003 -0.00036 -0.00028 -0.00064 1.43630 D169 2.25199 -0.00002 -0.00005 -0.00011 -0.00016 2.25182 D170 -2.40906 0.00004 0.00092 0.00068 0.00159 -2.40747 D171 -0.39248 -0.00001 -0.00022 -0.00014 -0.00037 -0.39285 D172 0.42257 0.00000 0.00008 0.00002 0.00011 0.42268 D173 0.16862 0.00000 -0.00086 -0.00043 -0.00129 0.16733 D174 1.72058 0.00000 -0.00017 0.00024 0.00006 1.72064 D175 0.59832 -0.00002 -0.00105 0.00011 -0.00094 0.59738 D176 -1.46838 0.00000 0.00040 0.00068 0.00108 -1.46730 D177 -2.27562 0.00000 0.00013 0.00039 0.00052 -2.27510 D178 2.43059 -0.00003 -0.00085 -0.00016 -0.00101 2.42958 D179 0.36389 -0.00001 0.00059 0.00042 0.00101 0.36490 D180 -0.44335 -0.00001 0.00032 0.00012 0.00045 -0.44291 D181 -0.15634 0.00000 0.00027 0.00092 0.00119 -0.15515 D182 -1.70600 0.00001 -0.00019 -0.00006 -0.00026 -1.70626 D183 -0.60402 0.00006 0.00211 0.00069 0.00281 -0.60121 D184 2.27570 0.00006 -0.00028 -0.00034 -0.00061 2.27509 D185 -2.43566 0.00000 0.00202 0.00070 0.00273 -2.43293 D186 0.44406 0.00000 -0.00038 -0.00033 -0.00069 0.44337 D187 0.15844 -0.00002 -0.00150 -0.00030 -0.00180 0.15664 D188 1.70674 0.00000 -0.00058 0.00040 -0.00020 1.70654 D189 0.57363 -0.00001 -0.00006 0.00059 0.00053 0.57416 D190 -1.44839 -0.00002 0.00010 0.00028 0.00038 -1.44802 D191 -2.26006 -0.00001 -0.00024 0.00019 -0.00005 -2.26011 D192 2.40680 0.00001 -0.00015 0.00038 0.00023 2.40703 D193 0.38478 0.00000 0.00000 0.00007 0.00008 0.38485 D194 -0.42689 0.00000 -0.00033 -0.00002 -0.00035 -0.42724 D195 -0.17289 0.00000 0.00158 0.00080 0.00238 -0.17051 D196 -1.71441 -0.00001 0.00036 -0.00029 0.00006 -1.71435 D197 -0.01213 0.00001 0.00043 0.00027 0.00069 -0.01144 D198 2.34931 0.00000 -0.00063 -0.00001 -0.00065 2.34866 D199 -2.35372 0.00001 0.00128 0.00032 0.00160 -2.35212 D200 0.00773 0.00000 0.00022 0.00004 0.00025 0.00798 D201 1.21073 -0.00007 -0.00169 -0.00104 -0.00273 1.20801 D202 -1.67276 -0.00005 0.00040 -0.00024 0.00015 -1.67261 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.022696 0.001800 NO RMS Displacement 0.004930 0.001200 NO Predicted change in Energy=-4.320775D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.002915 -0.974803 1.695652 2 6 0 0.300422 0.883276 -3.480650 3 52 0 0.906607 0.837716 7.739627 4 6 0 1.188073 0.511912 -4.517200 5 48 0 3.466138 0.537540 6.424331 6 6 0 1.990806 -0.644731 -4.382597 7 48 0 -0.659118 2.795992 6.303063 8 6 0 1.904975 -1.422113 -3.221612 9 48 0 -0.508572 -1.681851 7.629667 10 6 0 1.016040 -1.052633 -2.176541 11 52 0 3.034077 -0.860421 1.707434 12 6 0 0.214332 0.110079 -2.317615 13 52 0 -1.444273 1.559980 1.348918 14 16 0 0.923251 -2.119236 -0.719504 15 52 0 -1.283839 -3.378905 2.799794 16 6 0 1.245645 1.363762 -5.732586 17 52 0 4.977999 2.568815 5.020774 18 8 0 0.570525 2.389668 -5.928604 19 52 0 5.130263 -1.824854 6.312480 20 8 0 2.156062 0.899389 -6.674077 21 48 0 4.074276 -2.654037 3.694396 22 1 0 -0.307962 1.774413 -3.602504 23 48 0 3.927479 1.785238 2.388047 24 1 0 2.667386 -0.919882 -5.184186 25 1 0 2.516441 -2.312143 -3.109219 26 52 0 -3.521001 2.942550 5.966953 27 52 0 0.280482 5.091570 4.821181 28 1 0 -0.470854 0.399153 -1.526614 29 52 0 0.602360 -4.346601 7.604560 30 52 0 -3.350662 -2.158444 7.488395 31 1 0 2.166227 1.487953 -7.462308 32 48 0 0.325732 3.629646 2.260348 33 48 0 -3.468296 1.513746 3.389449 34 48 0 -3.321119 -2.369264 4.545900 35 48 0 0.595845 -4.497888 4.654173 36 48 0 3.032774 4.544113 4.246883 37 48 0 3.322413 -4.019768 6.769029 38 52 0 2.976636 4.256346 1.270084 39 52 0 3.302157 -5.389689 4.114398 40 48 0 -4.473632 0.279829 6.472396 41 52 0 -5.444011 -0.554423 3.782884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.507728 0.000000 3 Te 6.374286 11.236732 0.000000 4 C 6.497265 1.414310 12.264387 0.000000 5 Cd 6.053222 10.404323 2.893321 11.176195 0.000000 6 C 6.403575 2.450656 12.260565 1.414328 10.971055 7 Cd 5.990445 10.015001 2.889647 11.211924 4.704578 8 C 5.291257 2.820728 11.236206 2.435765 9.966026 9 Cd 5.997839 11.431250 2.891892 12.459437 4.709230 10 C 4.003293 2.441424 10.095334 2.820653 9.083316 11 Te 3.033342 6.117971 6.617942 6.636046 4.938632 12 C 4.162689 1.399248 10.107266 2.438815 9.336947 13 Te 2.939337 5.179442 6.847589 6.514525 7.135638 14 S 2.826610 4.126370 8.961068 4.627696 8.034868 15 Te 2.941865 7.753712 6.854188 8.647960 7.144095 16 C 7.886189 2.489082 13.486742 1.485303 12.385631 17 Te 6.954504 9.848603 5.192793 10.467442 2.895129 18 O 8.352911 2.886980 13.760162 2.428866 12.822245 19 Te 6.951790 11.250188 5.192812 11.759393 2.891838 20 O 8.843133 3.693459 14.467889 2.395675 13.168733 21 Cd 4.836402 8.845103 6.212114 9.261950 4.243648 22 H 5.977064 1.085866 11.445371 2.160717 10.784763 23 Cd 4.847622 6.957779 6.217948 7.537118 4.249844 24 H 7.377980 3.428693 13.161096 2.164087 11.726881 25 H 5.585076 3.906329 11.410987 3.423779 9.995558 26 Te 6.782894 10.397167 5.213101 11.747376 7.403606 27 Te 6.829850 9.307552 5.196599 10.440419 5.784261 28 H 3.534857 2.155805 9.378325 3.421748 8.873364 29 Te 6.829608 12.260696 5.194992 13.072310 5.783511 30 Te 6.797305 11.954180 5.211951 13.109738 7.407383 31 H 9.726938 4.438520 15.267884 3.253168 13.979692 32 Cd 4.650167 6.364137 6.176957 7.509931 6.063170 33 Cd 4.594685 7.861233 6.206516 9.230414 7.632159 34 Cd 4.595393 9.387230 6.193406 10.524912 7.618718 35 Cd 4.638592 9.758050 6.171326 10.467231 6.060328 36 Cd 6.793178 8.976761 5.518807 9.821951 4.580580 37 Cd 6.784543 11.757048 5.511200 12.347895 4.572584 38 Te 6.032333 6.411645 7.604409 7.121264 6.374589 39 Te 6.018850 10.297828 7.593518 10.667837 6.363547 40 Cd 6.665648 11.055264 5.555545 12.364465 7.944097 41 Te 5.848269 9.371468 7.610796 10.677687 9.357370 6 7 8 9 10 6 C 0.000000 7 Cd 11.534471 0.000000 8 C 1.399849 10.727834 0.000000 9 Cd 12.313285 4.672647 11.119483 0.000000 10 C 2.446066 9.461594 1.420878 9.943946 0.000000 11 Te 6.182508 6.937497 5.087815 6.949672 4.381173 12 C 2.826615 9.071556 2.454200 10.133213 1.419344 13 Te 7.036390 5.166019 6.403130 7.129713 5.030680 14 S 4.090488 8.716640 2.776744 8.482339 1.808095 15 Te 8.353786 7.126888 7.089068 5.177712 5.955240 16 C 2.532149 12.269322 3.807992 13.816759 4.305478 17 Te 10.376588 5.785583 9.659602 7.414644 8.978494 18 O 3.689839 12.300033 4.861917 14.197480 5.111350 19 Te 11.208637 7.407378 10.072914 5.792399 9.465021 20 O 2.768122 13.413743 4.167966 14.777015 5.033674 21 Cd 8.579975 7.675480 7.352188 6.118332 6.810668 22 H 3.427119 9.964296 3.906398 11.753623 3.431988 23 Cd 7.449635 6.114398 6.770960 7.692453 6.112729 24 H 1.084441 12.523188 2.164533 13.223544 3.433729 25 H 2.162879 11.169972 1.085669 11.174597 2.169668 26 Te 12.262210 2.885277 11.529146 5.764065 10.142126 27 Te 10.979066 2.889377 10.476333 7.374919 9.341326 28 H 3.912302 8.190490 3.440144 9.389861 2.177370 29 Te 12.622343 7.368980 11.289616 2.887160 10.329147 30 Te 13.105077 5.761585 11.952746 2.885234 10.663108 31 H 3.750165 14.113079 5.149781 15.651515 5.976357 32 Cd 8.072886 4.243637 7.620115 7.598530 6.487391 33 Cd 9.739893 4.245561 9.010961 6.078754 7.594459 34 Cd 10.531316 6.070728 9.409750 4.229962 8.107754 35 Cd 9.922497 7.582510 8.555828 4.243037 7.661919 36 Cd 10.123128 4.573169 9.625290 7.921300 8.755065 37 Cd 11.727012 7.907231 10.419685 4.569791 9.702910 38 Te 7.546205 6.378262 7.319063 9.373001 6.626343 39 Te 9.820040 9.353467 8.456407 6.373918 7.975732 40 Cd 12.667859 4.572774 11.728470 4.572655 10.330346 41 Te 11.043538 6.361744 10.189378 6.358254 8.803136 11 12 13 14 15 11 Te 0.000000 12 C 5.009376 0.000000 13 Te 5.103185 4.277458 0.000000 14 S 3.454016 2.833086 4.839439 0.000000 15 Te 5.116679 6.372236 5.150084 4.340906 0.000000 16 C 7.968650 3.781184 7.577721 6.112791 10.084279 17 Te 5.149439 9.087896 7.466315 8.448053 8.917328 18 O 8.656861 4.285165 7.596718 6.898504 10.625442 19 Te 5.150784 10.118739 8.906098 8.199659 7.476279 20 O 8.609156 4.834469 8.818574 6.788878 10.949473 21 Cd 2.871775 7.660534 7.328956 5.449539 5.480432 22 H 6.804926 2.166504 5.084659 4.998808 8.276378 23 Cd 2.874180 6.223895 5.475971 5.824704 7.348180 24 H 6.901624 3.910950 8.107830 4.941037 9.241369 25 H 5.057231 3.434167 7.110244 2.878577 7.106092 26 Te 8.693396 9.518911 5.248861 9.491141 7.415968 27 Te 7.259745 8.705287 5.244380 9.116363 8.847714 28 H 4.932559 1.085691 3.250192 2.989522 5.801075 29 Te 7.269305 10.884030 8.843612 8.622886 5.251663 30 Te 8.710296 10.677696 7.426586 9.254051 5.267282 31 H 9.505377 5.672416 9.522531 7.747401 11.870131 32 Cd 5.272718 5.775596 2.871784 6.502784 7.211207 33 Cd 7.123671 6.935604 2.874469 7.026218 5.390508 34 Cd 7.121939 8.108908 5.402055 6.767693 2.866840 35 Cd 5.278201 8.365688 7.196149 5.885710 2.867762 36 Cd 5.971415 8.408145 6.111236 8.574107 9.137912 37 Cd 5.973638 10.453846 9.123184 8.089878 6.114171 38 Te 5.135745 6.139498 5.178904 6.987339 8.876301 39 Te 5.136109 9.008491 8.858577 6.302513 5.177142 40 Cd 8.964972 9.963438 6.088171 9.306196 6.086799 41 Te 8.733790 8.347124 5.137391 7.953751 5.123591 16 17 18 19 20 16 C 0.000000 17 Te 11.446282 0.000000 18 O 1.243661 11.804525 0.000000 19 Te 13.051481 4.582141 13.725799 0.000000 20 O 1.389570 12.145775 2.300128 13.598457 0.000000 21 Cd 10.630703 5.463898 11.415663 2.942281 11.127067 22 H 2.668254 10.145609 2.561449 11.867431 4.033813 23 Cd 8.562392 2.940891 8.988947 5.466318 9.276030 24 H 2.745382 11.029558 3.987995 11.792288 2.406445 25 H 4.691402 9.796928 5.817435 9.789684 4.811655 26 Te 12.731563 8.559669 12.591686 9.883921 14.007112 27 Te 11.234327 5.335803 11.087934 8.577953 12.378737 28 H 4.644033 8.790093 4.942078 9.887878 5.800629 29 Te 14.522449 8.581675 15.117039 5.341402 15.290974 30 Te 14.433513 9.889526 14.699554 8.568555 15.499999 31 H 1.963373 12.841405 2.389895 14.474287 0.983778 32 Cd 8.358676 5.512614 8.285916 8.321951 9.519893 33 Cd 10.269141 8.666850 10.193401 9.676031 11.544929 34 Cd 11.850658 9.668789 12.145269 8.651187 12.906258 35 Cd 11.944285 8.323218 12.626727 5.518698 12.644925 36 Cd 10.625360 2.878300 10.688538 7.016402 11.546428 37 Cd 13.769013 7.014755 14.487361 2.880001 14.362297 38 Te 7.771793 4.573936 7.816327 8.188093 8.663267 39 Te 12.116164 8.183383 12.993926 4.569637 12.540225 40 Cd 13.522079 9.832598 13.552850 9.833110 14.736568 41 Te 11.788770 10.950127 11.796411 10.946603 13.008563 21 22 23 24 25 21 Cd 0.000000 22 H 9.594787 0.000000 23 Cd 4.629823 7.336606 0.000000 24 H 9.155099 4.314353 8.139055 0.000000 25 H 6.988055 4.992046 6.999963 2.503330 0.000000 26 Te 9.704357 10.161824 8.344327 13.325255 12.101215 27 Te 8.698100 9.072390 5.491135 11.913951 11.077261 28 H 7.565655 2.495434 6.049061 4.996623 4.333555 29 Te 5.496213 12.802101 8.710216 13.399953 11.071937 30 Te 8.352828 12.154564 9.723040 14.083509 12.114286 31 H 12.052750 4.593665 10.010988 3.352413 5.789022 32 Cd 7.456055 6.181949 4.048547 9.033418 8.302790 33 Cd 8.622865 7.677438 7.468200 10.820183 9.627418 34 Cd 7.449699 9.625262 8.628928 11.516834 9.627109 35 Cd 4.052213 10.408235 7.464099 10.671772 8.290743 36 Cd 7.294062 8.969093 3.444875 10.905678 10.069115 37 Cd 3.447301 12.422594 7.297753 12.365989 10.057104 38 Te 7.405099 6.378926 2.874077 8.279286 7.907915 39 Te 2.873389 11.131393 7.406139 10.336623 7.891089 40 Cd 9.454712 11.004099 9.461862 13.722585 12.140296 41 Te 9.747512 9.292277 9.759324 12.096969 10.675179 26 27 28 29 30 26 Te 0.000000 27 Te 4.514682 0.000000 28 H 8.480909 7.929551 0.000000 29 Te 8.533205 9.845297 10.346609 0.000000 30 Te 5.325782 8.535921 9.803315 4.519724 0.000000 31 H 14.656243 12.939327 6.585753 16.232628 16.347960 32 Cd 5.385942 2.949090 5.041004 9.605085 8.622664 33 Cd 2.947505 5.376246 5.864695 8.287404 5.504559 34 Cd 5.502246 8.289231 7.256967 5.353406 2.950185 35 Cd 8.604181 9.596095 7.957449 2.954270 5.392655 36 Cd 6.962443 2.864374 7.923975 9.809470 9.807137 37 Cd 9.795382 9.801221 10.135750 2.864196 6.965051 38 Te 8.124403 4.536203 5.880871 10.944106 10.947677 39 Te 10.927656 10.931004 8.920053 4.534111 8.129256 40 Cd 2.872814 6.962827 8.945425 6.960700 2.870278 41 Te 4.549390 8.107102 7.337054 8.095951 4.548165 31 32 33 34 35 31 H 0.000000 32 Cd 10.124441 0.000000 33 Cd 12.227393 4.488491 0.000000 34 Cd 13.754496 7.383102 4.054232 0.000000 35 Cd 13.605349 8.477038 7.365902 4.459302 0.000000 36 Cd 12.132443 3.480036 7.223727 9.394474 9.373489 37 Cd 15.303683 9.371331 9.389092 7.197429 3.483588 38 Te 9.196490 2.898391 7.317835 9.710376 9.682811 39 Te 13.513417 9.677036 9.696494 7.292253 2.900136 40 Cd 15.482999 7.210861 3.469555 3.472371 7.199453 41 Te 13.731036 7.287968 2.887137 2.895256 7.265667 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.932254 0.000000 38 Te 2.991203 9.942435 0.000000 39 Te 9.938338 2.987333 10.061912 0.000000 40 Cd 8.915333 8.908021 9.918832 9.907900 0.000000 41 Te 9.902840 9.888167 10.018231 9.999258 2.978437 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 0.858843 -0.057284 2.522764 2 6 0 5.584221 -0.857279 5.236780 3 52 0 -1.617499 -0.049684 -3.350838 4 6 0 6.378565 0.072153 5.947728 5 48 0 0.061437 2.280931 -3.003392 6 6 0 5.863123 1.351263 6.261608 7 48 0 -0.027546 -2.421867 -2.909408 8 6 0 4.564753 1.695935 5.867888 9 48 0 -3.713359 -0.004448 -1.358762 10 6 0 3.763073 0.766542 5.152044 11 52 0 2.111690 2.502538 1.484084 12 6 0 4.287078 -0.514891 4.839179 13 52 0 2.144827 -2.592266 1.774555 14 16 0 2.081177 1.257849 4.705892 15 52 0 -1.914545 0.068918 3.495884 16 6 0 7.749497 -0.335712 6.348120 17 52 0 2.881892 2.530003 -3.607355 18 8 0 8.271731 -1.440184 6.115508 19 52 0 -0.726276 4.905672 -2.079828 20 8 0 8.430396 0.662460 7.034367 21 48 0 0.057881 4.350803 0.701221 22 1 0 5.997279 -1.834487 5.005367 23 48 0 3.707078 1.956530 -0.843474 24 1 0 6.481253 2.055436 6.807564 25 1 0 4.159860 2.675026 6.104780 26 52 0 -0.832726 -4.974576 -1.832290 27 52 0 2.789795 -2.801915 -3.425789 28 1 0 3.681488 -1.233758 4.295840 29 52 0 -4.968753 2.297038 -0.149285 30 52 0 -5.038673 -2.221504 -0.073157 31 1 0 9.331990 0.356286 7.281762 32 48 0 3.562155 -2.085753 -0.671210 33 48 0 -0.025219 -4.269054 0.913245 34 48 0 -3.218907 -2.158266 2.248059 35 48 0 -3.119760 2.298959 2.154828 36 48 0 3.896458 -0.163000 -3.552513 37 48 0 -3.142093 4.461450 -0.576201 38 52 0 5.656021 -0.135762 -1.133734 39 52 0 -2.274509 5.072506 2.216301 40 48 0 -3.245528 -4.443495 -0.366206 41 52 0 -2.383913 -4.923556 2.444176 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0100778 0.0095644 0.0080712 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3885.9725642563 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15808 LenP2D= 42045. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7601 S= 0.5050 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) = -1160.85509334 A.U. after 13 cycles Convg = 0.5066D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7602 S= 0.5051 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7602, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15808 LenP2D= 42045. 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 0.000128027 0.000027103 -0.000043282 2 6 -0.000040508 0.000122537 0.000044548 3 52 -0.000005491 0.000049917 -0.000046663 4 6 0.000069308 -0.000060880 -0.000069103 5 48 -0.000030634 -0.000054855 0.000058194 6 6 -0.000001947 -0.000050667 -0.000064219 7 48 -0.000025109 0.000078768 -0.000009016 8 6 0.000027140 0.000046670 -0.000087715 9 48 -0.000030874 -0.000147932 0.000049751 10 6 0.000012619 -0.000081124 0.000216694 11 52 0.000004037 -0.000027315 -0.000017653 12 6 -0.000027824 0.000009559 0.000035345 13 52 -0.000022148 -0.000110037 0.000041837 14 16 0.000029437 -0.000003402 -0.000212029 15 52 0.000007990 0.000085973 0.000086269 16 6 0.000037988 0.000067070 -0.000003558 17 52 0.000013357 -0.000025444 0.000030686 18 8 -0.000005895 -0.000002666 0.000006996 19 52 -0.000067345 0.000120206 0.000050738 20 8 -0.000015968 0.000053901 -0.000049106 21 48 -0.000081961 -0.000149354 -0.000126439 22 1 -0.000035761 -0.000047955 0.000003717 23 48 -0.000061233 -0.000053853 -0.000071651 24 1 -0.000009449 0.000007863 0.000014886 25 1 -0.000004484 0.000002988 0.000009948 26 52 0.000048532 0.000002850 0.000045868 27 52 -0.000013767 -0.000035694 0.000052592 28 1 -0.000013639 -0.000008069 -0.000006557 29 52 -0.000007994 0.000133044 0.000018548 30 52 0.000064349 0.000041598 0.000018308 31 1 0.000005238 -0.000051137 0.000040281 32 48 -0.000004858 0.000062409 0.000039628 33 48 -0.000034846 0.000028694 -0.000049771 34 48 0.000022888 -0.000029267 -0.000058055 35 48 -0.000022763 -0.000010526 -0.000034679 36 48 0.000009841 0.000011248 0.000062014 37 48 0.000061553 -0.000031388 0.000005703 38 52 0.000002584 -0.000006420 -0.000015323 39 52 0.000052933 0.000005122 0.000006577 40 48 -0.000021488 0.000018100 0.000035722 41 52 -0.000011837 0.000012365 -0.000010028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216694 RMS 0.000057660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000188949 RMS 0.000033217 Search for a local minimum. Step number 58 out of a maximum of 100 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 51 52 53 54 55 56 57 58 DE= -8.96D-06 DEPred=-4.32D-06 R= 2.07D+00 SS= 1.41D+00 RLast= 3.65D-02 DXNew= 5.0454D+00 1.0942D-01 Trust test= 2.07D+00 RLast= 3.65D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 -1 1 0 1 0 -1 0 1 -1 1 -1 1 0 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00148 0.00207 0.00279 0.00404 0.00446 Eigenvalues --- 0.00701 0.00818 0.00971 0.01103 0.01230 Eigenvalues --- 0.01331 0.01402 0.01443 0.01557 0.01648 Eigenvalues --- 0.01761 0.01817 0.01853 0.01913 0.02133 Eigenvalues --- 0.02288 0.02326 0.02468 0.02516 0.02682 Eigenvalues --- 0.02771 0.02807 0.02872 0.02885 0.02919 Eigenvalues --- 0.03720 0.03897 0.03989 0.04302 0.04620 Eigenvalues --- 0.04810 0.05301 0.05519 0.05620 0.05813 Eigenvalues --- 0.05857 0.06149 0.06241 0.06331 0.06368 Eigenvalues --- 0.06487 0.06540 0.06610 0.06681 0.06800 Eigenvalues --- 0.06854 0.06980 0.07125 0.07164 0.07374 Eigenvalues --- 0.07485 0.07521 0.07568 0.07669 0.07728 Eigenvalues --- 0.07801 0.07839 0.08147 0.08221 0.08251 Eigenvalues --- 0.08310 0.08420 0.08507 0.08681 0.08854 Eigenvalues --- 0.09001 0.09261 0.09453 0.09928 0.10461 Eigenvalues --- 0.10887 0.11229 0.11442 0.11601 0.12784 Eigenvalues --- 0.12990 0.13773 0.14092 0.14449 0.14606 Eigenvalues --- 0.15141 0.15844 0.16046 0.16096 0.16300 Eigenvalues --- 0.16937 0.17652 0.21046 0.21974 0.22481 Eigenvalues --- 0.23477 0.24941 0.25353 0.25464 0.25830 Eigenvalues --- 0.25919 0.27706 0.27876 0.28714 0.28947 Eigenvalues --- 0.29167 0.33607 0.36960 0.37090 0.37217 Eigenvalues --- 0.37249 0.38059 0.43068 0.44563 0.55071 Eigenvalues --- 0.63298 0.84740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-1.37896923D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72403 -0.51319 -0.70224 0.45931 0.03208 Iteration 1 RMS(Cart)= 0.00404454 RMS(Int)= 0.00001502 Iteration 2 RMS(Cart)= 0.00001331 RMS(Int)= 0.00001417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001417 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 12.04565 0.00005 0.01385 -0.00400 0.00986 12.05552 R2 5.73219 -0.00010 -0.00308 -0.00157 -0.00466 5.72752 R3 5.55454 0.00002 -0.00143 0.00042 -0.00102 5.55352 R4 5.34152 0.00013 0.00550 0.00204 0.00754 5.34905 R5 5.55932 0.00001 -0.00054 -0.00007 -0.00061 5.55871 R6 2.67266 0.00013 0.00019 -0.00017 0.00002 2.67267 R7 2.64420 0.00005 0.00000 -0.00007 -0.00006 2.64413 R8 2.05199 -0.00002 -0.00007 0.00000 -0.00006 2.05193 R9 5.46758 -0.00006 -0.00068 -0.00076 -0.00143 5.46616 R10 5.46064 -0.00002 -0.00035 0.00014 -0.00020 5.46044 R11 5.46488 -0.00002 -0.00069 0.00034 -0.00036 5.46453 R12 2.67269 0.00002 -0.00018 0.00016 -0.00002 2.67267 R13 2.80682 0.00004 0.00004 0.00004 0.00009 2.80690 R14 5.47100 -0.00003 -0.00017 -0.00046 -0.00061 5.47039 R15 5.46478 -0.00007 0.00072 -0.00083 -0.00010 5.46468 R16 2.64533 0.00002 0.00006 0.00002 0.00008 2.64541 R17 2.04930 -0.00002 -0.00005 0.00000 -0.00005 2.04924 R18 5.45238 -0.00005 0.00031 -0.00038 -0.00007 5.45232 R19 5.46013 -0.00007 0.00068 -0.00082 -0.00013 5.46000 R20 2.68507 0.00009 0.00014 -0.00001 0.00013 2.68520 R21 2.05162 0.00000 -0.00006 0.00003 -0.00003 2.05158 R22 5.45594 -0.00009 -0.00025 -0.00057 -0.00082 5.45512 R23 5.45230 -0.00007 0.00042 -0.00069 -0.00026 5.45204 R24 2.68217 0.00004 0.00009 0.00024 0.00033 2.68251 R25 3.41681 -0.00009 -0.00024 -0.00043 -0.00067 3.41614 R26 5.42687 0.00000 0.00000 0.00034 0.00033 5.42720 R27 5.43141 -0.00001 0.00027 0.00020 0.00045 5.43187 R28 2.05166 0.00000 -0.00001 0.00002 0.00001 2.05167 R29 5.42688 0.00005 -0.00022 0.00003 -0.00019 5.42670 R30 5.43196 0.00001 0.00028 -0.00005 0.00023 5.43219 R31 5.41754 0.00000 0.00044 -0.00027 0.00017 5.41771 R32 5.41929 0.00002 -0.00004 -0.00016 -0.00021 5.41908 R33 2.35018 0.00000 0.00004 -0.00004 0.00001 2.35019 R34 2.62591 0.00000 0.00006 -0.00006 -0.00001 2.62590 R35 5.55748 0.00006 -0.00161 0.00055 -0.00107 5.55641 R36 5.43920 -0.00001 0.00009 -0.00009 0.00000 5.43920 R37 5.56011 0.00011 -0.00141 0.00123 -0.00019 5.55992 R38 5.44241 -0.00004 -0.00007 -0.00056 -0.00062 5.44179 R39 1.85907 -0.00006 -0.00007 -0.00001 -0.00008 1.85899 R40 5.42992 -0.00005 0.00088 -0.00004 0.00083 5.43075 R41 7.65065 0.00003 -0.00129 -0.00080 -0.00209 7.64855 R42 5.43122 0.00000 0.00047 0.00028 0.00075 5.43196 R43 5.56998 0.00006 -0.00045 0.00042 -0.00003 5.56995 R44 5.42883 0.00000 0.00029 0.00007 0.00036 5.42919 R45 5.57297 0.00004 0.00007 0.00041 0.00048 5.57346 R46 5.41288 -0.00001 0.00007 0.00014 0.00021 5.41310 R47 5.58276 0.00004 -0.00233 0.00043 -0.00191 5.58085 R48 5.41255 0.00000 0.00013 0.00030 0.00044 5.41299 R49 5.57504 0.00004 -0.00255 0.00079 -0.00176 5.57328 R50 5.42404 0.00001 0.00049 0.00014 0.00063 5.42467 R51 5.47716 0.00000 -0.00076 -0.00038 -0.00113 5.47603 R52 7.66139 0.00000 -0.00252 -0.00121 -0.00372 7.65767 R53 5.45590 -0.00001 -0.00084 0.00002 -0.00082 5.45508 R54 5.47124 0.00002 -0.00014 0.00001 -0.00013 5.47111 R55 5.48046 0.00005 0.00007 0.00002 0.00008 5.48055 A1 1.41408 0.00005 0.00182 0.00190 0.00371 1.41779 A2 1.50719 -0.00004 -0.00101 -0.00030 -0.00130 1.50589 A3 2.64482 0.00004 0.00231 0.00238 0.00468 2.64950 A4 1.50927 -0.00004 -0.00146 -0.00022 -0.00168 1.50759 A5 2.04872 0.00005 0.00130 0.00076 0.00209 2.05082 A6 1.25899 -0.00001 0.00057 0.00043 0.00101 1.26000 A7 2.05605 -0.00001 0.00022 0.00076 0.00099 2.05705 A8 1.99179 0.00001 0.00016 -0.00099 -0.00076 1.99104 A9 2.13371 -0.00005 -0.00185 -0.00112 -0.00295 2.13076 A10 1.70342 0.00005 0.00060 -0.00005 0.00053 1.70395 A11 2.09751 0.00000 -0.00006 -0.00001 -0.00007 2.09744 A12 2.07703 0.00003 -0.00010 0.00006 -0.00004 2.07698 A13 2.10864 -0.00002 0.00016 -0.00004 0.00011 2.10876 A14 1.22906 -0.00004 -0.00177 0.00000 -0.00176 1.22730 A15 1.20735 0.00003 -0.00068 0.00075 0.00007 1.20742 A16 1.20984 0.00002 -0.00038 0.00072 0.00034 1.21018 A17 1.90037 0.00001 -0.00142 0.00039 -0.00103 1.89934 A18 1.90205 -0.00004 -0.00125 0.00022 -0.00102 1.90103 A19 1.88218 0.00004 -0.00025 0.00089 0.00064 1.88282 A20 2.09579 -0.00001 0.00018 0.00000 0.00018 2.09597 A21 2.06400 -0.00001 -0.00003 -0.00010 -0.00013 2.06387 A22 2.12340 0.00002 -0.00015 0.00011 -0.00005 2.12335 A23 2.22630 0.00001 0.00126 0.00016 0.00143 2.22773 A24 2.22863 0.00004 0.00130 0.00042 0.00171 2.23034 A25 1.82751 -0.00005 -0.00249 -0.00055 -0.00302 1.82449 A26 2.09242 -0.00001 -0.00009 0.00003 -0.00006 2.09235 A27 2.08433 0.00001 -0.00003 0.00000 -0.00003 2.08430 A28 2.10644 0.00000 0.00012 -0.00003 0.00009 2.10653 A29 2.25207 -0.00001 0.00023 -0.00042 -0.00019 2.25188 A30 2.23595 -0.00001 0.00072 -0.00004 0.00068 2.23664 A31 1.79513 0.00002 -0.00096 0.00046 -0.00051 1.79461 A32 2.09897 0.00004 -0.00002 0.00001 -0.00002 2.09896 A33 2.10202 -0.00001 0.00000 0.00009 0.00009 2.10210 A34 2.08219 -0.00003 0.00002 -0.00009 -0.00007 2.08212 A35 2.23466 0.00000 0.00053 -0.00019 0.00034 2.23501 A36 2.24955 -0.00004 0.00013 -0.00043 -0.00030 2.24925 A37 1.79892 0.00005 -0.00068 0.00060 -0.00008 1.79884 A38 2.08667 -0.00004 0.00010 -0.00013 -0.00003 2.08664 A39 2.06169 0.00008 0.00000 0.00040 0.00039 2.06208 A40 2.13454 -0.00005 -0.00008 -0.00028 -0.00036 2.13418 A41 1.91887 -0.00001 -0.00164 -0.00168 -0.00328 1.91559 A42 1.92436 -0.00006 -0.00184 -0.00152 -0.00333 1.92103 A43 1.87389 0.00003 -0.00121 -0.00093 -0.00210 1.87180 A44 2.09501 0.00001 -0.00010 0.00010 0.00000 2.09501 A45 2.09125 0.00000 0.00024 -0.00006 0.00017 2.09143 A46 2.09691 -0.00001 -0.00013 -0.00004 -0.00017 2.09674 A47 1.85522 0.00000 0.00016 -0.00017 -0.00001 1.85521 A48 1.82252 0.00006 0.00221 0.00099 0.00319 1.82571 A49 1.79290 -0.00003 -0.00007 0.00029 0.00022 1.79312 A50 2.05602 -0.00019 0.00074 -0.00051 0.00022 2.05625 A51 1.82515 0.00003 0.00124 0.00044 0.00166 1.82681 A52 1.84925 0.00001 0.00147 0.00011 0.00160 1.85085 A53 1.78172 0.00002 0.00027 0.00036 0.00062 1.78234 A54 2.19079 0.00000 -0.00018 0.00010 -0.00008 2.19072 A55 1.96942 -0.00001 0.00024 -0.00019 0.00004 1.96946 A56 2.12298 0.00002 -0.00006 0.00009 0.00003 2.12301 A57 1.63135 0.00001 0.00195 0.00003 0.00199 1.63335 A58 1.83271 -0.00002 0.00030 -0.00005 0.00026 1.83296 A59 1.26688 0.00004 0.00043 0.00039 0.00081 1.26770 A60 1.62893 0.00008 0.00213 0.00036 0.00250 1.63144 A61 1.82888 0.00003 0.00021 0.00010 0.00031 1.82919 A62 1.26714 0.00000 0.00052 0.00028 0.00079 1.26792 A63 1.92805 0.00004 0.00003 0.00005 0.00008 1.92813 A64 2.17687 -0.00009 0.00044 0.00053 0.00094 2.17781 A65 2.21234 0.00008 0.00080 0.00061 0.00144 2.21378 A66 1.80769 0.00000 -0.00021 -0.00053 -0.00072 1.80697 A67 2.17521 0.00000 0.00091 0.00106 0.00195 2.17716 A68 1.70656 0.00006 0.00126 0.00103 0.00230 1.70886 A69 2.20991 0.00002 -0.00016 0.00028 0.00014 2.21005 A70 1.79737 -0.00005 -0.00031 -0.00017 -0.00047 1.79690 A71 1.81040 -0.00001 0.00009 -0.00058 -0.00047 1.80993 A72 1.63034 -0.00002 0.00146 -0.00014 0.00132 1.63166 A73 1.83520 0.00000 0.00013 0.00002 0.00015 1.83536 A74 1.27707 0.00000 -0.00030 0.00019 -0.00011 1.27697 A75 1.62732 -0.00001 0.00132 -0.00001 0.00132 1.62864 A76 1.83739 0.00000 0.00035 0.00000 0.00036 1.83775 A77 1.28326 -0.00002 -0.00028 -0.00003 -0.00030 1.28296 A78 1.62592 0.00002 0.00182 -0.00020 0.00161 1.62754 A79 1.83655 0.00007 0.00079 0.00020 0.00099 1.83754 A80 1.28346 -0.00002 0.00023 -0.00017 0.00007 1.28353 A81 1.62159 -0.00001 0.00200 0.00002 0.00202 1.62361 A82 1.83631 0.00003 0.00049 0.00015 0.00065 1.83695 A83 1.27821 0.00002 -0.00010 0.00020 0.00010 1.27832 A84 1.80288 -0.00005 -0.00096 -0.00059 -0.00155 1.80133 A85 2.24387 0.00001 -0.00026 -0.00032 -0.00059 2.24328 A86 2.22826 -0.00006 -0.00050 0.00021 -0.00028 2.22798 A87 1.78452 0.00004 0.00026 0.00035 0.00061 1.78513 A88 1.77575 0.00005 0.00051 -0.00004 0.00047 1.77623 A89 2.24665 0.00002 -0.00032 -0.00013 -0.00046 2.24619 A90 1.76434 -0.00003 -0.00102 -0.00057 -0.00159 1.76275 A91 2.20199 -0.00003 -0.00058 0.00008 -0.00050 2.20149 A92 1.78799 0.00001 0.00006 0.00020 0.00025 1.78824 A93 1.78835 0.00001 0.00055 -0.00011 0.00044 1.78879 A94 2.26499 0.00000 -0.00109 -0.00053 -0.00163 2.26336 A95 1.76132 0.00001 0.00021 0.00031 0.00052 1.76184 A96 2.19113 0.00000 0.00054 0.00083 0.00138 2.19250 A97 1.78820 -0.00001 0.00044 0.00014 0.00058 1.78878 A98 1.78311 -0.00001 0.00059 -0.00024 0.00036 1.78346 A99 2.24880 -0.00003 0.00001 0.00014 0.00015 2.24896 A100 2.22848 0.00002 -0.00104 -0.00040 -0.00143 2.22705 A101 1.77171 0.00001 0.00043 0.00006 0.00047 1.77218 A102 2.38421 0.00002 -0.00102 0.00017 -0.00085 2.38336 A103 2.38816 -0.00009 -0.00112 -0.00014 -0.00126 2.38690 A104 1.55599 -0.00006 -0.00046 -0.00012 -0.00057 1.55542 A105 2.37447 -0.00001 -0.00058 0.00034 -0.00024 2.37423 D1 -0.00232 0.00001 0.00028 -0.00015 0.00014 -0.00218 D2 2.09531 0.00003 0.00008 -0.00013 -0.00005 2.09526 D3 -2.10046 0.00004 0.00045 0.00003 0.00048 -2.09997 D4 -2.06995 -0.00005 -0.00102 -0.00069 -0.00170 -2.07165 D5 0.02767 -0.00003 -0.00122 -0.00068 -0.00189 0.02578 D6 2.11509 -0.00001 -0.00085 -0.00051 -0.00135 2.11374 D7 0.33651 -0.00004 0.00152 0.00030 0.00179 0.33829 D8 2.43413 -0.00003 0.00133 0.00031 0.00160 2.43573 D9 -1.76163 -0.00001 0.00170 0.00047 0.00213 -1.75950 D10 2.07239 0.00000 0.00056 0.00038 0.00093 2.07332 D11 -2.11317 0.00001 0.00036 0.00039 0.00074 -2.11243 D12 -0.02575 0.00003 0.00073 0.00055 0.00127 -0.02448 D13 1.03182 0.00002 -0.00172 -0.00132 -0.00307 1.02876 D14 -1.03095 0.00002 0.00172 0.00179 0.00351 -1.02744 D15 2.44769 -0.00001 -0.00219 -0.00080 -0.00303 2.44466 D16 0.38491 -0.00001 0.00124 0.00230 0.00354 0.38845 D17 -1.94256 -0.00002 -0.00197 -0.00187 -0.00380 -1.94636 D18 2.27785 -0.00002 0.00146 0.00124 0.00278 2.28063 D19 -0.38466 0.00003 -0.00103 -0.00194 -0.00296 -0.38762 D20 -2.44744 0.00004 0.00240 0.00116 0.00361 -2.44382 D21 0.92642 0.00002 0.00128 0.00079 0.00207 0.92849 D22 -0.96184 0.00003 0.00043 0.00015 0.00057 -0.96127 D23 -0.43371 0.00000 -0.00002 -0.00108 -0.00109 -0.43479 D24 -2.32197 0.00000 -0.00087 -0.00173 -0.00258 -2.32455 D25 -1.85736 -0.00001 -0.00125 -0.00142 -0.00272 -1.86008 D26 2.53756 0.00000 -0.00210 -0.00207 -0.00421 2.53335 D27 2.38393 -0.00005 -0.00088 0.00049 -0.00036 2.38357 D28 0.49567 -0.00004 -0.00172 -0.00015 -0.00186 0.49381 D29 -2.00941 0.00001 -0.00214 0.00018 -0.00193 -2.01134 D30 -1.65724 -0.00004 -0.00081 0.00070 -0.00012 -1.65736 D31 0.30892 0.00002 0.00079 0.00186 0.00268 0.31160 D32 2.58680 -0.00001 -0.00083 -0.00011 -0.00099 2.58581 D33 0.95060 -0.00001 0.00036 0.00008 0.00046 0.95106 D34 -0.92417 -0.00005 -0.00093 -0.00052 -0.00144 -0.92561 D35 2.31057 0.00002 0.00163 0.00201 0.00360 2.31418 D36 0.43580 -0.00002 0.00033 0.00141 0.00170 0.43751 D37 -0.50577 0.00005 0.00228 0.00043 0.00269 -0.50308 D38 -2.38054 0.00001 0.00098 -0.00017 0.00079 -2.37975 D39 -2.68513 0.00003 0.00253 0.00246 0.00500 -2.68013 D40 1.72328 -0.00001 0.00124 0.00186 0.00310 1.72638 D41 0.00197 0.00001 -0.00033 0.00039 0.00006 0.00203 D42 -3.14097 0.00001 -0.00050 0.00068 0.00019 -3.14078 D43 -3.14121 0.00003 -0.00036 0.00062 0.00026 -3.14095 D44 -0.00096 0.00003 -0.00053 0.00091 0.00038 -0.00058 D45 -0.00307 0.00000 0.00013 -0.00005 0.00008 -0.00299 D46 -3.13894 0.00001 0.00001 0.00024 0.00026 -3.13868 D47 3.14013 -0.00002 0.00016 -0.00028 -0.00012 3.14001 D48 0.00427 -0.00001 0.00004 0.00002 0.00006 0.00433 D49 1.59509 0.00001 -0.00130 -0.00047 -0.00177 1.59331 D50 -1.59429 0.00000 0.00133 0.00068 0.00200 -1.59229 D51 0.57166 0.00000 -0.00026 -0.00115 -0.00142 0.57024 D52 -2.61772 -0.00001 0.00236 0.00001 0.00236 -2.61536 D53 2.62052 0.00003 -0.00208 0.00027 -0.00181 2.61871 D54 -0.56886 0.00003 0.00055 0.00142 0.00197 -0.56689 D55 1.55324 0.00001 0.00005 0.00003 0.00007 1.55331 D56 -1.57777 0.00002 0.00126 0.00070 0.00195 -1.57581 D57 2.58997 -0.00002 -0.00165 0.00024 -0.00140 2.58857 D58 -0.54104 -0.00001 -0.00044 0.00091 0.00048 -0.54055 D59 0.52854 0.00000 0.00076 -0.00074 0.00003 0.52857 D60 -2.60246 0.00000 0.00197 -0.00007 0.00191 -2.60056 D61 1.57280 -0.00003 -0.00133 -0.00053 -0.00186 1.57094 D62 -1.55525 -0.00001 0.00125 0.00031 0.00157 -1.55368 D63 0.53560 -0.00002 0.00029 -0.00084 -0.00055 0.53505 D64 -2.59245 0.00000 0.00288 0.00000 0.00288 -2.58957 D65 2.59595 0.00000 -0.00223 0.00025 -0.00198 2.59397 D66 -0.53210 0.00001 0.00036 0.00109 0.00145 -0.53065 D67 0.00049 -0.00002 0.00017 -0.00044 -0.00028 0.00022 D68 3.14106 0.00000 0.00037 -0.00045 -0.00008 3.14098 D69 -3.13971 -0.00002 0.00034 -0.00074 -0.00041 -3.14012 D70 0.00086 0.00000 0.00054 -0.00075 -0.00021 0.00065 D71 -0.00410 0.00000 -0.00051 0.00114 0.00063 -0.00347 D72 3.13758 0.00002 -0.00047 0.00129 0.00082 3.13840 D73 3.13613 0.00000 -0.00068 0.00144 0.00076 3.13689 D74 -0.00537 0.00002 -0.00064 0.00159 0.00095 -0.00442 D75 -1.67425 -0.00002 0.00003 0.00071 0.00074 -1.67350 D76 -0.40200 0.00003 0.00098 0.00112 0.00210 -0.39990 D77 1.50644 -0.00002 -0.00219 -0.00026 -0.00242 1.50401 D78 2.77868 0.00003 -0.00123 0.00015 -0.00106 2.77762 D79 1.67316 0.00000 -0.00065 -0.00086 -0.00152 1.67164 D80 0.40121 -0.00002 -0.00173 -0.00124 -0.00297 0.39823 D81 -1.50760 -0.00001 0.00157 0.00010 0.00164 -1.50595 D82 -2.77955 -0.00003 0.00049 -0.00028 0.00019 -2.77936 D83 -0.00182 0.00001 0.00020 0.00015 0.00035 -0.00147 D84 3.14076 0.00001 0.00011 0.00026 0.00037 3.14113 D85 3.14081 -0.00001 -0.00001 0.00016 0.00015 3.14096 D86 0.00020 -0.00001 -0.00010 0.00027 0.00017 0.00037 D87 -1.64704 0.00002 -0.00037 0.00057 0.00019 -1.64684 D88 -0.36455 0.00002 -0.00030 0.00073 0.00043 -0.36412 D89 1.48601 0.00001 -0.00135 0.00003 -0.00132 1.48470 D90 2.76850 0.00001 -0.00128 0.00019 -0.00108 2.76742 D91 1.63776 -0.00002 0.00038 -0.00073 -0.00035 1.63741 D92 0.34971 0.00000 0.00032 -0.00070 -0.00038 0.34933 D93 -1.49540 -0.00001 0.00134 -0.00019 0.00115 -1.49425 D94 -2.78345 0.00001 0.00129 -0.00016 0.00112 -2.78233 D95 0.00072 0.00001 -0.00040 0.00019 -0.00021 0.00050 D96 3.11706 -0.00001 0.00008 -0.00008 -0.00001 3.11705 D97 3.14133 0.00001 -0.00031 0.00008 -0.00023 3.14111 D98 -0.02551 -0.00001 0.00017 -0.00019 -0.00002 -0.02553 D99 -1.63406 0.00001 -0.00061 0.00035 -0.00026 -1.63432 D100 -0.34615 -0.00001 0.00009 0.00012 0.00022 -0.34593 D101 1.49671 0.00000 -0.00267 -0.00032 -0.00300 1.49371 D102 2.78462 -0.00002 -0.00197 -0.00055 -0.00252 2.78210 D103 1.65245 0.00000 -0.00101 -0.00110 -0.00211 1.65034 D104 0.37114 -0.00002 -0.00143 -0.00131 -0.00274 0.36840 D105 -1.47819 0.00001 0.00108 -0.00042 0.00066 -1.47753 D106 -2.75950 -0.00001 0.00065 -0.00063 0.00002 -2.75947 D107 0.00174 -0.00001 0.00024 -0.00024 -0.00001 0.00174 D108 3.13759 -0.00002 0.00035 -0.00054 -0.00018 3.13741 D109 -3.11351 0.00000 -0.00027 0.00004 -0.00023 -3.11374 D110 0.02234 -0.00001 -0.00015 -0.00026 -0.00041 0.02193 D111 2.73841 -0.00002 0.00150 -0.00132 0.00018 2.73858 D112 -0.42917 -0.00003 0.00200 -0.00160 0.00040 -0.42878 D113 -1.80384 0.00004 0.00000 0.00084 0.00092 -1.80293 D114 0.83053 0.00001 0.00294 0.00237 0.00537 0.83590 D115 0.28986 -0.00002 -0.00368 -0.00252 -0.00620 0.28366 D116 2.92423 -0.00004 -0.00075 -0.00098 -0.00175 2.92249 D117 1.79778 -0.00001 -0.00050 -0.00097 -0.00149 1.79629 D118 -0.15191 0.00001 -0.00153 -0.00202 -0.00355 -0.15546 D119 -0.83351 -0.00003 -0.00292 -0.00292 -0.00586 -0.83937 D120 -0.29243 0.00002 0.00310 0.00250 0.00561 -0.28681 D121 -2.24211 0.00004 0.00207 0.00144 0.00355 -2.23856 D122 -2.92371 0.00000 0.00067 0.00055 0.00124 -2.92247 D123 0.27439 -0.00001 -0.00148 -0.00068 -0.00217 0.27222 D124 -1.78249 -0.00003 -0.00070 -0.00036 -0.00106 -1.78354 D125 1.02401 -0.00003 -0.00175 -0.00110 -0.00284 1.02117 D126 2.18366 0.00004 0.00096 0.00046 0.00141 2.18508 D127 0.12679 0.00003 0.00174 0.00078 0.00252 0.12931 D128 2.93329 0.00003 0.00069 0.00004 0.00074 2.93403 D129 1.79484 -0.00001 -0.00096 -0.00060 -0.00155 1.79329 D130 -0.23001 0.00000 0.00017 -0.00024 -0.00007 -0.23008 D131 -0.96708 0.00001 0.00036 0.00009 0.00045 -0.96663 D132 -0.13899 -0.00002 -0.00185 -0.00085 -0.00270 -0.14169 D133 -2.16384 -0.00001 -0.00073 -0.00049 -0.00122 -2.16506 D134 -2.90091 0.00000 -0.00054 -0.00017 -0.00071 -2.90161 D135 -1.78669 -0.00002 -0.00098 -0.00019 -0.00118 -1.78787 D136 0.24679 -0.00001 -0.00082 -0.00001 -0.00084 0.24596 D137 0.98296 -0.00001 -0.00068 0.00004 -0.00065 0.98231 D138 0.13753 0.00001 0.00111 0.00020 0.00131 0.13884 D139 2.17101 0.00002 0.00127 0.00038 0.00165 2.17266 D140 2.90718 0.00002 0.00140 0.00043 0.00184 2.90902 D141 1.78558 0.00001 -0.00079 -0.00020 -0.00100 1.78459 D142 -1.02539 0.00000 0.00197 0.00073 0.00269 -1.02269 D143 -0.12029 -0.00003 -0.00271 -0.00085 -0.00356 -0.12385 D144 -2.93126 -0.00004 0.00005 0.00008 0.00013 -2.93113 D145 -3.14110 -0.00002 -0.00012 -0.00006 -0.00018 -3.14128 D146 0.00058 0.00000 -0.00009 0.00009 0.00000 0.00058 D147 -0.48202 -0.00005 -0.00262 -0.00161 -0.00421 -0.48623 D148 1.42299 -0.00002 -0.00076 0.00012 -0.00064 1.42235 D149 2.24416 -0.00003 -0.00076 0.00009 -0.00067 2.24349 D150 -2.30843 -0.00003 -0.00232 -0.00154 -0.00385 -2.31229 D151 -0.40343 0.00001 -0.00046 0.00019 -0.00028 -0.40371 D152 0.41775 0.00000 -0.00046 0.00015 -0.00031 0.41743 D153 0.17870 -0.00003 -0.00250 -0.00084 -0.00333 0.17537 D154 1.73109 0.00000 -0.00036 -0.00068 -0.00103 1.73006 D155 0.48730 0.00003 0.00336 0.00159 0.00492 0.49222 D156 -2.24239 0.00003 0.00074 0.00013 0.00088 -2.24151 D157 2.31045 0.00004 0.00291 0.00158 0.00446 2.31491 D158 -0.41924 0.00004 0.00029 0.00012 0.00042 -0.41882 D159 -0.18075 0.00004 0.00379 0.00043 0.00422 -0.17653 D160 -1.73180 -0.00003 0.00141 0.00000 0.00139 -1.73041 D161 -1.05886 0.00000 -0.00266 -0.00161 -0.00427 -1.06313 D162 1.65951 -0.00005 -0.00016 -0.00014 -0.00030 1.65922 D163 -0.07858 0.00000 0.00200 0.00175 0.00374 -0.07484 D164 2.27714 0.00001 0.00132 0.00125 0.00255 2.27969 D165 -2.31824 -0.00001 0.00060 0.00025 0.00087 -2.31738 D166 0.03748 0.00001 -0.00007 -0.00026 -0.00033 0.03716 D167 -0.57833 0.00002 0.00079 0.00080 0.00159 -0.57674 D168 1.43630 -0.00001 -0.00081 0.00010 -0.00071 1.43559 D169 2.25182 0.00000 -0.00044 0.00027 -0.00017 2.25165 D170 -2.40747 0.00002 0.00108 0.00074 0.00181 -2.40566 D171 -0.39285 -0.00001 -0.00052 0.00004 -0.00048 -0.39333 D172 0.42268 0.00000 -0.00015 0.00021 0.00005 0.42274 D173 0.16733 -0.00001 -0.00174 -0.00070 -0.00244 0.16489 D174 1.72064 -0.00003 -0.00029 -0.00081 -0.00109 1.71955 D175 0.59738 -0.00003 -0.00066 -0.00062 -0.00129 0.59610 D176 -1.46730 -0.00001 0.00064 0.00009 0.00073 -1.46657 D177 -2.27510 -0.00001 0.00030 -0.00009 0.00022 -2.27489 D178 2.42958 -0.00003 -0.00067 -0.00062 -0.00129 2.42828 D179 0.36490 -0.00001 0.00062 0.00010 0.00072 0.36562 D180 -0.44291 -0.00001 0.00029 -0.00008 0.00021 -0.44270 D181 -0.15515 0.00002 0.00184 0.00061 0.00245 -0.15270 D182 -1.70626 0.00003 0.00060 0.00063 0.00122 -1.70504 D183 -0.60121 0.00006 0.00222 0.00113 0.00335 -0.59786 D184 2.27509 0.00007 -0.00021 0.00031 0.00010 2.27519 D185 -2.43293 -0.00001 0.00193 0.00086 0.00279 -2.43014 D186 0.44337 0.00000 -0.00050 0.00003 -0.00046 0.44291 D187 0.15664 -0.00002 -0.00294 0.00015 -0.00279 0.15384 D188 1.70654 -0.00002 -0.00115 -0.00018 -0.00133 1.70521 D189 0.57416 -0.00002 0.00029 -0.00008 0.00021 0.57436 D190 -1.44802 -0.00003 0.00024 -0.00032 -0.00009 -1.44811 D191 -2.26011 -0.00003 -0.00004 -0.00047 -0.00051 -2.26062 D192 2.40703 0.00001 0.00021 0.00007 0.00028 2.40731 D193 0.38485 0.00000 0.00015 -0.00018 -0.00002 0.38484 D194 -0.42724 0.00000 -0.00012 -0.00033 -0.00044 -0.42768 D195 -0.17051 0.00000 0.00245 0.00093 0.00337 -0.16714 D196 -1.71435 0.00002 0.00046 0.00090 0.00136 -1.71299 D197 -0.01144 0.00001 0.00039 0.00017 0.00056 -0.01088 D198 2.34866 0.00001 -0.00053 -0.00021 -0.00074 2.34792 D199 -2.35212 0.00000 0.00124 0.00050 0.00174 -2.35038 D200 0.00798 0.00000 0.00032 0.00012 0.00044 0.00842 D201 1.20801 -0.00004 -0.00210 -0.00120 -0.00331 1.20470 D202 -1.67261 -0.00004 0.00006 -0.00050 -0.00044 -1.67306 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.017953 0.001800 NO RMS Displacement 0.004041 0.001200 NO Predicted change in Energy=-3.967278D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.012163 -0.974907 1.696385 2 6 0 0.301469 0.884029 -3.482397 3 52 0 0.902323 0.839287 7.747368 4 6 0 1.186068 0.512147 -4.521380 5 48 0 3.461883 0.538933 6.433831 6 6 0 1.987559 -0.645693 -4.389798 7 48 0 -0.660517 2.797242 6.307440 8 6 0 1.903786 -1.423739 -3.229058 9 48 0 -0.510695 -1.681177 7.635171 10 6 0 1.017861 -1.053892 -2.181473 11 52 0 3.040957 -0.862936 1.704265 12 6 0 0.217219 0.110105 -2.319751 13 52 0 -1.438618 1.557452 1.351528 14 16 0 0.927066 -2.120662 -0.724872 15 52 0 -1.277503 -3.376370 2.802004 16 6 0 1.241893 1.365035 -5.736175 17 52 0 4.975576 2.566056 5.026922 18 8 0 0.568222 2.392455 -5.929248 19 52 0 5.127046 -1.822396 6.316427 20 8 0 2.148524 0.899644 -6.680806 21 48 0 4.073363 -2.653622 3.698172 22 1 0 -0.306067 1.775973 -3.602265 23 48 0 3.928288 1.782811 2.393440 24 1 0 2.661652 -0.921087 -5.193359 25 1 0 2.514499 -2.314518 -3.118685 26 52 0 -3.521700 2.942848 5.965310 27 52 0 0.280318 5.091044 4.823727 28 1 0 -0.465729 0.399241 -1.526831 29 52 0 0.601314 -4.344994 7.608579 30 52 0 -3.351983 -2.158960 7.484893 31 1 0 2.157541 1.488782 -7.468566 32 48 0 0.328932 3.629239 2.262593 33 48 0 -3.467015 1.513896 3.387946 34 48 0 -3.319442 -2.367402 4.543195 35 48 0 0.597020 -4.498836 4.659333 36 48 0 3.033285 4.543799 4.251904 37 48 0 3.322292 -4.019017 6.774932 38 52 0 2.980313 4.255224 1.274912 39 52 0 3.303858 -5.390039 4.120974 40 48 0 -4.475108 0.280029 6.469845 41 52 0 -5.442910 -0.554026 3.778568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.509912 0.000000 3 Te 6.379505 11.245918 0.000000 4 C 6.499999 1.414319 12.276389 0.000000 5 Cd 6.052741 10.413400 2.892566 11.189133 0.000000 6 C 6.407199 2.450781 12.275737 1.414318 10.987626 7 Cd 5.995284 10.021313 2.889542 11.220288 4.702140 8 C 5.295251 2.820886 11.251940 2.435749 9.982543 9 Cd 6.003447 11.438541 2.891704 12.468818 4.706748 10 C 4.006925 2.441549 10.108381 2.820628 9.095812 11 Te 3.030874 6.120306 6.632527 6.640040 4.950879 12 C 4.165170 1.399216 10.116717 2.438745 9.345423 13 Te 2.938797 5.181529 6.848542 6.517108 7.133168 14 S 2.830598 4.125953 8.974450 4.627336 8.046475 15 Te 2.941540 7.754860 6.854198 8.649954 7.140136 16 C 7.888632 2.489032 13.498062 1.485349 12.398381 17 Te 6.947400 9.853172 5.193645 10.476115 2.894804 18 O 8.354556 2.886795 13.768580 2.428865 12.831779 19 Te 6.944426 11.252906 5.194270 11.766030 2.891786 20 O 8.846202 3.693463 14.482018 2.395745 13.185170 21 Cd 4.828932 8.848884 6.217065 9.269283 4.248546 22 H 5.978653 1.085832 11.452151 2.160670 10.791243 23 Cd 4.840137 6.963267 6.221836 7.546462 4.253178 24 H 7.381819 3.428746 13.177882 2.164039 11.745790 25 H 5.589378 3.906468 11.428767 3.423787 10.014503 26 Te 6.786804 10.397814 5.212742 11.749130 7.400591 27 Te 6.829929 9.310806 5.197307 10.445941 5.782431 28 H 3.536352 2.155888 9.384880 3.421769 8.877938 29 Te 6.830712 12.265494 5.194867 13.079361 5.780625 30 Te 6.798991 11.953616 5.211285 13.110275 7.403520 31 H 9.729786 4.438498 15.281429 3.253226 13.995719 32 Cd 4.649633 6.367247 6.180240 7.514867 6.063382 33 Cd 4.600021 7.861286 6.208927 9.231041 7.631355 34 Cd 4.598148 9.385784 6.194585 10.524160 7.616276 35 Cd 4.641034 9.764751 6.174523 10.475801 6.060973 36 Cd 6.790727 8.981991 5.521112 9.830409 4.580770 37 Cd 6.783451 11.763420 5.514073 12.357248 4.572827 38 Te 6.028418 6.416631 7.607848 7.129302 6.376298 39 Te 6.017249 10.304831 7.597540 10.677599 6.366081 40 Cd 6.670560 11.055660 5.555321 12.365670 7.941293 41 Te 5.854097 9.369499 7.612797 10.675636 9.356298 6 7 8 9 10 6 C 0.000000 7 Cd 11.545433 0.000000 8 C 1.399890 10.739512 0.000000 9 Cd 12.325315 4.673495 11.132271 0.000000 10 C 2.446148 9.471527 1.420945 9.954721 0.000000 11 Te 6.188251 6.948887 5.093656 6.961279 4.385013 12 C 2.826735 9.078521 2.454390 10.140957 1.419521 13 Te 7.039558 5.167550 6.406320 7.129791 5.033439 14 S 4.090461 8.726947 2.776803 8.494152 1.807741 15 Te 8.356988 7.126165 7.092749 5.178916 5.957990 16 C 2.532148 12.276769 3.808018 13.825479 4.305498 17 Te 10.388368 5.784352 9.670344 7.412228 8.984903 18 O 3.689819 12.304885 4.861903 14.203944 5.111292 19 Te 11.218924 7.405203 10.082887 5.791645 9.470496 20 O 2.768156 13.423342 4.168041 14.787808 5.033756 21 Cd 8.590555 7.676575 7.362486 6.120391 6.816557 22 H 3.427156 9.968494 3.906520 11.758985 3.432139 23 Cd 7.461661 6.116011 6.781818 7.692823 6.119420 24 H 1.084413 12.535196 2.164601 13.236793 3.433823 25 H 2.162954 11.183141 1.085651 11.189206 2.169670 26 Te 12.266125 2.885242 11.534270 5.765084 10.146508 27 Te 10.986986 2.889308 10.484531 7.375154 9.347568 28 H 3.912428 8.195374 3.440267 9.395342 2.177428 29 Te 12.632006 7.368630 11.299759 2.886726 10.336827 30 Te 13.107592 5.761451 11.956270 2.885095 10.665615 31 H 3.750158 14.122034 5.149815 15.661768 5.976405 32 Cd 8.079628 4.246412 7.626990 7.600664 6.492770 33 Cd 9.742151 4.248158 9.014430 6.081714 7.597768 34 Cd 10.532185 6.070913 9.411723 4.233236 8.109172 35 Cd 9.933131 7.584880 8.566829 4.245215 7.670812 36 Cd 10.134268 4.573824 9.635978 7.921908 8.762672 37 Cd 11.739337 7.908395 10.432039 4.571356 9.711826 38 Te 7.556024 6.380258 7.327707 9.374481 6.632084 39 Te 9.832330 9.355665 8.468454 6.376210 7.984284 40 Cd 12.671025 4.573165 11.732938 4.573935 10.334280 41 Te 11.042757 6.363762 10.190053 6.361652 8.804176 11 12 13 14 15 11 Te 0.000000 12 C 5.011288 0.000000 13 Te 5.103851 4.279591 0.000000 14 S 3.457039 2.832639 4.841117 0.000000 15 Te 5.115808 6.373545 5.145137 4.344627 0.000000 16 C 7.972493 3.781106 7.580086 6.112476 10.086069 17 Te 5.151774 9.091053 7.461078 8.452153 8.908630 18 O 8.659245 4.284950 7.598312 6.898009 10.626421 19 Te 5.152122 10.120500 8.898400 8.204187 7.468885 20 O 8.614670 4.834471 8.821490 6.788767 10.951970 21 Cd 2.871948 7.663121 7.322691 5.454040 5.473322 22 H 6.806296 2.166515 5.086304 4.998377 8.276774 23 Cd 2.874421 6.227692 5.471750 5.828233 7.340595 24 H 6.908290 3.911040 8.111160 4.941168 9.245063 25 H 5.064099 3.434325 7.113515 2.878866 7.110652 26 Te 8.701090 9.520829 5.248384 9.496798 7.414542 27 Te 7.266501 8.708789 5.243775 9.122166 8.843713 28 H 4.932537 1.085698 3.251602 2.988800 5.801123 29 Te 7.275817 10.888855 8.840298 8.631348 5.250843 30 Te 8.715791 10.677963 7.422320 9.258075 5.264503 31 H 9.510616 5.672380 9.525289 7.747229 11.872398 32 Cd 5.276973 5.778811 2.871684 6.507231 7.207645 33 Cd 7.130064 6.937003 2.874593 7.030877 5.389990 34 Cd 7.125842 8.108393 5.397102 6.770985 2.866928 35 Cd 5.284413 8.372227 7.194721 5.895278 2.867654 36 Cd 5.976897 8.412759 6.109695 8.580180 9.133137 37 Cd 5.979270 10.459655 9.120119 8.098637 6.111895 38 Te 5.136495 6.143151 5.177914 6.990485 8.871428 39 Te 5.138508 9.014536 8.855989 6.310324 5.175270 40 Cd 8.972644 9.965129 6.086808 9.311860 6.086623 41 Te 8.739232 8.346713 5.136459 7.956878 5.125419 16 17 18 19 20 16 C 0.000000 17 Te 11.455440 0.000000 18 O 1.243665 11.810697 0.000000 19 Te 13.058306 4.576492 13.729691 0.000000 20 O 1.389566 12.158948 2.300147 13.609156 0.000000 21 Cd 10.638315 5.461190 11.420864 2.942183 11.137948 22 H 2.668076 10.148046 2.561110 11.867915 4.033657 23 Cd 8.572159 2.940325 8.996046 5.461169 9.289213 24 H 2.745309 11.043937 3.987925 11.805324 2.406421 25 H 4.691470 9.809577 5.817461 9.802496 4.811806 26 Te 12.732088 8.557234 12.590112 9.880873 14.008939 27 Te 11.239186 5.335007 11.090164 8.574064 12.385971 28 H 4.644062 8.789457 4.941987 9.885924 5.800705 29 Te 14.529186 8.576814 15.121742 5.339982 15.299889 30 Te 14.433256 9.885122 14.697706 8.565776 15.500891 31 H 1.963390 12.854534 2.389991 14.484746 0.983733 32 Cd 8.363038 5.510279 8.288133 8.317199 9.526068 33 Cd 10.268669 8.664330 10.191424 9.672886 11.545187 34 Cd 11.849148 9.663350 12.142580 8.647806 12.905442 35 Cd 11.952716 8.319830 12.633637 5.516378 12.655018 36 Cd 10.633690 2.878300 10.693956 7.012455 11.557976 37 Cd 13.778385 7.010855 14.494415 2.879672 14.374555 38 Te 7.780145 4.572957 7.822277 8.183080 8.674401 39 Te 12.126257 8.180149 13.002226 4.568600 12.552822 40 Cd 13.522140 9.829719 13.551200 9.830823 14.737572 41 Te 11.785573 10.947062 11.792250 10.944107 13.005442 21 22 23 24 25 21 Cd 0.000000 22 H 9.596723 0.000000 23 Cd 4.626587 7.340183 0.000000 24 H 9.168093 4.314287 8.153217 0.000000 25 H 7.001042 4.992150 7.012163 2.503512 0.000000 26 Te 9.702853 10.160727 8.343036 13.329656 12.107624 27 Te 8.696776 9.073636 5.491664 11.923023 11.086740 28 H 7.564654 2.495658 6.048981 4.996719 4.333618 29 Te 5.496103 12.805178 8.707263 13.411105 11.084102 30 Te 8.349832 12.152627 9.719196 14.086667 12.119227 31 H 12.063413 4.593488 10.024029 3.352337 5.789125 32 Cd 7.453589 6.183394 4.047441 9.040922 8.310421 33 Cd 8.621006 7.676153 7.466716 10.822592 9.631797 34 Cd 7.446445 9.622707 8.624112 11.518064 9.630269 35 Cd 4.051370 10.413587 7.462620 10.683563 8.303345 36 Cd 7.293233 8.972185 3.446443 10.918612 10.081232 37 Cd 3.448893 12.427112 7.295609 12.380371 10.071817 38 Te 7.402642 6.382306 2.874472 8.290614 7.917209 39 Te 2.873827 11.136952 7.404328 10.350882 7.905352 40 Cd 9.453297 11.003005 9.460046 13.726118 12.146035 41 Te 9.745472 9.289388 9.756984 12.096038 10.676694 26 27 28 29 30 26 Te 0.000000 27 Te 4.513679 0.000000 28 H 8.481808 7.930900 0.000000 29 Te 8.533007 9.843640 10.349013 0.000000 30 Te 5.326009 8.534516 9.802348 4.519136 0.000000 31 H 14.657322 12.946069 6.585807 16.241154 16.348296 32 Cd 5.385964 2.949347 5.042232 9.604277 8.621182 33 Cd 2.947490 5.375867 5.865595 8.288041 5.503460 34 Cd 5.501097 8.286458 7.255564 5.355351 2.949253 35 Cd 8.605120 9.596516 7.961735 2.953260 5.390124 36 Cd 6.961798 2.864487 7.925544 9.807772 9.805653 37 Cd 9.796085 9.800715 10.138510 2.864428 6.964897 38 Te 8.123936 4.536810 5.881630 10.942519 10.945482 39 Te 10.928258 10.931091 8.923186 4.534232 8.127487 40 Cd 2.873003 6.962014 8.946292 6.961150 2.870609 41 Te 4.549837 8.106449 7.336778 8.097720 4.548037 31 32 33 34 35 31 H 0.000000 32 Cd 10.130193 0.000000 33 Cd 12.227024 4.488909 0.000000 34 Cd 13.753178 7.380479 4.052265 0.000000 35 Cd 13.615165 8.478315 7.367887 4.460401 0.000000 36 Cd 12.143701 3.479556 7.223616 9.391842 9.373934 37 Cd 15.315669 9.371085 9.390393 7.198688 3.483259 38 Te 9.207528 2.897791 7.317638 9.707098 9.683385 39 Te 13.525888 9.677352 9.697751 7.292648 2.900180 40 Cd 15.483294 7.210892 3.469406 3.472237 7.200138 41 Te 13.727270 7.287801 2.886702 2.895186 7.267602 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.931462 0.000000 38 Te 2.991415 9.941340 0.000000 39 Te 9.938385 2.987228 10.061603 0.000000 40 Cd 8.914873 8.909226 9.918306 9.908540 0.000000 41 Te 9.902412 9.890052 10.017378 10.000511 2.979137 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 0.867444 -0.049560 2.519745 2 6 0 5.597737 -0.850437 5.229367 3 52 0 -1.627683 -0.055819 -3.351574 4 6 0 6.391812 0.077570 5.942490 5 48 0 0.046661 2.277604 -3.007125 6 6 0 5.875507 1.355130 6.261182 7 48 0 -0.029866 -2.422953 -2.912131 8 6 0 4.576436 1.699911 5.869731 9 48 0 -3.718494 -0.012738 -1.354425 10 6 0 3.774848 0.771974 5.151765 11 52 0 2.114352 2.511909 1.485197 12 6 0 4.299859 -0.508098 4.834246 13 52 0 2.152212 -2.583885 1.769345 14 16 0 2.092337 1.262458 4.708473 15 52 0 -1.904923 0.067736 3.495901 16 6 0 7.763696 -0.330195 6.339886 17 52 0 2.865941 2.535276 -3.611404 18 8 0 8.286972 -1.433126 6.102338 19 52 0 -0.739126 4.900837 -2.077815 20 8 0 8.444029 0.665975 7.029586 21 48 0 0.050368 4.349031 0.702230 22 1 0 6.011573 -1.826474 4.994581 23 48 0 3.698735 1.964540 -0.849843 24 1 0 6.493559 2.058019 6.808824 25 1 0 4.170867 2.677893 6.109945 26 52 0 -0.825294 -4.976551 -1.829980 27 52 0 2.787786 -2.796122 -3.431441 28 1 0 3.694199 -1.225785 4.289416 29 52 0 -4.973696 2.286516 -0.141543 30 52 0 -5.032401 -2.231510 -0.060410 31 1 0 9.346162 0.359931 7.274993 32 48 0 3.565191 -2.077078 -0.678758 33 48 0 -0.013741 -4.269138 0.913858 34 48 0 -3.206654 -2.164863 2.254822 35 48 0 -3.122338 2.293720 2.159362 36 48 0 3.888567 -0.154763 -3.561022 37 48 0 -3.152829 4.455456 -0.571766 38 52 0 5.653017 -0.122538 -1.145605 39 52 0 -2.281984 5.068838 2.219099 40 48 0 -3.236263 -4.450829 -0.358588 41 52 0 -2.366790 -4.928636 2.450500 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0100743 0.0095621 0.0080730 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3885.3186388904 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15800 LenP2D= 42032. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7602 S= 0.5051 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) = -1160.85510054 A.U. after 13 cycles Convg = 0.5030D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7603 S= 0.5051 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7603, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15800 LenP2D= 42032. 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 0.000135296 -0.000030461 -0.000071712 2 6 -0.000039741 0.000089150 0.000064605 3 52 0.000007807 0.000074375 -0.000001194 4 6 0.000081233 -0.000037169 -0.000105145 5 48 -0.000001860 -0.000090574 0.000000069 6 6 -0.000004111 -0.000060923 -0.000001344 7 48 -0.000037011 0.000069881 -0.000061756 8 6 0.000007053 0.000074754 -0.000106668 9 48 -0.000050526 -0.000145395 -0.000017933 10 6 -0.000031285 0.000022575 0.000199380 11 52 0.000050967 -0.000015590 -0.000008255 12 6 0.000005417 -0.000052946 0.000021382 13 52 -0.000034244 -0.000032037 -0.000008604 14 16 -0.000008858 -0.000007781 -0.000098714 15 52 -0.000033789 0.000030628 0.000057823 16 6 0.000014703 0.000059818 -0.000031657 17 52 0.000031212 0.000051554 0.000065421 18 8 0.000005830 -0.000013774 0.000010079 19 52 -0.000049405 0.000105353 0.000108670 20 8 -0.000018869 0.000029175 0.000003892 21 48 -0.000096799 -0.000155412 -0.000129882 22 1 -0.000041902 -0.000025292 0.000012600 23 48 -0.000079257 -0.000071973 -0.000095602 24 1 0.000006959 0.000000321 0.000007430 25 1 0.000000345 -0.000010235 0.000005412 26 52 0.000009321 -0.000015037 0.000068609 27 52 0.000010642 -0.000018868 0.000050390 28 1 -0.000009278 0.000002347 -0.000009379 29 52 0.000009405 0.000080679 0.000101839 30 52 0.000013192 0.000079685 0.000099839 31 1 0.000006348 -0.000023544 0.000011144 32 48 -0.000041665 0.000043313 0.000058723 33 48 0.000021773 0.000022217 -0.000055978 34 48 0.000065306 -0.000045019 -0.000117942 35 48 -0.000015574 0.000025891 -0.000088249 36 48 0.000016230 -0.000013243 0.000043884 37 48 0.000059201 -0.000024359 -0.000022475 38 52 0.000022173 -0.000000142 -0.000006944 39 52 0.000045884 0.000018675 0.000006929 40 48 -0.000011433 0.000002687 0.000014073 41 52 -0.000020694 0.000006696 0.000027241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199380 RMS 0.000056896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000231756 RMS 0.000030118 Search for a local minimum. Step number 59 out of a maximum of 100 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 51 52 53 54 55 56 57 58 59 DE= -7.20D-06 DEPred=-3.97D-06 R= 1.81D+00 SS= 1.41D+00 RLast= 3.45D-02 DXNew= 5.0454D+00 1.0348D-01 Trust test= 1.81D+00 RLast= 3.45D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 -1 1 0 1 0 -1 0 1 -1 1 -1 1 0 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00139 0.00199 0.00277 0.00396 0.00449 Eigenvalues --- 0.00700 0.00849 0.00942 0.01045 0.01208 Eigenvalues --- 0.01335 0.01390 0.01404 0.01558 0.01636 Eigenvalues --- 0.01731 0.01827 0.01850 0.01913 0.02088 Eigenvalues --- 0.02289 0.02323 0.02470 0.02518 0.02685 Eigenvalues --- 0.02754 0.02805 0.02869 0.02888 0.02919 Eigenvalues --- 0.03699 0.03817 0.03993 0.04263 0.04606 Eigenvalues --- 0.04751 0.05343 0.05500 0.05626 0.05767 Eigenvalues --- 0.05859 0.06157 0.06237 0.06327 0.06370 Eigenvalues --- 0.06469 0.06533 0.06605 0.06681 0.06802 Eigenvalues --- 0.06851 0.06992 0.07097 0.07165 0.07371 Eigenvalues --- 0.07449 0.07506 0.07553 0.07644 0.07727 Eigenvalues --- 0.07786 0.07867 0.08115 0.08173 0.08240 Eigenvalues --- 0.08322 0.08341 0.08504 0.08676 0.08845 Eigenvalues --- 0.09003 0.09298 0.09452 0.09938 0.10476 Eigenvalues --- 0.10967 0.11219 0.11502 0.11600 0.12769 Eigenvalues --- 0.12988 0.13745 0.14087 0.14433 0.14604 Eigenvalues --- 0.15156 0.15851 0.16045 0.16097 0.16299 Eigenvalues --- 0.16611 0.17693 0.21036 0.21982 0.22500 Eigenvalues --- 0.23470 0.24950 0.25124 0.25463 0.25826 Eigenvalues --- 0.26176 0.27707 0.27741 0.28723 0.28960 Eigenvalues --- 0.29330 0.33639 0.36956 0.37156 0.37211 Eigenvalues --- 0.37265 0.38041 0.43080 0.44555 0.55018 Eigenvalues --- 0.63060 0.84721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-9.81283631D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.97046 -1.24562 0.03010 0.46521 -0.22016 Iteration 1 RMS(Cart)= 0.00354881 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000747 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 12.05552 0.00002 0.00499 -0.00101 0.00397 12.05949 R2 5.72752 -0.00005 -0.00235 -0.00102 -0.00337 5.72415 R3 5.55352 0.00005 -0.00048 0.00073 0.00025 5.55377 R4 5.34905 0.00001 0.00395 0.00168 0.00563 5.35469 R5 5.55871 0.00002 -0.00052 0.00055 0.00003 5.55873 R6 2.67267 0.00014 -0.00007 0.00036 0.00029 2.67297 R7 2.64413 0.00004 -0.00008 0.00011 0.00003 2.64417 R8 2.05193 0.00000 -0.00003 0.00003 0.00000 2.05193 R9 5.46616 -0.00002 -0.00125 -0.00009 -0.00134 5.46482 R10 5.46044 0.00001 -0.00013 0.00014 0.00001 5.46045 R11 5.46453 0.00003 -0.00012 0.00040 0.00027 5.46480 R12 2.67267 0.00002 0.00009 -0.00017 -0.00008 2.67259 R13 2.80690 0.00003 0.00005 0.00006 0.00011 2.80701 R14 5.47039 0.00000 -0.00051 0.00003 -0.00049 5.46990 R15 5.46468 -0.00007 -0.00062 -0.00037 -0.00099 5.46370 R16 2.64541 -0.00002 0.00003 -0.00014 -0.00011 2.64530 R17 2.04924 0.00000 -0.00002 0.00002 0.00001 2.04925 R18 5.45232 -0.00003 -0.00042 -0.00003 -0.00046 5.45186 R19 5.46000 -0.00005 -0.00059 -0.00025 -0.00083 5.45917 R20 2.68520 0.00008 0.00003 0.00013 0.00016 2.68535 R21 2.05158 0.00001 0.00000 0.00002 0.00003 2.05161 R22 5.45512 -0.00005 -0.00100 -0.00010 -0.00110 5.45402 R23 5.45204 -0.00005 -0.00059 -0.00031 -0.00090 5.45114 R24 2.68251 -0.00002 0.00024 -0.00027 -0.00003 2.68248 R25 3.41614 -0.00006 -0.00038 -0.00006 -0.00045 3.41569 R26 5.42720 0.00001 0.00028 0.00020 0.00047 5.42767 R27 5.43187 -0.00001 0.00028 0.00019 0.00046 5.43233 R28 2.05167 0.00000 0.00002 -0.00002 0.00000 2.05167 R29 5.42670 0.00003 0.00019 -0.00011 0.00008 5.42677 R30 5.43219 0.00000 0.00007 -0.00007 0.00000 5.43219 R31 5.41771 -0.00002 -0.00003 -0.00015 -0.00017 5.41754 R32 5.41908 0.00001 -0.00013 -0.00018 -0.00031 5.41877 R33 2.35019 -0.00002 0.00000 -0.00004 -0.00004 2.35015 R34 2.62590 -0.00002 -0.00005 -0.00003 -0.00008 2.62582 R35 5.55641 0.00009 -0.00007 0.00058 0.00050 5.55691 R36 5.43920 -0.00003 -0.00005 -0.00034 -0.00039 5.43881 R37 5.55992 0.00013 0.00095 0.00100 0.00195 5.56187 R38 5.44179 -0.00004 -0.00067 -0.00046 -0.00113 5.44066 R39 1.85899 -0.00002 -0.00006 0.00005 -0.00001 1.85897 R40 5.43075 -0.00006 -0.00006 -0.00005 -0.00011 5.43064 R41 7.64855 0.00003 -0.00076 0.00042 -0.00034 7.64822 R42 5.43196 0.00000 0.00013 0.00036 0.00049 5.43246 R43 5.56995 0.00005 0.00053 0.00024 0.00077 5.57072 R44 5.42919 -0.00002 0.00019 -0.00017 0.00002 5.42921 R45 5.57346 0.00003 0.00041 0.00020 0.00060 5.57406 R46 5.41310 -0.00001 0.00018 0.00007 0.00025 5.41335 R47 5.58085 0.00009 -0.00051 0.00070 0.00019 5.58105 R48 5.41299 0.00001 0.00026 0.00016 0.00042 5.41341 R49 5.57328 0.00009 -0.00058 0.00087 0.00029 5.57357 R50 5.42467 -0.00001 0.00047 -0.00023 0.00024 5.42490 R51 5.47603 0.00002 -0.00056 0.00003 -0.00053 5.47551 R52 7.65767 0.00000 -0.00186 -0.00029 -0.00215 7.65552 R53 5.45508 0.00001 -0.00044 0.00008 -0.00036 5.45472 R54 5.47111 0.00002 0.00018 -0.00013 0.00004 5.47115 R55 5.48055 0.00004 0.00030 0.00008 0.00038 5.48093 A1 1.41779 0.00003 0.00132 0.00158 0.00290 1.42069 A2 1.50589 -0.00003 -0.00110 -0.00015 -0.00125 1.50464 A3 2.64950 0.00005 0.00171 0.00211 0.00382 2.65333 A4 1.50759 -0.00002 -0.00131 -0.00015 -0.00146 1.50613 A5 2.05082 0.00004 0.00113 0.00083 0.00196 2.05278 A6 1.26000 0.00000 0.00013 0.00055 0.00068 1.26068 A7 2.05705 -0.00001 0.00005 0.00045 0.00050 2.05755 A8 1.99104 -0.00001 -0.00010 -0.00084 -0.00093 1.99011 A9 2.13076 -0.00004 -0.00156 -0.00090 -0.00247 2.12829 A10 1.70395 0.00003 0.00151 -0.00034 0.00116 1.70511 A11 2.09744 0.00000 -0.00003 0.00005 0.00001 2.09746 A12 2.07698 0.00003 0.00004 0.00009 0.00013 2.07711 A13 2.10876 -0.00003 -0.00001 -0.00013 -0.00014 2.10862 A14 1.22730 -0.00002 -0.00078 -0.00040 -0.00118 1.22612 A15 1.20742 0.00003 0.00048 0.00021 0.00069 1.20811 A16 1.21018 0.00002 0.00059 0.00029 0.00088 1.21106 A17 1.89934 0.00002 0.00004 -0.00011 -0.00007 1.89927 A18 1.90103 -0.00003 -0.00048 -0.00019 -0.00067 1.90037 A19 1.88282 0.00003 0.00072 0.00040 0.00112 1.88394 A20 2.09597 -0.00003 0.00004 -0.00012 -0.00008 2.09588 A21 2.06387 0.00002 -0.00010 0.00017 0.00006 2.06393 A22 2.12335 0.00001 0.00006 -0.00005 0.00002 2.12337 A23 2.22773 -0.00001 0.00056 0.00015 0.00071 2.22843 A24 2.23034 0.00002 0.00117 0.00028 0.00145 2.23179 A25 1.82449 -0.00001 -0.00169 -0.00042 -0.00210 1.82239 A26 2.09235 -0.00001 0.00000 -0.00001 -0.00002 2.09234 A27 2.08430 0.00001 0.00001 0.00007 0.00008 2.08438 A28 2.10653 -0.00001 -0.00001 -0.00005 -0.00006 2.10647 A29 2.25188 -0.00002 -0.00002 -0.00037 -0.00038 2.25150 A30 2.23664 -0.00002 -0.00002 0.00003 0.00000 2.23664 A31 1.79461 0.00004 0.00003 0.00034 0.00037 1.79498 A32 2.09896 0.00006 0.00002 0.00018 0.00020 2.09916 A33 2.10210 -0.00002 0.00006 -0.00015 -0.00009 2.10202 A34 2.08212 -0.00004 -0.00008 -0.00003 -0.00012 2.08200 A35 2.23501 -0.00001 0.00006 -0.00009 -0.00003 2.23497 A36 2.24925 -0.00004 -0.00037 -0.00038 -0.00075 2.24850 A37 1.79884 0.00006 0.00029 0.00046 0.00076 1.79959 A38 2.08664 -0.00004 -0.00012 -0.00008 -0.00019 2.08645 A39 2.06208 0.00004 0.00038 -0.00004 0.00034 2.06243 A40 2.13418 -0.00001 -0.00027 0.00011 -0.00016 2.13402 A41 1.91559 -0.00001 -0.00108 -0.00135 -0.00243 1.91317 A42 1.92103 -0.00005 -0.00149 -0.00149 -0.00298 1.91805 A43 1.87180 0.00003 -0.00027 -0.00077 -0.00104 1.87076 A44 2.09501 0.00002 0.00009 -0.00002 0.00007 2.09508 A45 2.09143 -0.00002 -0.00001 -0.00003 -0.00003 2.09139 A46 2.09674 0.00000 -0.00008 0.00005 -0.00004 2.09670 A47 1.85521 0.00000 0.00018 -0.00017 0.00001 1.85522 A48 1.82571 0.00003 0.00197 0.00063 0.00259 1.82830 A49 1.79312 -0.00003 0.00010 -0.00006 0.00003 1.79316 A50 2.05625 -0.00023 -0.00064 -0.00044 -0.00108 2.05516 A51 1.82681 0.00002 0.00108 0.00033 0.00141 1.82822 A52 1.85085 0.00000 0.00121 0.00001 0.00123 1.85207 A53 1.78234 0.00001 0.00049 -0.00005 0.00044 1.78278 A54 2.19072 0.00001 0.00004 -0.00011 -0.00008 2.19064 A55 1.96946 -0.00003 -0.00010 0.00008 -0.00002 1.96944 A56 2.12301 0.00002 0.00007 0.00003 0.00010 2.12310 A57 1.63335 -0.00001 0.00092 -0.00008 0.00084 1.63419 A58 1.83296 -0.00001 -0.00014 -0.00006 -0.00020 1.83276 A59 1.26770 0.00003 0.00048 0.00013 0.00061 1.26831 A60 1.63144 0.00005 0.00169 0.00017 0.00186 1.63329 A61 1.82919 0.00004 0.00018 0.00010 0.00027 1.82947 A62 1.26792 0.00000 0.00035 0.00003 0.00038 1.26830 A63 1.92813 0.00003 0.00003 0.00017 0.00020 1.92834 A64 2.17781 -0.00007 -0.00069 0.00056 -0.00013 2.17768 A65 2.21378 0.00007 0.00154 0.00021 0.00175 2.21553 A66 1.80697 0.00000 -0.00044 -0.00014 -0.00059 1.80638 A67 2.17716 0.00001 0.00046 0.00094 0.00140 2.17856 A68 1.70886 0.00005 0.00120 0.00100 0.00220 1.71107 A69 2.21005 0.00003 0.00054 -0.00002 0.00052 2.21058 A70 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-2.34932 D200 0.00842 0.00000 0.00041 0.00005 0.00046 0.00888 D201 1.20470 -0.00002 -0.00215 -0.00038 -0.00253 1.20217 D202 -1.67306 -0.00003 -0.00067 -0.00020 -0.00087 -1.67393 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.016913 0.001800 NO RMS Displacement 0.003547 0.001200 NO Predicted change in Energy=-2.011477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.019055 -0.977519 1.696169 2 6 0 0.297320 0.881756 -3.483607 3 52 0 0.899595 0.841888 7.749211 4 6 0 1.183943 0.513919 -4.522514 5 48 0 3.459114 0.539241 6.437677 6 6 0 1.988554 -0.641812 -4.391895 7 48 0 -0.661150 2.799785 6.306921 8 6 0 1.905919 -1.421734 -3.232403 9 48 0 -0.512339 -1.679444 7.639189 10 6 0 1.018275 -1.055923 -2.184745 11 52 0 3.046192 -0.868847 1.700728 12 6 0 0.214460 0.105979 -2.322075 13 52 0 -1.434459 1.553474 1.351679 14 16 0 0.929174 -2.124611 -0.729740 15 52 0 -1.273333 -3.375837 2.805469 16 6 0 1.238220 1.368608 -5.736183 17 52 0 4.975040 2.562418 5.028024 18 8 0 0.561076 2.393826 -5.928682 19 52 0 5.124578 -1.821169 6.318915 20 8 0 2.147669 0.907690 -6.680236 21 48 0 4.072253 -2.657094 3.700453 22 1 0 -0.312962 1.771931 -3.602671 23 48 0 3.929073 1.777530 2.394208 24 1 0 2.664287 -0.914113 -5.195138 25 1 0 2.518958 -2.311039 -3.122910 26 52 0 -3.521763 2.944857 5.961857 27 52 0 0.281932 5.091002 4.821500 28 1 0 -0.469933 0.392058 -1.529291 29 52 0 0.600766 -4.342190 7.614514 30 52 0 -3.353045 -2.156368 7.484377 31 1 0 2.155684 1.497732 -7.467322 32 48 0 0.331677 3.627223 2.261146 33 48 0 -3.465787 1.513753 3.385251 34 48 0 -3.318016 -2.365719 4.542618 35 48 0 0.597415 -4.499925 4.665369 36 48 0 3.034950 4.541430 4.251496 37 48 0 3.322151 -4.018246 6.780634 38 52 0 2.983709 4.250679 1.274430 39 52 0 3.304162 -5.393017 4.128598 40 48 0 -4.475438 0.282325 6.467455 41 52 0 -5.441975 -0.553501 3.776523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.510392 0.000000 3 Te 6.381607 11.249023 0.000000 4 C 6.500259 1.414472 12.279399 0.000000 5 Cd 6.051154 10.418548 2.891859 11.193875 0.000000 6 C 6.407508 2.450820 12.279806 1.414276 10.992591 7 Cd 5.999144 10.022571 2.889547 11.220794 4.701460 8 C 5.296075 2.820773 11.257554 2.435650 9.988408 9 Cd 6.007875 11.442547 2.891847 12.473782 4.705171 10 C 4.008252 2.441602 10.114309 2.820818 9.102110 11 Te 3.029090 6.123581 6.642186 6.641442 4.959022 12 C 4.166346 1.399233 10.121352 2.438902 9.351404 13 Te 2.938929 5.179793 6.847085 6.514817 7.130435 14 S 2.833580 4.125684 8.982962 4.627298 8.054103 15 Te 2.941554 7.755419 6.852110 8.652615 7.135603 16 C 7.888633 2.489260 13.499924 1.485406 12.402544 17 Te 6.942203 9.856650 5.193681 10.477668 2.894546 18 O 8.354526 2.886921 13.769817 2.428852 12.836080 19 Te 6.938868 11.256006 5.195007 11.769360 2.891265 20 O 8.845856 3.693629 14.483471 2.395743 13.188453 21 Cd 4.823540 8.853491 6.221018 9.274419 4.252633 22 H 5.978914 1.085832 11.454278 2.160886 10.796142 23 Cd 4.833817 6.967120 6.223280 7.548079 4.254863 24 H 7.381828 3.428851 13.181572 2.164051 11.750165 25 H 5.590288 3.906369 11.435309 3.423674 10.020620 26 Te 6.791061 10.395123 5.212055 11.746283 7.399056 27 Te 6.831086 9.310896 5.196919 10.443845 5.781440 28 H 3.538141 2.155884 9.389811 3.421921 8.884349 29 Te 6.832730 12.269881 5.194431 13.085463 5.777843 30 Te 6.801771 11.952073 5.210051 13.110306 7.400500 31 H 9.729420 4.438798 15.282368 3.253316 13.998808 32 Cd 4.649794 6.367179 6.180572 7.512461 6.062995 33 Cd 4.604732 7.857582 6.209035 9.227806 7.630284 34 Cd 4.600588 9.382805 6.193483 10.523144 7.613116 35 Cd 4.643058 9.770279 6.175464 10.483312 6.059999 36 Cd 6.788528 8.984412 5.520902 9.830073 4.580046 37 Cd 6.782938 11.769209 5.516142 12.364207 4.572424 38 Te 6.025038 6.419131 7.608296 7.127909 6.376512 39 Te 6.017081 10.313077 7.600317 10.687795 6.367696 40 Cd 6.674791 11.052700 5.554006 12.363723 7.938766 41 Te 5.859225 9.365306 7.612153 10.673153 9.354422 6 7 8 9 10 6 C 0.000000 7 Cd 11.546869 0.000000 8 C 1.399831 10.742894 0.000000 9 Cd 12.331996 4.675528 11.140283 0.000000 10 C 2.446312 9.476040 1.421027 9.961989 0.000000 11 Te 6.187907 6.958466 5.093299 6.970332 4.386838 12 C 2.826793 9.082007 2.454310 10.146070 1.419505 13 Te 7.037396 5.167758 6.404982 7.129856 5.033006 14 S 4.090521 8.734609 2.776939 8.503829 1.807505 15 Te 8.361630 7.125534 7.098032 5.178968 5.961183 16 C 2.532173 12.275676 3.807984 13.829521 4.305745 17 Te 10.388506 5.784337 9.670968 7.410998 8.987347 18 O 3.689784 12.303195 4.861792 14.206719 5.111444 19 Te 11.222610 7.404593 10.086972 5.791204 9.474152 20 O 2.768172 13.421465 4.167998 14.792391 5.033959 21 Cd 8.595886 7.679602 7.367741 6.122738 6.821003 22 H 3.427245 9.968838 3.906409 11.761426 3.432122 23 Cd 7.461235 6.117555 6.781386 7.693285 6.121112 24 H 1.084417 12.535905 2.164515 13.243739 3.433938 25 H 2.162861 11.187284 1.085665 11.198681 2.169682 26 Te 12.264908 2.884999 11.535219 5.766648 10.148168 27 Te 10.984733 2.888868 10.484199 7.376257 9.349564 28 H 3.912487 8.199995 3.440219 9.399677 2.177391 29 Te 12.640119 7.369534 11.308762 2.886144 10.344048 30 Te 13.110011 5.761610 11.960174 2.884621 10.668239 31 H 3.750178 14.119478 5.149777 15.665869 5.976661 32 Cd 8.076687 4.247193 7.625569 7.602396 6.493783 33 Cd 9.740652 4.249238 9.014746 6.084024 7.598348 34 Cd 10.533616 6.070760 9.414433 4.234566 8.110264 35 Cd 9.942552 7.587123 8.576844 4.246207 7.678693 36 Cd 10.132579 4.573757 9.635497 7.922057 8.764847 37 Cd 11.747518 7.910539 10.440714 4.572792 9.719116 38 Te 7.552088 6.380913 7.324578 9.375439 6.632408 39 Te 9.843961 9.358995 8.480007 6.378131 7.993370 40 Cd 12.671334 4.572982 11.735109 4.574674 10.335973 41 Te 11.042809 6.364254 10.191684 6.363116 8.804770 11 12 13 14 15 11 Te 0.000000 12 C 5.015171 0.000000 13 Te 5.105459 4.279094 0.000000 14 S 3.459174 2.832292 4.842249 0.000000 15 Te 5.115051 6.374031 5.141748 4.349058 0.000000 16 C 7.973871 3.781330 7.577280 6.112493 10.088482 17 Te 5.154117 9.095118 7.457556 8.455124 8.901954 18 O 8.661913 4.285090 7.595525 6.897881 10.627297 19 Te 5.153082 10.123728 8.892841 8.208352 7.462880 20 O 8.614173 4.834626 8.818182 6.788813 10.955841 21 Cd 2.872199 7.667332 7.319118 5.457939 5.467438 22 H 6.810555 2.166448 5.084394 4.997967 8.275632 23 Cd 2.874666 6.231835 5.468505 5.829679 7.334259 24 H 6.906581 3.911104 8.108607 4.941225 9.250656 25 H 5.062152 3.434243 7.112378 2.879138 7.117650 26 Te 8.708593 9.520616 5.248479 9.501990 7.414134 27 Te 7.273249 8.711238 5.244021 9.126898 8.841413 28 H 4.938222 1.085699 3.252566 2.988378 5.799363 29 Te 7.281283 10.893633 8.838784 8.640144 5.251000 30 Te 8.721155 10.677631 7.419831 9.263375 5.263505 31 H 9.510355 5.672645 9.521923 7.747304 11.876029 32 Cd 5.281791 5.780901 2.871724 6.510454 7.205220 33 Cd 7.135844 6.935388 2.874593 7.034666 5.389906 34 Cd 7.128822 8.106274 5.393510 6.774548 2.866836 35 Cd 5.288698 8.377671 7.193934 5.904183 2.867490 36 Cd 5.981442 8.416664 6.108391 8.583887 9.128823 37 Cd 5.983336 10.465481 9.118276 8.106658 6.110082 38 Te 5.137624 6.146717 5.176976 6.991576 8.867369 39 Te 5.140936 9.021995 8.855481 6.318741 5.174278 40 Cd 8.978964 9.964039 6.085601 9.316801 6.086523 41 Te 8.743989 8.344044 5.136088 7.960297 5.126997 16 17 18 19 20 16 C 0.000000 17 Te 11.456751 0.000000 18 O 1.243645 11.813589 0.000000 19 Te 13.061541 4.572154 13.733003 0.000000 20 O 1.389524 12.157939 2.300155 13.612001 0.000000 21 Cd 10.643689 5.460839 11.426303 2.943213 11.143177 22 H 2.668466 10.152671 2.561449 11.870766 4.033984 23 Cd 8.573866 2.940592 8.999652 5.457397 9.288464 24 H 2.745399 11.042593 3.987988 11.808861 2.406528 25 H 4.691406 9.809212 5.817337 9.807003 4.811719 26 Te 12.727378 8.556515 12.584043 9.879358 14.004107 27 Te 11.235452 5.334946 11.086888 8.571557 12.380266 28 H 4.644285 8.795258 4.942135 9.888947 5.800858 29 Te 14.534809 8.573087 15.125926 5.338446 15.306666 30 Te 14.432200 9.882186 14.694718 8.563922 15.501050 31 H 1.963480 12.853637 2.390225 14.487573 0.983727 32 Cd 8.359452 5.509105 8.285359 8.313987 9.520609 33 Cd 10.263981 8.662907 10.185258 9.670701 11.540893 34 Cd 11.847288 9.659033 12.138729 8.644603 12.905090 35 Cd 11.960042 8.316958 12.639582 5.514087 12.663662 36 Cd 10.632440 2.878095 10.694311 7.008811 11.553965 37 Cd 13.785198 7.007768 14.500514 2.879076 14.381908 38 Te 7.778287 4.572208 7.823162 8.179088 8.668982 39 Te 12.136787 8.178615 13.011853 4.568316 12.564525 40 Cd 13.518679 9.827630 13.545815 9.828889 14.734938 41 Te 11.781812 10.944834 11.786193 10.941791 13.003137 21 22 23 24 25 21 Cd 0.000000 22 H 9.601145 0.000000 23 Cd 4.625220 7.345574 0.000000 24 H 9.173433 4.314487 8.151245 0.000000 25 H 7.006480 4.992052 7.010236 2.503328 0.000000 26 Te 9.703858 10.156395 8.343005 13.328068 12.109821 27 Te 8.698061 9.073962 5.492949 11.919314 11.086395 28 H 7.568289 2.495515 6.055133 4.996784 4.333570 29 Te 5.496421 12.807912 8.705182 13.420023 11.094923 30 Te 8.348884 12.148920 9.716719 14.089768 12.125134 31 H 12.068762 4.594010 10.023621 3.352386 5.789008 32 Cd 7.453600 6.184013 4.047263 9.036646 8.308744 33 Cd 8.620751 7.670594 7.465635 10.821063 9.633398 34 Cd 7.443803 9.617495 8.619888 11.520373 9.635018 35 Cd 4.049887 10.417554 7.460868 10.693905 8.315097 36 Cd 7.293723 8.975889 3.447916 10.915092 10.079904 37 Cd 3.450058 12.431943 7.293840 12.389009 10.081660 38 Te 7.401880 6.387358 2.874732 8.284468 7.912568 39 Te 2.873769 11.144173 7.403740 10.363497 7.918302 40 Cd 9.453015 10.997844 9.458477 13.726733 12.149988 41 Te 9.744302 9.282613 9.755052 12.096786 10.680242 26 27 28 29 30 26 Te 0.000000 27 Te 4.513806 0.000000 28 H 8.482202 7.935863 0.000000 29 Te 8.533907 9.843155 10.352230 0.000000 30 Te 5.326258 8.533953 9.800664 4.519665 0.000000 31 H 14.651636 12.939771 6.586092 16.247592 16.347839 32 Cd 5.386082 2.949667 5.047404 9.604296 8.620281 33 Cd 2.947897 5.376329 5.863962 8.289486 5.503211 34 Cd 5.500724 8.284931 7.251550 5.357222 2.949407 35 Cd 8.606583 9.597384 7.965207 2.953362 5.389360 36 Cd 6.961671 2.864619 7.932150 9.805807 9.804004 37 Cd 9.797671 9.800997 10.143250 2.864653 6.965637 38 Te 8.123934 4.537339 5.888756 10.941320 10.943863 39 Te 10.930427 10.932916 8.928751 4.534776 8.127457 40 Cd 2.873012 6.961688 8.944498 6.962020 2.870735 41 Te 4.549880 8.106510 7.332594 8.099324 4.547636 31 32 33 34 35 31 H 0.000000 32 Cd 10.124467 0.000000 33 Cd 12.222092 4.488997 0.000000 34 Cd 13.752320 7.378396 4.051128 0.000000 35 Cd 13.623593 8.479472 7.369710 4.460997 0.000000 36 Cd 12.139519 3.479218 7.223350 9.389017 9.373311 37 Cd 15.322888 9.371334 9.391898 7.199401 3.482894 38 Te 9.202313 2.897513 7.317262 9.704097 9.683281 39 Te 13.537607 9.679245 9.699909 7.293091 2.900382 40 Cd 15.479890 7.210390 3.469264 3.472285 7.200782 41 Te 13.724286 7.287652 2.886512 2.895210 7.269012 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.930122 0.000000 38 Te 2.991670 9.940218 0.000000 39 Te 9.938855 2.987242 10.062298 0.000000 40 Cd 8.913830 8.910409 9.917369 9.909689 0.000000 41 Te 9.901625 9.891362 10.016624 10.001989 2.978912 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 0.873334 -0.042374 2.518291 2 6 0 5.606199 -0.844299 5.224085 3 52 0 -1.632938 -0.062422 -3.350534 4 6 0 6.402833 0.084793 5.933235 5 48 0 0.034345 2.275463 -3.008027 6 6 0 5.887613 1.362790 6.251743 7 48 0 -0.027218 -2.424641 -2.913425 8 6 0 4.587278 1.706946 5.864170 9 48 0 -3.722206 -0.022979 -1.351489 10 6 0 3.783149 0.778172 5.149975 11 52 0 2.112762 2.522194 1.487661 12 6 0 4.307079 -0.502372 4.832645 13 52 0 2.159926 -2.575440 1.766252 14 16 0 2.099410 1.267759 4.711339 15 52 0 -1.899179 0.065000 3.495215 16 6 0 7.775995 -0.322520 6.326877 17 52 0 2.852274 2.543010 -3.613085 18 8 0 8.298017 -1.426172 6.090026 19 52 0 -0.753733 4.896493 -2.076068 20 8 0 8.458959 0.674993 7.011936 21 48 0 0.039002 4.348780 0.704954 22 1 0 6.018933 -1.820866 4.989564 23 48 0 3.690346 1.974897 -0.852295 24 1 0 6.507503 2.066615 6.796103 25 1 0 4.182514 2.685256 6.104469 26 52 0 -0.813837 -4.979583 -1.828655 27 52 0 2.790706 -2.788619 -3.435327 28 1 0 3.699593 -1.220817 4.290852 29 52 0 -4.980344 2.273683 -0.138122 30 52 0 -5.025694 -2.244962 -0.053512 31 1 0 9.361855 0.369406 7.255069 32 48 0 3.569701 -2.067041 -0.683414 33 48 0 -0.000721 -4.269334 0.914424 34 48 0 -3.195955 -2.172834 2.258598 35 48 0 -3.127513 2.286586 2.161704 36 48 0 3.883171 -0.143705 -3.565682 37 48 0 -3.165619 4.447890 -0.569204 38 52 0 5.650748 -0.106184 -1.152313 39 52 0 -2.295068 5.064305 2.221098 40 48 0 -3.224143 -4.459729 -0.354078 41 52 0 -2.350061 -4.934826 2.453800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0100735 0.0095619 0.0080728 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3885.0367254753 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15802 LenP2D= 42034. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7603 S= 0.5051 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) = -1160.85510580 A.U. after 12 cycles Convg = 0.7529D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7603 S= 0.5051 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7603, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15802 LenP2D= 42034. 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 0.000118832 -0.000061213 -0.000089160 2 6 0.000002708 0.000049774 -0.000003529 3 52 0.000003885 0.000073262 0.000034528 4 6 -0.000014905 0.000016712 -0.000036619 5 48 -0.000000845 -0.000083988 -0.000026093 6 6 0.000028961 -0.000055203 -0.000012681 7 48 -0.000034011 0.000029153 -0.000069727 8 6 0.000015871 0.000009217 -0.000033519 9 48 -0.000035248 -0.000090650 -0.000054564 10 6 0.000006557 0.000015607 0.000113704 11 52 0.000076639 -0.000003240 -0.000000808 12 6 -0.000019215 0.000004770 0.000003507 13 52 -0.000020622 0.000004568 -0.000035025 14 16 -0.000038295 0.000005075 0.000002152 15 52 -0.000051880 -0.000004338 0.000024706 16 6 0.000005852 0.000053096 0.000002602 17 52 0.000030805 0.000087419 0.000046150 18 8 0.000001868 0.000003183 0.000004978 19 52 -0.000019990 0.000052874 0.000077414 20 8 -0.000006868 0.000008008 0.000001502 21 48 -0.000079354 -0.000114728 -0.000078330 22 1 -0.000024724 -0.000016570 0.000001871 23 48 -0.000075373 -0.000060206 -0.000075091 24 1 -0.000007234 -0.000000234 0.000001551 25 1 -0.000001730 -0.000004243 0.000007759 26 52 -0.000022029 -0.000023290 0.000050206 27 52 0.000033717 0.000006580 0.000013656 28 1 -0.000004319 0.000008478 -0.000006861 29 52 0.000026795 0.000017471 0.000089997 30 52 -0.000032225 0.000076420 0.000101303 31 1 -0.000002744 -0.000015254 0.000014878 32 48 -0.000056224 0.000034800 0.000069862 33 48 0.000052970 0.000022674 -0.000030855 34 48 0.000071136 -0.000041801 -0.000100814 35 48 -0.000005921 0.000037178 -0.000069321 36 48 0.000020474 -0.000025302 0.000027750 37 48 0.000037309 -0.000023304 -0.000020330 38 52 0.000023347 -0.000006662 0.000002231 39 52 0.000024062 0.000023747 0.000005740 40 48 0.000001445 -0.000000083 0.000036704 41 52 -0.000029474 -0.000009755 0.000008579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118832 RMS 0.000043858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000225444 RMS 0.000023892 Search for a local minimum. Step number 60 out of a maximum of 100 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 51 52 53 54 55 56 57 58 59 60 DE= -5.26D-06 DEPred=-2.01D-06 R= 2.61D+00 SS= 1.41D+00 RLast= 2.53D-02 DXNew= 5.0454D+00 7.5841D-02 Trust test= 2.61D+00 RLast= 2.53D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 -1 1 0 1 0 -1 0 1 -1 1 -1 1 0 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00139 0.00191 0.00268 0.00404 0.00455 Eigenvalues --- 0.00728 0.00841 0.00928 0.00997 0.01201 Eigenvalues --- 0.01336 0.01369 0.01403 0.01559 0.01647 Eigenvalues --- 0.01711 0.01823 0.01848 0.01904 0.02105 Eigenvalues --- 0.02289 0.02321 0.02475 0.02521 0.02680 Eigenvalues --- 0.02712 0.02807 0.02866 0.02888 0.02915 Eigenvalues --- 0.03466 0.03757 0.04000 0.04151 0.04587 Eigenvalues --- 0.04725 0.05356 0.05407 0.05621 0.05737 Eigenvalues --- 0.05875 0.06179 0.06217 0.06335 0.06380 Eigenvalues --- 0.06429 0.06538 0.06596 0.06679 0.06790 Eigenvalues --- 0.06843 0.06919 0.07001 0.07172 0.07231 Eigenvalues --- 0.07376 0.07494 0.07544 0.07614 0.07725 Eigenvalues --- 0.07746 0.07888 0.07968 0.08158 0.08233 Eigenvalues --- 0.08295 0.08380 0.08509 0.08675 0.08842 Eigenvalues --- 0.09006 0.09436 0.09485 0.09939 0.10166 Eigenvalues --- 0.10855 0.10985 0.11519 0.11617 0.12564 Eigenvalues --- 0.12956 0.13641 0.14072 0.14311 0.14603 Eigenvalues --- 0.15159 0.15842 0.15882 0.16060 0.16101 Eigenvalues --- 0.16317 0.17717 0.21080 0.21985 0.22546 Eigenvalues --- 0.23164 0.24187 0.25123 0.25493 0.25810 Eigenvalues --- 0.26015 0.27676 0.27715 0.28726 0.29086 Eigenvalues --- 0.29237 0.33649 0.37002 0.37094 0.37205 Eigenvalues --- 0.37256 0.38203 0.42908 0.44568 0.55022 Eigenvalues --- 0.62787 0.84724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-7.43756256D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.76285 -0.38929 -0.93672 0.56308 0.00007 Iteration 1 RMS(Cart)= 0.00513167 RMS(Int)= 0.00000659 Iteration 2 RMS(Cart)= 0.00001826 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000407 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 12.05949 0.00000 0.00051 0.00095 0.00145 12.06094 R2 5.72415 -0.00001 -0.00187 -0.00061 -0.00248 5.72167 R3 5.55377 0.00004 0.00048 0.00067 0.00114 5.55491 R4 5.35469 -0.00008 0.00291 0.00065 0.00356 5.35825 R5 5.55873 0.00003 0.00012 0.00011 0.00023 5.55896 R6 2.67297 0.00002 0.00022 -0.00020 0.00002 2.67299 R7 2.64417 0.00002 0.00011 -0.00014 -0.00003 2.64414 R8 2.05193 0.00000 -0.00002 0.00000 -0.00001 2.05191 R9 5.46482 0.00001 -0.00110 0.00018 -0.00093 5.46389 R10 5.46045 0.00003 0.00016 0.00031 0.00047 5.46092 R11 5.46480 0.00004 0.00054 0.00042 0.00096 5.46576 R12 2.67259 0.00007 -0.00006 0.00018 0.00012 2.67271 R13 2.80701 0.00000 0.00008 -0.00004 0.00004 2.80705 R14 5.46990 0.00003 -0.00046 0.00033 -0.00013 5.46977 R15 5.46370 -0.00003 -0.00131 0.00006 -0.00124 5.46246 R16 2.64530 0.00001 -0.00004 0.00000 -0.00003 2.64526 R17 2.04925 0.00000 -0.00002 0.00000 -0.00001 2.04924 R18 5.45186 -0.00001 -0.00066 0.00012 -0.00054 5.45132 R19 5.45917 -0.00001 -0.00113 0.00006 -0.00107 5.45810 R20 2.68535 0.00004 0.00013 -0.00001 0.00012 2.68547 R21 2.05161 0.00001 0.00003 0.00000 0.00003 2.05164 R22 5.45402 0.00000 -0.00114 0.00021 -0.00093 5.45309 R23 5.45114 -0.00001 -0.00106 -0.00002 -0.00108 5.45006 R24 2.68248 0.00004 0.00003 0.00015 0.00017 2.68265 R25 3.41569 -0.00002 -0.00039 -0.00002 -0.00041 3.41528 R26 5.42767 0.00000 0.00047 0.00001 0.00047 5.42814 R27 5.43233 -0.00001 0.00034 -0.00001 0.00033 5.43266 R28 2.05167 0.00000 0.00001 -0.00002 -0.00001 2.05166 R29 5.42677 0.00001 0.00036 -0.00023 0.00013 5.42690 R30 5.43219 0.00000 -0.00007 -0.00009 -0.00016 5.43203 R31 5.41754 -0.00002 -0.00030 -0.00010 -0.00040 5.41713 R32 5.41877 0.00001 -0.00026 0.00004 -0.00021 5.41856 R33 2.35015 0.00000 -0.00006 0.00001 -0.00005 2.35010 R34 2.62582 -0.00001 0.00000 -0.00005 -0.00005 2.62577 R35 5.55691 0.00007 0.00104 0.00032 0.00136 5.55827 R36 5.43881 -0.00004 -0.00034 -0.00045 -0.00079 5.43802 R37 5.56187 0.00008 0.00248 0.00026 0.00273 5.56460 R38 5.44066 -0.00003 -0.00111 -0.00022 -0.00133 5.43934 R39 1.85897 -0.00002 -0.00004 -0.00002 -0.00006 1.85891 R40 5.43064 -0.00005 -0.00072 -0.00016 -0.00088 5.42976 R41 7.64822 0.00003 0.00024 -0.00026 -0.00002 7.64820 R42 5.43246 -0.00001 0.00011 0.00013 0.00023 5.43269 R43 5.57072 0.00004 0.00103 -0.00023 0.00080 5.57151 R44 5.42921 -0.00002 -0.00009 -0.00005 -0.00013 5.42908 R45 5.57406 0.00000 0.00052 -0.00032 0.00020 5.57426 R46 5.41335 -0.00001 0.00021 0.00008 0.00029 5.41363 R47 5.58105 0.00007 0.00101 -0.00003 0.00098 5.58203 R48 5.41341 0.00000 0.00025 0.00021 0.00046 5.41386 R49 5.57357 0.00009 0.00099 0.00063 0.00163 5.57520 R50 5.42490 -0.00003 0.00013 -0.00020 -0.00007 5.42483 R51 5.47551 0.00001 -0.00021 -0.00008 -0.00028 5.47522 R52 7.65552 0.00001 -0.00107 -0.00086 -0.00193 7.65360 R53 5.45472 0.00002 -0.00016 0.00033 0.00017 5.45489 R54 5.47115 0.00001 0.00019 0.00003 0.00022 5.47138 R55 5.48093 0.00002 0.00039 -0.00019 0.00020 5.48113 A1 1.42069 0.00002 0.00143 0.00108 0.00251 1.42319 A2 1.50464 -0.00002 -0.00095 -0.00039 -0.00134 1.50330 A3 2.65333 0.00005 0.00194 0.00173 0.00366 2.65699 A4 1.50613 -0.00001 -0.00107 0.00000 -0.00108 1.50505 A5 2.05278 0.00002 0.00127 0.00036 0.00163 2.05441 A6 1.26068 0.00002 0.00015 0.00041 0.00057 1.26124 A7 2.05755 0.00000 0.00000 0.00053 0.00053 2.05807 A8 1.99011 -0.00002 -0.00055 -0.00104 -0.00156 1.98854 A9 2.12829 -0.00002 -0.00150 -0.00070 -0.00219 2.12610 A10 1.70511 0.00002 0.00145 0.00041 0.00184 1.70696 A11 2.09746 0.00000 0.00002 -0.00002 0.00000 2.09746 A12 2.07711 0.00002 0.00015 -0.00001 0.00014 2.07725 A13 2.10862 -0.00001 -0.00018 0.00004 -0.00014 2.10848 A14 1.22612 -0.00002 -0.00061 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0.00044 0.00932 D201 1.20217 -0.00001 -0.00163 -0.00009 -0.00173 1.20044 D202 -1.67393 -0.00002 -0.00092 -0.00031 -0.00123 -1.67516 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.027828 0.001800 NO RMS Displacement 0.005123 0.001200 NO Predicted change in Energy=-1.856736D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.022155 -0.984386 1.695042 2 6 0 0.296021 0.881918 -3.480028 3 52 0 0.898656 0.846939 7.745884 4 6 0 1.184511 0.518259 -4.518828 5 48 0 3.457325 0.540373 6.434685 6 6 0 1.989419 -0.637663 -4.391090 7 48 0 -0.662057 2.803068 6.300666 8 6 0 1.905685 -1.421416 -3.234286 9 48 0 -0.512206 -1.675840 7.642058 10 6 0 1.016629 -1.059558 -2.186367 11 52 0 3.048070 -0.878236 1.694277 12 6 0 0.212053 0.102219 -2.321221 13 52 0 -1.434347 1.545441 1.349461 14 16 0 0.926123 -2.132525 -0.734872 15 52 0 -1.271762 -3.378912 2.811053 16 6 0 1.240487 1.377598 -5.729155 17 52 0 4.974254 2.559576 5.020563 18 8 0 0.564033 2.403829 -5.918479 19 52 0 5.123275 -1.818948 6.317112 20 8 0 2.150704 0.919627 -6.673859 21 48 0 4.069946 -2.662649 3.699921 22 1 0 -0.315153 1.771740 -3.597077 23 48 0 3.926809 1.769634 2.388044 24 1 0 2.666331 -0.907007 -5.194327 25 1 0 2.519031 -2.310789 -3.126918 26 52 0 -3.522549 2.946869 5.956472 27 52 0 0.282356 5.090827 4.811865 28 1 0 -0.473952 0.385100 -1.528690 29 52 0 0.602765 -4.337313 7.622379 30 52 0 -3.352531 -2.151777 7.487881 31 1 0 2.160010 1.512458 -7.458792 32 48 0 0.330889 3.622121 2.254189 33 48 0 -3.466529 1.510793 3.382150 34 48 0 -3.316837 -2.365721 4.545598 35 48 0 0.597806 -4.501201 4.673050 36 48 0 3.035046 4.538220 4.242452 37 48 0 3.323840 -4.016124 6.785596 38 52 0 2.982882 4.242346 1.265773 39 52 0 3.303833 -5.397232 4.136973 40 48 0 -4.475516 0.285231 6.467687 41 52 0 -5.442505 -0.555890 3.778159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.508125 0.000000 3 Te 6.382374 11.242131 0.000000 4 C 6.497784 1.414484 12.272445 0.000000 5 Cd 6.048926 10.412110 2.891368 11.186850 0.000000 6 C 6.405572 2.450868 12.275991 1.414337 10.988172 7 Cd 6.002060 10.013526 2.889796 11.211227 4.701813 8 C 5.294993 2.820771 11.257161 2.435668 9.987252 9 Cd 6.010878 11.440986 2.892356 12.473174 4.703884 10 C 4.007488 2.441754 10.114260 2.821004 9.101610 11 Te 3.027777 6.119261 6.649673 6.635189 4.965018 12 C 4.164990 1.399219 10.117936 2.438901 9.348244 13 Te 2.939532 5.172853 6.844343 6.507714 7.127280 14 S 2.835465 4.125503 8.988947 4.627282 8.059399 15 Te 2.941676 7.758242 6.849897 8.657273 7.131323 16 C 7.885556 2.489234 13.489815 1.485425 12.392511 17 Te 6.938447 9.846850 5.193362 10.465615 2.894477 18 O 8.351008 2.886882 13.756842 2.428867 12.823583 19 Te 6.934080 11.250823 5.195743 11.764098 2.890607 20 O 8.842765 3.693484 14.474181 2.395577 13.178962 21 Cd 4.818789 8.852013 6.224476 9.273173 4.256007 22 H 5.976331 1.085826 11.445145 2.160979 10.788146 23 Cd 4.828168 6.957365 6.223145 7.535981 4.255209 24 H 7.379774 3.428912 13.177635 2.164133 11.745404 25 H 5.589726 3.906384 11.437425 3.423721 10.021666 26 Te 6.795548 10.387157 5.211406 11.738248 7.398550 27 Te 6.833045 9.298957 5.196045 10.429961 5.781055 28 H 3.537522 2.155785 9.386963 3.421864 8.882251 29 Te 6.834658 12.271834 5.194158 13.089076 5.775029 30 Te 6.805019 11.950325 5.208786 13.110106 7.398042 31 H 9.726116 4.438761 15.271415 3.253217 13.987733 32 Cd 4.650577 6.355405 6.179216 7.499092 6.062039 33 Cd 4.609031 7.851227 6.207875 9.221863 7.628855 34 Cd 4.602457 9.381395 6.191396 10.523463 7.609421 35 Cd 4.644125 9.774545 6.175388 10.489510 6.057861 36 Cd 6.787193 8.972597 5.519398 9.815528 4.578972 37 Cd 6.782794 11.770367 5.518428 12.366380 4.571939 38 Te 6.022367 6.405805 7.606880 7.110877 6.375527 39 Te 6.017113 10.319562 7.602551 10.696141 6.368532 40 Cd 6.679754 11.049011 5.552569 12.360976 7.937011 41 Te 5.863915 9.363721 7.610591 10.672916 9.352320 6 7 8 9 10 6 C 0.000000 7 Cd 11.540477 0.000000 8 C 1.399813 10.740338 0.000000 9 Cd 12.334205 4.677863 11.144765 0.000000 10 C 2.446451 9.474576 1.421090 9.965695 0.000000 11 Te 6.181450 6.966767 5.088303 6.977667 4.383951 12 C 2.826803 9.077201 2.454290 10.146575 1.419597 13 Te 7.031504 5.166477 6.400687 7.129079 5.029452 14 S 4.090617 8.739632 2.777101 8.511775 1.807287 15 Te 8.367833 7.125027 7.104512 5.178416 5.965765 16 C 2.532309 12.262472 3.808062 13.826958 4.305948 17 Te 10.378381 5.784977 9.664726 7.410279 8.983360 18 O 3.689894 12.286993 4.861833 14.201766 5.111610 19 Te 11.219719 7.404955 10.086631 5.790908 9.473667 20 O 2.768068 13.408851 4.167875 14.790978 5.033973 21 Cd 8.596140 7.683084 7.369390 6.124570 6.822099 22 H 3.427350 9.957373 3.906403 11.757670 3.432200 23 Cd 7.450182 6.118356 6.773354 7.692907 6.115448 24 H 1.084410 12.529073 2.164477 13.246395 3.434037 25 H 2.162862 11.187055 1.085682 11.205464 2.169661 26 Te 12.259800 2.884712 11.533328 5.768259 10.146990 27 Te 10.973789 2.888302 10.477836 7.377608 9.345674 28 H 3.912490 8.196387 3.440237 9.399551 2.177478 29 Te 12.646489 7.371007 11.316680 2.885652 10.350191 30 Te 13.112548 5.761824 11.964411 2.884048 10.671156 31 H 3.750055 14.105050 5.149636 15.663386 5.976709 32 Cd 8.065743 4.246265 7.618438 7.603179 6.488982 33 Cd 9.736863 4.248855 9.013088 6.085185 7.596959 34 Cd 10.535982 6.069967 9.417698 4.234378 8.111987 35 Cd 9.950988 7.588723 8.586128 4.246151 7.685826 36 Cd 10.120333 4.573354 9.627788 7.921796 8.760070 37 Cd 11.752149 7.913527 10.447091 4.574462 9.724228 38 Te 7.536681 6.380223 7.313623 9.375371 6.625225 39 Te 9.854392 9.362412 8.491018 6.379384 8.001959 40 Cd 12.671234 4.572731 11.737148 4.575235 10.337542 41 Te 11.044312 6.363829 10.194088 6.363322 8.806229 11 12 13 14 15 11 Te 0.000000 12 C 5.012835 0.000000 13 Te 5.107364 4.274042 0.000000 14 S 3.460731 2.832046 4.841869 0.000000 15 Te 5.114833 6.376537 5.139255 4.354052 0.000000 16 C 7.966397 3.781307 7.568997 6.112499 10.093113 17 Te 5.156832 9.089497 7.454906 8.457435 8.897208 18 O 8.654274 4.285040 7.586390 6.897782 10.630850 19 Te 5.153835 10.120859 8.888143 8.212484 7.458046 20 O 8.606003 4.834458 8.810103 6.788726 10.961491 21 Cd 2.872450 7.666941 7.316415 5.461872 5.462323 22 H 6.806766 2.166346 5.076618 4.997626 8.276983 23 Cd 2.874841 6.225501 5.465429 5.829542 7.328821 24 H 6.899234 3.911106 8.102544 4.941352 9.257700 25 H 5.057274 3.434225 7.108986 2.879413 7.125342 26 Te 8.716121 9.516274 5.248726 9.506051 7.414527 27 Te 7.279989 8.704715 5.244527 9.130034 8.840532 28 H 4.938439 1.085694 3.248462 2.988109 5.799798 29 Te 7.286091 10.896664 8.837767 8.649237 5.251785 30 Te 8.726708 10.677323 7.418156 9.269353 5.263856 31 H 9.501724 5.672561 9.513455 7.747224 11.881595 32 Cd 5.286756 5.773925 2.871792 6.511892 7.203683 33 Cd 7.141174 6.931413 2.874506 7.036976 5.390025 34 Cd 7.131246 8.105368 5.390384 6.777938 2.866623 35 Cd 5.291763 8.382131 7.192897 5.913040 2.867377 36 Cd 5.985930 8.410065 6.107503 8.586043 9.125704 37 Cd 5.986979 10.467955 9.117176 8.115074 6.109221 38 Te 5.138894 6.138784 5.176119 6.990838 8.864167 39 Te 5.143296 9.028363 8.855579 6.328245 5.173756 40 Cd 8.985735 9.962515 6.085480 9.322022 6.087771 41 Te 8.748505 8.343235 5.136097 7.963207 5.128338 16 17 18 19 20 16 C 0.000000 17 Te 11.440914 0.000000 18 O 1.243618 11.795632 0.000000 19 Te 13.053984 4.568886 13.723273 0.000000 20 O 1.389496 12.141721 2.300213 13.605195 0.000000 21 Cd 10.641283 5.462005 11.422532 2.944660 11.141432 22 H 2.668543 10.142101 2.561525 11.864261 4.033998 23 Cd 8.559143 2.941310 8.983807 5.454084 9.273357 24 H 2.745631 11.031214 3.988193 11.805992 2.406549 25 H 4.691536 9.804592 5.817427 9.808859 4.811657 26 Te 12.716249 8.556961 12.570183 9.878935 13.993597 27 Te 11.216915 5.335231 11.065242 8.570021 12.361694 28 H 4.644164 8.792270 4.941956 9.886526 5.800630 29 Te 14.537206 8.570091 15.126115 5.336750 15.310584 30 Te 14.430604 9.880276 14.690933 8.562755 15.500774 31 H 1.963506 12.835526 2.390450 14.479460 0.983694 32 Cd 8.342603 5.508418 8.266262 8.311410 9.503959 33 Cd 10.256199 8.662053 10.175689 9.668811 11.533695 34 Cd 11.847032 9.655378 12.136995 8.641338 12.905957 35 Cd 11.965751 8.314363 12.643618 5.511560 12.670802 36 Cd 10.613336 2.877676 10.672677 7.005605 11.534388 37 Cd 13.785920 7.005644 14.499167 2.878373 14.383839 38 Te 7.757045 4.571184 7.800286 8.175365 8.647008 39 Te 12.144801 8.178131 13.018263 4.568095 12.574041 40 Cd 13.514026 9.826748 13.538930 9.827870 14.731242 41 Te 11.780908 10.943426 11.784025 10.939713 13.003025 21 22 23 24 25 21 Cd 0.000000 22 H 9.598910 0.000000 23 Cd 4.624569 7.335933 0.000000 24 H 9.173879 4.314642 8.139138 0.000000 25 H 7.009628 4.992063 7.003321 2.503294 0.000000 26 Te 9.705910 10.145866 8.343410 13.322721 12.109980 27 Te 8.700497 9.060003 5.494294 11.907192 11.082008 28 H 7.567970 2.495238 6.051813 4.996780 4.333602 29 Te 5.496501 12.807783 8.703008 13.427333 11.105236 30 Te 8.348820 12.144790 9.714658 14.093067 12.131549 31 H 12.066327 4.594182 10.007392 3.352309 5.788890 32 Cd 7.454463 6.170785 4.047254 9.024837 8.303234 33 Cd 8.620734 7.662172 7.464361 10.817286 9.633244 34 Cd 7.440961 9.614148 8.615486 11.523553 9.639910 35 Cd 4.047594 10.420091 7.458344 10.703372 8.326375 36 Cd 7.295058 8.963004 3.449512 10.901341 10.073868 37 Cd 3.451081 12.431473 7.292259 12.394252 10.090284 38 Te 7.401739 6.374028 2.874855 8.267342 7.902815 39 Te 2.873306 11.149293 7.403433 10.375051 7.931340 40 Cd 9.453859 10.991715 9.457590 13.726980 12.153989 41 Te 9.743269 9.279101 9.753181 12.098843 10.683905 26 27 28 29 30 26 Te 0.000000 27 Te 4.514863 0.000000 28 H 8.478458 7.932118 0.000000 29 Te 8.535384 9.843347 10.353868 0.000000 30 Te 5.326378 8.533977 9.799005 4.520954 0.000000 31 H 14.639615 12.918952 6.585955 16.250740 16.346797 32 Cd 5.386265 2.949773 5.043436 9.604373 8.619571 33 Cd 2.948319 5.377254 5.859953 8.290901 5.503129 34 Cd 5.500590 8.284032 7.248860 5.358828 2.950267 35 Cd 8.608033 9.598217 7.967822 2.953883 5.389640 36 Cd 6.962206 2.864770 7.928905 9.803825 9.802551 37 Cd 9.800192 9.802183 10.145016 2.864894 6.967275 38 Te 8.124133 4.537348 5.885327 10.939924 10.942435 39 Te 10.933165 10.935455 8.933463 4.535114 8.128268 40 Cd 2.872943 6.962244 8.942289 6.963488 2.870696 41 Te 4.549790 8.107280 7.330391 8.100771 4.547184 31 32 33 34 35 31 H 0.000000 32 Cd 10.106353 0.000000 33 Cd 12.214089 4.488918 0.000000 34 Cd 13.752872 7.376361 4.050108 0.000000 35 Cd 13.630340 8.480005 7.370841 4.461047 0.000000 36 Cd 12.117757 3.479208 7.223289 9.386304 9.372122 37 Cd 15.323913 9.371990 9.393581 7.200000 3.482730 38 Te 9.178641 2.897363 7.316784 9.701043 9.682341 39 Te 13.546730 9.681528 9.701977 7.293168 2.900489 40 Cd 15.475242 7.210404 3.469956 3.473401 7.202030 41 Te 13.723898 7.287684 2.886604 2.895327 7.269915 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.929042 0.000000 38 Te 2.991801 9.939166 0.000000 39 Te 9.939646 2.987149 10.063213 0.000000 40 Cd 8.913368 8.912501 9.916973 9.911654 0.000000 41 Te 9.901232 9.892760 10.016102 10.003289 2.979281 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.875318 0.035310 2.518977 2 6 0 -5.613469 0.838028 5.210635 3 52 0 1.633400 0.069113 -3.349573 4 6 0 -6.413471 -0.091723 5.915139 5 48 0 -0.028480 -2.272153 -3.008046 6 6 0 -5.899104 -1.369428 6.236455 7 48 0 0.023157 2.428387 -2.911552 8 6 0 -4.596589 -1.712794 5.855627 9 48 0 3.723932 0.030123 -1.351104 10 6 0 -3.789157 -0.783642 5.145539 11 52 0 -2.111228 -2.530706 1.491590 12 6 0 -4.312128 0.496852 4.826023 13 52 0 -2.162618 2.568933 1.767670 14 16 0 -2.103111 -1.271892 4.715250 15 52 0 1.898277 -0.065700 3.493873 16 6 0 -7.789224 0.314586 6.300765 17 52 0 -2.845847 -2.545874 -3.612626 18 8 0 -8.311028 1.417473 6.060048 19 52 0 0.761191 -4.892273 -2.076916 20 8 0 -8.474724 -0.683087 6.982994 21 48 0 -0.030762 -4.349129 0.706756 22 1 0 -6.025115 1.814676 4.974579 23 48 0 -3.684670 -1.980610 -0.850714 24 1 0 -6.521385 -2.073672 6.777520 25 1 0 -4.192498 -2.690900 6.097962 26 52 0 0.806072 4.983345 -1.824908 27 52 0 -2.794871 2.786126 -3.434075 28 1 0 -3.702117 1.215960 4.287970 29 52 0 4.984654 -2.266276 -0.141095 30 52 0 5.022065 2.253639 -0.051658 31 1 0 -9.379268 -0.378442 7.220997 32 48 0 -3.572254 2.061579 -0.682373 33 48 0 -0.006147 4.268985 0.917822 34 48 0 3.190813 2.175919 2.260170 35 48 0 3.132358 -2.283615 2.159801 36 48 0 -3.881340 0.138626 -3.565359 37 48 0 3.173343 -4.443718 -0.571807 38 52 0 -5.649089 0.096663 -1.152025 39 52 0 2.305907 -5.063246 2.218677 40 48 0 3.217394 4.465944 -0.351264 41 52 0 2.342428 4.937127 2.457389 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0100778 0.0095644 0.0080703 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3885.3422650353 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15802 LenP2D= 42040. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7739 S= 0.5119 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) = -1160.85510914 A.U. after 22 cycles Convg = 0.5775D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7603 S= 0.5052 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7603, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15802 LenP2D= 42040. 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 0.000082923 -0.000059513 -0.000093100 2 6 -0.000003224 0.000013604 -0.000012646 3 52 -0.000015044 0.000044135 0.000043340 4 6 -0.000019882 0.000008295 -0.000005435 5 48 -0.000012468 -0.000048822 -0.000028594 6 6 0.000018030 -0.000003131 -0.000002440 7 48 -0.000014508 -0.000022331 -0.000038032 8 6 0.000012925 -0.000031539 0.000013663 9 48 0.000005713 -0.000004283 -0.000057720 10 6 -0.000036323 0.000093181 -0.000005589 11 52 0.000090568 -0.000005795 0.000017961 12 6 -0.000008353 -0.000033209 0.000019174 13 52 0.000002710 0.000019210 -0.000032502 14 16 -0.000044775 0.000013820 0.000086992 15 52 -0.000041620 -0.000027722 -0.000003115 16 6 0.000001874 -0.000012491 0.000004102 17 52 0.000021206 0.000077233 0.000012060 18 8 -0.000001629 0.000014290 -0.000004600 19 52 0.000013770 -0.000002706 0.000012609 20 8 0.000001755 0.000010096 0.000000694 21 48 -0.000038035 -0.000041694 -0.000011407 22 1 0.000004506 0.000007819 0.000002621 23 48 -0.000050564 -0.000024105 -0.000031810 24 1 -0.000003642 0.000006619 -0.000001089 25 1 -0.000002905 0.000003410 -0.000000261 26 52 -0.000042446 -0.000017908 0.000023139 27 52 0.000042826 0.000035341 -0.000018125 28 1 0.000007076 0.000005940 -0.000002245 29 52 0.000031351 -0.000034315 0.000038225 30 52 -0.000062077 0.000046340 0.000056576 31 1 -0.000000939 0.000004572 -0.000008411 32 48 -0.000057717 0.000032631 0.000068666 33 48 0.000044762 0.000006104 0.000007066 34 48 0.000029867 -0.000011932 -0.000037703 35 48 -0.000009798 0.000029210 -0.000019865 36 48 0.000015899 -0.000031643 0.000008863 37 48 0.000000674 -0.000016892 -0.000003429 38 52 0.000016521 -0.000015872 -0.000005314 39 52 0.000005251 0.000000428 -0.000009997 40 48 0.000015900 -0.000016973 0.000004349 41 52 -0.000000156 -0.000009405 0.000013323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093181 RMS 0.000031323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000117297 RMS 0.000015137 Search for a local minimum. Step number 61 out of a maximum of 100 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 51 52 53 54 55 56 57 58 59 60 61 DE= -3.34D-06 DEPred=-1.86D-06 R= 1.80D+00 SS= 1.41D+00 RLast= 2.42D-02 DXNew= 5.0454D+00 7.2718D-02 Trust test= 1.80D+00 RLast= 2.42D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 -1 1 0 1 0 -1 0 1 -1 1 -1 1 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00135 0.00194 0.00278 0.00404 0.00458 Eigenvalues --- 0.00730 0.00802 0.00968 0.00990 0.01189 Eigenvalues --- 0.01329 0.01374 0.01404 0.01555 0.01637 Eigenvalues --- 0.01703 0.01819 0.01837 0.01891 0.02128 Eigenvalues --- 0.02293 0.02311 0.02474 0.02478 0.02582 Eigenvalues --- 0.02694 0.02805 0.02856 0.02887 0.02907 Eigenvalues --- 0.03087 0.03761 0.03991 0.04105 0.04582 Eigenvalues --- 0.04748 0.05224 0.05374 0.05628 0.05718 Eigenvalues --- 0.05885 0.06011 0.06189 0.06300 0.06343 Eigenvalues --- 0.06428 0.06514 0.06599 0.06635 0.06714 Eigenvalues --- 0.06809 0.06855 0.06997 0.07148 0.07208 Eigenvalues --- 0.07373 0.07493 0.07552 0.07597 0.07705 Eigenvalues --- 0.07734 0.07856 0.07957 0.08157 0.08229 Eigenvalues --- 0.08287 0.08401 0.08513 0.08671 0.08841 Eigenvalues --- 0.09002 0.09427 0.09458 0.09712 0.09954 Eigenvalues --- 0.10732 0.10986 0.11502 0.11617 0.12359 Eigenvalues --- 0.12975 0.13571 0.14071 0.14223 0.14601 Eigenvalues --- 0.15161 0.15688 0.15873 0.16053 0.16104 Eigenvalues --- 0.16321 0.17742 0.21083 0.21963 0.22314 Eigenvalues --- 0.23181 0.24265 0.25379 0.25495 0.25803 Eigenvalues --- 0.25945 0.27706 0.27770 0.28738 0.29002 Eigenvalues --- 0.29300 0.33628 0.36998 0.37087 0.37210 Eigenvalues --- 0.37254 0.38203 0.42903 0.44572 0.55052 Eigenvalues --- 0.62804 0.84732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-3.16140753D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24362 0.11163 -0.67952 0.25366 0.07061 Iteration 1 RMS(Cart)= 0.00264933 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 12.06094 -0.00001 -0.00221 0.00049 -0.00172 12.05922 R2 5.72167 0.00003 0.00002 -0.00025 -0.00024 5.72143 R3 5.55491 0.00003 0.00078 0.00021 0.00098 5.55590 R4 5.35825 -0.00012 -0.00010 0.00014 0.00004 5.35829 R5 5.55896 0.00003 0.00031 0.00070 0.00100 5.55997 R6 2.67299 0.00001 0.00010 -0.00003 0.00007 2.67306 R7 2.64414 0.00003 0.00004 0.00005 0.00009 2.64423 R8 2.05191 0.00000 0.00002 -0.00002 0.00000 2.05192 R9 5.46389 0.00003 -0.00018 0.00025 0.00007 5.46396 R10 5.46092 0.00002 0.00021 0.00014 0.00035 5.46128 R11 5.46576 0.00002 0.00050 0.00013 0.00063 5.46639 R12 2.67271 0.00002 0.00001 0.00007 0.00008 2.67278 R13 2.80705 0.00001 0.00001 0.00002 0.00003 2.80708 R14 5.46977 0.00004 0.00001 0.00033 0.00035 5.47012 R15 5.46246 0.00002 -0.00069 0.00034 -0.00035 5.46211 R16 2.64526 0.00001 -0.00007 0.00008 0.00000 2.64527 R17 2.04924 0.00000 0.00002 -0.00002 0.00000 2.04923 R18 5.45132 0.00001 -0.00031 0.00021 -0.00010 5.45122 R19 5.45810 0.00003 -0.00057 0.00038 -0.00019 5.45791 R20 2.68547 0.00001 0.00004 0.00004 0.00008 2.68555 R21 2.05164 0.00000 0.00003 -0.00002 0.00001 2.05165 R22 5.45309 0.00004 -0.00035 0.00030 -0.00005 5.45304 R23 5.45006 0.00003 -0.00053 0.00024 -0.00029 5.44977 R24 2.68265 -0.00002 -0.00009 0.00004 -0.00005 2.68260 R25 3.41528 0.00003 -0.00002 0.00001 -0.00001 3.41527 R26 5.42814 0.00000 0.00018 -0.00005 0.00013 5.42827 R27 5.43266 -0.00001 0.00008 -0.00001 0.00006 5.43272 R28 2.05166 -0.00001 -0.00001 -0.00001 -0.00002 2.05165 R29 5.42690 0.00000 0.00017 -0.00011 0.00006 5.42696 R30 5.43203 0.00000 -0.00014 -0.00003 -0.00017 5.43186 R31 5.41713 -0.00001 -0.00024 -0.00001 -0.00025 5.41688 R32 5.41856 0.00000 -0.00009 -0.00008 -0.00017 5.41839 R33 2.35010 0.00001 -0.00003 0.00002 -0.00002 2.35008 R34 2.62577 0.00001 -0.00003 0.00001 -0.00002 2.62574 R35 5.55827 0.00003 0.00099 0.00000 0.00099 5.55926 R36 5.43802 -0.00003 -0.00034 -0.00032 -0.00065 5.43736 R37 5.56460 0.00002 0.00155 -0.00029 0.00126 5.56586 R38 5.43934 0.00000 -0.00052 0.00002 -0.00051 5.43883 R39 1.85891 0.00001 0.00001 -0.00001 -0.00001 1.85891 R40 5.42976 -0.00002 -0.00064 0.00000 -0.00064 5.42912 R41 7.64820 0.00003 0.00071 0.00080 0.00152 7.64972 R42 5.43269 -0.00001 -0.00008 0.00008 0.00000 5.43269 R43 5.57151 0.00000 0.00053 -0.00021 0.00032 5.57183 R44 5.42908 -0.00001 -0.00017 -0.00009 -0.00026 5.42882 R45 5.57426 -0.00002 0.00009 -0.00041 -0.00031 5.57395 R46 5.41363 -0.00001 0.00008 0.00006 0.00014 5.41378 R47 5.58203 0.00003 0.00113 -0.00019 0.00094 5.58297 R48 5.41386 -0.00001 0.00009 -0.00003 0.00006 5.41392 R49 5.57520 0.00004 0.00125 0.00020 0.00145 5.57664 R50 5.42483 -0.00003 -0.00017 -0.00032 -0.00050 5.42433 R51 5.47522 0.00001 0.00019 0.00007 0.00026 5.47548 R52 7.65360 0.00001 0.00022 -0.00039 -0.00017 7.65343 R53 5.45489 0.00001 0.00023 0.00005 0.00028 5.45517 R54 5.47138 -0.00001 0.00014 -0.00016 -0.00002 5.47135 R55 5.48113 0.00001 0.00017 -0.00004 0.00013 5.48126 A1 1.42319 0.00001 0.00017 0.00080 0.00096 1.42416 A2 1.50330 -0.00001 -0.00028 -0.00007 -0.00035 1.50295 A3 2.65699 0.00004 0.00039 0.00121 0.00161 2.65859 A4 1.50505 0.00000 -0.00015 -0.00011 -0.00027 1.50478 A5 2.05441 0.00001 0.00029 0.00062 0.00091 2.05531 A6 1.26124 0.00002 -0.00004 0.00043 0.00039 1.26164 A7 2.05807 0.00000 -0.00011 0.00011 0.00000 2.05807 A8 1.98854 -0.00002 -0.00041 -0.00043 -0.00083 1.98771 A9 2.12610 -0.00001 -0.00027 -0.00055 -0.00081 2.12529 A10 1.70696 0.00000 0.00073 -0.00025 0.00047 1.70743 A11 2.09746 0.00000 0.00003 -0.00001 0.00002 2.09748 A12 2.07725 0.00000 0.00010 -0.00004 0.00006 2.07731 A13 2.10848 0.00000 -0.00013 0.00005 -0.00008 2.10840 A14 1.22513 -0.00001 0.00003 -0.00049 -0.00046 1.22467 A15 1.20887 0.00001 0.00044 -0.00015 0.00029 1.20916 A16 1.21185 0.00000 0.00040 -0.00011 0.00030 1.21214 A17 1.89960 0.00001 0.00050 -0.00031 0.00019 1.89979 A18 1.89959 -0.00001 -0.00003 -0.00042 -0.00045 1.89914 A19 1.88496 0.00001 0.00043 -0.00005 0.00038 1.88534 A20 2.09586 0.00000 -0.00010 0.00006 -0.00005 2.09581 A21 2.06386 0.00001 0.00005 -0.00003 0.00002 2.06388 A22 2.12346 -0.00001 0.00006 -0.00003 0.00003 2.12349 A23 2.22858 -0.00002 -0.00029 0.00006 -0.00022 2.22835 A24 2.23318 0.00000 0.00020 0.00018 0.00038 2.23356 A25 1.82087 0.00002 0.00007 -0.00025 -0.00018 1.82069 A26 2.09231 0.00000 0.00001 -0.00002 -0.00001 2.09230 A27 2.08443 0.00000 0.00005 -0.00003 0.00001 2.08445 A28 2.10644 0.00000 -0.00006 0.00006 0.00000 2.10644 A29 2.25101 -0.00002 -0.00018 -0.00018 -0.00036 2.25064 A30 2.23618 -0.00001 -0.00041 0.00000 -0.00042 2.23576 A31 1.79594 0.00003 0.00060 0.00019 0.00079 1.79673 A32 2.09930 -0.00001 0.00012 -0.00006 0.00006 2.09937 A33 2.10202 0.00000 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-0.59293 0.00001 0.00023 0.00041 0.00064 -0.59229 D184 2.27756 0.00002 0.00069 0.00014 0.00084 2.27839 D185 -2.42719 -0.00001 -0.00016 0.00024 0.00008 -2.42711 D186 0.44330 0.00000 0.00030 -0.00003 0.00027 0.44357 D187 0.15232 0.00001 0.00054 -0.00001 0.00053 0.15285 D188 1.70360 -0.00001 -0.00003 -0.00029 -0.00032 1.70328 D189 0.57390 0.00000 -0.00025 -0.00013 -0.00038 0.57352 D190 -1.44971 -0.00001 -0.00046 -0.00004 -0.00050 -1.45021 D191 -2.26266 -0.00001 -0.00042 -0.00009 -0.00051 -2.26318 D192 2.40790 0.00001 0.00005 -0.00006 -0.00001 2.40789 D193 0.38429 0.00000 -0.00016 0.00003 -0.00013 0.38416 D194 -0.42866 0.00000 -0.00013 -0.00002 -0.00014 -0.42881 D195 -0.16526 -0.00002 -0.00068 -0.00013 -0.00081 -0.16607 D196 -1.71142 0.00001 -0.00001 0.00005 0.00004 -1.71139 D197 -0.01072 0.00000 -0.00016 0.00014 -0.00002 -0.01074 D198 2.34757 0.00002 0.00017 0.00010 0.00027 2.34784 D199 -2.34897 -0.00003 -0.00022 -0.00004 -0.00026 -2.34923 D200 0.00932 0.00000 0.00011 -0.00007 0.00004 0.00936 D201 1.20044 0.00001 -0.00006 -0.00015 -0.00020 1.20024 D202 -1.67516 0.00000 -0.00048 -0.00003 -0.00050 -1.67566 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.012563 0.001800 NO RMS Displacement 0.002649 0.001200 NO Predicted change in Energy=-7.556931D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.026064 -0.986184 1.694656 2 6 0 0.291990 0.880109 -3.479673 3 52 0 0.897147 0.848449 7.744316 4 6 0 1.182270 0.519528 -4.518064 5 48 0 3.456404 0.539783 6.434677 6 6 0 1.990433 -0.634163 -4.390270 7 48 0 -0.662419 2.804341 6.297165 8 6 0 1.908053 -1.418719 -3.233910 9 48 0 -0.513624 -1.674810 7.641597 10 6 0 1.017258 -1.059908 -2.186365 11 52 0 3.051926 -0.882158 1.694063 12 6 0 0.209476 0.099608 -2.321244 13 52 0 -1.431208 1.543596 1.347544 14 16 0 0.928291 -2.134386 -0.735898 15 52 0 -1.269837 -3.379734 2.811860 16 6 0 1.236708 1.379689 -5.727899 17 52 0 4.975253 2.558183 5.021092 18 8 0 0.557452 2.404058 -5.917221 19 52 0 5.122372 -1.819433 6.319809 20 8 0 2.148962 0.924789 -6.672104 21 48 0 4.070249 -2.665843 3.702256 22 1 0 -0.321801 1.768133 -3.596706 23 48 0 3.928558 1.766332 2.388264 24 1 0 2.668743 -0.901166 -5.193106 25 1 0 2.523785 -2.306450 -3.126552 26 52 0 -3.522800 2.948130 5.952465 27 52 0 0.284378 5.091383 4.808969 28 1 0 -0.477818 0.380267 -1.529052 29 52 0 0.601878 -4.336057 7.625563 30 52 0 -3.354019 -2.149376 7.487382 31 1 0 2.157155 1.517923 -7.456816 32 48 0 0.333009 3.621142 2.252368 33 48 0 -3.464602 1.510407 3.378919 34 48 0 -3.315759 -2.365401 4.544515 35 48 0 0.597948 -4.501501 4.675822 36 48 0 3.037061 4.536628 4.241226 37 48 0 3.323306 -4.016357 6.789255 38 52 0 2.985923 4.238825 1.264431 39 52 0 3.303723 -5.399594 4.141556 40 48 0 -4.475811 0.286873 6.464806 41 52 0 -5.441079 -0.555935 3.775302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.507036 0.000000 3 Te 6.381462 11.240336 0.000000 4 C 6.496296 1.414522 12.270104 0.000000 5 Cd 6.046785 10.412669 2.891405 11.186359 0.000000 6 C 6.403826 2.450901 12.273614 1.414377 10.986660 7 Cd 6.002098 10.010001 2.889983 11.206802 4.702322 8 C 5.293367 2.820757 11.255373 2.435695 9.985724 9 Cd 6.010955 11.439374 2.892691 12.471909 4.703423 10 C 4.006273 2.441788 10.113095 2.821111 9.101143 11 Te 3.027650 6.122939 6.651589 6.637082 4.965776 12 C 4.164137 1.399267 10.116776 2.438991 9.348928 13 Te 2.940053 5.168332 6.842745 6.502641 7.125679 14 S 2.835485 4.125574 8.989567 4.627369 8.059757 15 Te 2.942207 7.756865 6.848538 8.657070 7.129149 16 C 7.883992 2.489296 13.486961 1.485443 12.391963 17 Te 6.937015 9.849461 5.193273 10.466056 2.894661 18 O 8.349658 2.886959 13.754015 2.428887 12.823761 19 Te 6.932438 11.253887 5.196089 11.766675 2.890423 20 O 8.840882 3.693502 14.470869 2.395542 13.177456 21 Cd 4.817379 8.856022 6.225518 9.276889 4.256638 22 H 5.975432 1.085828 11.443358 2.161052 10.789454 23 Cd 4.825650 6.960080 6.222480 7.536178 4.254505 24 H 7.377821 3.428957 13.174847 2.164175 11.743172 25 H 5.588001 3.906375 11.435695 3.423758 10.019377 26 Te 6.797220 10.382416 5.211077 11.733191 7.398780 27 Te 6.833922 9.297122 5.195598 10.426006 5.781153 28 H 3.537425 2.155776 9.386430 3.421912 8.883947 29 Te 6.835852 12.273170 5.194265 13.091266 5.774110 30 Te 6.806883 11.947697 5.208203 13.108459 7.397406 31 H 9.724276 4.438842 15.267948 3.253223 13.986364 32 Cd 4.651098 6.353837 6.177991 7.495332 6.061524 33 Cd 4.610256 7.845352 6.206427 9.216160 7.627587 34 Cd 4.603446 9.377462 6.190003 10.520714 7.607561 35 Cd 4.644551 9.775860 6.174718 10.491887 6.056310 36 Cd 6.786204 8.973173 5.518472 9.813384 4.578410 37 Cd 6.782971 11.773494 5.519486 12.369873 4.571854 38 Te 6.020514 6.406620 7.605692 7.107994 6.374615 39 Te 6.017355 10.324163 7.603258 10.701663 6.368509 40 Cd 6.681458 11.044298 5.551683 12.356838 7.936302 41 Te 5.865480 9.357615 7.609105 10.667956 9.350833 6 7 8 9 10 6 C 0.000000 7 Cd 11.536126 0.000000 8 C 1.399815 10.736989 0.000000 9 Cd 12.333656 4.678934 11.144808 0.000000 10 C 2.446533 9.472276 1.421130 9.965468 0.000000 11 Te 6.181212 6.969589 5.087363 6.979584 4.385111 12 C 2.826853 9.074842 2.454269 10.145424 1.419571 13 Te 7.026576 5.165197 6.396538 7.128478 5.026105 14 S 4.090629 8.739871 2.777081 8.513093 1.807283 15 Te 8.368883 7.124541 7.106047 5.177353 5.966125 16 C 2.532381 12.257181 3.808119 13.825232 4.306072 17 Te 10.376606 5.785525 9.662738 7.410333 8.983526 18 O 3.689960 12.281675 4.861883 14.199504 5.111729 19 Te 11.221395 7.405647 10.087912 5.790724 9.475433 20 O 2.768073 13.402929 4.167883 14.789500 5.034047 21 Cd 8.598973 7.684699 7.371622 6.124740 6.824635 22 H 3.427418 9.953815 3.906391 11.755429 3.432194 23 Cd 7.447633 6.118336 6.770216 7.692330 6.114780 24 H 1.084408 12.524126 2.164476 13.245965 3.434107 25 H 2.162866 11.183851 1.085688 11.206152 2.169664 26 Te 12.255641 2.884661 11.530526 5.768872 10.144805 27 Te 10.968979 2.888203 10.474046 7.378479 9.343993 28 H 3.912532 8.195113 3.440243 9.398160 2.177480 29 Te 12.649599 7.372134 11.320120 2.885626 10.352760 30 Te 13.112500 5.761999 11.965340 2.883893 10.671288 31 H 3.750063 14.098825 5.149646 15.661695 5.976808 32 Cd 8.060975 4.244811 7.614473 7.603136 6.487125 33 Cd 9.732260 4.247665 9.009701 6.084760 7.593812 34 Cd 10.534859 6.069450 9.417447 4.233296 8.110740 35 Cd 9.954363 7.588979 8.589748 4.245185 7.688302 36 Cd 10.116088 4.573166 9.623849 7.921606 8.758695 37 Cd 11.755746 7.915180 10.450574 4.575080 9.727292 38 Te 7.530781 6.379385 7.307850 9.374762 6.622705 39 Te 9.860331 9.363838 8.496633 6.379376 8.006459 40 Cd 12.668595 4.572494 11.735751 4.575146 10.335879 41 Te 11.041289 6.362927 10.192310 6.362384 8.803726 11 12 13 14 15 11 Te 0.000000 12 C 5.016581 0.000000 13 Te 5.109095 4.270475 0.000000 14 S 3.461591 2.832092 4.841024 0.000000 15 Te 5.115172 6.375182 5.139011 4.355370 0.000000 16 C 7.968469 3.781416 7.563501 6.112603 10.092689 17 Te 5.157931 9.092146 7.454333 8.458193 8.896106 18 O 8.657556 4.285164 7.581028 6.897906 10.629586 19 Te 5.153907 10.123590 8.887226 8.214165 7.456580 20 O 8.606577 4.834513 8.804277 6.788750 10.961874 21 Cd 2.872517 7.670453 7.316425 5.463658 5.460674 22 H 6.811631 2.166341 5.072161 4.997660 8.274601 23 Cd 2.874874 6.228082 5.464412 5.829030 7.326987 24 H 6.897847 3.911155 8.097318 4.941326 9.259330 25 H 5.054293 3.434190 7.105094 2.879311 7.127991 26 Te 8.719640 9.513056 5.249073 9.506755 7.414924 27 Te 7.283210 8.704215 5.245140 9.130822 8.841032 28 H 4.943813 1.085685 3.246088 2.988263 5.797277 29 Te 7.287993 10.898077 8.838398 8.652626 5.252581 30 Te 8.729520 10.675466 7.418413 9.271501 5.264798 31 H 9.502610 5.672669 9.507564 7.747271 11.881794 32 Cd 5.289984 5.773594 2.871823 6.512311 7.203777 33 Cd 7.143405 6.926836 2.874417 7.036600 5.389993 34 Cd 7.132496 8.101987 5.390029 6.778502 2.866489 35 Cd 5.292687 8.383320 7.192920 5.916001 2.867287 36 Cd 5.987612 8.411206 6.107132 8.586099 9.124759 37 Cd 5.988141 10.470831 9.117603 8.118242 6.109167 38 Te 5.139398 6.139939 5.175154 6.989491 8.862758 39 Te 5.144011 9.032352 8.856295 6.331968 5.173527 40 Cd 8.988517 9.958999 6.085665 9.322926 6.088209 41 Te 8.750378 8.338248 5.136253 7.963122 5.128481 16 17 18 19 20 16 C 0.000000 17 Te 11.441432 0.000000 18 O 1.243610 11.797771 0.000000 19 Te 13.056800 4.568570 13.726663 0.000000 20 O 1.389483 12.140294 2.300215 13.607415 0.000000 21 Cd 10.645333 5.463406 11.427073 2.945328 11.145014 22 H 2.668674 10.146398 2.561694 11.867895 4.034101 23 Cd 8.559653 2.941833 8.986219 5.453435 9.271755 24 H 2.745729 11.028006 3.988283 11.807232 2.406599 25 H 4.691609 9.800941 5.817490 9.809362 4.811688 26 Te 12.709990 8.557827 12.563198 9.879453 13.987228 27 Te 11.212011 5.335391 11.061078 8.570192 12.355251 28 H 4.644218 8.796799 4.942019 9.889663 5.800644 29 Te 14.539179 8.569727 15.127397 5.336034 15.313173 30 Te 14.428192 9.880307 14.687299 8.562785 15.499172 31 H 1.963539 12.834407 2.390531 14.481915 0.983691 32 Cd 8.338192 5.508733 8.262800 8.311554 9.498116 33 Cd 10.249563 8.661738 10.168272 9.668133 11.527277 34 Cd 11.843697 9.654516 12.132495 8.640127 12.903529 35 Cd 11.968033 8.313793 12.645195 5.510589 12.673819 36 Cd 10.610890 2.877329 10.671943 7.004894 11.529739 37 Cd 13.789502 7.005705 14.502628 2.878106 14.387571 38 Te 7.754166 4.571049 7.799998 8.174580 8.641292 39 Te 12.150612 8.178863 13.023748 4.568350 12.580403 40 Cd 13.508856 9.826788 13.532583 9.827648 14.726607 41 Te 11.774987 10.943020 11.776627 10.938805 12.998060 21 22 23 24 25 21 Cd 0.000000 22 H 9.603390 0.000000 23 Cd 4.625022 7.340669 0.000000 24 H 9.176370 4.314742 8.135100 0.000000 25 H 7.010944 4.992057 6.998152 2.503294 0.000000 26 Te 9.707447 10.140289 8.344034 13.318260 12.107863 27 Te 8.702424 9.059074 5.495072 11.901149 11.077697 28 H 7.571676 2.495137 6.056624 4.996820 4.333599 29 Te 5.496504 12.808343 8.702601 13.430885 11.109501 30 Te 8.349471 12.140768 9.714407 14.093490 12.133789 31 H 12.070158 4.594374 10.006257 3.352327 5.788906 32 Cd 7.456227 6.170420 4.048057 9.018980 8.298713 33 Cd 8.620881 7.655258 7.463626 10.812641 9.630697 34 Cd 7.439944 9.608818 8.613986 11.522999 9.641007 35 Cd 4.046522 10.420603 7.457320 10.707303 8.330914 36 Cd 7.296133 8.965472 3.450040 10.895498 10.068531 37 Cd 3.451286 12.434441 7.292088 12.397978 10.093872 38 Te 7.402243 6.377775 2.874854 8.259534 7.895247 39 Te 2.872967 11.153539 7.403712 10.381473 7.937332 40 Cd 9.454383 10.985625 9.457294 13.724540 12.153757 41 Te 9.742813 9.271181 9.752277 12.096311 10.683583 26 27 28 29 30 26 Te 0.000000 27 Te 4.516162 0.000000 28 H 8.475785 7.933855 0.000000 29 Te 8.536487 9.844320 10.354537 0.000000 30 Te 5.326258 8.534660 9.796311 4.522144 0.000000 31 H 14.632710 12.912257 6.586026 16.253188 16.344760 32 Cd 5.386179 2.949607 5.045775 9.605235 8.619654 33 Cd 2.948487 5.378037 5.855448 8.291645 5.503245 34 Cd 5.500800 8.284597 7.244364 5.359498 2.951033 35 Cd 8.608565 9.598931 7.968023 2.954380 5.390307 36 Cd 6.963004 2.864847 7.932579 9.803489 9.802350 37 Cd 9.801707 9.803445 10.147565 2.864925 6.968477 38 Te 8.124471 4.537505 5.889781 10.939666 10.942080 39 Te 10.934592 10.937206 8.936590 4.535348 8.129206 40 Cd 2.872806 6.963082 8.938368 6.964321 2.870434 41 Te 4.549539 8.108115 7.324384 8.101306 4.546913 31 32 33 34 35 31 H 0.000000 32 Cd 10.100460 0.000000 33 Cd 12.207267 4.488448 0.000000 34 Cd 13.750089 7.376052 4.050019 0.000000 35 Cd 13.633250 8.480605 7.370842 4.460635 0.000000 36 Cd 12.113257 3.479305 7.223102 9.385537 9.371548 37 Cd 15.327711 9.373186 9.394211 7.200118 3.482749 38 Te 9.173348 2.897500 7.316051 9.699791 9.681597 39 Te 13.553188 9.683380 9.702574 7.292890 2.900557 40 Cd 15.470077 7.210182 3.470198 3.473874 7.202224 41 Te 13.718401 7.287482 2.886754 2.895314 7.269682 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.929050 0.000000 38 Te 2.992091 9.939092 0.000000 39 Te 9.940299 2.987313 10.063696 0.000000 40 Cd 8.913358 8.913433 9.916617 9.912343 0.000000 41 Te 9.901017 9.893072 10.015416 10.003336 2.979178 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.876542 0.032321 2.518490 2 6 0 -5.613641 0.833895 5.210111 3 52 0 1.632841 0.072540 -3.348743 4 6 0 -6.414151 -0.096994 5.912608 5 48 0 -0.021760 -2.273681 -3.005576 6 6 0 -5.899671 -1.374959 6.232885 7 48 0 0.015663 2.427563 -2.912160 8 6 0 -4.596593 -1.717350 5.853098 9 48 0 3.723927 0.039747 -1.350257 10 6 0 -3.788666 -0.787077 5.144960 11 52 0 -2.104967 -2.538421 1.494324 12 6 0 -4.311736 0.493600 4.826455 13 52 0 -2.169965 2.563038 1.765867 14 16 0 -2.101729 -1.274046 4.716739 15 52 0 1.897938 -0.059415 3.493389 16 6 0 -7.790517 0.308349 6.297127 17 52 0 -2.838214 -2.556315 -3.611191 18 8 0 -8.312438 1.411345 6.057209 19 52 0 0.775213 -4.891175 -2.073851 20 8 0 -8.476397 -0.690448 6.977301 21 48 0 -0.017659 -4.349558 0.710563 22 1 0 -6.025228 1.810774 4.974895 23 48 0 -3.678302 -1.991910 -0.848931 24 1 0 -6.522299 -2.080128 6.772338 25 1 0 -4.192367 -2.695575 6.094752 26 52 0 0.792230 4.985189 -1.827370 27 52 0 -2.803066 2.776102 -3.436563 28 1 0 -3.701488 1.213573 4.289846 29 52 0 4.991505 -2.253118 -0.140771 30 52 0 5.015885 2.268115 -0.053315 31 1 0 -9.381301 -0.386481 7.214788 32 48 0 -3.577912 2.051552 -0.684324 33 48 0 -0.018398 4.268887 0.915506 34 48 0 3.184152 2.185251 2.258932 35 48 0 3.138964 -2.274069 2.160536 36 48 0 -3.881118 0.124972 -3.565629 37 48 0 3.186293 -4.436048 -0.569510 38 52 0 -5.648651 0.079504 -1.151841 39 52 0 2.321306 -5.056320 2.221745 40 48 0 3.204822 4.474751 -0.353646 41 52 0 2.328494 4.944300 2.454747 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0100780 0.0095651 0.0080696 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3885.4187054169 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15801 LenP2D= 42037. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7603 S= 0.5052 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) = -1160.85511062 A.U. after 11 cycles Convg = 0.6726D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7603 S= 0.5052 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7603, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15801 LenP2D= 42037. 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 0.000055162 -0.000063332 -0.000081437 2 6 0.000006754 -0.000018671 -0.000015758 3 52 -0.000016879 0.000021177 0.000023323 4 6 -0.000025216 0.000005531 0.000037316 5 48 -0.000017097 -0.000019029 -0.000011518 6 6 0.000005693 0.000016821 0.000009689 7 48 -0.000007702 -0.000037602 -0.000008533 8 6 0.000010158 -0.000031354 0.000017424 9 48 0.000025926 0.000030097 -0.000034129 10 6 -0.000019060 0.000048339 -0.000058841 11 52 0.000066897 0.000001294 0.000014814 12 6 -0.000005684 0.000007339 0.000001346 13 52 0.000019122 0.000005503 -0.000013574 14 16 -0.000044298 0.000041331 0.000102461 15 52 -0.000021443 -0.000012846 -0.000011104 16 6 -0.000000170 -0.000026414 0.000005475 17 52 0.000010652 0.000038935 -0.000007186 18 8 -0.000004517 0.000017352 -0.000001811 19 52 0.000021497 -0.000017594 -0.000029443 20 8 0.000004688 0.000004057 -0.000003256 21 48 -0.000010841 -0.000007690 0.000019329 22 1 0.000013958 0.000012528 0.000001376 23 48 -0.000035414 -0.000001512 -0.000006946 24 1 -0.000005782 0.000005950 -0.000003842 25 1 -0.000004458 0.000005933 -0.000005196 26 52 -0.000027336 -0.000000469 0.000002266 27 52 0.000032621 0.000039010 -0.000027228 28 1 0.000004098 0.000003160 -0.000003271 29 52 0.000016661 -0.000037503 -0.000008173 30 52 -0.000047343 0.000008296 0.000012740 31 1 -0.000001463 0.000009752 -0.000006864 32 48 -0.000035449 0.000030890 0.000052852 33 48 0.000024636 -0.000002878 0.000020776 34 48 0.000004119 0.000003446 0.000011615 35 48 -0.000009929 0.000013618 0.000015958 36 48 0.000006477 -0.000028765 -0.000014410 37 48 -0.000016011 -0.000016860 -0.000002372 38 52 0.000006975 -0.000017911 0.000012274 39 52 -0.000001219 -0.000007289 -0.000005095 40 48 0.000013984 -0.000015903 -0.000001342 41 52 0.000007233 -0.000006735 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102461 RMS 0.000024823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000107004 RMS 0.000011615 Search for a local minimum. Step number 62 out of a maximum of 100 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 51 52 53 54 55 56 57 58 59 60 61 62 DE= -1.49D-06 DEPred=-7.56D-07 R= 1.97D+00 SS= 1.41D+00 RLast= 1.06D-02 DXNew= 5.0454D+00 3.1932D-02 Trust test= 1.97D+00 RLast= 1.06D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 -1 0 1 -1 1 -1 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00144 0.00188 0.00276 0.00402 0.00460 Eigenvalues --- 0.00701 0.00863 0.00900 0.00975 0.01169 Eigenvalues --- 0.01324 0.01372 0.01406 0.01518 0.01645 Eigenvalues --- 0.01654 0.01760 0.01829 0.01881 0.02100 Eigenvalues --- 0.02128 0.02295 0.02365 0.02473 0.02535 Eigenvalues --- 0.02692 0.02813 0.02856 0.02885 0.02905 Eigenvalues --- 0.02952 0.03766 0.03977 0.04115 0.04582 Eigenvalues --- 0.04806 0.05019 0.05366 0.05558 0.05629 Eigenvalues --- 0.05829 0.05905 0.06199 0.06276 0.06345 Eigenvalues --- 0.06448 0.06488 0.06614 0.06645 0.06724 Eigenvalues --- 0.06802 0.06859 0.07004 0.07121 0.07217 Eigenvalues --- 0.07378 0.07487 0.07553 0.07578 0.07677 Eigenvalues --- 0.07742 0.07810 0.07958 0.08153 0.08220 Eigenvalues --- 0.08271 0.08381 0.08482 0.08546 0.08689 Eigenvalues --- 0.08869 0.09018 0.09457 0.09928 0.10086 Eigenvalues --- 0.10690 0.11000 0.11436 0.11598 0.12268 Eigenvalues --- 0.13036 0.13540 0.14092 0.14160 0.14578 Eigenvalues --- 0.15159 0.15632 0.15882 0.16051 0.16104 Eigenvalues --- 0.16324 0.17773 0.21104 0.21967 0.22443 Eigenvalues --- 0.23369 0.24757 0.25421 0.25472 0.25829 Eigenvalues --- 0.25910 0.27714 0.27806 0.28751 0.28990 Eigenvalues --- 0.29443 0.33666 0.37001 0.37138 0.37213 Eigenvalues --- 0.37256 0.38220 0.43095 0.44607 0.55033 Eigenvalues --- 0.63039 0.84707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-1.83788292D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54927 -0.37840 -0.42545 0.25997 -0.00539 Iteration 1 RMS(Cart)= 0.00185007 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 12.05922 -0.00001 -0.00166 0.00081 -0.00085 12.05837 R2 5.72143 0.00002 0.00028 -0.00009 0.00019 5.72162 R3 5.55590 0.00001 0.00067 0.00020 0.00086 5.55676 R4 5.35829 -0.00011 -0.00076 -0.00047 -0.00124 5.35705 R5 5.55997 0.00001 0.00058 0.00019 0.00077 5.56074 R6 2.67306 -0.00003 -0.00003 0.00006 0.00003 2.67309 R7 2.64423 -0.00001 0.00004 -0.00001 0.00002 2.64425 R8 2.05192 0.00000 0.00000 0.00000 0.00000 2.05192 R9 5.46396 0.00002 0.00021 0.00009 0.00030 5.46427 R10 5.46128 0.00001 0.00027 0.00006 0.00033 5.46161 R11 5.46639 0.00000 0.00044 -0.00003 0.00041 5.46681 R12 2.67278 -0.00001 0.00008 -0.00009 -0.00001 2.67277 R13 2.80708 0.00000 0.00000 0.00005 0.00004 2.80712 R14 5.47012 0.00002 0.00029 0.00015 0.00044 5.47056 R15 5.46211 0.00003 -0.00015 0.00027 0.00011 5.46222 R16 2.64527 -0.00001 0.00003 -0.00008 -0.00005 2.64522 R17 2.04923 0.00000 -0.00001 0.00000 0.00000 2.04923 R18 5.45122 0.00001 -0.00003 0.00010 0.00008 5.45130 R19 5.45791 0.00004 -0.00007 0.00031 0.00023 5.45815 R20 2.68555 -0.00001 0.00002 0.00002 0.00005 2.68559 R21 2.05165 -0.00001 0.00000 -0.00001 -0.00001 2.05165 R22 5.45304 0.00003 0.00009 0.00017 0.00026 5.45330 R23 5.44977 0.00003 -0.00012 0.00017 0.00005 5.44982 R24 2.68260 0.00000 0.00001 -0.00009 -0.00008 2.68252 R25 3.41527 0.00003 0.00004 0.00009 0.00013 3.41540 R26 5.42827 0.00000 0.00003 -0.00006 -0.00003 5.42824 R27 5.43272 -0.00001 -0.00002 -0.00002 -0.00005 5.43268 R28 2.05165 -0.00001 -0.00001 -0.00002 -0.00003 2.05162 R29 5.42696 -0.00001 0.00003 -0.00013 -0.00009 5.42686 R30 5.43186 0.00000 -0.00012 -0.00008 -0.00020 5.43166 R31 5.41688 0.00000 -0.00016 0.00006 -0.00011 5.41677 R32 5.41839 0.00000 -0.00005 -0.00005 -0.00010 5.41829 R33 2.35008 0.00001 -0.00001 0.00001 0.00000 2.35009 R34 2.62574 0.00001 0.00000 0.00001 0.00001 2.62575 R35 5.55926 -0.00001 0.00064 -0.00009 0.00056 5.55981 R36 5.43736 -0.00001 -0.00040 -0.00014 -0.00054 5.43683 R37 5.56586 -0.00002 0.00066 -0.00031 0.00035 5.56621 R38 5.43883 0.00001 -0.00022 0.00014 -0.00008 5.43875 R39 1.85891 0.00001 -0.00001 0.00002 0.00001 1.85891 R40 5.42912 0.00000 -0.00047 0.00011 -0.00036 5.42876 R41 7.64972 0.00001 0.00090 0.00027 0.00117 7.65089 R42 5.43269 -0.00002 -0.00008 -0.00001 -0.00009 5.43259 R43 5.57183 -0.00001 0.00012 -0.00022 -0.00010 5.57173 R44 5.42882 0.00000 -0.00017 0.00007 -0.00010 5.42872 R45 5.57395 -0.00003 -0.00029 -0.00029 -0.00058 5.57337 R46 5.41378 0.00000 0.00007 0.00007 0.00014 5.41391 R47 5.58297 -0.00001 0.00062 -0.00031 0.00032 5.58329 R48 5.41392 -0.00001 0.00000 0.00001 0.00002 5.41394 R49 5.57664 0.00000 0.00099 -0.00006 0.00093 5.57758 R50 5.42433 -0.00002 -0.00034 -0.00011 -0.00045 5.42388 R51 5.47548 0.00000 0.00022 0.00002 0.00024 5.47572 R52 7.65343 0.00000 0.00011 -0.00049 -0.00038 7.65305 R53 5.45517 0.00000 0.00027 0.00003 0.00030 5.45548 R54 5.47135 -0.00001 0.00001 -0.00009 -0.00008 5.47127 R55 5.48126 0.00001 0.00001 0.00008 0.00009 5.48135 A1 1.42416 0.00000 0.00024 0.00038 0.00062 1.42477 A2 1.50295 -0.00001 -0.00011 -0.00030 -0.00041 1.50255 A3 2.65859 0.00002 0.00056 0.00072 0.00128 2.65988 A4 1.50478 0.00000 0.00003 -0.00014 -0.00010 1.50468 A5 2.05531 0.00000 0.00029 0.00025 0.00053 2.05585 A6 1.26164 0.00002 0.00014 0.00026 0.00041 1.26205 A7 2.05807 0.00000 -0.00003 0.00013 0.00009 2.05816 A8 1.98771 -0.00001 -0.00049 -0.00022 -0.00071 1.98701 A9 2.12529 -0.00001 -0.00021 -0.00040 -0.00061 2.12468 A10 1.70743 0.00000 0.00028 0.00020 0.00048 1.70792 A11 2.09748 0.00000 0.00001 0.00000 0.00001 2.09749 A12 2.07731 -0.00001 0.00002 -0.00001 0.00002 2.07732 A13 2.10840 0.00001 -0.00003 0.00000 -0.00003 2.10837 A14 1.22467 -0.00001 -0.00013 -0.00022 -0.00035 1.22432 A15 1.20916 0.00001 0.00011 0.00005 0.00017 1.20933 A16 1.21214 0.00000 0.00007 -0.00002 0.00006 1.21220 A17 1.89979 0.00000 0.00017 -0.00001 0.00016 1.89996 A18 1.89914 -0.00001 -0.00022 -0.00022 -0.00044 1.89870 A19 1.88534 0.00000 0.00010 0.00004 0.00014 1.88548 A20 2.09581 0.00001 -0.00001 0.00001 0.00000 2.09582 A21 2.06388 0.00000 -0.00002 0.00004 0.00003 2.06391 A22 2.12349 -0.00001 0.00003 -0.00006 -0.00003 2.12346 A23 2.22835 -0.00001 -0.00027 -0.00002 -0.00029 2.22806 A24 2.23356 0.00000 0.00009 0.00022 0.00030 2.23387 A25 1.82069 0.00001 0.00016 -0.00019 -0.00003 1.82066 A26 2.09230 0.00000 -0.00001 -0.00001 -0.00002 2.09228 A27 2.08445 -0.00001 0.00000 0.00000 -0.00001 2.08444 A28 2.10644 0.00001 0.00001 0.00001 0.00002 2.10647 A29 2.25064 -0.00001 -0.00019 -0.00008 -0.00027 2.25038 A30 2.23576 0.00000 -0.00031 -0.00007 -0.00037 2.23538 A31 1.79673 0.00001 0.00050 0.00015 0.00065 1.79738 A32 2.09937 -0.00002 0.00001 -0.00001 0.00000 2.09937 A33 2.10202 0.00001 0.00002 -0.00003 -0.00001 2.10201 A34 2.08180 0.00001 -0.00003 0.00004 0.00001 2.08180 A35 2.23461 0.00001 -0.00010 0.00010 0.00000 2.23461 A36 2.24694 0.00000 -0.00030 -0.00008 -0.00038 2.24655 A37 1.80152 -0.00001 0.00042 -0.00002 0.00040 1.80192 A38 2.08619 0.00002 -0.00001 0.00005 0.00004 2.08622 A39 2.06274 -0.00004 -0.00005 -0.00014 -0.00019 2.06254 A40 2.13395 0.00003 0.00006 0.00009 0.00016 2.13411 A41 1.91009 -0.00001 -0.00023 -0.00046 -0.00069 1.90941 A42 1.91384 -0.00002 -0.00052 -0.00056 -0.00108 1.91276 A43 1.87040 0.00002 0.00027 -0.00006 0.00022 1.87062 A44 2.09522 -0.00001 0.00001 -0.00005 -0.00004 2.09518 A45 2.09119 0.00000 -0.00005 0.00003 -0.00003 2.09116 A46 2.09676 0.00001 0.00004 0.00003 0.00007 2.09683 A47 1.85540 0.00001 0.00004 0.00018 0.00022 1.85563 A48 1.83099 0.00000 0.00000 0.00031 0.00031 1.83130 A49 1.79288 -0.00001 -0.00014 -0.00010 -0.00024 1.79264 A50 2.05203 0.00004 -0.00067 0.00019 -0.00048 2.05154 A51 1.82969 0.00000 0.00004 0.00021 0.00025 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-0.59229 0.00000 0.00001 0.00023 0.00024 -0.59205 D184 2.27839 0.00000 0.00047 0.00013 0.00060 2.27899 D185 -2.42711 0.00000 -0.00028 0.00011 -0.00016 -2.42727 D186 0.44357 0.00000 0.00018 0.00001 0.00019 0.44376 D187 0.15285 0.00000 0.00047 0.00001 0.00048 0.15333 D188 1.70328 0.00000 -0.00015 -0.00007 -0.00022 1.70306 D189 0.57352 0.00000 -0.00018 0.00006 -0.00012 0.57340 D190 -1.45021 0.00000 -0.00027 -0.00001 -0.00028 -1.45049 D191 -2.26318 0.00000 -0.00027 -0.00007 -0.00034 -2.26352 D192 2.40789 0.00000 0.00005 0.00009 0.00014 2.40803 D193 0.38416 0.00000 -0.00005 0.00003 -0.00002 0.38414 D194 -0.42881 0.00000 -0.00004 -0.00004 -0.00008 -0.42889 D195 -0.16607 -0.00001 -0.00057 -0.00030 -0.00087 -0.16694 D196 -1.71139 0.00000 0.00010 -0.00018 -0.00007 -1.71146 D197 -0.01074 0.00000 -0.00010 -0.00003 -0.00013 -0.01088 D198 2.34784 0.00001 0.00022 0.00006 0.00028 2.34812 D199 -2.34923 -0.00002 -0.00034 -0.00015 -0.00049 -2.34972 D200 0.00936 -0.00001 -0.00002 -0.00006 -0.00008 0.00928 D201 1.20024 0.00000 0.00022 -0.00006 0.00016 1.20040 D202 -1.67566 0.00000 -0.00026 -0.00004 -0.00030 -1.67596 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.008102 0.001800 NO RMS Displacement 0.001849 0.001200 NO Predicted change in Energy=-4.859642D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.026583 -0.988521 1.694250 2 6 0 0.291848 0.880877 -3.478223 3 52 0 0.897205 0.850228 7.742254 4 6 0 1.182874 0.521113 -4.516281 5 48 0 3.456230 0.540015 6.432175 6 6 0 1.990726 -0.632842 -4.388961 7 48 0 -0.662830 2.805246 6.294076 8 6 0 1.907300 -1.418452 -3.233424 9 48 0 -0.513135 -1.673596 7.641383 10 6 0 1.015810 -1.060401 -2.186178 11 52 0 3.052573 -0.885363 1.692096 12 6 0 0.208301 0.099311 -2.320573 13 52 0 -1.431725 1.541129 1.346676 14 16 0 0.925895 -2.136367 -0.736789 15 52 0 -1.269880 -3.381324 2.813480 16 6 0 1.238401 1.382380 -5.725308 17 52 0 4.975206 2.558024 5.017691 18 8 0 0.559462 2.407042 -5.914200 19 52 0 5.122482 -1.819134 6.318547 20 8 0 2.151327 0.928231 -6.669231 21 48 0 4.069509 -2.667981 3.701919 22 1 0 -0.321687 1.769130 -3.594865 23 48 0 3.927348 1.763873 2.385691 24 1 0 2.669575 -0.899221 -5.191546 25 1 0 2.522744 -2.306425 -3.126454 26 52 0 -3.523460 2.948455 5.950874 27 52 0 0.284558 5.091880 4.805390 28 1 0 -0.479571 0.379367 -1.528688 29 52 0 0.602972 -4.334751 7.627921 30 52 0 -3.353734 -2.147820 7.489344 31 1 0 2.160214 1.522057 -7.453415 32 48 0 0.331701 3.619874 2.250131 33 48 0 -3.464624 1.508926 3.378412 34 48 0 -3.315225 -2.366007 4.546145 35 48 0 0.597960 -4.501765 4.678102 36 48 0 3.036852 4.535546 4.236939 37 48 0 3.324086 -4.016087 6.790166 38 52 0 2.984591 4.235685 1.260587 39 52 0 3.303273 -5.401237 4.143552 40 48 0 -4.475715 0.287334 6.465034 41 52 0 -5.441019 -0.557430 3.776301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.506315 0.000000 3 Te 6.381013 11.236837 0.000000 4 C 6.495129 1.414539 12.266279 0.000000 5 Cd 6.045398 10.408914 2.891565 11.182003 0.000000 6 C 6.402330 2.450913 12.270356 1.414371 10.982726 7 Cd 6.002196 10.005621 2.890159 11.202130 4.702871 8 C 5.291872 2.820731 11.253120 2.435657 9.982915 9 Cd 6.010741 11.437612 2.892909 12.470044 4.702990 10 C 4.005179 2.441734 10.111297 2.821077 9.099065 11 Te 3.027749 6.121553 6.652991 6.634598 4.966184 12 C 4.163557 1.399279 10.114294 2.439025 9.346329 13 Te 2.940510 5.165877 6.841394 6.500063 7.124369 14 S 2.834831 4.125680 8.989702 4.627396 8.059756 15 Te 2.942617 7.758278 6.848000 8.658545 7.127971 16 C 7.882863 2.489349 13.482389 1.485466 12.386797 17 Te 6.936290 9.845163 5.193256 10.460756 2.894894 18 O 8.348792 2.887002 13.749053 2.428899 12.818347 19 Te 6.931250 11.251747 5.196673 11.763961 2.890483 20 O 8.839474 3.693566 14.466160 2.395587 13.171952 21 Cd 4.816282 8.855482 6.226205 9.275871 4.256954 22 H 5.975004 1.085828 11.439420 2.161078 10.785403 23 Cd 4.823871 6.955719 6.221679 7.530857 4.253683 24 H 7.376149 3.428966 13.171372 2.164165 11.738872 25 H 5.586313 3.906345 11.433969 3.423717 10.017036 26 Te 6.798634 10.379756 5.210938 11.730426 7.399210 27 Te 6.834985 9.292516 5.195394 10.420769 5.781471 28 H 3.537604 2.155757 9.384433 3.421919 8.882099 29 Te 6.836514 12.273794 5.194579 13.091881 5.773581 30 Te 6.808349 11.947837 5.207949 13.108739 7.397139 31 H 9.722920 4.438925 15.262860 3.253282 13.980475 32 Cd 4.651818 6.349625 6.176904 7.490737 6.061164 33 Cd 4.611091 7.843403 6.205042 9.214184 7.626432 34 Cd 4.604177 9.377831 6.189010 10.521212 7.606226 35 Cd 4.644645 9.777126 6.174334 10.493241 6.055248 36 Cd 6.785448 8.967462 5.517871 9.806720 4.578123 37 Cd 6.782923 11.773468 5.520621 12.369589 4.572055 38 Te 6.019153 6.400150 7.604637 7.100453 6.373832 39 Te 6.017295 10.325943 7.603988 10.703412 6.368648 40 Cd 6.682729 11.043112 5.551252 12.355710 7.936036 41 Te 5.866467 9.357489 7.608111 10.667995 9.349817 6 7 8 9 10 6 C 0.000000 7 Cd 11.532089 0.000000 8 C 1.399788 10.733986 0.000000 9 Cd 12.332139 4.679495 11.143834 0.000000 10 C 2.446532 9.469729 1.421154 9.964669 0.000000 11 Te 6.178231 6.971588 5.084937 6.980659 4.384068 12 C 2.826892 9.071556 2.454282 10.144172 1.419530 13 Te 7.024019 5.163909 6.394179 7.127525 5.023887 14 S 4.090576 8.739373 2.777003 8.513444 1.807350 15 Te 8.370236 7.124374 7.107206 5.176644 5.967214 16 C 2.532377 12.251727 3.808092 13.822999 4.306062 17 Te 10.371781 5.785994 9.659467 7.410280 8.981400 18 O 3.689954 12.275772 4.861854 14.197038 5.111708 19 Te 11.218998 7.406438 10.086531 5.790618 9.474744 20 O 2.768099 13.397387 4.167881 14.787242 5.034066 21 Cd 8.597991 7.685736 7.371258 6.124443 6.824886 22 H 3.427435 9.948923 3.906366 11.753395 3.432134 23 Cd 7.442489 6.117979 6.766257 7.691319 6.111919 24 H 1.084406 12.519885 2.164464 13.244371 3.434116 25 H 2.162833 11.181389 1.085684 11.205506 2.169688 26 Te 12.253331 2.884701 11.528849 5.769162 10.143348 27 Te 10.964467 2.888326 10.470924 7.379082 9.341697 28 H 3.912556 8.192320 3.440266 9.397126 2.177473 29 Te 12.650512 7.372988 11.321435 2.885761 10.354146 30 Te 13.113067 5.762160 11.966128 2.883922 10.671978 31 H 3.750093 14.092895 5.149649 15.659244 5.976834 32 Cd 8.057015 4.243372 7.611610 7.602643 6.484891 33 Cd 9.730370 4.246362 9.007968 6.083803 7.592127 34 Cd 10.535326 6.068964 9.417766 4.232215 8.110896 35 Cd 9.955902 7.589030 8.591475 4.244303 7.689988 36 Cd 10.110032 4.573117 9.619371 7.921244 8.755322 37 Cd 11.755725 7.916577 10.451189 4.575598 9.728257 38 Te 7.523809 6.378546 7.302462 9.373806 6.618520 39 Te 9.862258 9.364886 8.498888 6.379271 8.008796 40 Cd 12.667706 4.572439 11.735104 4.575050 10.335217 41 Te 11.041196 6.362222 10.191927 6.361504 8.803111 11 12 13 14 15 11 Te 0.000000 12 C 5.016072 0.000000 13 Te 5.110392 4.268166 0.000000 14 S 3.462261 2.832237 4.839750 0.000000 15 Te 5.115753 6.376388 5.138896 4.356117 0.000000 16 C 7.965662 3.781481 7.560935 6.112656 10.094317 17 Te 5.158780 9.089487 7.453804 8.458621 8.895814 18 O 8.655130 4.285218 7.578585 6.898001 10.631278 19 Te 5.153688 10.122451 8.886423 8.215215 7.455752 20 O 8.603090 4.834592 8.801628 6.788763 10.963517 21 Cd 2.872503 7.670544 7.316239 5.465075 5.459602 22 H 6.810575 2.166334 5.069812 4.997796 8.276057 23 Cd 2.874849 6.225030 5.463408 5.828419 7.325793 24 H 6.894303 3.911192 8.094709 4.941236 9.260701 25 H 5.051591 3.434189 7.102844 2.879123 7.128971 26 Te 8.722360 9.511072 5.249244 9.506682 7.415387 27 Te 7.285735 8.701202 5.245585 9.130970 8.841899 28 H 4.944597 1.085671 3.244072 2.988537 5.798431 29 Te 7.289228 10.899046 8.838552 8.654799 5.253137 30 Te 8.731704 10.675774 7.418547 9.272789 5.265708 31 H 9.499072 5.672763 9.504946 7.747301 11.883510 32 Cd 5.292609 5.770695 2.871773 6.512224 7.204110 33 Cd 7.144938 6.925014 2.874311 7.035602 5.389860 34 Cd 7.133495 8.102150 5.389795 6.778586 2.866432 35 Cd 5.293366 8.384699 7.192677 5.918082 2.867234 36 Cd 5.988550 8.407250 6.106417 8.585367 9.124199 37 Cd 5.988779 10.471399 9.117674 8.120328 6.109132 38 Te 5.139645 6.135315 5.174155 6.987902 8.861761 39 Te 5.144473 9.034367 8.856589 6.334748 5.173284 40 Cd 8.990621 9.958024 6.085677 9.322981 6.088536 41 Te 8.751717 8.337744 5.136289 7.962325 5.128333 16 17 18 19 20 16 C 0.000000 17 Te 11.434941 0.000000 18 O 1.243612 11.791006 0.000000 19 Te 13.053361 4.568745 13.723040 0.000000 20 O 1.389487 12.133205 2.300214 13.603608 0.000000 21 Cd 10.643928 5.464675 11.425674 2.945512 11.143290 22 H 2.668752 10.141773 2.561771 11.865512 4.034183 23 Cd 8.553612 2.942126 8.980229 5.452857 9.265212 24 H 2.745698 11.022568 3.988255 11.804459 2.406598 25 H 4.691573 9.798191 5.817454 9.808371 4.811675 26 Te 12.706736 8.558656 12.559592 9.880152 13.983975 27 Te 11.205615 5.335511 11.054119 8.570722 12.348592 28 H 4.644253 8.795238 4.942041 9.889161 5.800694 29 Te 14.539535 8.569719 15.127548 5.335613 15.313554 30 Te 14.428342 9.880550 14.687235 8.563004 15.499452 31 H 1.963569 12.826765 2.390562 14.477760 0.983694 32 Cd 8.332833 5.508998 8.257066 8.311824 9.492681 33 Cd 10.247545 8.661326 10.166244 9.667407 11.525243 34 Cd 11.844351 9.653998 12.133178 8.639177 12.904256 35 Cd 11.969305 8.313617 12.646342 5.509889 12.675163 36 Cd 10.602982 2.877045 10.663658 7.004635 11.521346 37 Cd 13.788786 7.006197 14.501747 2.878065 14.386696 38 Te 7.745532 4.570878 7.791197 8.174006 8.632241 39 Te 12.152183 8.179811 13.025210 4.568544 12.581948 40 Cd 13.507579 9.827041 13.531135 9.827718 14.725398 41 Te 11.775317 10.942798 11.777082 10.938120 12.998462 21 22 23 24 25 21 Cd 0.000000 22 H 9.602792 0.000000 23 Cd 4.625365 7.336306 0.000000 24 H 9.175077 4.314758 8.129488 0.000000 25 H 7.010698 4.992028 6.994568 2.503275 0.000000 26 Te 9.708519 10.137223 8.344358 13.315848 12.106537 27 Te 8.703962 9.053866 5.495498 11.896232 11.075132 28 H 7.572299 2.495086 6.054763 4.996843 4.333617 29 Te 5.496226 12.808719 8.702050 13.431771 11.111086 30 Te 8.349832 12.140655 9.714050 14.094120 12.134798 31 H 12.068277 4.594485 9.999462 3.352325 5.788894 32 Cd 7.457615 6.165724 4.048678 9.014789 8.296346 33 Cd 8.620578 7.653257 7.462690 10.810724 9.629058 34 Cd 7.438965 9.609197 8.612685 11.523537 9.641276 35 Cd 4.045658 10.421701 7.456420 10.708869 8.332791 36 Cd 7.296810 8.959352 3.449967 10.888889 10.064613 37 Cd 3.451133 12.434198 7.291863 12.397769 10.094774 38 Te 7.402550 6.371090 2.874804 8.252061 7.890414 39 Te 2.872776 11.155160 7.403941 10.383341 7.939778 40 Cd 9.454604 10.984227 9.456885 13.723663 12.153298 41 Te 9.742181 9.271166 9.751335 12.096314 10.683095 26 27 28 29 30 26 Te 0.000000 27 Te 4.517456 0.000000 28 H 8.474038 7.931722 0.000000 29 Te 8.537272 9.845275 10.355593 0.000000 30 Te 5.326135 8.535458 9.796550 4.522985 0.000000 31 H 14.629208 12.905039 6.586092 16.253428 16.344959 32 Cd 5.385960 2.949301 5.043661 9.605742 8.619634 33 Cd 2.948434 5.378679 5.853723 8.291696 5.503076 34 Cd 5.500920 8.285272 7.244419 5.359624 2.951527 35 Cd 8.608823 9.599607 7.969364 2.954548 5.390735 36 Cd 6.963772 2.864919 7.929786 9.803301 9.802301 37 Cd 9.802966 9.804751 10.148456 2.864933 6.969401 38 Te 8.124683 4.537497 5.886566 10.939260 10.941705 39 Te 10.935632 10.938747 8.938657 4.535399 8.129870 40 Cd 2.872754 6.964071 8.937406 6.964843 2.870196 41 Te 4.549398 8.109005 7.323691 8.101417 4.546734 31 32 33 34 35 31 H 0.000000 32 Cd 10.094707 0.000000 33 Cd 12.205223 4.487895 0.000000 34 Cd 13.750888 7.375806 4.049818 0.000000 35 Cd 13.634544 8.480977 7.370359 4.460033 0.000000 36 Cd 12.104296 3.479038 7.222650 9.384877 9.371010 37 Cd 15.326619 9.374124 9.394276 7.199920 3.482594 38 Te 9.163908 2.897628 7.315242 9.698706 9.680829 39 Te 13.554639 9.684820 9.702588 7.292408 2.900605 40 Cd 15.468786 7.209888 3.470134 3.474059 7.202137 41 Te 13.718948 7.287205 2.886915 2.895274 7.269133 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.929273 0.000000 38 Te 2.991875 9.938976 0.000000 39 Te 9.940793 2.987247 10.063960 0.000000 40 Cd 8.913494 8.914148 9.916244 9.912707 0.000000 41 Te 9.900751 9.893066 10.014672 10.002998 2.979048 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.876279 0.029852 2.518854 2 6 0 -5.615110 0.830718 5.206156 3 52 0 1.631433 0.075207 -3.348569 4 6 0 -6.416029 -0.100955 5.907182 5 48 0 -0.021460 -2.272393 -3.005256 6 6 0 -5.901118 -1.378631 6.227895 7 48 0 0.013137 2.429395 -2.910464 8 6 0 -4.597236 -1.719952 5.850006 9 48 0 3.723308 0.042111 -1.350598 10 6 0 -3.788933 -0.788908 5.143265 11 52 0 -2.103772 -2.541673 1.495239 12 6 0 -4.312369 0.491476 4.824366 13 52 0 -2.170396 2.561041 1.767229 14 16 0 -2.101041 -1.274922 4.717441 15 52 0 1.899006 -0.060104 3.492863 16 6 0 -7.793287 0.303274 6.289763 17 52 0 -2.837988 -2.556390 -3.611005 18 8 0 -8.315638 1.405967 6.049373 19 52 0 0.777030 -4.890019 -2.075020 20 8 0 -8.479502 -0.696218 6.968586 21 48 0 -0.014483 -4.349983 0.710282 22 1 0 -6.027034 1.807363 4.970557 23 48 0 -3.676753 -1.993239 -0.847774 24 1 0 -6.524053 -2.084377 6.766236 25 1 0 -4.192653 -2.697926 6.092056 26 52 0 0.789691 4.986972 -1.825445 27 52 0 -2.805865 2.776129 -3.435278 28 1 0 -3.701859 1.212064 4.288912 29 52 0 4.992917 -2.251044 -0.143473 30 52 0 5.015170 2.271009 -0.054406 31 1 0 -9.384975 -0.392977 7.204840 32 48 0 -3.578695 2.050895 -0.682980 33 48 0 -0.019883 4.268114 0.917017 34 48 0 3.183791 2.185443 2.258652 35 48 0 3.141006 -2.273261 2.158544 36 48 0 -3.882020 0.124124 -3.563822 37 48 0 3.188627 -4.434870 -0.571591 38 52 0 -5.648273 0.077180 -1.149393 39 52 0 2.325422 -5.056167 2.219915 40 48 0 3.202859 4.476580 -0.352749 41 52 0 2.327190 4.944044 2.456059 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0100801 0.0095661 0.0080683 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3885.6458804504 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15803 LenP2D= 42044. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7604 S= 0.5052 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) = -1160.85511087 A.U. after 10 cycles Convg = 0.6719D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7603 S= 0.5052 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7603, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15803 LenP2D= 42044. 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 0.000028256 -0.000048631 -0.000060400 2 6 0.000015238 -0.000020535 -0.000028976 3 52 -0.000011057 -0.000000030 0.000001787 4 6 -0.000034823 0.000017264 0.000037376 5 48 -0.000014881 -0.000001508 0.000000028 6 6 0.000003849 0.000022379 -0.000004338 7 48 -0.000002255 -0.000033471 0.000009548 8 6 -0.000000702 -0.000033972 0.000035240 9 48 0.000032804 0.000043731 -0.000011021 10 6 0.000012709 -0.000005230 -0.000064428 11 52 0.000038839 -0.000000816 0.000012009 12 6 -0.000007283 0.000022139 -0.000006141 13 52 0.000028556 -0.000010347 0.000000208 14 16 -0.000037990 0.000058802 0.000079541 15 52 -0.000002923 0.000002761 -0.000012386 16 6 -0.000001964 -0.000014708 0.000007759 17 52 0.000002094 -0.000002581 -0.000011778 18 8 -0.000003797 0.000010646 0.000000185 19 52 0.000015299 -0.000015659 -0.000041357 20 8 0.000001391 -0.000002210 0.000003177 21 48 0.000009094 0.000009397 0.000024528 22 1 0.000013495 0.000011104 -0.000001749 23 48 -0.000017663 0.000007726 0.000003676 24 1 -0.000004521 0.000005219 -0.000003695 25 1 -0.000002868 0.000005630 -0.000001939 26 52 -0.000006231 0.000013990 -0.000005643 27 52 0.000014963 0.000029394 -0.000017235 28 1 0.000002148 0.000002531 0.000003132 29 52 -0.000001008 -0.000024996 -0.000031040 30 52 -0.000021120 -0.000021422 -0.000016556 31 1 -0.000003429 0.000010209 -0.000001747 32 48 -0.000021660 0.000027436 0.000035054 33 48 0.000002566 -0.000010505 0.000017369 34 48 -0.000014230 0.000008635 0.000039142 35 48 -0.000013821 -0.000002593 0.000028557 36 48 0.000000591 -0.000012013 -0.000009001 37 48 -0.000018685 -0.000010525 0.000006098 38 52 0.000001339 -0.000015079 0.000004188 39 52 -0.000002565 -0.000012532 -0.000007436 40 48 0.000009049 -0.000009353 -0.000003029 41 52 0.000013196 -0.000000276 -0.000008705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079541 RMS 0.000020937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000096839 RMS 0.000010372 Search for a local minimum. Step number 63 out of a maximum of 100 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 51 52 53 54 55 56 57 58 59 60 61 62 63 DE= -2.41D-07 DEPred=-4.86D-07 R= 4.95D-01 Trust test= 4.95D-01 RLast= 9.36D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 -1 0 1 -1 1 ITU= -1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00138 0.00196 0.00299 0.00398 0.00461 Eigenvalues --- 0.00699 0.00766 0.00920 0.00962 0.01140 Eigenvalues --- 0.01345 0.01368 0.01407 0.01418 0.01601 Eigenvalues --- 0.01646 0.01726 0.01838 0.01894 0.02023 Eigenvalues --- 0.02088 0.02297 0.02369 0.02475 0.02531 Eigenvalues --- 0.02687 0.02808 0.02862 0.02877 0.02902 Eigenvalues --- 0.02933 0.03763 0.03977 0.04122 0.04572 Eigenvalues --- 0.04621 0.04903 0.05386 0.05480 0.05630 Eigenvalues --- 0.05790 0.05897 0.06208 0.06275 0.06344 Eigenvalues --- 0.06450 0.06468 0.06603 0.06655 0.06728 Eigenvalues --- 0.06797 0.06857 0.07006 0.07045 0.07201 Eigenvalues --- 0.07353 0.07398 0.07503 0.07589 0.07697 Eigenvalues --- 0.07751 0.07771 0.07951 0.08022 0.08167 Eigenvalues --- 0.08241 0.08304 0.08405 0.08534 0.08682 Eigenvalues --- 0.08875 0.09019 0.09457 0.09934 0.10169 Eigenvalues --- 0.10684 0.11022 0.11413 0.11595 0.12284 Eigenvalues --- 0.13023 0.13530 0.14084 0.14135 0.14571 Eigenvalues --- 0.15165 0.15623 0.15865 0.16050 0.16098 Eigenvalues --- 0.16327 0.17809 0.21133 0.22021 0.22663 Eigenvalues --- 0.23494 0.24693 0.25143 0.25479 0.25844 Eigenvalues --- 0.26567 0.27703 0.27749 0.28849 0.29007 Eigenvalues --- 0.29531 0.33672 0.37015 0.37150 0.37208 Eigenvalues --- 0.37260 0.38288 0.43016 0.44658 0.55015 Eigenvalues --- 0.62976 0.84712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-1.14602029D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61824 -0.58103 -0.19014 0.14493 0.00800 Iteration 1 RMS(Cart)= 0.00088958 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 12.05837 -0.00001 -0.00084 0.00024 -0.00060 12.05777 R2 5.72162 0.00001 0.00051 -0.00022 0.00030 5.72191 R3 5.55676 -0.00001 0.00039 -0.00007 0.00032 5.55708 R4 5.35705 -0.00008 -0.00135 -0.00043 -0.00179 5.35527 R5 5.56074 0.00000 0.00048 0.00019 0.00067 5.56141 R6 2.67309 -0.00005 0.00002 -0.00012 -0.00010 2.67299 R7 2.64425 -0.00001 0.00002 -0.00002 0.00000 2.64425 R8 2.05192 0.00000 0.00000 -0.00001 -0.00001 2.05191 R9 5.46427 0.00000 0.00034 -0.00011 0.00023 5.46450 R10 5.46161 0.00000 0.00015 -0.00001 0.00013 5.46174 R11 5.46681 -0.00001 0.00013 -0.00015 -0.00002 5.46678 R12 2.67277 0.00000 -0.00002 0.00008 0.00006 2.67284 R13 2.80712 -0.00001 0.00002 -0.00004 -0.00002 2.80710 R14 5.47056 0.00001 0.00031 -0.00003 0.00028 5.47084 R15 5.46222 0.00002 0.00025 0.00009 0.00035 5.46257 R16 2.64522 0.00001 -0.00003 0.00008 0.00005 2.64527 R17 2.04923 0.00000 0.00000 -0.00001 -0.00001 2.04922 R18 5.45130 0.00000 0.00013 -0.00001 0.00012 5.45142 R19 5.45815 0.00003 0.00031 0.00015 0.00045 5.45860 R20 2.68559 -0.00002 0.00001 -0.00001 0.00000 2.68559 R21 2.05165 0.00000 -0.00001 -0.00001 -0.00002 2.05163 R22 5.45330 0.00002 0.00031 0.00002 0.00033 5.45363 R23 5.44982 0.00002 0.00020 0.00010 0.00030 5.45012 R24 2.68252 0.00001 -0.00008 0.00011 0.00004 2.68256 R25 3.41540 0.00002 0.00014 -0.00005 0.00010 3.41549 R26 5.42824 0.00000 -0.00009 0.00002 -0.00007 5.42817 R27 5.43268 -0.00001 -0.00008 0.00000 -0.00008 5.43259 R28 2.05162 0.00000 -0.00002 0.00000 -0.00001 2.05161 R29 5.42686 0.00000 -0.00008 -0.00004 -0.00011 5.42675 R30 5.43166 0.00000 -0.00010 -0.00005 -0.00015 5.43151 R31 5.41677 0.00000 -0.00001 0.00003 0.00002 5.41679 R32 5.41829 -0.00001 -0.00003 -0.00009 -0.00013 5.41816 R33 2.35009 0.00001 0.00001 0.00001 0.00002 2.35011 R34 2.62575 0.00000 0.00001 -0.00002 -0.00001 2.62574 R35 5.55981 -0.00002 0.00017 -0.00012 0.00005 5.55986 R36 5.43683 0.00000 -0.00023 -0.00002 -0.00025 5.43658 R37 5.56621 -0.00003 -0.00017 -0.00028 -0.00045 5.56576 R38 5.43875 0.00002 0.00015 0.00008 0.00023 5.43898 R39 1.85891 0.00001 0.00001 -0.00002 0.00000 1.85891 R40 5.42876 0.00001 -0.00011 0.00008 -0.00003 5.42873 R41 7.65089 0.00001 0.00079 0.00035 0.00114 7.65204 R42 5.43259 -0.00001 -0.00010 0.00000 -0.00009 5.43250 R43 5.57173 0.00000 -0.00018 -0.00004 -0.00022 5.57151 R44 5.42872 0.00001 -0.00005 0.00009 0.00004 5.42876 R45 5.57337 -0.00002 -0.00040 -0.00017 -0.00057 5.57280 R46 5.41391 0.00000 0.00004 0.00008 0.00012 5.41403 R47 5.58329 -0.00002 0.00008 -0.00030 -0.00022 5.58307 R48 5.41394 -0.00001 -0.00006 -0.00002 -0.00008 5.41386 R49 5.57758 -0.00003 0.00038 -0.00017 0.00021 5.57779 R50 5.42388 0.00000 -0.00029 -0.00002 -0.00031 5.42357 R51 5.47572 0.00000 0.00021 -0.00003 0.00018 5.47590 R52 7.65305 0.00000 0.00007 -0.00039 -0.00032 7.65272 R53 5.45548 -0.00001 0.00018 -0.00011 0.00007 5.45555 R54 5.47127 -0.00001 -0.00008 -0.00008 -0.00017 5.47111 R55 5.48135 0.00001 0.00003 0.00009 0.00012 5.48147 A1 1.42477 0.00000 0.00001 0.00039 0.00041 1.42518 A2 1.50255 -0.00001 -0.00005 -0.00019 -0.00024 1.50231 A3 2.65988 0.00001 0.00026 0.00062 0.00089 2.66076 A4 1.50468 0.00000 0.00010 -0.00016 -0.00005 1.50462 A5 2.05585 0.00000 0.00010 0.00031 0.00041 2.05625 A6 1.26205 0.00001 0.00018 0.00023 0.00040 1.26245 A7 2.05816 0.00000 -0.00003 0.00008 0.00005 2.05821 A8 1.98701 0.00000 -0.00022 -0.00008 -0.00031 1.98670 A9 2.12468 0.00000 -0.00005 -0.00038 -0.00043 2.12425 A10 1.70792 0.00000 0.00003 0.00000 0.00002 1.70794 A11 2.09749 0.00000 0.00001 -0.00002 -0.00001 2.09748 A12 2.07732 -0.00001 -0.00001 -0.00003 -0.00004 2.07729 A13 2.10837 0.00001 0.00000 0.00005 0.00005 2.10842 A14 1.22432 -0.00001 -0.00007 -0.00023 -0.00030 1.22402 A15 1.20933 0.00000 -0.00001 0.00008 0.00007 1.20940 A16 1.21220 0.00000 -0.00008 0.00003 -0.00005 1.21215 A17 1.89996 0.00000 0.00006 -0.00002 0.00004 1.89999 A18 1.89870 -0.00001 -0.00017 -0.00018 -0.00035 1.89835 A19 1.88548 0.00000 -0.00006 0.00008 0.00002 1.88550 A20 2.09582 0.00001 0.00000 0.00006 0.00006 2.09588 A21 2.06391 -0.00001 0.00003 -0.00006 -0.00004 2.06387 A22 2.12346 -0.00001 -0.00003 0.00000 -0.00003 2.12344 A23 2.22806 -0.00001 -0.00022 0.00004 -0.00017 2.22789 A24 2.23387 0.00000 -0.00002 0.00016 0.00014 2.23400 A25 1.82066 0.00000 0.00022 -0.00020 0.00002 1.82068 A26 2.09228 0.00000 -0.00001 0.00000 -0.00001 2.09227 A27 2.08444 -0.00001 -0.00001 -0.00002 -0.00003 2.08441 A28 2.10647 0.00000 0.00002 0.00002 0.00004 2.10651 A29 2.25038 0.00000 -0.00010 -0.00005 -0.00015 2.25022 A30 2.23538 0.00000 -0.00018 -0.00003 -0.00020 2.23518 A31 1.79738 0.00000 0.00028 0.00008 0.00036 1.79774 A32 2.09937 -0.00002 -0.00002 -0.00007 -0.00009 2.09928 A33 2.10201 0.00001 -0.00001 0.00006 0.00005 2.10206 A34 2.08180 0.00001 0.00003 0.00001 0.00004 2.08184 A35 2.23461 0.00001 0.00003 0.00012 0.00015 2.23475 A36 2.24655 0.00001 -0.00010 -0.00003 -0.00014 2.24642 A37 1.80192 -0.00002 0.00009 -0.00009 0.00000 1.80192 A38 2.08622 0.00001 0.00006 0.00003 0.00009 2.08631 A39 2.06254 -0.00002 -0.00018 0.00000 -0.00018 2.06237 A40 2.13411 0.00001 0.00013 -0.00004 0.00009 2.13419 A41 1.90941 0.00000 -0.00009 -0.00036 -0.00045 1.90896 A42 1.91276 -0.00001 -0.00028 -0.00057 -0.00084 1.91192 A43 1.87062 0.00001 0.00024 -0.00003 0.00022 1.87083 A44 2.09518 -0.00001 -0.00004 0.00001 -0.00004 2.09514 A45 2.09116 0.00000 0.00000 0.00002 0.00002 2.09117 A46 2.09683 0.00000 0.00004 -0.00002 0.00002 2.09685 A47 1.85563 0.00001 0.00012 0.00015 0.00027 1.85590 A48 1.83130 0.00000 -0.00014 0.00029 0.00015 1.83145 A49 1.79264 -0.00001 -0.00015 -0.00009 -0.00025 1.79240 A50 2.05154 0.00010 -0.00002 0.00026 0.00024 2.05179 A51 1.82995 0.00001 -0.00001 0.00025 0.00025 1.83019 A52 1.85261 0.00000 -0.00017 0.00018 0.00001 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2.27914 D185 -2.42727 0.00001 -0.00026 0.00033 0.00007 -2.42720 D186 0.44376 0.00000 0.00008 -0.00004 0.00004 0.44380 D187 0.15333 -0.00001 0.00039 -0.00023 0.00016 0.15350 D188 1.70306 0.00000 0.00000 -0.00021 -0.00021 1.70285 D189 0.57340 0.00001 -0.00005 -0.00003 -0.00008 0.57332 D190 -1.45049 0.00001 -0.00004 0.00006 0.00002 -1.45047 D191 -2.26352 0.00001 -0.00004 0.00002 -0.00002 -2.26354 D192 2.40803 0.00000 0.00001 -0.00007 -0.00006 2.40797 D193 0.38414 0.00000 0.00003 0.00001 0.00004 0.38418 D194 -0.42889 0.00000 0.00002 -0.00002 0.00000 -0.42889 D195 -0.16694 0.00000 -0.00070 0.00014 -0.00056 -0.16750 D196 -1.71146 0.00000 -0.00022 0.00012 -0.00010 -1.71156 D197 -0.01088 0.00000 -0.00007 0.00004 -0.00003 -0.01090 D198 2.34812 0.00000 0.00019 -0.00005 0.00014 2.34826 D199 -2.34972 -0.00001 -0.00037 0.00002 -0.00035 -2.35007 D200 0.00928 0.00000 -0.00012 -0.00007 -0.00018 0.00909 D201 1.20040 0.00000 0.00038 -0.00034 0.00003 1.20044 D202 -1.67596 0.00000 -0.00001 -0.00003 -0.00004 -1.67600 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004688 0.001800 NO RMS Displacement 0.000890 0.001200 YES Predicted change in Energy=-2.612339D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.028682 -0.988449 1.694219 2 6 0 0.292124 0.881637 -3.478092 3 52 0 0.896256 0.850486 7.742270 4 6 0 1.182200 0.521174 -4.516651 5 48 0 3.455642 0.539876 6.432721 6 6 0 1.989729 -0.633080 -4.389620 7 48 0 -0.663470 2.805395 6.293473 8 6 0 1.906803 -1.418394 -3.233811 9 48 0 -0.513620 -1.673554 7.640681 10 6 0 1.016127 -1.059654 -2.186108 11 52 0 3.054851 -0.885901 1.692468 12 6 0 0.209026 0.100403 -2.320187 13 52 0 -1.430187 1.541083 1.346694 14 16 0 0.926673 -2.135536 -0.736565 15 52 0 -1.268701 -3.381311 2.813190 16 6 0 1.237239 1.382112 -5.725922 17 52 0 4.975199 2.558222 5.019039 18 8 0 0.558693 2.407101 -5.914519 19 52 0 5.122202 -1.819312 6.319714 20 8 0 2.149179 0.927252 -6.670445 21 48 0 4.069926 -2.668511 3.703187 22 1 0 -0.321002 1.770193 -3.594543 23 48 0 3.927761 1.763666 2.386967 24 1 0 2.667843 -0.899919 -5.192668 25 1 0 2.521973 -2.306563 -3.126990 26 52 0 -3.524143 2.948297 5.949952 27 52 0 0.284825 5.092618 4.805803 28 1 0 -0.478111 0.380995 -1.527863 29 52 0 0.602578 -4.334863 7.628383 30 52 0 -3.354363 -2.147892 7.488719 31 1 0 2.157733 1.520918 -7.454751 32 48 0 0.331902 3.620539 2.250932 33 48 0 -3.463589 1.508510 3.377808 34 48 0 -3.314554 -2.366288 4.545442 35 48 0 0.598132 -4.501823 4.678676 36 48 0 3.037087 4.535526 4.237616 37 48 0 3.323865 -4.016498 6.791213 38 52 0 2.985152 4.235263 1.261396 39 52 0 3.303478 -5.401716 4.144670 40 48 0 -4.476027 0.286965 6.463816 41 52 0 -5.440114 -0.557966 3.774688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.506308 0.000000 3 Te 6.380696 11.236657 0.000000 4 C 6.494958 1.414487 12.266677 0.000000 5 Cd 6.044273 10.409076 2.891687 11.182918 0.000000 6 C 6.401959 2.450941 12.271080 1.414405 10.983979 7 Cd 6.002121 10.004873 2.890229 11.201917 4.703089 8 C 5.291283 2.820816 11.253594 2.435704 9.983766 9 Cd 6.010314 11.437016 2.892896 12.469698 4.702497 10 C 4.004629 2.441724 10.111167 2.820998 9.099118 11 Te 3.027906 6.123034 6.653922 6.636252 4.966233 12 C 4.163362 1.399277 10.113751 2.438969 9.345965 13 Te 2.940681 5.165248 6.840515 6.499508 7.123301 14 S 2.833886 4.125767 8.989321 4.627359 8.059292 15 Te 2.942972 7.758165 6.847698 8.658110 7.127140 16 C 7.882808 2.489268 13.482992 1.485456 12.388029 17 Te 6.935512 9.845982 5.193277 10.462590 2.895043 18 O 8.348867 2.886915 13.749360 2.428892 12.819251 19 Te 6.930331 11.252634 5.197125 11.765556 2.890668 20 O 8.839345 3.693488 14.467276 2.395574 13.173833 21 Cd 4.815622 8.856980 6.226533 9.277866 4.256930 22 H 5.975231 1.085825 11.439008 2.161006 10.785302 23 Cd 4.822536 6.956633 6.221189 7.532718 4.253080 24 H 7.375786 3.428958 13.172511 2.164172 11.740669 25 H 5.585516 3.906420 11.434629 3.423777 10.018086 26 Te 6.799397 10.378969 5.210867 11.729892 7.399389 27 Te 6.835710 9.292756 5.195418 10.421685 5.781730 28 H 3.537517 2.155759 9.383212 3.421862 8.880910 29 Te 6.836823 12.274446 5.194907 13.092704 5.773444 30 Te 6.809224 11.947630 5.207909 13.108518 7.396985 31 H 9.722831 4.438805 15.264018 3.253242 13.982450 32 Cd 4.652380 6.350187 6.176284 7.491946 6.060990 33 Cd 4.611424 7.842303 6.204012 9.213071 7.625385 34 Cd 4.604904 9.377326 6.188559 10.520445 7.605469 35 Cd 4.644896 9.777942 6.174277 10.494079 6.054813 36 Cd 6.784811 8.967601 5.517724 9.807794 4.578089 37 Cd 6.782820 11.774625 5.521352 12.371135 4.572354 38 Te 6.017907 6.400152 7.604073 7.101473 6.373371 39 Te 6.017136 10.327404 7.604438 10.705089 6.368740 40 Cd 6.683422 11.042212 5.550983 12.354798 7.935761 41 Te 5.866975 9.355951 7.607563 10.666109 9.349057 6 7 8 9 10 6 C 0.000000 7 Cd 11.532174 0.000000 8 C 1.399817 10.733864 0.000000 9 Cd 12.331970 4.679573 11.143525 0.000000 10 C 2.446494 9.469051 1.421155 9.964075 0.000000 11 Te 6.179822 6.972863 5.086236 6.981090 4.385195 12 C 2.826915 9.070467 2.454363 10.143374 1.419550 13 Te 7.023397 5.163037 6.393359 7.126588 5.022846 14 S 4.090510 8.738580 2.776902 8.512704 1.807401 15 Te 8.369624 7.124184 7.106553 5.176026 5.966867 16 C 2.532379 12.251705 3.808118 13.822759 4.305972 17 Te 10.374020 5.786178 9.661162 7.409998 8.982061 18 O 3.689971 12.275479 4.861894 14.196657 5.111623 19 Te 11.220934 7.406929 10.088081 5.790396 9.475545 20 O 2.768072 13.397820 4.167883 14.787259 5.033973 21 Cd 8.600216 7.686238 7.373184 6.123945 6.826265 22 H 3.427440 9.947953 3.906447 11.752734 3.432147 23 Cd 7.444628 6.117629 6.767785 7.690375 6.112427 24 H 1.084402 12.520320 2.164513 13.244435 3.434106 25 H 2.162883 11.181426 1.085675 11.205279 2.169704 26 Te 12.252991 2.884766 11.528429 5.769169 10.142643 27 Te 10.965678 2.888566 10.471842 7.379372 9.341952 28 H 3.912574 8.190566 3.440331 9.395990 2.177500 29 Te 12.651473 7.373476 11.322282 2.885934 10.354817 30 Te 13.112929 5.762341 11.965981 2.884078 10.671819 31 H 3.750062 14.093357 5.149646 15.659274 5.976723 32 Cd 8.058448 4.242330 7.612724 7.602087 6.485344 33 Cd 9.729235 4.245430 9.006741 6.082757 7.590816 34 Cd 10.534455 6.068786 9.416892 4.231503 8.110231 35 Cd 9.956792 7.589113 8.592300 4.243651 7.690807 36 Cd 10.111411 4.573185 9.620235 7.920924 8.755258 37 Cd 11.757485 7.917373 10.452718 4.575727 9.729381 38 Te 7.524998 6.377990 7.302983 9.372875 6.618042 39 Te 9.864072 9.365399 8.500561 6.378991 8.010257 40 Cd 12.666868 4.572428 11.734255 4.574856 10.334327 41 Te 11.039208 6.361823 10.190024 6.360879 8.801467 11 12 13 14 15 11 Te 0.000000 12 C 5.017262 0.000000 13 Te 5.111299 4.267154 0.000000 14 S 3.462793 2.832366 4.838625 0.000000 15 Te 5.116267 6.376329 5.138740 4.355730 0.000000 16 C 7.967440 3.781406 7.560578 6.112608 10.093877 17 Te 5.159049 9.089638 7.453164 8.458659 8.895510 18 O 8.656843 4.285131 7.578315 6.897983 10.630992 19 Te 5.153310 10.122870 8.885774 8.215446 7.455145 20 O 8.605003 4.834523 8.801317 6.788676 10.962890 21 Cd 2.872466 7.671666 7.316077 5.465849 5.459040 22 H 6.812026 2.166359 5.069379 4.997944 8.276180 23 Cd 2.874805 6.225169 5.462538 5.828101 7.325003 24 H 6.896018 3.911211 8.094171 4.941181 9.259991 25 H 5.052665 3.434260 7.101958 2.878952 7.128116 26 Te 8.724128 9.510114 5.249275 9.506032 7.415540 27 Te 7.287563 8.701016 5.245960 9.131047 8.842591 28 H 4.945440 1.085665 3.242735 2.988729 5.798682 29 Te 7.289997 10.899565 8.838466 8.655312 5.253287 30 Te 8.733108 10.675543 7.418589 9.272687 5.266107 31 H 9.501012 5.672660 9.504684 7.747205 11.882883 32 Cd 5.294746 5.770753 2.871714 6.512395 7.204440 33 Cd 7.145882 6.923729 2.874231 7.034312 5.389497 34 Cd 7.134446 8.101669 5.389839 6.777968 2.866441 35 Cd 5.294129 8.385462 7.192558 5.918792 2.867168 36 Cd 5.989154 8.406725 6.105789 8.584835 9.123875 37 Cd 5.989174 10.472282 9.117592 8.121083 6.108992 38 Te 5.139747 6.134466 5.173113 6.986864 8.860898 39 Te 5.144676 9.035669 8.856563 6.335897 5.172977 40 Cd 8.991968 9.957070 6.085629 9.322187 6.088535 41 Te 8.752577 8.336290 5.136211 7.960911 5.128006 16 17 18 19 20 16 C 0.000000 17 Te 11.437209 0.000000 18 O 1.243622 11.792839 0.000000 19 Te 13.055244 4.569045 13.724600 0.000000 20 O 1.389481 12.136329 2.300222 13.606128 0.000000 21 Cd 10.646114 5.465320 11.427636 2.945274 11.145897 22 H 2.668613 10.142215 2.561603 11.866150 4.034045 23 Cd 8.555901 2.942150 8.982166 5.452607 9.268207 24 H 2.745661 11.025497 3.988228 11.806952 2.406531 25 H 4.691622 9.800114 5.817510 9.810139 4.811716 26 Te 12.706287 8.559063 12.558986 9.880592 13.983763 27 Te 11.206791 5.335563 11.054967 8.571284 12.350318 28 H 4.644175 8.794364 4.941946 9.888849 5.800621 29 Te 14.540428 8.569895 15.128325 5.335505 15.314643 30 Te 14.428114 9.880710 14.686960 8.563101 15.499272 31 H 1.963524 12.830025 2.390515 14.480370 0.983691 32 Cd 8.334289 5.509187 8.258236 8.312277 9.494591 33 Cd 10.246544 8.660755 10.165312 9.666696 11.524253 34 Cd 11.843573 9.653760 12.132521 8.638639 12.903329 35 Cd 11.970163 8.313771 12.647157 5.509635 12.676086 36 Cd 10.604506 2.876913 10.664825 7.004770 11.523620 37 Cd 13.790491 7.006743 14.503256 2.878186 14.388773 38 Te 7.747146 4.570846 7.792537 8.173827 8.634575 39 Te 12.153939 8.180451 13.026847 4.568609 12.583916 40 Cd 13.506682 9.827087 13.530210 9.827673 14.724542 41 Te 11.773382 10.942475 11.775315 10.937581 12.996308 21 22 23 24 25 21 Cd 0.000000 22 H 9.604124 0.000000 23 Cd 4.625671 7.336926 0.000000 24 H 9.177689 4.314707 8.132216 0.000000 25 H 7.012737 4.992099 6.996194 2.503388 0.000000 26 Te 9.709087 10.136342 8.344405 13.315684 12.106195 27 Te 8.705048 9.053802 5.495787 11.897843 11.076187 28 H 7.572847 2.495139 6.053873 4.996855 4.333669 29 Te 5.496035 12.809323 8.701801 13.432926 11.111981 30 Te 8.349933 12.140485 9.713779 14.094041 12.134653 31 H 12.070931 4.594287 10.002567 3.352266 5.788938 32 Cd 7.458821 6.166007 4.049283 9.016559 8.297530 33 Cd 8.620164 7.652320 7.461831 10.809627 9.627780 34 Cd 7.438500 9.608911 8.612007 11.522590 9.640271 35 Cd 4.045488 10.422530 7.456186 10.709848 8.333592 36 Cd 7.297295 8.959160 3.449842 10.890852 10.065632 37 Cd 3.451026 12.435222 7.291938 12.399872 10.096418 38 Te 7.402781 6.370821 2.874754 8.253830 7.891005 39 Te 2.872762 11.156547 7.404184 10.385378 7.941521 40 Cd 9.454587 10.983386 9.456479 13.722871 12.152447 41 Te 9.741683 9.269907 9.750529 12.094187 10.681085 26 27 28 29 30 26 Te 0.000000 27 Te 4.518343 0.000000 28 H 8.472725 7.930749 0.000000 29 Te 8.537645 9.846081 10.355870 0.000000 30 Te 5.326141 8.536200 9.796267 4.523243 0.000000 31 H 14.628985 12.906820 6.585978 16.254526 16.344745 32 Cd 5.385512 2.948999 5.042822 9.606178 8.619615 33 Cd 2.948318 5.379182 5.852348 8.291327 5.502799 34 Cd 5.501036 8.286048 7.244170 5.359453 2.951638 35 Cd 8.608924 9.600396 7.970028 2.954431 5.390691 36 Cd 6.964275 2.864983 7.928272 9.803465 9.802468 37 Cd 9.803637 9.805794 10.148891 2.864893 6.969715 38 Te 8.124639 4.537581 5.884686 10.939023 10.941374 39 Te 10.936095 10.939853 8.939675 4.535338 8.129999 40 Cd 2.872774 6.964842 8.936392 6.964893 2.870032 41 Te 4.549352 8.109699 7.322579 8.101237 4.546675 31 32 33 34 35 31 H 0.000000 32 Cd 10.096650 0.000000 33 Cd 12.204251 4.487345 0.000000 34 Cd 13.749942 7.375873 4.049646 0.000000 35 Cd 13.635462 8.481602 7.369799 4.459526 0.000000 36 Cd 12.106716 3.478813 7.222249 9.384728 9.371057 37 Cd 15.328742 9.374984 9.393964 7.199672 3.482523 38 Te 9.166434 2.897724 7.314413 9.698026 9.680513 39 Te 13.556628 9.685948 9.702190 7.291967 2.900667 40 Cd 15.467900 7.209527 3.469964 3.474036 7.201826 41 Te 13.716753 7.286830 2.886951 2.895185 7.268536 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.929737 0.000000 38 Te 2.991779 9.939072 0.000000 39 Te 9.941246 2.987212 10.064092 0.000000 40 Cd 8.913647 8.914330 9.915816 9.912629 0.000000 41 Te 9.900550 9.892835 10.013829 10.002460 2.979057 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.876994 0.027949 2.518386 2 6 0 -5.615953 0.826714 5.206072 3 52 0 1.631167 0.077346 -3.348468 4 6 0 -6.415435 -0.105105 5.908436 5 48 0 -0.018985 -2.272286 -3.004836 6 6 0 -5.899151 -1.382094 6.229827 7 48 0 0.010211 2.429761 -2.910208 8 6 0 -4.595183 -1.722534 5.851335 9 48 0 3.722755 0.046118 -1.350187 10 6 0 -3.788288 -0.791222 5.143339 11 52 0 -2.101546 -2.545399 1.495367 12 6 0 -4.313144 0.488415 4.823688 13 52 0 -2.173273 2.558192 1.766635 14 16 0 -2.100104 -1.276067 4.717125 15 52 0 1.898692 -0.058409 3.492655 16 6 0 -7.792804 0.298145 6.291610 17 52 0 -2.835207 -2.559430 -3.611231 18 8 0 -8.316394 1.400112 6.050533 19 52 0 0.782412 -4.889276 -2.074735 20 8 0 -8.477563 -0.701363 6.971864 21 48 0 -0.009311 -4.350261 0.710453 22 1 0 -6.029055 1.802715 4.969885 23 48 0 -3.674181 -1.997133 -0.847864 24 1 0 -6.521090 -2.087918 6.769209 25 1 0 -4.189511 -2.699935 6.093838 26 52 0 0.784437 4.988168 -1.825309 27 52 0 -2.809222 2.773198 -3.436195 28 1 0 -3.703707 1.209107 4.287166 29 52 0 4.995507 -2.245782 -0.143574 30 52 0 5.012802 2.276550 -0.054480 31 1 0 -9.383153 -0.398730 7.208443 32 48 0 -3.580755 2.047750 -0.683912 33 48 0 -0.024457 4.267421 0.916734 34 48 0 3.181320 2.188437 2.258543 35 48 0 3.143672 -2.269804 2.158337 36 48 0 -3.882187 0.119791 -3.563887 37 48 0 3.193771 -4.431715 -0.571425 38 52 0 -5.647933 0.071124 -1.149241 39 52 0 2.331366 -5.053724 2.220133 40 48 0 3.198034 4.479927 -0.352534 41 52 0 2.321579 4.945943 2.456281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0100798 0.0095660 0.0080684 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3885.6526086790 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15802 LenP2D= 42041. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7603 S= 0.5052 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) = -1160.85511102 A.U. after 10 cycles Convg = 0.9189D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7603 S= 0.5052 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7603, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15802 LenP2D= 42041. 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 0.000010399 -0.000042545 -0.000032967 2 6 0.000000170 -0.000016891 -0.000000765 3 52 -0.000001195 -0.000007598 -0.000011445 4 6 0.000009685 -0.000007631 0.000015759 5 48 -0.000003833 0.000002092 0.000005595 6 6 -0.000018092 0.000021241 0.000011248 7 48 -0.000003012 -0.000017771 0.000013346 8 6 -0.000008842 0.000008701 0.000003713 9 48 0.000024299 0.000032676 0.000005134 10 6 0.000003649 -0.000021235 -0.000040794 11 52 0.000014632 0.000001175 0.000004748 12 6 0.000009174 0.000005259 -0.000002547 13 52 0.000028285 -0.000013333 0.000009187 14 16 -0.000027701 0.000060967 0.000044638 15 52 0.000005743 0.000015868 -0.000010425 16 6 -0.000006789 -0.000004303 0.000001988 17 52 -0.000001307 -0.000024041 -0.000004430 18 8 0.000003942 -0.000001445 0.000000190 19 52 0.000004782 -0.000003774 -0.000026462 20 8 -0.000002454 0.000003717 0.000002068 21 48 0.000013181 0.000005422 0.000012640 22 1 0.000006516 0.000009046 0.000001921 23 48 -0.000009768 0.000005883 0.000000366 24 1 0.000000652 0.000003892 -0.000002213 25 1 -0.000001754 0.000001089 -0.000004097 26 52 0.000011816 0.000020643 -0.000003849 27 52 -0.000000156 0.000015647 -0.000001131 28 1 -0.000001612 -0.000000353 0.000003777 29 52 -0.000016076 -0.000008285 -0.000026442 30 52 0.000002951 -0.000033939 -0.000021952 31 1 0.000001110 0.000009550 -0.000007965 32 48 -0.000008253 0.000020492 0.000018767 33 48 -0.000011035 -0.000014044 0.000004973 34 48 -0.000015924 0.000006114 0.000040254 35 48 -0.000010181 -0.000010659 0.000020280 36 48 -0.000002685 -0.000003216 -0.000008736 37 48 -0.000010866 -0.000004436 0.000001770 38 52 0.000000082 -0.000007486 0.000004822 39 52 -0.000001424 -0.000009823 -0.000006184 40 48 0.000001471 -0.000002814 -0.000007740 41 52 0.000010417 0.000006148 -0.000007040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060967 RMS 0.000015041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000104700 RMS 0.000008401 Search for a local minimum. Step number 64 out of a maximum of 100 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 DE= -1.58D-07 DEPred=-2.61D-07 R= 6.03D-01 Trust test= 6.03D-01 RLast= 6.18D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 -1 0 1 -1 ITU= 1 -1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00136 0.00190 0.00296 0.00408 0.00463 Eigenvalues --- 0.00694 0.00754 0.00892 0.00988 0.01105 Eigenvalues --- 0.01344 0.01362 0.01412 0.01418 0.01578 Eigenvalues --- 0.01646 0.01713 0.01841 0.01893 0.01995 Eigenvalues --- 0.02114 0.02296 0.02367 0.02478 0.02529 Eigenvalues --- 0.02672 0.02785 0.02855 0.02872 0.02903 Eigenvalues --- 0.02929 0.03713 0.03940 0.04013 0.04130 Eigenvalues --- 0.04639 0.04936 0.05360 0.05426 0.05632 Eigenvalues --- 0.05761 0.05898 0.06172 0.06267 0.06340 Eigenvalues --- 0.06370 0.06449 0.06554 0.06647 0.06661 Eigenvalues --- 0.06768 0.06824 0.06879 0.07023 0.07165 Eigenvalues --- 0.07260 0.07402 0.07497 0.07585 0.07715 Eigenvalues --- 0.07735 0.07812 0.07901 0.07959 0.08164 Eigenvalues --- 0.08235 0.08299 0.08406 0.08540 0.08683 Eigenvalues --- 0.08888 0.09023 0.09465 0.09921 0.10116 Eigenvalues --- 0.10426 0.11019 0.11436 0.11594 0.12318 Eigenvalues --- 0.12984 0.13523 0.14018 0.14091 0.14510 Eigenvalues --- 0.15166 0.15622 0.15872 0.16065 0.16102 Eigenvalues --- 0.16350 0.17837 0.21204 0.22040 0.22737 Eigenvalues --- 0.23064 0.23889 0.25204 0.25521 0.25830 Eigenvalues --- 0.26427 0.27704 0.27758 0.28827 0.29240 Eigenvalues --- 0.29634 0.33675 0.37035 0.37138 0.37209 Eigenvalues --- 0.37256 0.38567 0.42930 0.44693 0.55010 Eigenvalues --- 0.62842 0.84830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-7.62752831D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.74061 -0.60801 -0.43496 0.29950 0.00286 Iteration 1 RMS(Cart)= 0.00099335 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 12.05777 0.00000 -0.00004 0.00001 -0.00003 12.05774 R2 5.72191 0.00000 0.00032 -0.00015 0.00018 5.72209 R3 5.55708 -0.00001 0.00005 0.00000 0.00005 5.55714 R4 5.35527 -0.00004 -0.00151 -0.00020 -0.00171 5.35356 R5 5.56141 -0.00001 0.00030 0.00000 0.00029 5.56171 R6 2.67299 -0.00001 -0.00009 0.00009 0.00000 2.67300 R7 2.64425 -0.00001 -0.00003 0.00002 -0.00001 2.64424 R8 2.05191 0.00000 -0.00001 0.00001 0.00000 2.05191 R9 5.46450 -0.00001 0.00019 -0.00013 0.00007 5.46456 R10 5.46174 -0.00001 0.00003 0.00000 0.00003 5.46178 R11 5.46678 -0.00002 -0.00016 -0.00012 -0.00028 5.46651 R12 2.67284 -0.00003 0.00002 -0.00007 -0.00005 2.67279 R13 2.80710 0.00000 -0.00002 0.00005 0.00004 2.80714 R14 5.47084 -0.00001 0.00016 -0.00010 0.00006 5.47090 R15 5.46257 0.00000 0.00038 -0.00006 0.00032 5.46289 R16 2.64527 -0.00001 0.00003 -0.00005 -0.00002 2.64525 R17 2.04922 0.00000 0.00000 0.00001 0.00000 2.04923 R18 5.45142 -0.00001 0.00013 -0.00007 0.00006 5.45148 R19 5.45860 0.00001 0.00043 0.00000 0.00043 5.45903 R20 2.68559 -0.00002 -0.00002 0.00000 -0.00002 2.68558 R21 2.05163 0.00000 -0.00002 0.00001 -0.00001 2.05162 R22 5.45363 0.00000 0.00029 -0.00006 0.00023 5.45386 R23 5.45012 0.00001 0.00032 0.00000 0.00032 5.45044 R24 2.68256 -0.00001 0.00003 -0.00008 -0.00005 2.68251 R25 3.41549 0.00000 0.00009 -0.00004 0.00005 3.41555 R26 5.42817 0.00000 -0.00009 0.00008 -0.00001 5.42816 R27 5.43259 0.00000 -0.00009 0.00004 -0.00005 5.43255 R28 2.05161 0.00000 -0.00001 0.00001 0.00000 2.05161 R29 5.42675 0.00000 -0.00011 0.00000 -0.00012 5.42664 R30 5.43151 0.00000 -0.00009 -0.00003 -0.00012 5.43139 R31 5.41679 0.00000 0.00008 0.00002 0.00010 5.41689 R32 5.41816 0.00000 -0.00005 -0.00007 -0.00013 5.41803 R33 2.35011 -0.00001 0.00002 -0.00001 0.00001 2.35012 R34 2.62574 0.00000 0.00000 0.00000 0.00000 2.62574 R35 5.55986 -0.00001 -0.00020 -0.00002 -0.00022 5.55964 R36 5.43658 0.00001 -0.00006 0.00005 0.00000 5.43658 R37 5.56576 -0.00002 -0.00068 0.00004 -0.00064 5.56512 R38 5.43898 0.00001 0.00032 0.00000 0.00032 5.43930 R39 1.85891 0.00001 0.00000 0.00002 0.00002 1.85893 R40 5.42873 0.00001 0.00013 0.00007 0.00020 5.42893 R41 7.65204 0.00000 0.00054 0.00024 0.00078 7.65282 R42 5.43250 0.00000 -0.00008 0.00003 -0.00005 5.43245 R43 5.57151 0.00000 -0.00027 0.00011 -0.00017 5.57135 R44 5.42876 0.00001 0.00009 0.00010 0.00020 5.42895 R45 5.57280 -0.00001 -0.00040 0.00001 -0.00040 5.57240 R46 5.41403 0.00000 0.00006 0.00009 0.00015 5.41418 R47 5.58307 -0.00002 -0.00041 -0.00006 -0.00047 5.58260 R48 5.41386 0.00000 -0.00007 0.00004 -0.00003 5.41383 R49 5.57779 -0.00003 -0.00016 -0.00013 -0.00030 5.57749 R50 5.42357 0.00001 -0.00014 0.00009 -0.00005 5.42353 R51 5.47590 0.00000 0.00009 0.00000 0.00008 5.47599 R52 7.65272 0.00000 -0.00023 -0.00019 -0.00043 7.65230 R53 5.45555 -0.00001 0.00000 -0.00011 -0.00010 5.45544 R54 5.47111 0.00000 -0.00013 -0.00002 -0.00015 5.47096 R55 5.48147 0.00001 0.00006 0.00013 0.00019 5.48166 A1 1.42518 0.00000 0.00008 0.00027 0.00035 1.42553 A2 1.50231 -0.00001 -0.00012 -0.00016 -0.00028 1.50202 A3 2.66076 0.00000 0.00033 0.00041 0.00074 2.66150 A4 1.50462 0.00000 0.00003 -0.00011 -0.00008 1.50454 A5 2.05625 0.00000 0.00009 0.00018 0.00027 2.05653 A6 1.26245 0.00000 0.00023 0.00013 0.00037 1.26282 A7 2.05821 0.00000 0.00005 0.00007 0.00012 2.05833 A8 1.98670 0.00000 -0.00007 -0.00003 -0.00010 1.98660 A9 2.12425 0.00000 -0.00015 -0.00026 -0.00040 2.12385 A10 1.70794 0.00000 -0.00007 0.00002 -0.00004 1.70790 A11 2.09748 0.00000 -0.00001 0.00001 0.00000 2.09748 A12 2.07729 0.00000 -0.00004 0.00001 -0.00003 2.07726 A13 2.10842 0.00000 0.00006 -0.00002 0.00003 2.10845 A14 1.22402 0.00000 -0.00012 -0.00014 -0.00026 1.22375 A15 1.20940 0.00000 -0.00002 0.00012 0.00010 1.20950 A16 1.21215 0.00000 -0.00012 0.00007 -0.00005 1.21210 A17 1.89999 0.00000 -0.00001 0.00005 0.00004 1.90004 A18 1.89835 0.00000 -0.00017 -0.00010 -0.00027 1.89808 A19 1.88550 0.00000 -0.00009 0.00009 0.00001 1.88551 A20 2.09588 0.00000 0.00006 -0.00004 0.00002 2.09590 A21 2.06387 0.00000 -0.00003 0.00004 0.00002 2.06389 A22 2.12344 0.00000 -0.00003 0.00000 -0.00003 2.12340 A23 2.22789 0.00000 -0.00010 0.00001 -0.00009 2.22780 A24 2.23400 0.00000 0.00003 0.00012 0.00015 2.23415 A25 1.82068 0.00000 0.00007 -0.00013 -0.00007 1.82061 A26 2.09227 0.00000 -0.00001 0.00001 0.00001 2.09228 A27 2.08441 0.00000 -0.00003 0.00000 -0.00002 2.08438 A28 2.10651 0.00000 0.00004 -0.00002 0.00002 2.10652 A29 2.25022 0.00000 -0.00004 -0.00001 -0.00005 2.25017 A30 2.23518 0.00000 -0.00007 -0.00005 -0.00012 2.23506 A31 1.79774 -0.00001 0.00011 0.00006 0.00017 1.79791 A32 2.09928 0.00000 -0.00009 0.00004 -0.00005 2.09923 A33 2.10206 0.00000 0.00004 -0.00003 0.00001 2.10207 A34 2.08184 0.00000 0.00005 -0.00001 0.00004 2.08188 A35 2.23475 0.00001 0.00015 0.00008 0.00023 2.23499 A36 2.24642 0.00001 0.00003 0.00000 0.00003 2.24645 A37 1.80192 -0.00002 -0.00018 -0.00009 -0.00026 1.80166 A38 2.08631 0.00000 0.00009 -0.00001 0.00008 2.08639 A39 2.06237 0.00000 -0.00014 0.00002 -0.00013 2.06224 A40 2.13419 0.00000 0.00006 0.00000 0.00005 2.13425 A41 1.90896 0.00000 -0.00017 -0.00023 -0.00040 1.90856 A42 1.91192 -0.00001 -0.00032 -0.00039 -0.00072 1.91120 A43 1.87083 0.00001 0.00013 0.00004 0.00017 1.87100 A44 2.09514 -0.00001 -0.00004 -0.00001 -0.00005 2.09509 A45 2.09117 0.00001 0.00003 0.00002 0.00005 2.09123 A46 2.09685 0.00000 0.00001 -0.00001 0.00000 2.09685 A47 1.85590 0.00001 0.00022 0.00016 0.00038 1.85627 A48 1.83145 0.00000 -0.00001 0.00023 0.00022 1.83167 A49 1.79240 0.00000 -0.00014 -0.00004 -0.00018 1.79222 A50 2.05179 0.00010 0.00045 0.00029 0.00074 2.05253 A51 1.83019 0.00001 0.00010 0.00021 0.00031 1.83050 A52 1.85262 0.00000 -0.00002 0.00015 0.00013 1.85275 A53 1.78227 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0.00000 0.00031 0.00032 -2.42688 D186 0.44380 0.00000 -0.00003 -0.00001 -0.00004 0.44376 D187 0.15350 -0.00001 0.00002 -0.00006 -0.00003 0.15346 D188 1.70285 0.00000 -0.00009 0.00001 -0.00007 1.70278 D189 0.57332 0.00001 0.00004 -0.00003 0.00001 0.57332 D190 -1.45047 0.00001 0.00013 0.00004 0.00017 -1.45029 D191 -2.26354 0.00001 0.00010 0.00003 0.00013 -2.26342 D192 2.40797 0.00000 -0.00003 -0.00009 -0.00011 2.40785 D193 0.38418 0.00000 0.00007 -0.00002 0.00005 0.38424 D194 -0.42889 0.00000 0.00003 -0.00003 0.00000 -0.42889 D195 -0.16750 0.00000 -0.00028 -0.00005 -0.00034 -0.16784 D196 -1.71156 -0.00001 -0.00010 -0.00010 -0.00020 -1.71177 D197 -0.01090 0.00000 -0.00003 -0.00003 -0.00006 -0.01096 D198 2.34826 -0.00001 0.00006 -0.00012 -0.00006 2.34820 D199 -2.35007 0.00000 -0.00025 0.00006 -0.00018 -2.35025 D200 0.00909 0.00000 -0.00016 -0.00003 -0.00019 0.00891 D201 1.20044 0.00000 0.00011 -0.00031 -0.00020 1.20024 D202 -1.67600 0.00000 0.00009 -0.00001 0.00008 -1.67592 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005050 0.001800 NO RMS Displacement 0.000993 0.001200 YES Predicted change in Energy=-1.741949D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.029854 -0.987849 1.694385 2 6 0 0.293274 0.882727 -3.478589 3 52 0 0.895804 0.850385 7.742864 4 6 0 1.182360 0.520873 -4.517514 5 48 0 3.455214 0.539843 6.433269 6 6 0 1.988765 -0.634132 -4.390464 7 48 0 -0.664029 2.805374 6.294253 8 6 0 1.905634 -1.418932 -3.234336 9 48 0 -0.513534 -1.673755 7.640466 10 6 0 1.015866 -1.058835 -2.186339 11 52 0 3.056124 -0.885513 1.692403 12 6 0 0.209975 0.102040 -2.320334 13 52 0 -1.429574 1.541521 1.347793 14 16 0 0.926282 -2.134103 -0.736313 15 52 0 -1.267993 -3.380811 2.813013 16 6 0 1.237507 1.381141 -5.727280 17 52 0 4.974779 2.558550 5.020046 18 8 0 0.559728 2.406615 -5.916032 19 52 0 5.122087 -1.819306 6.319751 20 8 0 2.148559 0.925089 -6.672088 21 48 0 4.070142 -2.668368 3.703427 22 1 0 -0.318823 1.771996 -3.595012 23 48 0 3.927311 1.764300 2.388021 24 1 0 2.666163 -0.901962 -5.193789 25 1 0 2.519929 -2.307699 -3.127509 26 52 0 -3.524738 2.947913 5.950613 27 52 0 0.284497 5.093392 4.807512 28 1 0 -0.476363 0.383667 -1.527685 29 52 0 0.602553 -4.335246 7.628139 30 52 0 -3.354350 -2.148694 7.488551 31 1 0 2.157187 1.518384 -7.456687 32 48 0 0.331235 3.621705 2.252652 33 48 0 -3.463258 1.508242 3.378525 34 48 0 -3.314184 -2.366548 4.545395 35 48 0 0.598197 -4.501946 4.678665 36 48 0 3.036632 4.535865 4.238740 37 48 0 3.323856 -4.016833 6.791095 38 52 0 2.984506 4.235913 1.262721 39 52 0 3.303646 -5.401742 4.144464 40 48 0 -4.476102 0.286146 6.463772 41 52 0 -5.439716 -0.558406 3.774435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.507097 0.000000 3 Te 6.380679 11.237664 0.000000 4 C 6.495553 1.414489 12.268152 0.000000 5 Cd 6.043505 10.409629 2.891722 11.184180 0.000000 6 C 6.402174 2.450932 12.272570 1.414379 10.985530 7 Cd 6.002399 10.006070 2.890248 11.203678 4.703204 8 C 5.291188 2.820815 11.254709 2.435676 9.985018 9 Cd 6.010125 11.437654 2.892750 12.470322 4.701947 10 C 4.004658 2.441662 10.111805 2.820918 9.099661 11 Te 3.028001 6.123657 6.654953 6.637167 4.966560 12 C 4.163925 1.399274 10.114263 2.438966 9.346058 13 Te 2.940709 5.166835 6.839735 6.501212 7.122260 14 S 2.832980 4.125777 8.989134 4.627305 8.059057 15 Te 2.943128 7.758838 6.847515 8.658176 7.126462 16 C 7.883632 2.489298 13.484926 1.485474 12.389712 17 Te 6.934641 9.846404 5.193226 10.464207 2.895074 18 O 8.349946 2.886929 13.751371 2.428897 12.820839 19 Te 6.929369 11.252817 5.197497 11.766231 2.890836 20 O 8.840029 3.693550 14.469478 2.395646 13.175968 21 Cd 4.815009 8.857560 6.226965 9.278708 4.257087 22 H 5.976290 1.085825 11.439934 2.160988 10.785544 23 Cd 4.821372 6.957048 6.220901 7.534407 4.252787 24 H 7.375936 3.428939 13.174288 2.164134 11.742652 25 H 5.585082 3.906414 11.435745 3.423745 10.019567 26 Te 6.800060 10.380369 5.210851 11.731538 7.399425 27 Te 6.836512 9.294582 5.195487 10.424500 5.781984 28 H 3.538228 2.155789 9.383163 3.421881 8.880230 29 Te 6.836847 12.275272 5.195183 13.093318 5.773377 30 Te 6.809754 11.948759 5.207971 13.109307 7.396758 31 H 9.723625 4.438862 15.266423 3.253314 13.984753 32 Cd 4.653008 6.352210 6.175871 7.494980 6.060914 33 Cd 4.611793 7.843649 6.203358 9.214343 7.624600 34 Cd 4.605612 9.378479 6.188413 10.521048 7.604994 35 Cd 4.645193 9.778982 6.174572 10.494745 6.054818 36 Cd 6.784237 8.968199 5.517679 9.809713 4.578140 37 Cd 6.782451 11.775251 5.521876 12.371800 4.572591 38 Te 6.016976 6.400516 7.603731 7.103546 6.373152 39 Te 6.016897 10.328012 7.604951 10.705470 6.368989 40 Cd 6.683843 11.043251 5.550839 12.355644 7.935432 41 Te 5.867472 9.356837 7.607361 10.666450 9.348548 6 7 8 9 10 6 C 0.000000 7 Cd 11.533893 0.000000 8 C 1.399805 10.735079 0.000000 9 Cd 12.332298 4.679480 11.143546 0.000000 10 C 2.446440 9.469667 1.421145 9.964100 0.000000 11 Te 6.180916 6.974181 5.087330 6.981635 4.386039 12 C 2.826921 9.070998 2.454387 10.143689 1.419523 13 Te 7.024678 5.162446 6.394044 7.125648 5.023159 14 S 4.090428 8.738214 2.776818 8.512075 1.807429 15 Te 8.369038 7.124092 7.105723 5.175669 5.966666 16 C 2.532349 12.254041 3.808093 13.823717 4.305911 17 Te 10.376280 5.786250 9.663065 7.409493 8.982787 18 O 3.689939 12.277933 4.861869 14.197885 5.111557 19 Te 11.221900 7.407257 10.088926 5.790138 9.475913 20 O 2.768125 13.400452 4.167924 14.788168 5.033974 21 Cd 8.601239 7.686781 7.374194 6.123692 6.827045 22 H 3.427413 9.949100 3.906446 11.753598 3.432107 23 Cd 7.447032 6.117425 6.769863 7.689571 6.113213 24 H 1.084403 12.522364 2.164513 13.244781 3.434070 25 H 2.162872 11.182607 1.085669 11.205046 2.169716 26 Te 12.254290 2.884798 11.529161 5.769122 10.143032 27 Te 10.968674 2.888793 10.474243 7.379482 9.343380 28 H 3.912579 8.190397 3.440339 9.396242 2.177473 29 Te 12.651745 7.373732 11.322379 2.886059 10.355177 30 Te 13.113115 5.762548 11.965796 2.884247 10.671930 31 H 3.750122 14.096239 5.149695 15.660349 5.976725 32 Cd 8.061671 4.241637 7.615366 7.601584 6.486973 33 Cd 9.729929 4.244962 9.006847 6.081950 7.590794 34 Cd 10.534330 6.068822 9.416405 4.231201 8.110222 35 Cd 9.957046 7.589484 8.592435 4.243451 7.691407 36 Cd 10.113854 4.573251 9.622142 7.920530 8.755901 37 Cd 11.758077 7.917865 10.453215 4.575697 9.729897 38 Te 7.527771 6.377662 7.305119 9.372092 6.618604 39 Te 9.864280 9.365937 8.500818 6.378932 8.010858 40 Cd 12.667117 4.572433 11.734016 4.574688 10.334172 41 Te 11.038734 6.361736 10.189089 6.360619 8.800898 11 12 13 14 15 11 Te 0.000000 12 C 5.017756 0.000000 13 Te 5.111824 4.267948 0.000000 14 S 3.463217 2.832410 4.837744 0.000000 15 Te 5.116666 6.376981 5.138320 4.355094 0.000000 16 C 7.968487 3.781429 7.562784 6.112573 10.094074 17 Te 5.159070 9.089498 7.452217 8.458545 8.894897 18 O 8.657851 4.285141 7.580822 6.897968 10.631608 19 Te 5.152913 10.122819 8.884806 8.215346 7.454436 20 O 8.606199 4.834592 8.803495 6.788670 10.962698 21 Cd 2.872460 7.672140 7.315672 5.466314 5.458579 22 H 6.812443 2.166376 5.071312 4.998004 8.277386 23 Cd 2.874779 6.224974 5.461495 5.827966 7.324204 24 H 6.897244 3.911217 8.095552 4.941097 9.259111 25 H 5.053877 3.434277 7.102352 2.878830 7.126691 26 Te 8.725551 9.510816 5.249152 9.505442 7.415536 27 Te 7.289247 8.702030 5.246283 9.131405 8.843097 28 H 4.945529 1.085664 3.243087 2.988787 5.799969 29 Te 7.290654 10.900263 8.837911 8.655282 5.253125 30 Te 8.734137 10.676349 7.418312 9.272131 5.266085 31 H 9.502245 5.672724 9.507064 7.747207 11.882791 32 Cd 5.296594 5.771910 2.871653 6.512858 7.204636 33 Cd 7.146707 6.924380 2.874169 7.033252 5.389048 34 Cd 7.135395 8.102583 5.389751 6.777317 2.866492 35 Cd 5.295069 8.386500 7.192361 5.919148 2.867100 36 Cd 5.989620 8.406559 6.104971 8.584474 9.123390 37 Cd 5.989450 10.472798 9.117013 8.121263 6.108578 38 Te 5.139918 6.133939 5.172146 6.986382 8.860116 39 Te 5.144919 9.036372 8.856277 6.336507 5.172698 40 Cd 8.992952 9.957596 6.085272 9.321190 6.088233 41 Te 8.753352 8.336750 5.136100 7.959623 5.127727 16 17 18 19 20 16 C 0.000000 17 Te 11.439341 0.000000 18 O 1.243627 11.794641 0.000000 19 Te 13.056177 4.569087 13.725447 0.000000 20 O 1.389482 12.139263 2.300201 13.607404 0.000000 21 Cd 10.647093 5.465576 11.428580 2.944935 11.147050 22 H 2.668614 10.141997 2.561587 11.866063 4.034058 23 Cd 8.558035 2.942036 8.983901 5.452359 9.271128 24 H 2.745584 11.028475 3.988156 11.808246 2.406533 25 H 4.691584 9.802516 5.817474 9.811242 4.811744 26 Te 12.708538 8.559167 12.561573 9.880800 13.986089 27 Te 11.210302 5.335667 11.058432 8.571729 12.354379 28 H 4.644233 8.793057 4.942002 9.888275 5.800710 29 Te 14.541233 8.569885 15.129411 5.335543 15.315279 30 Te 14.429244 9.880590 14.688556 8.562977 15.500124 31 H 1.963542 12.833146 2.390492 14.481749 0.983702 32 Cd 8.337912 5.509199 8.261722 8.312530 9.498704 33 Cd 10.248368 8.660151 10.167609 9.665999 11.525944 34 Cd 11.844447 9.653434 12.133908 8.638199 12.903812 35 Cd 11.970928 8.313941 12.648213 5.509564 12.676590 36 Cd 10.607105 2.876913 10.667153 7.004850 11.527035 37 Cd 13.791326 7.006984 14.504212 2.878354 14.389622 38 Te 7.749958 4.570802 7.794894 8.173646 8.638377 39 Te 12.154331 8.180805 13.027398 4.568637 12.584150 40 Cd 13.508001 9.826867 13.532018 9.827457 14.725664 41 Te 11.774113 10.942060 11.776664 10.937101 12.996635 21 22 23 24 25 21 Cd 0.000000 22 H 9.604533 0.000000 23 Cd 4.625931 7.336647 0.000000 24 H 9.178878 4.314659 8.135311 0.000000 25 H 7.013910 4.992092 6.998783 2.503396 0.000000 26 Te 9.709513 10.138028 8.344221 13.317149 12.106682 27 Te 8.706034 9.055279 5.496079 11.901370 11.078712 28 H 7.572989 2.495218 6.052376 4.996862 4.333665 29 Te 5.496000 12.810404 8.701569 13.433084 11.111761 30 Te 8.349868 12.142141 9.713368 14.094064 12.133967 31 H 12.072135 4.594288 10.005603 3.352289 5.788979 32 Cd 7.459839 6.167590 4.049696 9.020251 8.300262 33 Cd 8.619847 7.654231 7.461044 10.810340 9.627482 34 Cd 7.438297 9.610721 8.611470 11.522207 9.639180 35 Cd 4.045676 10.423867 7.456265 10.709888 8.333314 36 Cd 7.297649 8.959113 3.449644 10.894026 10.067918 37 Cd 3.450941 12.435870 7.291962 12.400501 10.096838 38 Te 7.403024 6.370278 2.874727 8.257458 7.893593 39 Te 2.872866 11.157252 7.404472 10.385440 7.941593 40 Cd 9.454467 10.984983 9.455900 13.723056 12.151755 41 Te 9.741375 9.271627 9.749785 12.093483 10.679551 26 27 28 29 30 26 Te 0.000000 27 Te 4.518853 0.000000 28 H 8.473068 7.930646 0.000000 29 Te 8.537741 9.846639 10.356705 0.000000 30 Te 5.326320 8.536802 9.797356 4.523006 0.000000 31 H 14.631593 12.911167 6.586064 16.255272 16.345784 32 Cd 5.384927 2.948789 5.042624 9.606381 8.619495 33 Cd 2.948231 5.379681 5.852958 8.290742 5.502486 34 Cd 5.501133 8.286731 7.245635 5.359096 2.951481 35 Cd 8.609114 9.601329 7.971367 2.954185 5.390351 36 Cd 6.964458 2.865063 7.926761 9.803539 9.802513 37 Cd 9.803944 9.806554 10.149294 2.864876 6.969564 38 Te 8.124379 4.537716 5.882498 10.938785 10.940991 39 Te 10.936440 10.940874 8.940510 4.535340 8.129831 40 Cd 2.872878 6.965351 8.937047 6.964608 2.870008 41 Te 4.549414 8.110283 7.323582 8.100900 4.546694 31 32 33 34 35 31 H 0.000000 32 Cd 10.100957 0.000000 33 Cd 12.206201 4.486926 0.000000 34 Cd 13.750585 7.375970 4.049421 0.000000 35 Cd 13.636041 8.482366 7.369406 4.459194 0.000000 36 Cd 12.110394 3.478419 7.221845 9.384573 9.371314 37 Cd 15.329679 9.375527 9.393455 7.199318 3.482371 38 Te 9.170469 2.897768 7.313719 9.697523 9.680565 39 Te 13.556889 9.686938 9.701832 7.291695 2.900768 40 Cd 15.469264 7.209021 3.469599 3.473760 7.201455 41 Te 13.717292 7.286497 2.886895 2.895107 7.268118 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.930042 0.000000 38 Te 2.991551 9.939110 0.000000 39 Te 9.941640 2.987145 10.064328 0.000000 40 Cd 8.913588 8.914153 9.915255 9.912403 0.000000 41 Te 9.900285 9.892479 10.013078 10.002060 2.978985 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.877742 0.026070 2.517928 2 6 0 -5.617424 0.823109 5.206470 3 52 0 1.631346 0.079263 -3.348478 4 6 0 -6.415634 -0.108970 5.909937 5 48 0 -0.018378 -2.270827 -3.005632 6 6 0 -5.898138 -1.385373 6.231590 7 48 0 0.010047 2.431305 -2.909362 8 6 0 -4.594165 -1.724971 5.852403 9 48 0 3.722404 0.047209 -1.349865 10 6 0 -3.788537 -0.793341 5.143403 11 52 0 -2.101891 -2.547333 1.494283 12 6 0 -4.314613 0.485665 4.823348 13 52 0 -2.173662 2.556717 1.766804 14 16 0 -2.100306 -1.277264 4.716207 15 52 0 1.898044 -0.059723 3.492430 16 6 0 -7.792999 0.293432 6.294088 17 52 0 -2.834513 -2.558161 -3.612492 18 8 0 -8.317542 1.394961 6.053054 19 52 0 0.783144 -4.888245 -2.076321 20 8 0 -8.476588 -0.706293 6.975202 21 48 0 -0.008572 -4.350674 0.708790 22 1 0 -6.031577 1.798576 4.969916 23 48 0 -3.673560 -1.996908 -0.849057 24 1 0 -6.519167 -2.091397 6.771761 25 1 0 -4.187552 -2.701918 6.095130 26 52 0 0.783987 4.989313 -1.823235 27 52 0 -2.809475 2.774536 -3.436250 28 1 0 -3.706118 1.206504 4.285954 29 52 0 4.995857 -2.244878 -0.144050 30 52 0 5.012525 2.277182 -0.053066 31 1 0 -9.382209 -0.404182 7.212372 32 48 0 -3.580778 2.048372 -0.684318 33 48 0 -0.024953 4.266614 0.918186 34 48 0 3.180823 2.187769 2.259533 35 48 0 3.144143 -2.270110 2.157630 36 48 0 -3.881961 0.120859 -3.564141 37 48 0 3.194590 -4.431014 -0.572729 38 52 0 -5.647519 0.071227 -1.149659 39 52 0 2.332188 -5.054258 2.218483 40 48 0 3.197406 4.480361 -0.350210 41 52 0 2.320492 4.944912 2.458628 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0100792 0.0095656 0.0080686 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3885.5918649050 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15802 LenP2D= 42039. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7603 S= 0.5052 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) = -1160.85511118 A.U. after 8 cycles Convg = 0.8068D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7603 S= 0.5052 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7603, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15802 LenP2D= 42039. 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 -0.000001723 -0.000029864 -0.000007133 2 6 0.000004975 -0.000002417 -0.000001829 3 52 0.000008132 -0.000007614 -0.000014056 4 6 0.000003367 0.000004243 -0.000001696 5 48 0.000007641 -0.000002680 0.000004383 6 6 -0.000009679 0.000007104 -0.000001970 7 48 -0.000004475 -0.000001234 0.000007944 8 6 -0.000009602 0.000012975 0.000000105 9 48 0.000008963 0.000014210 0.000010349 10 6 0.000019421 -0.000043830 -0.000002543 11 52 -0.000002412 0.000001258 -0.000001324 12 6 0.000001670 0.000014636 -0.000008431 13 52 0.000023721 -0.000009303 0.000007434 14 16 -0.000015440 0.000042696 0.000007416 15 52 0.000004507 0.000018894 -0.000009256 16 6 -0.000007634 0.000015417 0.000003069 17 52 -0.000002936 -0.000026132 0.000004377 18 8 0.000003946 -0.000005877 0.000004983 19 52 -0.000005775 0.000004048 -0.000002367 20 8 -0.000002089 -0.000001851 0.000005546 21 48 0.000007922 -0.000005220 -0.000003501 22 1 -0.000002292 0.000002601 0.000000435 23 48 -0.000005513 -0.000003306 -0.000008790 24 1 0.000000519 0.000001468 -0.000001014 25 1 -0.000000287 -0.000000840 -0.000001073 26 52 0.000020017 0.000015378 0.000001377 27 52 -0.000007268 0.000001173 0.000011122 28 1 -0.000003478 0.000001693 0.000004235 29 52 -0.000019971 0.000002418 -0.000010808 30 52 0.000015775 -0.000029595 -0.000014377 31 1 -0.000001603 0.000004645 0.000001677 32 48 -0.000003604 0.000012353 0.000008584 33 48 -0.000013267 -0.000010890 -0.000009257 34 48 -0.000006689 -0.000002174 0.000025517 35 48 -0.000002295 -0.000011892 0.000003384 36 48 -0.000000615 0.000004372 0.000002727 37 48 0.000000323 0.000000969 -0.000001360 38 52 0.000001792 -0.000000448 -0.000001472 39 52 -0.000002296 -0.000000526 -0.000004921 40 48 -0.000003238 0.000005382 -0.000000659 41 52 0.000001490 0.000007758 -0.000006827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043830 RMS 0.000010681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000050233 RMS 0.000005378 Search for a local minimum. Step number 65 out of a maximum of 100 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 DE= -1.54D-07 DEPred=-1.74D-07 R= 8.81D-01 Trust test= 8.81D-01 RLast= 5.34D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 -1 0 1 ITU= -1 1 -1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00138 0.00194 0.00297 0.00405 0.00465 Eigenvalues --- 0.00665 0.00743 0.00869 0.00986 0.01130 Eigenvalues --- 0.01339 0.01347 0.01414 0.01453 0.01559 Eigenvalues --- 0.01659 0.01718 0.01823 0.01888 0.01965 Eigenvalues --- 0.02124 0.02299 0.02357 0.02476 0.02514 Eigenvalues --- 0.02618 0.02727 0.02841 0.02856 0.02900 Eigenvalues --- 0.02927 0.03311 0.03824 0.03992 0.04135 Eigenvalues --- 0.04703 0.04948 0.05167 0.05442 0.05633 Eigenvalues --- 0.05803 0.05880 0.06033 0.06271 0.06289 Eigenvalues --- 0.06422 0.06449 0.06562 0.06628 0.06653 Eigenvalues --- 0.06750 0.06811 0.06869 0.07033 0.07155 Eigenvalues --- 0.07244 0.07409 0.07496 0.07581 0.07685 Eigenvalues --- 0.07749 0.07827 0.07882 0.07973 0.08163 Eigenvalues --- 0.08231 0.08301 0.08412 0.08551 0.08681 Eigenvalues --- 0.08954 0.09030 0.09469 0.09590 0.09949 Eigenvalues --- 0.10283 0.10995 0.11443 0.11580 0.12344 Eigenvalues --- 0.12909 0.13529 0.13825 0.14098 0.14454 Eigenvalues --- 0.15170 0.15634 0.15908 0.16066 0.16117 Eigenvalues --- 0.16357 0.17847 0.20728 0.21481 0.22080 Eigenvalues --- 0.23088 0.24021 0.25315 0.25519 0.25854 Eigenvalues --- 0.26416 0.27722 0.27925 0.28879 0.29169 Eigenvalues --- 0.29727 0.33664 0.37052 0.37162 0.37218 Eigenvalues --- 0.37258 0.38633 0.43048 0.44738 0.55035 Eigenvalues --- 0.62720 0.84791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-3.22644760D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.48451 -0.40663 -0.28760 0.19644 0.01328 Iteration 1 RMS(Cart)= 0.00079141 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 12.05774 0.00000 0.00014 0.00003 0.00016 12.05790 R2 5.72209 -0.00001 0.00007 -0.00009 -0.00002 5.72208 R3 5.55714 0.00000 -0.00014 0.00002 -0.00012 5.55701 R4 5.35356 -0.00001 -0.00071 -0.00021 -0.00092 5.35264 R5 5.56171 -0.00001 0.00002 -0.00018 -0.00017 5.56154 R6 2.67300 -0.00001 -0.00001 -0.00003 -0.00005 2.67295 R7 2.64424 -0.00001 -0.00001 -0.00002 -0.00003 2.64422 R8 2.05191 0.00000 0.00000 0.00000 0.00000 2.05191 R9 5.46456 -0.00001 -0.00001 -0.00009 -0.00010 5.46446 R10 5.46178 0.00000 -0.00005 0.00003 -0.00002 5.46176 R11 5.46651 -0.00001 -0.00023 -0.00004 -0.00027 5.46624 R12 2.67279 -0.00001 -0.00002 0.00001 -0.00001 2.67278 R13 2.80714 -0.00001 0.00001 -0.00004 -0.00003 2.80711 R14 5.47090 -0.00001 -0.00005 -0.00009 -0.00013 5.47076 R15 5.46289 -0.00001 0.00016 -0.00014 0.00003 5.46292 R16 2.64525 0.00000 0.00000 0.00001 0.00002 2.64526 R17 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R18 5.45148 -0.00001 0.00002 -0.00009 -0.00007 5.45141 R19 5.45903 -0.00001 0.00020 -0.00009 0.00010 5.45913 R20 2.68558 -0.00001 -0.00002 0.00000 -0.00002 2.68555 R21 2.05162 0.00000 -0.00001 0.00001 0.00000 2.05162 R22 5.45386 -0.00001 0.00009 -0.00006 0.00003 5.45389 R23 5.45044 0.00000 0.00017 -0.00005 0.00012 5.45056 R24 2.68251 0.00001 0.00000 0.00005 0.00005 2.68255 R25 3.41555 -0.00002 0.00001 -0.00005 -0.00004 3.41550 R26 5.42816 0.00000 -0.00001 0.00007 0.00006 5.42822 R27 5.43255 0.00000 -0.00002 0.00001 -0.00001 5.43253 R28 2.05161 0.00000 0.00000 0.00001 0.00001 2.05162 R29 5.42664 0.00000 -0.00005 0.00001 -0.00004 5.42660 R30 5.43139 0.00000 -0.00002 -0.00003 -0.00005 5.43134 R31 5.41689 0.00000 0.00007 0.00000 0.00007 5.41696 R32 5.41803 0.00000 -0.00005 -0.00001 -0.00006 5.41798 R33 2.35012 -0.00001 0.00001 -0.00001 0.00000 2.35011 R34 2.62574 0.00000 0.00000 0.00000 0.00000 2.62574 R35 5.55964 0.00000 -0.00023 0.00006 -0.00017 5.55948 R36 5.43658 0.00001 0.00010 0.00002 0.00013 5.43670 R37 5.56512 0.00000 -0.00044 0.00016 -0.00028 5.56484 R38 5.43930 0.00000 0.00020 -0.00007 0.00012 5.43942 R39 1.85893 0.00000 0.00001 -0.00001 0.00000 1.85893 R40 5.42893 0.00000 0.00018 -0.00008 0.00010 5.42903 R41 7.65282 0.00000 0.00020 -0.00003 0.00017 7.65299 R42 5.43245 0.00000 -0.00001 0.00000 -0.00001 5.43244 R43 5.57135 0.00001 -0.00008 0.00010 0.00002 5.57137 R44 5.42895 0.00001 0.00012 0.00005 0.00018 5.42913 R45 5.57240 0.00000 -0.00011 0.00003 -0.00009 5.57232 R46 5.41418 0.00000 0.00005 0.00005 0.00011 5.41429 R47 5.58260 0.00000 -0.00032 0.00001 -0.00031 5.58229 R48 5.41383 0.00000 -0.00003 0.00005 0.00002 5.41385 R49 5.57749 -0.00002 -0.00034 -0.00007 -0.00041 5.57708 R50 5.42353 0.00002 0.00005 0.00011 0.00016 5.42369 R51 5.47599 0.00000 0.00000 -0.00001 -0.00001 5.47598 R52 7.65230 0.00000 -0.00015 -0.00010 -0.00025 7.65204 R53 5.45544 -0.00001 -0.00011 -0.00005 -0.00016 5.45528 R54 5.47096 0.00000 -0.00007 0.00005 -0.00002 5.47094 R55 5.48166 0.00000 0.00008 0.00002 0.00010 5.48176 A1 1.42553 0.00000 0.00006 0.00008 0.00014 1.42568 A2 1.50202 0.00000 -0.00007 -0.00014 -0.00021 1.50182 A3 2.66150 0.00000 0.00014 0.00016 0.00030 2.66180 A4 1.50454 0.00000 -0.00002 -0.00002 -0.00004 1.50450 A5 2.05653 0.00000 0.00004 -0.00001 0.00003 2.05656 A6 1.26282 0.00000 0.00012 0.00002 0.00014 1.26296 A7 2.05833 0.00000 0.00004 0.00008 0.00012 2.05845 A8 1.98660 0.00000 0.00009 -0.00008 0.00001 1.98661 A9 2.12385 0.00000 -0.00009 -0.00010 -0.00019 2.12366 A10 1.70790 0.00000 -0.00013 0.00018 0.00005 1.70795 A11 2.09748 0.00000 -0.00001 0.00000 -0.00001 2.09747 A12 2.07726 0.00000 -0.00002 0.00001 -0.00001 2.07724 A13 2.10845 0.00000 0.00003 0.00000 0.00002 2.10847 A14 1.22375 0.00000 -0.00007 -0.00005 -0.00012 1.22363 A15 1.20950 0.00000 0.00002 0.00008 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0.00028 -2.42661 D186 0.44376 0.00000 -0.00006 0.00000 -0.00006 0.44371 D187 0.15346 -0.00001 -0.00011 -0.00011 -0.00022 0.15324 D188 1.70278 0.00000 0.00000 -0.00003 -0.00003 1.70275 D189 0.57332 0.00001 0.00003 0.00004 0.00006 0.57339 D190 -1.45029 0.00001 0.00015 0.00001 0.00016 -1.45013 D191 -2.26342 0.00001 0.00014 0.00000 0.00014 -2.26328 D192 2.40785 0.00000 -0.00009 0.00001 -0.00008 2.40778 D193 0.38424 0.00000 0.00003 -0.00002 0.00002 0.38425 D194 -0.42889 0.00000 0.00002 -0.00003 0.00000 -0.42889 D195 -0.16784 0.00000 -0.00001 0.00012 0.00011 -0.16773 D196 -1.71177 0.00000 -0.00009 0.00009 0.00000 -1.71176 D197 -0.01096 0.00000 0.00000 -0.00014 -0.00014 -0.01110 D198 2.34820 -0.00001 -0.00008 -0.00011 -0.00020 2.34800 D199 -2.35025 0.00000 -0.00001 0.00000 -0.00001 -2.35026 D200 0.00891 0.00000 -0.00009 0.00002 -0.00007 0.00884 D201 1.20024 0.00000 -0.00012 -0.00014 -0.00026 1.19998 D202 -1.67592 0.00000 0.00011 -0.00004 0.00006 -1.67586 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003723 0.001800 NO RMS Displacement 0.000791 0.001200 YES Predicted change in Energy=-7.373765D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.030413 -0.987519 1.694490 2 6 0 0.294426 0.883547 -3.478750 3 52 0 0.895571 0.850290 7.743302 4 6 0 1.182526 0.520609 -4.518107 5 48 0 3.454939 0.539853 6.433719 6 6 0 1.987938 -0.635109 -4.391291 7 48 0 -0.664421 2.805348 6.294975 8 6 0 1.904811 -1.419572 -3.234924 9 48 0 -0.513472 -1.673837 7.640487 10 6 0 1.015981 -1.058414 -2.186514 11 52 0 3.056671 -0.885054 1.692430 12 6 0 0.211091 0.103210 -2.320279 13 52 0 -1.429177 1.541777 1.348589 14 16 0 0.926289 -2.133160 -0.736136 15 52 0 -1.267580 -3.380423 2.812840 16 6 0 1.237712 1.380533 -5.728096 17 52 0 4.974407 2.558675 5.020702 18 8 0 0.560803 2.406617 -5.916638 19 52 0 5.121961 -1.819187 6.319765 20 8 0 2.147700 0.923363 -6.673388 21 48 0 4.070381 -2.668159 3.703431 22 1 0 -0.316875 1.773383 -3.595019 23 48 0 3.926930 1.764902 2.388636 24 1 0 2.664584 -0.903747 -5.194980 25 1 0 2.518386 -2.308853 -3.128244 26 52 0 -3.525068 2.947661 5.951016 27 52 0 0.284094 5.093834 4.808842 28 1 0 -0.474505 0.385637 -1.527266 29 52 0 0.602419 -4.335422 7.627785 30 52 0 -3.354241 -2.149363 7.488284 31 1 0 2.156382 1.516475 -7.458125 32 48 0 0.330808 3.622457 2.253855 33 48 0 -3.463258 1.508067 3.378878 34 48 0 -3.314021 -2.366708 4.545311 35 48 0 0.598271 -4.502076 4.678473 36 48 0 3.036220 4.536220 4.239830 37 48 0 3.323792 -4.016877 6.790981 38 52 0 2.984020 4.236674 1.263784 39 52 0 3.303859 -5.401614 4.144264 40 48 0 -4.476167 0.285631 6.463821 41 52 0 -5.439600 -0.558670 3.774266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.507540 0.000000 3 Te 6.380766 11.238191 0.000000 4 C 6.496012 1.414464 12.269197 0.000000 5 Cd 6.043222 10.409803 2.891669 11.185112 0.000000 6 C 6.402564 2.450925 12.273876 1.414375 10.986968 7 Cd 6.002758 10.006917 2.890239 11.205087 4.703281 8 C 5.291423 2.820842 11.255767 2.435685 9.986235 9 Cd 6.010135 11.438109 2.892609 12.470902 4.701595 10 C 4.004817 2.441666 10.112314 2.820883 9.100076 11 Te 3.027993 6.123647 6.655436 6.637701 4.966769 12 C 4.164217 1.399259 10.114460 2.438925 9.345891 13 Te 2.940644 5.167908 6.839222 6.502453 7.121586 14 S 2.832495 4.125737 8.989037 4.627252 8.058901 15 Te 2.943040 7.759214 6.847453 8.658167 7.126115 16 C 7.884163 2.489246 13.486170 1.485459 12.390827 17 Te 6.934137 9.846266 5.193076 10.465226 2.895003 18 O 8.350493 2.886867 13.752389 2.428879 12.821550 19 Te 6.928832 11.252589 5.197590 11.766616 2.890850 20 O 8.840574 3.693497 14.471148 2.395623 13.177716 21 Cd 4.814742 8.857549 6.227316 9.279097 4.257297 22 H 5.976796 1.085825 11.440265 2.160957 10.785350 23 Cd 4.820841 6.956874 6.220779 7.535458 4.252789 24 H 7.376359 3.428924 13.175933 2.164127 11.744585 25 H 5.585221 3.906440 11.436967 3.423755 10.021147 26 Te 6.800374 10.381212 5.210883 11.732627 7.399394 27 Te 6.837133 9.295740 5.195443 10.426578 5.782147 28 H 3.538391 2.155797 9.382774 3.421856 8.879279 29 Te 6.836640 12.275489 5.195276 13.093520 5.773298 30 Te 6.809832 11.949358 5.208056 13.109707 7.396548 31 H 9.724201 4.438796 15.268164 3.253283 13.986543 32 Cd 4.653493 6.353401 6.175588 7.497089 6.060850 33 Cd 4.612033 7.844570 6.203246 9.215246 7.624365 34 Cd 4.605929 9.379264 6.188448 10.521458 7.604801 35 Cd 4.645292 9.779445 6.174900 10.495038 6.054956 36 Cd 6.784197 8.968608 5.517497 9.811359 4.578147 37 Cd 6.782152 11.775338 5.522000 12.372117 4.572594 38 Te 6.016768 6.400703 7.603511 7.105264 6.373106 39 Te 6.016734 10.328131 7.605211 10.705581 6.369101 40 Cd 6.684062 11.044037 5.550809 12.356324 7.935237 41 Te 5.867744 9.357632 7.607418 10.666810 9.348383 6 7 8 9 10 6 C 0.000000 7 Cd 11.535512 0.000000 8 C 1.399814 10.736381 0.000000 9 Cd 12.332870 4.679347 11.143935 0.000000 10 C 2.446412 9.470378 1.421132 9.964332 0.000000 11 Te 6.181936 6.974884 5.088350 6.981939 4.386419 12 C 2.826906 9.071420 2.454410 10.143951 1.419547 13 Te 7.025791 5.162189 6.394815 7.125073 5.023619 14 S 4.090406 8.738177 2.776807 8.511856 1.807407 15 Te 8.368671 7.124102 7.105241 5.175644 5.966566 16 C 2.532330 12.255711 3.808086 13.824429 4.305861 17 Te 10.378096 5.786277 9.664587 7.409065 8.983120 18 O 3.689918 12.279399 4.861859 14.198584 5.111503 19 Te 11.222783 7.407372 10.089689 5.789952 9.476002 20 O 2.768090 13.402549 4.167898 14.788992 5.033912 21 Cd 8.602000 7.687245 7.374920 6.123789 6.827305 22 H 3.427397 9.949760 3.906472 11.754087 3.432123 23 Cd 7.448970 6.117394 6.771578 7.689215 6.113652 24 H 1.084404 12.524326 2.164521 13.245463 3.434048 25 H 2.162888 11.184023 1.085668 11.205399 2.169717 26 Te 12.255317 2.884763 11.529865 5.769078 10.143429 27 Te 10.971158 2.888847 10.476323 7.379410 9.344561 28 H 3.912569 8.190148 3.440352 9.396310 2.177485 29 Te 12.651885 7.373728 11.322405 2.886072 10.355205 30 Te 13.113205 5.762663 11.965676 2.884312 10.671959 31 H 3.750088 14.098436 5.149669 15.661235 5.976660 32 Cd 8.064175 4.241320 7.617495 7.601272 6.488212 33 Cd 9.730585 4.245002 9.007198 6.081699 7.591047 34 Cd 10.534328 6.068927 9.416227 4.231224 8.110365 35 Cd 9.957171 7.589857 8.592481 4.243635 7.691641 36 Cd 10.116214 4.573214 9.624110 7.920201 8.756666 37 Cd 11.758574 7.917994 10.453625 4.575597 9.730051 38 Te 7.530360 6.377515 7.307270 9.371709 6.619342 39 Te 9.864428 9.366271 8.500965 6.379021 8.011025 40 Cd 12.667512 4.572406 11.734148 4.574604 10.334332 41 Te 11.038591 6.361834 10.188732 6.360660 8.800861 11 12 13 14 15 11 Te 0.000000 12 C 5.017552 0.000000 13 Te 5.111806 4.268553 0.000000 14 S 3.463268 2.832379 4.837299 0.000000 15 Te 5.116769 6.377388 5.137918 4.354762 0.000000 16 C 7.969047 3.781365 7.564243 6.112503 10.094097 17 Te 5.158913 9.088922 7.451468 8.458237 8.894377 18 O 8.658082 4.285065 7.582315 6.897881 10.631868 19 Te 5.152694 10.122382 8.884035 8.215106 7.454007 20 O 8.607178 4.834528 8.805033 6.788604 10.962446 21 Cd 2.872490 7.672007 7.315325 5.466379 5.458416 22 H 6.812138 2.166377 5.072487 4.997975 8.278057 23 Cd 2.874773 6.224352 5.460710 5.827773 7.323746 24 H 6.898587 3.911202 8.096775 4.941095 9.258565 25 H 5.055280 3.434308 7.103002 2.878858 7.125887 26 Te 8.726083 9.511261 5.248961 9.505120 7.415460 27 Te 7.290151 8.702644 5.246499 9.131737 8.843345 28 H 4.944725 1.085669 3.243239 2.988721 5.800750 29 Te 7.290873 10.900393 8.837260 8.655058 5.252867 30 Te 8.734425 10.676778 7.417968 9.271692 5.265875 31 H 9.503185 5.672649 9.508685 7.747136 11.882586 32 Cd 5.297469 5.772532 2.871634 6.513199 7.204695 33 Cd 7.147070 6.924944 2.874143 7.032780 5.388761 34 Cd 7.135821 8.103286 5.389613 6.777053 2.866530 35 Cd 5.295568 8.386961 7.192137 5.919236 2.867070 36 Cd 5.989981 8.406424 6.104566 8.584444 9.123170 37 Cd 5.989565 10.472778 9.116412 8.121200 6.108304 38 Te 5.140147 6.133528 5.171650 6.986324 8.859789 39 Te 5.145086 9.036516 8.855965 6.336713 5.172616 40 Cd 8.993348 9.958116 6.085035 9.320753 6.088074 41 Te 8.753695 8.337378 5.136077 7.959100 5.127609 16 17 18 19 20 16 C 0.000000 17 Te 11.440611 0.000000 18 O 1.243625 11.795272 0.000000 19 Te 13.056667 4.568918 13.725565 0.000000 20 O 1.389481 12.141510 2.300208 13.608447 0.000000 21 Cd 10.647518 5.465552 11.428746 2.944787 11.147830 22 H 2.668537 10.141253 2.561487 11.865515 4.033982 23 Cd 8.559263 2.941948 8.984442 5.452299 9.273302 24 H 2.745562 11.031039 3.988132 11.809576 2.406489 25 H 4.691581 9.804601 5.817468 9.812402 4.811723 26 Te 12.709903 8.559081 12.562972 9.880785 13.987624 27 Te 11.212718 5.335818 11.060453 8.571913 12.357486 28 H 4.644188 8.791395 4.941944 9.887243 5.800662 29 Te 14.541503 8.569699 15.129714 5.335599 15.315556 30 Te 14.429793 9.880332 14.689332 8.562736 15.500514 31 H 1.963526 12.835443 2.390483 14.482802 0.983702 32 Cd 8.340279 5.509091 8.263663 8.312535 9.501677 33 Cd 10.249506 8.659882 10.168927 9.665683 11.527046 34 Cd 11.844956 9.653157 12.134714 8.637955 12.904037 35 Cd 11.971243 8.313959 12.648630 5.509584 12.676785 36 Cd 10.609078 2.876980 10.668493 7.004830 11.529984 37 Cd 13.791702 7.006875 14.504447 2.878420 14.390219 38 Te 7.752001 4.570750 7.796124 8.173566 8.641537 39 Te 12.154422 8.180775 13.027455 4.568597 12.584261 40 Cd 13.508888 9.826631 13.533123 9.827262 14.726458 41 Te 11.774629 10.941800 11.777580 10.936866 12.996808 21 22 23 24 25 21 Cd 0.000000 22 H 9.604306 0.000000 23 Cd 4.626153 7.335809 0.000000 24 H 9.179932 4.314626 8.137964 0.000000 25 H 7.014954 4.992118 7.001103 2.503417 0.000000 26 Te 9.709784 10.138946 8.343964 13.318347 12.107321 27 Te 8.706689 9.056017 5.496311 11.904376 11.081027 28 H 7.572441 2.495254 6.050561 4.996852 4.333683 29 Te 5.496097 12.810697 8.701437 13.433251 11.111709 30 Te 8.349807 12.143029 9.713049 14.094077 12.133583 31 H 12.072900 4.594191 10.007761 3.352249 5.788960 32 Cd 7.460397 6.168298 4.049786 9.023202 8.302585 33 Cd 8.619856 7.655414 7.460658 10.811029 9.627647 34 Cd 7.438349 9.611879 8.611203 11.522033 9.638660 35 Cd 4.045926 10.424470 7.456430 10.709935 8.333181 36 Cd 7.297965 8.958871 3.449708 10.897110 10.070337 37 Cd 3.451000 12.435858 7.292008 12.401185 10.097378 38 Te 7.403295 6.369590 2.874723 8.260848 7.896243 39 Te 2.872919 11.157366 7.404688 10.385613 7.941757 40 Cd 9.454528 10.986054 9.455549 13.723432 12.151659 41 Te 9.741391 9.272926 9.749402 12.093149 10.678825 26 27 28 29 30 26 Te 0.000000 27 Te 4.518886 0.000000 28 H 8.473169 7.930249 0.000000 29 Te 8.537622 9.846758 10.356791 0.000000 30 Te 5.326540 8.537025 9.797921 4.522551 0.000000 31 H 14.633258 12.914389 6.586005 16.255590 16.346268 32 Cd 5.384434 2.948744 5.042064 9.606286 8.619323 33 Cd 2.948244 5.380071 5.853438 8.290314 5.502354 34 Cd 5.501187 8.287072 7.246685 5.358730 2.951262 35 Cd 8.609290 9.601937 7.971938 2.954020 5.390050 36 Cd 6.964350 2.865119 7.925397 9.803452 9.802421 37 Cd 9.803938 9.806818 10.149011 2.864888 6.969215 38 Te 8.124034 4.537815 5.880633 10.938619 10.940724 39 Te 10.936589 10.941438 8.940614 4.535357 8.129570 40 Cd 2.872971 6.965476 8.937604 6.964264 2.870094 41 Te 4.549509 8.110599 7.324624 8.100583 4.546752 31 32 33 34 35 31 H 0.000000 32 Cd 10.103982 0.000000 33 Cd 12.207419 4.486787 0.000000 34 Cd 13.750888 7.376018 4.049287 0.000000 35 Cd 13.636264 8.482827 7.369314 4.459098 0.000000 36 Cd 12.113428 3.478263 7.221784 9.384524 9.371596 37 Cd 15.330292 9.375653 9.393163 7.199073 3.482323 38 Te 9.173667 2.897764 7.313434 9.697340 9.680789 39 Te 13.556995 9.687442 9.701721 7.291628 2.900820 40 Cd 15.470173 7.208691 3.469468 3.473638 7.201355 41 Te 13.717572 7.286363 2.886809 2.895098 7.268007 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.930092 0.000000 38 Te 2.991539 9.939138 0.000000 39 Te 9.941897 2.987140 10.064595 0.000000 40 Cd 8.913451 8.913920 9.914914 9.912311 0.000000 41 Te 9.900211 9.892259 10.012753 10.001954 2.979052 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.878067 0.024970 2.517772 2 6 0 -5.618342 0.820743 5.206551 3 52 0 1.631435 0.080313 -3.348531 4 6 0 -6.415661 -0.111246 5.911098 5 48 0 -0.018161 -2.269883 -3.006244 6 6 0 -5.897382 -1.387189 6.233295 7 48 0 0.010219 2.432305 -2.908902 8 6 0 -4.593470 -1.726445 5.853559 9 48 0 3.722225 0.047633 -1.349853 10 6 0 -3.788712 -0.794873 5.143521 11 52 0 -2.102247 -2.548170 1.493527 12 6 0 -4.315602 0.483683 4.822904 13 52 0 -2.173629 2.555819 1.766967 14 16 0 -2.100538 -1.278230 4.715557 15 52 0 1.897622 -0.060738 3.492292 16 6 0 -7.792970 0.290766 6.295799 17 52 0 -2.834216 -2.557102 -3.613187 18 8 0 -8.318183 1.391870 6.054293 19 52 0 0.783172 -4.887558 -2.077450 20 8 0 -8.475647 -0.708804 6.978051 21 48 0 -0.008601 -4.351031 0.707690 22 1 0 -6.033140 1.795834 4.969578 23 48 0 -3.673450 -1.996373 -0.849796 24 1 0 -6.517766 -2.093137 6.774307 25 1 0 -4.186271 -2.703059 6.096645 26 52 0 0.783975 4.989919 -1.821811 27 52 0 -2.809252 2.775723 -3.436241 28 1 0 -3.707743 1.204448 4.284682 29 52 0 4.995790 -2.244555 -0.144316 30 52 0 5.012456 2.277023 -0.052017 31 1 0 -9.381267 -0.406947 7.215551 32 48 0 -3.580603 2.048974 -0.684525 33 48 0 -0.024950 4.266211 0.919361 34 48 0 3.180684 2.187098 2.260227 35 48 0 3.144226 -2.270663 2.157262 36 48 0 -3.881676 0.121979 -3.564518 37 48 0 3.194683 -4.430695 -0.573725 38 52 0 -5.647324 0.071876 -1.150127 39 52 0 2.332228 -5.054871 2.217257 40 48 0 3.197355 4.480385 -0.348741 41 52 0 2.320219 4.944124 2.460231 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0100787 0.0095653 0.0080689 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3885.5414658367 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15801 LenP2D= 42036. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7603 S= 0.5052 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) = -1160.85511102 A.U. after 8 cycles Convg = 0.4445D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7603 S= 0.5052 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7603, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15801 LenP2D= 42036. 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 -0.000004034 -0.000018142 0.000005957 2 6 -0.000004443 0.000005928 0.000009558 3 52 0.000008856 -0.000004607 -0.000008690 4 6 0.000013184 -0.000002417 -0.000012724 5 48 0.000012138 -0.000006474 0.000001224 6 6 -0.000007681 -0.000000218 0.000001556 7 48 -0.000003898 0.000003907 0.000004023 8 6 -0.000007323 0.000017960 -0.000009323 9 48 0.000000284 0.000003639 0.000007409 10 6 0.000003323 -0.000017341 0.000013657 11 52 -0.000003583 0.000000028 -0.000002158 12 6 0.000004971 -0.000002411 -0.000001260 13 52 0.000016935 0.000000032 0.000004262 14 16 -0.000005442 0.000018367 -0.000009080 15 52 -0.000001347 0.000011015 -0.000008096 16 6 -0.000004449 0.000013893 -0.000000737 17 52 -0.000002957 -0.000014764 0.000007853 18 8 0.000003874 -0.000003479 0.000001781 19 52 -0.000007037 0.000002768 0.000010835 20 8 -0.000003306 0.000003900 0.000001619 21 48 0.000001422 -0.000008320 -0.000010423 22 1 -0.000004282 0.000001383 0.000001894 23 48 -0.000005381 -0.000007299 -0.000014036 24 1 0.000001086 0.000001744 0.000000078 25 1 -0.000000911 -0.000001182 -0.000001255 26 52 0.000015906 0.000005767 0.000005395 27 52 -0.000004555 -0.000003476 0.000012382 28 1 -0.000002251 0.000001236 0.000002268 29 52 -0.000014124 0.000002056 0.000001469 30 52 0.000012751 -0.000016526 -0.000004237 31 1 0.000000309 0.000003462 0.000000054 32 48 -0.000002479 0.000008085 0.000006000 33 48 -0.000009232 -0.000007631 -0.000014137 34 48 -0.000000198 -0.000005327 0.000010493 35 48 0.000003043 -0.000008006 -0.000007361 36 48 0.000002066 0.000002222 0.000003751 37 48 0.000004095 0.000002075 -0.000004443 38 52 0.000003709 0.000001881 -0.000000143 39 52 -0.000003512 0.000003272 -0.000004086 40 48 -0.000003316 0.000005835 -0.000000741 41 52 -0.000002210 0.000007165 -0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018367 RMS 0.000007389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000017838 RMS 0.000003436 Search for a local minimum. Step number 66 out of a maximum of 100 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 DE= 1.55D-07 DEPred=-7.37D-08 R=-2.11D+00 Trust test=-2.11D+00 RLast= 3.07D-03 DXMaxT set to 1.50D+00 ITU= -1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 -1 0 ITU= 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00137 0.00194 0.00301 0.00403 0.00467 Eigenvalues --- 0.00640 0.00721 0.00891 0.00972 0.01121 Eigenvalues --- 0.01329 0.01350 0.01416 0.01425 0.01536 Eigenvalues --- 0.01658 0.01736 0.01808 0.01896 0.01935 Eigenvalues --- 0.02073 0.02269 0.02309 0.02438 0.02480 Eigenvalues --- 0.02565 0.02697 0.02836 0.02867 0.02902 Eigenvalues --- 0.02928 0.03050 0.03838 0.03981 0.04180 Eigenvalues --- 0.04732 0.04920 0.05237 0.05452 0.05635 Eigenvalues --- 0.05779 0.05842 0.05973 0.06262 0.06281 Eigenvalues --- 0.06444 0.06465 0.06615 0.06649 0.06696 Eigenvalues --- 0.06744 0.06806 0.06866 0.07054 0.07152 Eigenvalues --- 0.07233 0.07409 0.07488 0.07575 0.07625 Eigenvalues --- 0.07763 0.07801 0.07894 0.08006 0.08161 Eigenvalues --- 0.08231 0.08299 0.08380 0.08561 0.08596 Eigenvalues --- 0.08740 0.09011 0.09149 0.09574 0.09937 Eigenvalues --- 0.10249 0.10976 0.11432 0.11542 0.12284 Eigenvalues --- 0.12826 0.13436 0.13603 0.14104 0.14422 Eigenvalues --- 0.15178 0.15632 0.15902 0.16064 0.16108 Eigenvalues --- 0.16364 0.17763 0.20351 0.21484 0.22094 Eigenvalues --- 0.23182 0.24226 0.25269 0.25523 0.25865 Eigenvalues --- 0.25940 0.27719 0.27846 0.28818 0.29200 Eigenvalues --- 0.30052 0.33703 0.37058 0.37202 0.37224 Eigenvalues --- 0.37277 0.38851 0.43266 0.44747 0.55022 Eigenvalues --- 0.62884 0.84664 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-1.42892575D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.66360 -0.64546 -0.25759 0.29040 -0.05096 Iteration 1 RMS(Cart)= 0.00046581 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 12.05790 0.00000 0.00021 -0.00027 -0.00006 12.05784 R2 5.72208 0.00000 -0.00007 0.00000 -0.00007 5.72201 R3 5.55701 0.00000 -0.00011 0.00005 -0.00007 5.55695 R4 5.35264 0.00000 -0.00027 -0.00008 -0.00035 5.35228 R5 5.56154 -0.00001 -0.00023 -0.00001 -0.00024 5.56130 R6 2.67295 0.00001 -0.00001 0.00002 0.00001 2.67296 R7 2.64422 0.00000 -0.00002 0.00001 -0.00001 2.64421 R8 2.05191 0.00000 0.00000 0.00000 0.00000 2.05191 R9 5.46446 -0.00001 -0.00011 -0.00001 -0.00011 5.46435 R10 5.46176 0.00000 -0.00003 0.00001 -0.00002 5.46174 R11 5.46624 0.00000 -0.00015 -0.00003 -0.00018 5.46606 R12 2.67278 0.00000 -0.00002 0.00001 -0.00001 2.67277 R13 2.80711 0.00000 -0.00001 0.00002 0.00000 2.80711 R14 5.47076 -0.00001 -0.00013 -0.00004 -0.00017 5.47059 R15 5.46292 -0.00001 -0.00005 -0.00009 -0.00014 5.46277 R16 2.64526 0.00000 0.00000 0.00000 -0.00001 2.64526 R17 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R18 5.45141 -0.00001 -0.00007 -0.00004 -0.00011 5.45131 R19 5.45913 -0.00001 -0.00002 -0.00004 -0.00007 5.45906 R20 2.68555 0.00000 -0.00001 0.00000 -0.00002 2.68554 R21 2.05162 0.00000 0.00000 0.00000 0.00001 2.05162 R22 5.45389 -0.00001 -0.00004 0.00000 -0.00004 5.45384 R23 5.45056 0.00000 0.00002 -0.00001 0.00001 5.45057 R24 2.68255 -0.00001 0.00002 -0.00002 0.00000 2.68256 R25 3.41550 -0.00001 -0.00004 -0.00003 -0.00007 3.41543 R26 5.42822 0.00000 0.00005 0.00003 0.00009 5.42831 R27 5.43253 0.00000 0.00001 0.00000 0.00001 5.43254 R28 2.05162 0.00000 0.00001 0.00000 0.00001 2.05163 R29 5.42660 0.00000 0.00000 0.00002 0.00001 5.42661 R30 5.43134 0.00000 -0.00001 -0.00001 -0.00002 5.43132 R31 5.41696 0.00000 0.00004 0.00000 0.00004 5.41700 R32 5.41798 0.00000 -0.00002 -0.00001 -0.00002 5.41795 R33 2.35011 -0.00001 -0.00001 0.00000 -0.00001 2.35010 R34 2.62574 0.00000 0.00000 0.00000 0.00000 2.62574 R35 5.55948 0.00001 -0.00010 0.00008 -0.00001 5.55946 R36 5.43670 0.00001 0.00012 0.00000 0.00012 5.43682 R37 5.56484 0.00001 -0.00007 0.00015 0.00007 5.56492 R38 5.43942 0.00000 0.00003 -0.00005 -0.00002 5.43940 R39 1.85893 0.00000 0.00000 0.00000 0.00000 1.85893 R40 5.42903 0.00000 0.00006 -0.00004 0.00001 5.42905 R41 7.65299 0.00000 -0.00009 0.00011 0.00002 7.65301 R42 5.43244 0.00000 0.00001 0.00001 0.00002 5.43246 R43 5.57137 0.00001 0.00006 0.00012 0.00018 5.57155 R44 5.42913 0.00000 0.00011 -0.00001 0.00010 5.42923 R45 5.57232 0.00000 0.00004 0.00002 0.00006 5.57238 R46 5.41429 0.00000 0.00005 0.00003 0.00008 5.41437 R47 5.58229 0.00001 -0.00015 0.00010 -0.00005 5.58224 R48 5.41385 0.00000 0.00003 0.00001 0.00004 5.41390 R49 5.57708 -0.00001 -0.00028 0.00001 -0.00027 5.57681 R50 5.42369 0.00001 0.00016 0.00003 0.00019 5.42388 R51 5.47598 0.00000 -0.00003 0.00002 -0.00001 5.47597 R52 7.65204 0.00000 -0.00012 0.00011 -0.00001 7.65204 R53 5.45528 0.00000 -0.00011 -0.00002 -0.00013 5.45515 R54 5.47094 0.00001 0.00002 0.00004 0.00006 5.47100 R55 5.48176 0.00000 0.00005 0.00000 0.00004 5.48180 A1 1.42568 0.00000 0.00004 0.00006 0.00009 1.42577 A2 1.50182 0.00000 -0.00011 -0.00001 -0.00012 1.50170 A3 2.66180 0.00000 0.00006 0.00008 0.00014 2.66194 A4 1.50450 0.00000 -0.00002 0.00005 0.00003 1.50453 A5 2.05656 0.00000 -0.00005 -0.00002 -0.00006 2.05649 A6 1.26296 0.00000 0.00002 0.00002 0.00005 1.26300 A7 2.05845 0.00000 0.00008 0.00005 0.00013 2.05858 A8 1.98661 0.00000 0.00004 -0.00004 0.00000 1.98661 A9 2.12366 0.00000 -0.00006 -0.00001 -0.00007 2.12359 A10 1.70795 0.00000 0.00005 -0.00005 0.00000 1.70795 A11 2.09747 0.00000 0.00000 0.00001 0.00000 2.09747 A12 2.07724 0.00000 0.00000 0.00001 0.00000 2.07725 A13 2.10847 0.00000 0.00000 -0.00001 -0.00001 2.10847 A14 1.22363 0.00000 -0.00003 -0.00002 -0.00005 1.22358 A15 1.20960 0.00000 0.00006 0.00003 0.00009 1.20969 A16 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-0.00004 -0.00001 -0.00005 0.44366 D187 0.15324 0.00000 -0.00016 0.00006 -0.00010 0.15315 D188 1.70275 0.00000 0.00002 0.00008 0.00009 1.70284 D189 0.57339 0.00000 0.00006 -0.00001 0.00004 0.57343 D190 -1.45013 0.00001 0.00009 0.00002 0.00011 -1.45003 D191 -2.26328 0.00001 0.00008 0.00004 0.00012 -2.26316 D192 2.40778 0.00000 -0.00003 -0.00004 -0.00008 2.40770 D193 0.38425 0.00000 0.00000 -0.00001 -0.00001 0.38424 D194 -0.42889 0.00000 -0.00001 0.00001 0.00000 -0.42889 D195 -0.16773 0.00000 0.00015 -0.00004 0.00012 -0.16761 D196 -1.71176 0.00000 0.00002 -0.00004 -0.00002 -1.71178 D197 -0.01110 0.00000 -0.00009 -0.00009 -0.00019 -0.01129 D198 2.34800 -0.00001 -0.00015 -0.00009 -0.00024 2.34776 D199 -2.35026 0.00000 0.00005 -0.00001 0.00004 -2.35022 D200 0.00884 0.00000 -0.00001 0.00000 -0.00001 0.00882 D201 1.19998 0.00000 -0.00018 -0.00003 -0.00021 1.19977 D202 -1.67586 0.00000 0.00003 0.00001 0.00005 -1.67582 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002271 0.001800 NO RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-3.372483D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.030924 -0.987233 1.694644 2 6 0 0.294591 0.883609 -3.479120 3 52 0 0.895439 0.850141 7.743648 4 6 0 1.182379 0.520317 -4.518630 5 48 0 3.454827 0.539726 6.434228 6 6 0 1.987644 -0.635489 -4.391750 7 48 0 -0.664574 2.805353 6.295571 8 6 0 1.904685 -1.419687 -3.235194 9 48 0 -0.513554 -1.673890 7.640527 10 6 0 1.016179 -1.058182 -2.186640 11 52 0 3.057143 -0.884685 1.692601 12 6 0 0.211450 0.103549 -2.320455 13 52 0 -1.428554 1.542137 1.349106 14 16 0 0.926652 -2.132509 -0.735989 15 52 0 -1.267287 -3.380068 2.812562 16 6 0 1.237356 1.379952 -5.728837 17 52 0 4.974310 2.558573 5.021450 18 8 0 0.560501 2.406050 -5.917467 19 52 0 5.121813 -1.819238 6.320140 20 8 0 2.147075 0.922467 -6.674233 21 48 0 4.070699 -2.668044 3.703521 22 1 0 -0.316618 1.773505 -3.595424 23 48 0 3.926911 1.765334 2.389200 24 1 0 2.664067 -0.904412 -5.195535 25 1 0 2.518153 -2.309042 -3.128482 26 52 0 -3.525111 2.947615 5.951157 27 52 0 0.284043 5.094146 4.810044 28 1 0 -0.473886 0.386251 -1.527309 29 52 0 0.602073 -4.335559 7.627476 30 52 0 -3.354247 -2.149749 7.487884 31 1 0 2.155664 1.515407 -7.459104 32 48 0 0.330870 3.623100 2.254830 33 48 0 -3.463164 1.508148 3.378844 34 48 0 -3.313934 -2.366700 4.545026 35 48 0 0.598286 -4.502165 4.678186 36 48 0 3.036181 4.536423 4.240981 37 48 0 3.323550 -4.016918 6.790970 38 52 0 2.984101 4.237398 1.264878 39 52 0 3.304004 -5.401491 4.144153 40 48 0 -4.476170 0.285449 6.463618 41 52 0 -5.439471 -0.558588 3.773921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.507940 0.000000 3 Te 6.380735 11.238891 0.000000 4 C 6.496409 1.414472 12.270069 0.000000 5 Cd 6.043044 10.410563 2.891609 11.186130 0.000000 6 C 6.402864 2.450914 12.274685 1.414368 10.987974 7 Cd 6.002995 10.007881 2.890229 11.206230 4.703377 8 C 5.291625 2.820829 11.256362 2.435683 9.986990 9 Cd 6.010115 11.438551 2.892512 12.471401 4.701415 10 C 4.005013 2.441668 10.112710 2.820897 9.100533 11 Te 3.027957 6.124154 6.655656 6.638386 4.966903 12 C 4.164543 1.399253 10.114911 2.438929 9.346349 13 Te 2.940609 5.168623 6.838857 6.503186 7.121145 14 S 2.832307 4.125680 8.988961 4.627231 8.058816 15 Te 2.942915 7.759101 6.847457 8.657958 7.125982 16 C 7.884612 2.489255 13.487234 1.485461 12.392067 17 Te 6.933790 9.847078 5.192908 10.466439 2.894912 18 O 8.350991 2.886879 13.753513 2.428881 12.822818 19 Te 6.928535 11.253130 5.197518 11.767395 2.890773 20 O 8.840992 3.693501 14.472288 2.395617 13.179092 21 Cd 4.814613 8.857966 6.227562 9.279645 4.257446 22 H 5.977230 1.085826 11.440990 2.160968 10.786099 23 Cd 4.820555 6.957612 6.220733 7.536620 4.252909 24 H 7.376643 3.428923 13.176834 2.164128 11.745732 25 H 5.585341 3.906430 11.437519 3.423753 10.021889 26 Te 6.800465 10.381733 5.210920 11.733230 7.399379 27 Te 6.837612 9.297256 5.195326 10.428378 5.782264 28 H 3.538682 2.155804 9.383011 3.421870 8.879438 29 Te 6.836373 12.275615 5.195290 13.093670 5.773253 30 Te 6.809733 11.949496 5.208127 13.109791 7.396415 31 H 9.724651 4.438810 15.269395 3.253287 13.988012 32 Cd 4.653917 6.354865 6.175367 7.498806 6.060830 33 Cd 4.612169 7.844899 6.203379 9.215584 7.624422 34 Cd 4.606048 9.379386 6.188544 10.521481 7.604769 35 Cd 4.645232 9.779593 6.175155 10.495139 6.055095 36 Cd 6.784260 8.969913 5.517257 9.813077 4.578120 37 Cd 6.781809 11.775589 5.521919 12.372477 4.572473 38 Te 6.016870 6.402099 7.603321 7.107169 6.373111 39 Te 6.016546 10.328278 7.605291 10.705742 6.369086 40 Cd 6.684065 11.044274 5.550814 12.356542 7.935126 41 Te 5.867908 9.357671 7.607518 10.666740 9.348371 6 7 8 9 10 6 C 0.000000 7 Cd 11.536572 0.000000 8 C 1.399811 10.737204 0.000000 9 Cd 12.333287 4.679245 11.144228 0.000000 10 C 2.446410 9.470995 1.421124 9.964557 0.000000 11 Te 6.182658 6.975306 5.088964 6.982159 4.386816 12 C 2.826889 9.072104 2.454392 10.144264 1.419547 13 Te 7.026372 5.162063 6.395209 7.124748 5.023931 14 S 4.090399 8.738268 2.776813 8.511788 1.807369 15 Te 8.368357 7.124188 7.104917 5.175752 5.966354 16 C 2.532338 12.257059 3.808092 13.825033 4.305877 17 Te 10.379332 5.786302 9.665470 7.408776 8.983556 18 O 3.689920 12.280821 4.861860 14.199250 5.111518 19 Te 11.223585 7.407410 10.090290 5.789811 9.476325 20 O 2.768099 13.403971 4.167904 14.789603 5.033923 21 Cd 8.602547 7.687627 7.375349 6.124029 6.827573 22 H 3.427391 9.950757 3.906460 11.754570 3.432123 23 Cd 7.450234 6.117444 6.772560 7.689112 6.114158 24 H 1.084406 12.525483 2.164511 13.245900 3.434040 25 H 2.162884 11.184792 1.085672 11.205633 2.169710 26 Te 12.255808 2.884706 11.530181 5.769034 10.143642 27 Te 10.972875 2.888812 10.477707 7.379302 9.345627 28 H 3.912558 8.190596 3.440332 9.396540 2.177476 29 Te 12.651961 7.373669 11.322398 2.886049 10.355171 30 Te 13.113142 5.762724 11.965524 2.884316 10.671858 31 H 3.750099 14.099957 5.149678 15.661903 5.976677 32 Cd 8.065824 4.241132 7.618856 7.601111 6.489277 33 Cd 9.730808 4.245249 9.007304 6.081735 7.591125 34 Cd 10.534220 6.069073 9.416084 4.231340 8.110328 35 Cd 9.957171 7.590163 8.592435 4.243913 7.691651 36 Cd 10.117913 4.573131 9.625421 7.919945 8.757531 37 Cd 11.758909 7.917951 10.453839 4.575467 9.730137 38 Te 7.532290 6.377418 7.308789 9.371544 6.620338 39 Te 9.864544 9.366456 8.501036 6.379137 8.011081 40 Cd 12.667598 4.572353 11.734128 4.574543 10.334322 41 Te 11.038394 6.361954 10.188514 6.360754 8.800755 11 12 13 14 15 11 Te 0.000000 12 C 5.017888 0.000000 13 Te 5.111647 4.269055 0.000000 14 S 3.463251 2.832314 4.837111 0.000000 15 Te 5.116829 6.377312 5.137685 4.354535 0.000000 16 C 7.969815 3.781369 7.565095 6.112484 10.093885 17 Te 5.158758 9.089310 7.450900 8.458007 8.894052 18 O 8.658828 4.285072 7.583256 6.897848 10.631715 19 Te 5.152704 10.122680 8.883542 8.215014 7.453851 20 O 8.608016 4.834527 8.805855 6.788597 10.962159 21 Cd 2.872536 7.672276 7.315099 5.466358 5.458469 22 H 6.812595 2.166369 5.073294 4.997904 8.278005 23 Cd 2.874778 6.224712 5.460094 5.827653 7.323530 24 H 6.899371 3.911189 8.097375 4.941092 9.258187 25 H 5.055902 3.434295 7.103301 2.878900 7.125493 26 Te 8.726276 9.511581 5.248790 9.504935 7.415398 27 Te 7.290744 8.703755 5.246698 9.132139 8.843577 28 H 4.944822 1.085674 3.243644 2.988620 5.800786 29 Te 7.290997 10.900441 8.836780 8.654844 5.252702 30 Te 8.734507 10.676847 7.417743 9.271379 5.265712 31 H 9.504042 5.672656 9.509570 7.747132 11.882314 32 Cd 5.297999 5.773625 2.871640 6.513600 7.204826 33 Cd 7.147270 6.925150 2.874131 7.032547 5.388618 34 Cd 7.136057 8.103412 5.389579 6.776911 2.866550 35 Cd 5.295834 8.387087 7.191971 5.919154 2.867058 36 Cd 5.990250 8.407255 6.104306 8.584580 9.123105 37 Cd 5.989593 10.472893 9.115891 8.121036 6.108118 38 Te 5.140430 6.134404 5.171369 6.986579 8.859764 39 Te 5.145151 9.036621 8.855697 6.336705 5.172619 40 Cd 8.993476 9.958254 6.084854 9.320480 6.087952 41 Te 8.753895 8.337431 5.136168 7.958897 5.127580 16 17 18 19 20 16 C 0.000000 17 Te 11.442143 0.000000 18 O 1.243620 11.796816 0.000000 19 Te 13.057628 4.568761 13.726530 0.000000 20 O 1.389480 12.143273 2.300202 13.609545 0.000000 21 Cd 10.648168 5.465434 11.429406 2.944827 11.148537 22 H 2.668552 10.142029 2.561510 11.866033 4.033994 23 Cd 8.560651 2.941940 8.985764 5.452452 9.274915 24 H 2.745584 11.032509 3.988149 11.810511 2.406515 25 H 4.691585 9.805497 5.817468 9.813022 4.811725 26 Te 12.710662 8.558964 12.563828 9.880705 13.988402 27 Te 11.214814 5.335956 11.062630 8.572005 12.359708 28 H 4.644204 8.791363 4.941967 9.887288 5.800672 29 Te 14.541725 8.569532 15.129987 5.335639 15.315768 30 Te 14.429946 9.880104 14.689588 8.562503 15.500600 31 H 1.963533 12.837336 2.390489 14.483972 0.983705 32 Cd 8.342204 5.508987 8.265615 8.312575 9.503693 33 Cd 10.249936 8.659821 10.169440 9.665637 11.527452 34 Cd 11.844995 9.652993 12.134832 8.637857 12.903991 35 Cd 11.971376 8.313930 12.648823 5.509665 12.676861 36 Cd 10.611143 2.877041 10.670593 7.004797 11.532263 37 Cd 13.792171 7.006661 14.504942 2.878407 14.390737 38 Te 7.754235 4.570692 7.798317 8.173636 8.644007 39 Te 12.154626 8.180598 13.027690 4.568576 12.584450 40 Cd 13.509192 9.826418 13.533524 9.827083 14.726720 41 Te 11.774565 10.941656 11.777595 10.936781 12.996658 21 22 23 24 25 21 Cd 0.000000 22 H 9.604713 0.000000 23 Cd 4.626333 7.336438 0.000000 24 H 9.180534 4.314635 8.139442 0.000000 25 H 7.015379 4.992109 7.002139 2.503395 0.000000 26 Te 9.709986 10.139536 8.343738 13.318888 12.107574 27 Te 8.707166 9.057557 5.496541 11.906251 11.082356 28 H 7.572553 2.495257 6.050449 4.996844 4.333666 29 Te 5.496307 12.810860 8.701436 13.433324 11.111650 30 Te 8.349842 12.143263 9.712864 14.093973 12.133329 31 H 12.073642 4.594216 10.009439 3.352274 5.788964 32 Cd 7.460798 6.169742 4.049798 9.024972 8.303889 33 Cd 8.620039 7.655821 7.460479 10.811262 9.627688 34 Cd 7.438531 9.612082 8.611105 11.521862 9.638427 35 Cd 4.046186 10.424669 7.456591 10.709886 8.333051 36 Cd 7.298180 8.960147 3.449845 10.899037 10.071631 37 Cd 3.451092 12.436117 7.292055 12.401569 10.097575 38 Te 7.403567 6.370875 2.874734 8.263024 7.897759 39 Te 2.872927 11.157532 7.404813 10.385712 7.941789 40 Cd 9.454640 10.986379 9.455301 13.723505 12.151556 41 Te 9.741565 9.273054 9.749214 12.092893 10.678531 26 27 28 29 30 26 Te 0.000000 27 Te 4.518781 0.000000 28 H 8.473371 7.931000 0.000000 29 Te 8.537466 9.846745 10.356798 0.000000 30 Te 5.326711 8.537095 9.798034 4.522137 0.000000 31 H 14.634123 12.916746 6.586025 16.255841 16.346405 32 Cd 5.384023 2.948777 5.042757 9.606202 8.619207 33 Cd 2.948338 5.380453 5.853612 8.290111 5.502389 34 Cd 5.501250 8.287333 7.246920 5.358453 2.951120 35 Cd 8.609419 9.602360 7.972097 2.953994 5.389878 36 Cd 6.964163 2.865161 7.925760 9.803331 9.802288 37 Cd 9.803784 9.806842 10.148999 2.864910 6.968858 38 Te 8.123706 4.537900 5.880928 10.938570 10.940572 39 Te 10.936620 10.941753 8.940687 4.535436 8.129371 40 Cd 2.873022 6.965450 8.937748 6.963967 2.870195 41 Te 4.549570 8.110829 7.324806 8.100349 4.546809 31 32 33 34 35 31 H 0.000000 32 Cd 10.106076 0.000000 33 Cd 12.207883 4.486772 0.000000 34 Cd 13.750869 7.376130 4.049283 0.000000 35 Cd 13.636364 8.483166 7.369364 4.459082 0.000000 36 Cd 12.115851 3.478170 7.221857 9.384536 9.371796 37 Cd 15.330858 9.375637 9.393000 7.198867 3.482296 38 Te 9.176241 2.897758 7.313336 9.697357 9.681052 39 Te 13.557202 9.687740 9.701720 7.291623 2.900843 40 Cd 15.470495 7.208428 3.469438 3.473569 7.201328 41 Te 13.717449 7.286356 2.886740 2.895130 7.268012 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.929987 0.000000 38 Te 2.991542 9.939148 0.000000 39 Te 9.941994 2.987150 10.064827 0.000000 40 Cd 8.913266 8.913650 9.914658 9.912230 0.000000 41 Te 9.900199 9.892076 10.012659 10.001956 2.979063 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.878213 0.024334 2.517625 2 6 0 -5.618445 0.819507 5.207476 3 52 0 1.631480 0.080838 -3.348552 4 6 0 -6.415356 -0.112542 5.912421 5 48 0 -0.017726 -2.269591 -3.006490 6 6 0 -5.896746 -1.388371 6.234513 7 48 0 0.010098 2.432690 -2.908855 8 6 0 -4.592933 -1.727457 5.854296 9 48 0 3.722146 0.048233 -1.349882 10 6 0 -3.788591 -0.795836 5.143867 11 52 0 -2.102197 -2.548782 1.493194 12 6 0 -4.315818 0.482600 4.823329 13 52 0 -2.173979 2.555033 1.766798 14 16 0 -2.100543 -1.278898 4.715227 15 52 0 1.897313 -0.060904 3.492274 16 6 0 -7.792561 0.289316 6.297662 17 52 0 -2.833658 -2.557091 -3.613437 18 8 0 -8.318010 1.390341 6.056338 19 52 0 0.783861 -4.887185 -2.077926 20 8 0 -8.474832 -0.710318 6.980225 21 48 0 -0.008233 -4.351317 0.707291 22 1 0 -6.033473 1.794521 4.970584 23 48 0 -3.673239 -1.996509 -0.850130 24 1 0 -6.516801 -2.094386 6.775818 25 1 0 -4.185491 -2.703989 6.097317 26 52 0 0.783327 4.990186 -1.821260 27 52 0 -2.809287 2.775879 -3.436609 28 1 0 -3.708273 1.203394 4.284782 29 52 0 4.995995 -2.243721 -0.144257 30 52 0 5.012108 2.277435 -0.051446 31 1 0 -9.380412 -0.408592 7.218052 32 48 0 -3.580746 2.048862 -0.684958 33 48 0 -0.025551 4.266082 0.919924 34 48 0 3.180313 2.187199 2.260586 35 48 0 3.144459 -2.270543 2.157303 36 48 0 -3.881379 0.121957 -3.564944 37 48 0 3.195208 -4.430081 -0.574034 38 52 0 -5.647252 0.071585 -1.150720 39 52 0 2.332723 -5.054861 2.216814 40 48 0 3.196724 4.480705 -0.348100 41 52 0 2.319436 4.944107 2.460893 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0100781 0.0095651 0.0080692 Standard basis: LANL2DZ (5D, 7F) There are 437 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. 437 basis functions, 881 primitive gaussians, 463 cartesian basis functions 152 alpha electrons 151 beta electrons nuclear repulsion energy 3885.4827503277 Hartrees. Warning! Te atom 3 may be hypervalent but has no d functions. Warning! Te atom 13 may be hypervalent but has no d functions. Warning! Te atom 15 may be hypervalent but has no d functions. NAtoms= 41 NActive= 41 NUniq= 41 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15801 LenP2D= 42036. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 437 RedAO= T NBF= 437 NBsUse= 437 1.00D-06 NBFU= 437 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7603 S= 0.5052 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) = -1160.85511090 A.U. after 7 cycles Convg = 0.7459D-08 -V/T = 2.1822 = 0.0000 = 0.0000 = 0.5000 = 0.7604 S= 0.5052 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7604, after 0.7501 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17955 NPrTT= 68625 LenC2= 15801 LenP2D= 42036. 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 -0.000003810 -0.000008536 0.000009748 2 6 -0.000002776 0.000009995 0.000005522 3 52 0.000006069 -0.000002064 -0.000002867 4 6 0.000004460 0.000000561 -0.000008774 5 48 0.000010957 -0.000006499 -0.000000315 6 6 -0.000002047 -0.000002418 -0.000002300 7 48 -0.000002803 0.000002199 0.000003114 8 6 -0.000000757 0.000007876 -0.000008038 9 48 -0.000002725 -0.000000968 0.000003144 10 6 -0.000001351 -0.000001702 0.000014929 11 52 -0.000001111 -0.000000432 -0.000001628 12 6 -0.000001371 -0.000000060 0.000001464 13 52 0.000012056 0.000005840 0.000001482 14 16 0.000000566 -0.000001879 -0.000012009 15 52 -0.000006047 0.000002762 -0.000007216 16 6 -0.000000098 0.000007688 0.000000508 17 52 -0.000002999 -0.000003544 0.000005701 18 8 0.000000148 0.000002441 0.000002360 19 52 -0.000003879 -0.000003483 0.000010236 20 8 -0.000000633 0.000004516 -0.000000836 21 48 -0.000002473 -0.000005621 -0.000007977 22 1 -0.000003217 0.000000764 0.000001306 23 48 -0.000005807 -0.000007395 -0.000013563 24 1 -0.000000851 0.000002525 0.000000211 25 1 -0.000001598 0.000000775 -0.000001462 26 52 0.000008835 -0.000002909 0.000004866 27 52 0.000001369 -0.000003473 0.000006207 28 1 -0.000000969 0.000002037 -0.000000186 29 52 -0.000005315 -0.000002294 0.000003377 30 52 0.000004638 -0.000004449 0.000000379 31 1 -0.000000994 0.000001870 0.000002040 32 48 -0.000002544 0.000006182 0.000007205 33 48 -0.000003579 -0.000004124 -0.000011375 34 48 0.000002983 -0.000004891 0.000002491 35 48 0.000005801 -0.000003347 -0.000008767 36 48 0.000004562 -0.000001230 0.000004676 37 48 0.000002836 0.000000465 -0.000003983 38 52 0.000004566 0.000000977 0.000000526 39 52 -0.000004836 0.000003176 -0.000003679 40 48 -0.000001352 0.000004415 0.000002131 41 52 -0.000003905 0.000004255 0.000001354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014929 RMS 0.000004963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010259 RMS 0.000002207 Search for a local minimum. Step number 67 out of a maximum of 100 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 DE= 1.20D-07 DEPred=-3.37D-08 R=-3.55D+00 Trust test=-3.55D+00 RLast= 2.08D-03 DXMaxT set to 7.50D-01 ITU= -1 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 1 0 -1 ITU= 0 1 -1 1 -1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00138 0.00195 0.00305 0.00402 0.00469 Eigenvalues --- 0.00601 0.00739 0.00898 0.00986 0.01119 Eigenvalues --- 0.01298 0.01359 0.01382 0.01413 0.01490 Eigenvalues --- 0.01633 0.01691 0.01728 0.01850 0.01917 Eigenvalues --- 0.02021 0.02162 0.02302 0.02439 0.02481 Eigenvalues --- 0.02576 0.02707 0.02827 0.02878 0.02900 Eigenvalues --- 0.02921 0.02950 0.03894 0.03983 0.04173 Eigenvalues --- 0.04421 0.04940 0.05395 0.05432 0.05592 Eigenvalues --- 0.05636 0.05816 0.05941 0.06234 0.06281 Eigenvalues --- 0.06407 0.06449 0.06588 0.06649 0.06696 Eigenvalues --- 0.06758 0.06801 0.06862 0.06921 0.07069 Eigenvalues --- 0.07239 0.07369 0.07474 0.07529 0.07608 Eigenvalues --- 0.07747 0.07804 0.07898 0.07959 0.08059 Eigenvalues --- 0.08181 0.08246 0.08315 0.08429 0.08587 Eigenvalues --- 0.08692 0.09005 0.09301 0.09854 0.09981 Eigenvalues --- 0.10260 0.10959 0.11385 0.11493 0.12171 Eigenvalues --- 0.12729 0.13241 0.13628 0.14100 0.14440 Eigenvalues --- 0.15171 0.15633 0.15864 0.16063 0.16100 Eigenvalues --- 0.16362 0.17742 0.21105 0.21971 0.22268 Eigenvalues --- 0.23011 0.24007 0.25168 0.25537 0.25879 Eigenvalues --- 0.26124 0.27713 0.27761 0.28867 0.29257 Eigenvalues --- 0.30147 0.33700 0.37067 0.37171 0.37207 Eigenvalues --- 0.37263 0.38834 0.43040 0.44771 0.55003 Eigenvalues --- 0.62945 0.84728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-6.55624798D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.82199 -0.90518 -0.10097 0.26730 -0.08314 Iteration 1 RMS(Cart)= 0.00013620 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 12.05784 0.00000 -0.00011 -0.00003 -0.00014 12.05770 R2 5.72201 0.00000 -0.00006 0.00000 -0.00007 5.72194 R3 5.55695 0.00000 -0.00003 0.00006 0.00004 5.55698 R4 5.35228 0.00001 -0.00005 0.00004 -0.00001 5.35227 R5 5.56130 0.00000 -0.00018 -0.00005 -0.00023 5.56108 R6 2.67296 0.00001 0.00001 0.00001 0.00002 2.67298 R7 2.64421 0.00000 -0.00001 0.00000 0.00000 2.64420 R8 2.05191 0.00000 0.00000 0.00000 0.00000 2.05192 R9 5.46435 0.00000 -0.00008 0.00004 -0.00003 5.46431 R10 5.46174 0.00000 -0.00001 0.00002 0.00002 5.46176 R11 5.46606 0.00000 -0.00008 0.00001 -0.00007 5.46598 R12 2.67277 0.00000 0.00001 -0.00002 -0.00001 2.67276 R13 2.80711 0.00000 0.00000 0.00000 -0.00001 2.80711 R14 5.47059 0.00000 -0.00012 0.00000 -0.00012 5.47047 R15 5.46277 -0.00001 -0.00015 -0.00002 -0.00017 5.46260 R16 2.64526 0.00000 0.00000 -0.00001 -0.00001 2.64525 R17 2.04923 0.00000 0.00000 0.00000 0.00000 2.04923 R18 5.45131 0.00000 -0.00008 -0.00001 -0.00009 5.45122 R19 5.45906 0.00000 -0.00010 0.00001 -0.00009 5.45897 R20 2.68554 0.00001 -0.00001 0.00001 0.00000 2.68554 R21 2.05162 0.00000 0.00001 0.00000 0.00001 2.05163 R22 5.45384 0.00000 -0.00005 0.00003 -0.00002 5.45382 R23 5.45057 0.00000 -0.00004 0.00001 -0.00003 5.45054 R24 2.68256 0.00000 0.00001 0.00000 0.00001 2.68257 R25 3.41543 -0.00001 -0.00006 0.00000 -0.00005 3.41538 R26 5.42831 0.00000 0.00006 0.00000 0.00007 5.42837 R27 5.43254 0.00000 0.00001 -0.00001 0.00000 5.43254 R28 2.05163 0.00000 0.00001 0.00000 0.00000 2.05163 R29 5.42661 0.00000 0.00002 0.00000 0.00002 5.42663 R30 5.43132 0.00000 -0.00001 -0.00002 -0.00002 5.43130 R31 5.41700 0.00000 0.00001 0.00001 0.00002 5.41701 R32 5.41795 0.00000 0.00000 0.00002 0.00002 5.41797 R33 2.35010 0.00000 -0.00001 0.00000 -0.00001 2.35009 R34 2.62574 0.00000 0.00000 0.00001 0.00001 2.62574 R35 5.55946 0.00001 0.00005 0.00006 0.00011 5.55957 R36 5.43682 0.00000 0.00006 -0.00004 0.00003 5.43685 R37 5.56492 0.00001 0.00016 0.00006 0.00022 5.56514 R38 5.43940 0.00000 -0.00007 -0.00002 -0.00009 5.43931 R39 1.85893 0.00000 0.00000 0.00000 0.00000 1.85893 R40 5.42905 0.00000 -0.00003 -0.00004 -0.00007 5.42898 R41 7.65301 0.00000 -0.00004 -0.00004 -0.00008 7.65293 R42 5.43246 0.00000 0.00002 -0.00001 0.00001 5.43247 R43 5.57155 0.00001 0.00016 0.00003 0.00019 5.57174 R44 5.42923 0.00000 0.00003 -0.00002 0.00001 5.42924 R45 5.57238 0.00000 0.00008 -0.00004 0.00005 5.57243 R46 5.41437 0.00000 0.00004 0.00002 0.00006 5.41443 R47 5.58224 0.00001 0.00005 0.00002 0.00007 5.58231 R48 5.41390 0.00000 0.00003 0.00001 0.00004 5.41393 R49 5.57681 0.00000 -0.00011 -0.00001 -0.00013 5.57668 R50 5.42388 0.00000 0.00013 0.00002 0.00014 5.42403 R51 5.47597 0.00000 -0.00001 0.00002 0.00001 5.47598 R52 7.65204 0.00000 0.00007 0.00003 0.00009 7.65213 R53 5.45515 0.00000 -0.00007 0.00001 -0.00006 5.45509 R54 5.47100 0.00000 0.00006 0.00004 0.00010 5.47110 R55 5.48180 0.00000 0.00000 -0.00004 -0.00004 5.48176 A1 1.42577 0.00000 0.00003 0.00003 0.00006 1.42582 A2 1.50170 0.00000 -0.00005 -0.00004 -0.00009 1.50161 A3 2.66194 0.00000 0.00003 0.00006 0.00009 2.66203 A4 1.50453 0.00000 0.00004 0.00006 0.00009 1.50462 A5 2.05649 0.00000 -0.00007 -0.00006 -0.00013 2.05636 A6 1.26300 0.00000 -0.00001 0.00001 0.00000 1.26301 A7 2.05858 0.00000 0.00008 0.00007 0.00015 2.05873 A8 1.98661 0.00000 -0.00001 -0.00008 -0.00009 1.98652 A9 2.12359 0.00000 0.00000 0.00001 0.00001 2.12360 A10 1.70795 0.00000 0.00001 0.00004 0.00005 1.70800 A11 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 A12 2.07725 0.00000 0.00001 0.00000 0.00001 2.07726 A13 2.10847 0.00000 -0.00001 0.00000 -0.00001 2.10846 A14 1.22358 0.00000 -0.00001 0.00000 0.00000 1.22357 A15 1.20969 0.00000 0.00006 0.00002 0.00007 1.20976 A16 1.21208 0.00000 0.00001 -0.00001 0.00000 1.21208 A17 1.90020 0.00000 0.00006 0.00004 0.00010 1.90030 A18 1.89793 0.00000 0.00001 0.00000 0.00000 1.89793 A19 1.88549 0.00000 -0.00001 -0.00003 -0.00003 1.88546 A20 2.09590 0.00000 -0.00001 0.00000 -0.00001 2.09589 A21 2.06386 0.00000 0.00000 0.00000 0.00000 2.06386 A22 2.12342 0.00000 0.00002 -0.00001 0.00001 2.12343 A23 2.22775 0.00000 -0.00002 -0.00003 -0.00005 2.22770 A24 2.23430 0.00000 0.00001 0.00000 0.00001 2.23431 A25 1.82053 0.00000 0.00001 0.00003 0.00004 1.82057 A26 2.09230 0.00000 0.00000 0.00000 0.00000 2.09230 A27 2.08438 0.00000 0.00001 0.00000 0.00001 2.08439 A28 2.10651 0.00000 -0.00001 0.00000 -0.00001 2.10650 A29 2.25031 0.00000 0.00006 0.00002 0.00008 2.25039 A30 2.23494 0.00000 -0.00004 -0.00005 -0.00008 2.23485 A31 1.79790 0.00000 -0.00002 0.00002 0.00000 1.79790 A32 2.09921 0.00000 0.00001 0.00001 0.00002 2.09923 A33 2.10208 0.00000 0.00000 -0.00001 -0.00001 2.10207 A34 2.08190 0.00000 -0.00001 0.00000 -0.00001 2.08189 A35 2.23525 0.00000 0.00003 0.00001 0.00004 2.23529 A36 2.24670 0.00000 0.00007 0.00002 0.00010 2.24679 A37 1.80115 0.00000 -0.00011 -0.00003 -0.00014 1.80101 A38 2.08639 0.00000 -0.00002 0.00000 -0.00002 2.08637 A39 2.06232 0.00000 0.00005 -0.00001 0.00005 2.06237 A40 2.13417 0.00000 -0.00003 0.00001 -0.00002 2.13414 A41 1.90831 0.00000 -0.00002 -0.00005 -0.00007 1.90825 A42 1.91074 0.00000 -0.00004 -0.00004 -0.00007 1.91067 A43 1.87120 0.00000 0.00004 0.00002 0.00006 1.87126 A44 2.09510 0.00000 0.00002 -0.00001 0.00001 2.09511 A45 2.09127 0.00000 0.00000 0.00000 0.00000 2.09126 A46 2.09681 0.00000 -0.00002 0.00001 -0.00001 2.09680 A47 1.85685 0.00000 0.00014 0.00010 0.00023 1.85708 A48 1.83194 0.00000 0.00004 0.00000 0.00003 1.83198 A49 1.79215 0.00000 0.00001 0.00000 0.00002 1.79217 A50 2.05343 -0.00001 0.00013 0.00000 0.00012 2.05355 A51 1.83082 0.00000 0.00004 -0.00001 0.00003 1.83085 A52 1.85289 0.00000 -0.00001 -0.00008 -0.00009 1.85280 A53 1.78203 0.00000 0.00001 -0.00003 -0.00003 1.78200 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D187 0.15315 0.00000 -0.00004 -0.00001 -0.00005 0.15310 D188 1.70284 0.00000 0.00007 0.00001 0.00008 1.70293 D189 0.57343 0.00000 0.00002 0.00003 0.00005 0.57348 D190 -1.45003 0.00000 0.00005 0.00000 0.00004 -1.44998 D191 -2.26316 0.00000 0.00006 0.00000 0.00006 -2.26310 D192 2.40770 0.00000 -0.00004 0.00003 -0.00001 2.40769 D193 0.38424 0.00000 -0.00002 0.00000 -0.00002 0.38423 D194 -0.42889 0.00000 0.00000 0.00000 0.00000 -0.42889 D195 -0.16761 0.00000 0.00010 0.00001 0.00012 -0.16749 D196 -1.71178 0.00000 0.00001 0.00002 0.00003 -1.71175 D197 -0.01129 0.00000 -0.00013 -0.00012 -0.00026 -0.01154 D198 2.34776 0.00000 -0.00016 -0.00007 -0.00022 2.34754 D199 -2.35022 0.00000 0.00004 -0.00004 -0.00001 -2.35023 D200 0.00882 0.00000 0.00002 0.00001 0.00003 0.00885 D201 1.19977 0.00000 -0.00011 0.00006 -0.00005 1.19971 D202 -1.67582 0.00000 0.00001 0.00000 0.00002 -1.67580 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000658 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-1.780859D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 6.3807 -DE/DX = 0.0 ! ! R2 R(1,11) 3.028 -DE/DX = 0.0 ! ! R3 R(1,13) 2.9406 -DE/DX = 0.0 ! ! R4 R(1,14) 2.8323 -DE/DX = 0.0 ! ! R5 R(1,15) 2.9429 -DE/DX = 0.0 ! ! R6 R(2,4) 1.4145 -DE/DX = 0.0 ! ! R7 R(2,12) 1.3993 -DE/DX = 0.0 ! ! R8 R(2,22) 1.0858 -DE/DX = 0.0 ! ! R9 R(3,5) 2.8916 -DE/DX = 0.0 ! ! R10 R(3,7) 2.8902 -DE/DX = 0.0 ! ! R11 R(3,9) 2.8925 -DE/DX = 0.0 ! ! R12 R(4,6) 1.4144 -DE/DX = 0.0 ! ! R13 R(4,16) 1.4855 -DE/DX = 0.0 ! ! R14 R(5,17) 2.8949 -DE/DX = 0.0 ! ! R15 R(5,19) 2.8908 -DE/DX = 0.0 ! ! R16 R(6,8) 1.3998 -DE/DX = 0.0 ! ! R17 R(6,24) 1.0844 -DE/DX = 0.0 ! ! R18 R(7,26) 2.8847 -DE/DX = 0.0 ! ! R19 R(7,27) 2.8888 -DE/DX = 0.0 ! ! R20 R(8,10) 1.4211 -DE/DX = 0.0 ! ! R21 R(8,25) 1.0857 -DE/DX = 0.0 ! ! R22 R(9,29) 2.886 -DE/DX = 0.0 ! ! R23 R(9,30) 2.8843 -DE/DX = 0.0 ! ! R24 R(10,12) 1.4195 -DE/DX = 0.0 ! ! R25 R(10,14) 1.8074 -DE/DX = 0.0 ! ! R26 R(11,21) 2.8725 -DE/DX = 0.0 ! ! R27 R(11,23) 2.8748 -DE/DX = 0.0 ! ! R28 R(12,28) 1.0857 -DE/DX = 0.0 ! ! R29 R(13,32) 2.8716 -DE/DX = 0.0 ! ! R30 R(13,33) 2.8741 -DE/DX = 0.0 ! ! R31 R(15,34) 2.8666 -DE/DX = 0.0 ! ! R32 R(15,35) 2.8671 -DE/DX = 0.0 ! ! R33 R(16,18) 1.2436 -DE/DX = 0.0 ! ! R34 R(16,20) 1.3895 -DE/DX = 0.0 ! ! R35 R(17,23) 2.9419 -DE/DX = 0.0 ! ! R36 R(17,36) 2.877 -DE/DX = 0.0 ! ! R37 R(19,21) 2.9448 -DE/DX = 0.0 ! ! R38 R(19,37) 2.8784 -DE/DX = 0.0 ! ! R39 R(20,31) 0.9837 -DE/DX = 0.0 ! ! R40 R(21,39) 2.8729 -DE/DX = 0.0 ! ! R41 R(23,32) 4.0498 -DE/DX = 0.0 ! ! R42 R(23,38) 2.8747 -DE/DX = 0.0 ! ! R43 R(26,33) 2.9483 -DE/DX = 0.0 ! ! R44 R(26,40) 2.873 -DE/DX = 0.0 ! ! R45 R(27,32) 2.9488 -DE/DX = 0.0 ! ! R46 R(27,36) 2.8652 -DE/DX = 0.0 ! ! R47 R(29,35) 2.954 -DE/DX = 0.0 ! ! R48 R(29,37) 2.8649 -DE/DX = 0.0 ! ! R49 R(30,34) 2.9511 -DE/DX = 0.0 ! ! R50 R(30,40) 2.8702 -DE/DX = 0.0 ! ! R51 R(32,38) 2.8978 -DE/DX = 0.0 ! ! R52 R(33,34) 4.0493 -DE/DX = 0.0 ! ! R53 R(33,41) 2.8867 -DE/DX = 0.0 ! ! R54 R(34,41) 2.8951 -DE/DX = 0.0 ! ! R55 R(35,39) 2.9008 -DE/DX = 0.0 ! ! A1 A(3,1,11) 81.6903 -DE/DX = 0.0 ! ! A2 A(3,1,13) 86.0409 -DE/DX = 0.0 ! ! A3 A(3,1,14) 152.5179 -DE/DX = 0.0 ! ! A4 A(3,1,15) 86.2032 -DE/DX = 0.0 ! ! A5 A(11,1,13) 117.8283 -DE/DX = 0.0 ! ! A6 A(11,1,14) 72.3647 -DE/DX = 0.0 ! ! A7 A(11,1,15) 117.948 -DE/DX = 0.0 ! ! A8 A(13,1,14) 113.8244 -DE/DX = 0.0 ! ! A9 A(13,1,15) 121.673 -DE/DX = 0.0 ! ! A10 A(14,1,15) 97.8584 -DE/DX = 0.0 ! ! A11 A(4,2,12) 120.1761 -DE/DX = 0.0 ! ! A12 A(4,2,22) 119.0175 -DE/DX = 0.0 ! ! A13 A(12,2,22) 120.8063 -DE/DX = 0.0 ! ! A14 A(1,3,5) 70.1059 -DE/DX = 0.0 ! ! A15 A(1,3,7) 69.3102 -DE/DX = 0.0 ! ! A16 A(1,3,9) 69.4473 -DE/DX = 0.0 ! ! A17 A(5,3,7) 108.8736 -DE/DX = 0.0 ! ! A18 A(5,3,9) 108.7436 -DE/DX = 0.0 ! ! A19 A(7,3,9) 108.0306 -DE/DX = 0.0 ! ! A20 A(2,4,6) 120.0865 -DE/DX = 0.0 ! ! A21 A(2,4,16) 118.2506 -DE/DX = 0.0 ! ! A22 A(6,4,16) 121.6629 -DE/DX = 0.0 ! ! A23 A(3,5,17) 127.6405 -DE/DX = 0.0 ! ! A24 A(3,5,19) 128.0157 -DE/DX = 0.0 ! ! A25 A(17,5,19) 104.3087 -DE/DX = 0.0 ! ! A26 A(4,6,8) 119.8797 -DE/DX = 0.0 ! ! A27 A(4,6,24) 119.4263 -DE/DX = 0.0 ! ! A28 A(8,6,24) 120.694 -DE/DX = 0.0 ! ! A29 A(3,7,26) 128.9331 -DE/DX = 0.0 ! ! A30 A(3,7,27) 128.0524 -DE/DX = 0.0 ! ! A31 A(26,7,27) 103.012 -DE/DX = 0.0 ! ! A32 A(6,8,10) 120.2756 -DE/DX = 0.0 ! ! A33 A(6,8,25) 120.4402 -DE/DX = 0.0 ! ! A34 A(10,8,25) 119.2841 -DE/DX = 0.0 ! ! A35 A(3,9,29) 128.0703 -DE/DX = 0.0 ! ! A36 A(3,9,30) 128.7263 -DE/DX = 0.0 ! ! A37 A(29,9,30) 103.1981 -DE/DX = 0.0 ! ! A38 A(8,10,12) 119.5416 -DE/DX = 0.0 ! ! A39 A(8,10,14) 118.1623 -DE/DX = 0.0 ! ! A40 A(12,10,14) 122.2787 -DE/DX = 0.0 ! ! A41 A(1,11,21) 109.3382 -DE/DX = 0.0 ! ! A42 A(1,11,23) 109.4773 -DE/DX = 0.0 ! ! A43 A(21,11,23) 107.2119 -DE/DX = 0.0 ! ! A44 A(2,12,10) 120.0402 -DE/DX = 0.0 ! ! A45 A(2,12,28) 119.8207 -DE/DX = 0.0 ! ! A46 A(10,12,28) 120.1382 -DE/DX = 0.0 ! ! A47 A(1,13,32) 106.3896 -DE/DX = 0.0 ! ! A48 A(1,13,33) 104.9627 -DE/DX = 0.0 ! ! A49 A(32,13,33) 102.6829 -DE/DX = 0.0 ! ! A50 A(1,14,10) 117.6526 -DE/DX = 0.0 ! ! A51 A(1,15,34) 104.8981 -DE/DX = 0.0 ! ! A52 A(1,15,35) 106.1626 -DE/DX = 0.0 ! ! A53 A(34,15,35) 102.1027 -DE/DX = 0.0 ! ! A54 A(4,16,18) 125.5144 -DE/DX = 0.0 ! ! A55 A(4,16,20) 112.831 -DE/DX = 0.0 ! ! A56 A(18,16,20) 121.6546 -DE/DX = 0.0 ! ! A57 A(5,17,23) 93.5399 -DE/DX = 0.0 ! ! A58 A(5,17,36) 104.9644 -DE/DX = 0.0 ! ! A59 A(23,17,36) 72.7109 -DE/DX = 0.0 ! ! A60 A(5,19,21) 93.6952 -DE/DX = 0.0 ! ! A61 A(5,19,37) 104.8522 -DE/DX = 0.0 ! ! A62 A(21,19,37) 72.6793 -DE/DX = 0.0 ! ! A63 A(16,20,31) 110.4951 -DE/DX = 0.0 ! ! A64 A(11,21,19) 124.6822 -DE/DX = 0.0 ! ! A65 A(11,21,39) 127.1494 -DE/DX = 0.0 ! ! A66 A(19,21,39) 103.4866 -DE/DX = 0.0 ! ! A67 A(11,23,17) 124.9647 -DE/DX = 0.0 ! ! A68 A(11,23,32) 98.4052 -DE/DX = 0.0 ! ! A69 A(11,23,38) 126.7769 -DE/DX = 0.0 ! ! A70 A(17,23,32) 102.8342 -DE/DX = 0.0 ! ! A71 A(17,23,38) 103.5818 -DE/DX = 0.0 ! ! A72 A(7,26,33) 93.397 -DE/DX = 0.0 ! ! A73 A(7,26,40) 105.1451 -DE/DX = 0.0 ! ! A74 A(33,26,40) 73.1527 -DE/DX = 0.0 ! ! A75 A(7,27,32) 93.1854 -DE/DX = 0.0 ! ! A76 A(7,27,36) 105.2678 -DE/DX = 0.0 ! ! A77 A(32,27,36) 73.473 -DE/DX = 0.0 ! ! A78 A(9,29,35) 93.2122 -DE/DX = 0.0 ! ! A79 A(9,29,37) 105.4235 -DE/DX = 0.0 ! ! A80 A(35,29,37) 73.4993 -DE/DX = 0.0 ! ! A81 A(9,30,34) 92.9491 -DE/DX = 0.0 ! ! A82 A(9,30,40) 105.3006 -DE/DX = 0.0 ! ! A83 A(34,30,40) 73.2527 -DE/DX = 0.0 ! ! A84 A(13,32,23) 102.8314 -DE/DX = 0.0 ! ! A85 A(13,32,27) 128.6885 -DE/DX = 0.0 ! ! A86 A(13,32,38) 127.3627 -DE/DX = 0.0 ! ! A87 A(23,32,27) 102.3683 -DE/DX = 0.0 ! ! A88 A(27,32,38) 101.8187 -DE/DX = 0.0 ! ! A89 A(13,33,26) 128.6999 -DE/DX = 0.0 ! ! A90 A(13,33,34) 100.8719 -DE/DX = 0.0 ! ! A91 A(13,33,41) 126.14 -DE/DX = 0.0 ! ! A92 A(26,33,34) 102.5156 -DE/DX = 0.0 ! ! A93 A(26,33,41) 102.4598 -DE/DX = 0.0 ! ! A94 A(15,34,30) 129.6743 -DE/DX = 0.0 ! ! A95 A(15,34,33) 100.9844 -DE/DX = 0.0 ! ! A96 A(15,34,41) 125.732 -DE/DX = 0.0 ! ! A97 A(30,34,33) 102.4941 -DE/DX = 0.0 ! ! A98 A(30,34,41) 102.1023 -DE/DX = 0.0 ! ! A99 A(15,35,29) 128.9347 -DE/DX = 0.0 ! ! A100 A(15,35,39) 127.4787 -DE/DX = 0.0 ! ! A101 A(29,35,39) 101.5424 -DE/DX = 0.0 ! ! A102 A(17,36,27) 136.6371 -DE/DX = 0.0 ! ! A103 A(19,37,29) 136.564 -DE/DX = 0.0 ! ! A104 A(21,39,35) 88.9791 -DE/DX = 0.0 ! ! A105 A(26,40,30) 136.0902 -DE/DX = 0.0 ! ! D1 D(11,1,3,5) -0.1272 -DE/DX = 0.0 ! ! D2 D(11,1,3,7) 120.1639 -DE/DX = 0.0 ! ! D3 D(11,1,3,9) -120.1693 -DE/DX = 0.0 ! ! D4 D(13,1,3,5) -119.0096 -DE/DX = 0.0 ! ! D5 D(13,1,3,7) 1.2815 -DE/DX = 0.0 ! ! D6 D(13,1,3,9) 120.9483 -DE/DX = 0.0 ! ! D7 D(14,1,3,5) 19.0944 -DE/DX = 0.0 ! ! D8 D(14,1,3,7) 139.3856 -DE/DX = 0.0 ! ! D9 D(14,1,3,9) -100.9477 -DE/DX = 0.0 ! ! D10 D(15,1,3,5) 118.8445 -DE/DX = 0.0 ! ! D11 D(15,1,3,7) -120.8644 -DE/DX = 0.0 ! ! D12 D(15,1,3,9) -1.1976 -DE/DX = 0.0 ! ! D13 D(3,1,11,21) 58.7165 -DE/DX = 0.0 ! ! D14 D(3,1,11,23) -58.4614 -DE/DX = 0.0 ! ! D15 D(13,1,11,21) 139.7417 -DE/DX = 0.0 ! ! D16 D(13,1,11,23) 22.5638 -DE/DX = 0.0 ! ! D17 D(14,1,11,21) -112.1103 -DE/DX = 0.0 ! ! D18 D(14,1,11,23) 130.7118 -DE/DX = 0.0 ! ! D19 D(15,1,11,21) -22.4684 -DE/DX = 0.0 ! ! D20 D(15,1,11,23) -139.6463 -DE/DX = 0.0 ! ! D21 D(3,1,13,32) 53.3572 -DE/DX = 0.0 ! ! D22 D(3,1,13,33) -55.0332 -DE/DX = 0.0 ! ! D23 D(11,1,13,32) -25.0855 -DE/DX = 0.0 ! ! D24 D(11,1,13,33) -133.4759 -DE/DX = 0.0 ! ! D25 D(14,1,13,32) -106.9567 -DE/DX = 0.0 ! ! D26 D(14,1,13,33) 144.6529 -DE/DX = 0.0 ! ! D27 D(15,1,13,32) 136.4252 -DE/DX = 0.0 ! ! D28 D(15,1,13,33) 28.0348 -DE/DX = 0.0 ! ! D29 D(3,1,14,10) -114.7742 -DE/DX = 0.0 ! ! D30 D(11,1,14,10) -94.7857 -DE/DX = 0.0 ! ! D31 D(13,1,14,10) 18.4866 -DE/DX = 0.0 ! ! D32 D(15,1,14,10) 148.3057 -DE/DX = 0.0 ! ! D33 D(3,1,15,34) 54.4242 -DE/DX = 0.0 ! ! D34 D(3,1,15,35) -53.2131 -DE/DX = 0.0 ! ! D35 D(11,1,15,34) 132.9356 -DE/DX = 0.0 ! ! D36 D(11,1,15,35) 25.2984 -DE/DX = 0.0 ! ! D37 D(13,1,15,34) -28.5538 -DE/DX = 0.0 ! ! D38 D(13,1,15,35) -136.1911 -DE/DX = 0.0 ! ! D39 D(14,1,15,34) -152.906 -DE/DX = 0.0 ! ! D40 D(14,1,15,35) 99.4567 -DE/DX = 0.0 ! ! D41 D(12,2,4,6) 0.1475 -DE/DX = 0.0 ! ! D42 D(12,2,4,16) -179.9224 -DE/DX = 0.0 ! ! D43 D(22,2,4,6) -179.9064 -DE/DX = 0.0 ! ! D44 D(22,2,4,16) 0.0237 -DE/DX = 0.0 ! ! D45 D(4,2,12,10) -0.1804 -DE/DX = 0.0 ! ! D46 D(4,2,12,28) -179.8363 -DE/DX = 0.0 ! ! D47 D(22,2,12,10) 179.8744 -DE/DX = 0.0 ! ! D48 D(22,2,12,28) 0.2186 -DE/DX = 0.0 ! ! D49 D(1,3,5,17) 91.3153 -DE/DX = 0.0 ! ! D50 D(1,3,5,19) -91.1839 -DE/DX = 0.0 ! ! D51 D(7,3,5,17) 32.7007 -DE/DX = 0.0 ! ! D52 D(7,3,5,19) -149.7985 -DE/DX = 0.0 ! ! D53 D(9,3,5,17) 150.1805 -DE/DX = 0.0 ! ! D54 D(9,3,5,19) -32.3187 -DE/DX = 0.0 ! ! D55 D(1,3,7,26) 89.1091 -DE/DX = 0.0 ! ! D56 D(1,3,7,27) -90.2264 -DE/DX = 0.0 ! ! D57 D(5,3,7,26) 148.2107 -DE/DX = 0.0 ! ! D58 D(5,3,7,27) -31.1248 -DE/DX = 0.0 ! ! D59 D(9,3,7,26) 30.2796 -DE/DX = 0.0 ! ! D60 D(9,3,7,27) -149.0558 -DE/DX = 0.0 ! ! D61 D(1,3,9,29) 89.9221 -DE/DX = 0.0 ! ! D62 D(1,3,9,30) -89.0989 -DE/DX = 0.0 ! ! D63 D(5,3,9,29) 30.652 -DE/DX = 0.0 ! ! D64 D(5,3,9,30) -148.369 -DE/DX = 0.0 ! ! D65 D(7,3,9,29) 148.6665 -DE/DX = 0.0 ! ! D66 D(7,3,9,30) -30.3545 -DE/DX = 0.0 ! ! D67 D(2,4,6,8) -0.0038 -DE/DX = 0.0 ! ! D68 D(2,4,6,24) 179.9598 -DE/DX = 0.0 ! ! D69 D(16,4,6,8) -179.9315 -DE/DX = 0.0 ! ! D70 D(16,4,6,24) 0.0321 -DE/DX = 0.0 ! ! D71 D(2,4,16,18) -0.1939 -DE/DX = 0.0 ! ! D72 D(2,4,16,20) 179.8277 -DE/DX = 0.0 ! ! D73 D(6,4,16,18) 179.7351 -DE/DX = 0.0 ! ! D74 D(6,4,16,20) -0.2433 -DE/DX = 0.0 ! ! D75 D(3,5,17,23) -95.9031 -DE/DX = 0.0 ! ! D76 D(3,5,17,36) -22.8616 -DE/DX = 0.0 ! ! D77 D(19,5,17,23) 86.1287 -DE/DX = 0.0 ! ! D78 D(19,5,17,36) 159.1702 -DE/DX = 0.0 ! ! D79 D(3,5,19,21) 95.6709 -DE/DX = 0.0 ! ! D80 D(3,5,19,37) 22.6202 -DE/DX = 0.0 ! ! D81 D(17,5,19,21) -86.3713 -DE/DX = 0.0 ! ! D82 D(17,5,19,37) -159.4219 -DE/DX = 0.0 ! ! D83 D(4,6,8,10) -0.1051 -DE/DX = 0.0 ! ! D84 D(4,6,8,25) 179.9639 -DE/DX = 0.0 ! ! D85 D(24,6,8,10) 179.9317 -DE/DX = 0.0 ! ! D86 D(24,6,8,25) 0.0008 -DE/DX = 0.0 ! ! D87 D(3,7,26,33) -94.3033 -DE/DX = 0.0 ! ! D88 D(3,7,26,40) -20.8449 -DE/DX = 0.0 ! ! D89 D(27,7,26,33) 85.1596 -DE/DX = 0.0 ! ! D90 D(27,7,26,40) 158.618 -DE/DX = 0.0 ! ! D91 D(3,7,27,32) 93.9277 -DE/DX = 0.0 ! ! D92 D(3,7,27,36) 20.1962 -DE/DX = 0.0 ! ! D93 D(26,7,27,32) -85.5417 -DE/DX = 0.0 ! ! D94 D(26,7,27,36) -159.2732 -DE/DX = 0.0 ! ! D95 D(6,8,10,12) 0.072 -DE/DX = 0.0 ! ! D96 D(6,8,10,14) 178.591 -DE/DX = 0.0 ! ! D97 D(25,8,10,12) -179.9962 -DE/DX = 0.0 ! ! D98 D(25,8,10,14) -1.4773 -DE/DX = 0.0 ! ! D99 D(3,9,29,35) -93.7116 -DE/DX = 0.0 ! ! D100 D(3,9,29,37) -19.949 -DE/DX = 0.0 ! ! D101 D(30,9,29,35) 85.504 -DE/DX = 0.0 ! ! D102 D(30,9,29,37) 159.2666 -DE/DX = 0.0 ! ! D103 D(3,9,30,34) 94.4802 -DE/DX = 0.0 ! ! D104 D(3,9,30,40) 21.0416 -DE/DX = 0.0 ! ! D105 D(29,9,30,34) -84.7282 -DE/DX = 0.0 ! ! D106 D(29,9,30,40) -158.1668 -DE/DX = 0.0 ! ! D107 D(8,10,12,2) 0.0714 -DE/DX = 0.0 ! ! D108 D(8,10,12,28) 179.7261 -DE/DX = 0.0 ! ! D109 D(14,10,12,2) -178.3842 -DE/DX = 0.0 ! ! D110 D(14,10,12,28) 1.2705 -DE/DX = 0.0 ! ! D111 D(8,10,14,1) 156.2421 -DE/DX = 0.0 ! ! D112 D(12,10,14,1) -25.2819 -DE/DX = 0.0 ! ! D113 D(1,11,21,19) -103.2213 -DE/DX = 0.0 ! ! D114 D(1,11,21,39) 48.4322 -DE/DX = 0.0 ! ! D115 D(23,11,21,19) 15.3761 -DE/DX = 0.0 ! ! D116 D(23,11,21,39) 167.0297 -DE/DX = 0.0 ! ! D117 D(1,11,23,17) 102.9594 -DE/DX = 0.0 ! ! D118 D(1,11,23,32) -9.2087 -DE/DX = 0.0 ! ! D119 D(1,11,23,38) -48.7379 -DE/DX = 0.0 ! ! D120 D(21,11,23,17) -15.548 -DE/DX = 0.0 ! ! D121 D(21,11,23,32) -127.7161 -DE/DX = 0.0 ! ! D122 D(21,11,23,38) -167.2453 -DE/DX = 0.0 ! ! D123 D(1,13,32,23) 15.3938 -DE/DX = 0.0 ! ! D124 D(1,13,32,27) -102.2418 -DE/DX = 0.0 ! ! D125 D(1,13,32,38) 58.0784 -DE/DX = 0.0 ! ! D126 D(33,13,32,23) 125.3954 -DE/DX = 0.0 ! ! D127 D(33,13,32,27) 7.7599 -DE/DX = 0.0 ! ! D128 D(33,13,32,38) 168.0801 -DE/DX = 0.0 ! ! D129 D(1,13,33,26) 102.7524 -DE/DX = 0.0 ! ! D130 D(1,13,33,34) -13.136 -DE/DX = 0.0 ! ! D131 D(1,13,33,41) -55.2792 -DE/DX = 0.0 ! ! D132 D(32,13,33,26) -8.3182 -DE/DX = 0.0 ! ! D133 D(32,13,33,34) -124.2066 -DE/DX = 0.0 ! ! D134 D(32,13,33,41) -166.3498 -DE/DX = 0.0 ! ! D135 D(1,15,34,30) -102.4942 -DE/DX = 0.0 ! ! D136 D(1,15,34,33) 14.0774 -DE/DX = 0.0 ! ! D137 D(1,15,34,41) 56.3005 -DE/DX = 0.0 ! ! D138 D(35,15,34,30) 8.0936 -DE/DX = 0.0 ! ! D139 D(35,15,34,33) 124.6652 -DE/DX = 0.0 ! ! D140 D(35,15,34,41) 166.8883 -DE/DX = 0.0 ! ! D141 D(1,15,35,29) 102.2016 -DE/DX = 0.0 ! ! D142 D(1,15,35,39) -58.4616 -DE/DX = 0.0 ! ! D143 D(34,15,35,29) -7.4264 -DE/DX = 0.0 ! ! D144 D(34,15,35,39) -168.0896 -DE/DX = 0.0 ! ! D145 D(4,16,20,31) -179.994 -DE/DX = 0.0 ! ! D146 D(18,16,20,31) 0.0267 -DE/DX = 0.0 ! ! D147 D(5,17,23,11) -28.5049 -DE/DX = 0.0 ! ! D148 D(5,17,23,32) 81.5093 -DE/DX = 0.0 ! ! D149 D(5,17,23,38) 128.4976 -DE/DX = 0.0 ! ! D150 D(36,17,23,11) -133.083 -DE/DX = 0.0 ! ! D151 D(36,17,23,32) -23.0689 -DE/DX = 0.0 ! ! D152 D(36,17,23,38) 23.9195 -DE/DX = 0.0 ! ! D153 D(5,17,36,27) 10.0839 -DE/DX = 0.0 ! ! D154 D(23,17,36,27) 99.1524 -DE/DX = 0.0 ! ! D155 D(5,19,21,11) 28.7964 -DE/DX = 0.0 ! ! D156 D(5,19,21,39) -128.3002 -DE/DX = 0.0 ! ! D157 D(37,19,21,11) 133.2101 -DE/DX = 0.0 ! ! D158 D(37,19,21,39) -23.8865 -DE/DX = 0.0 ! ! D159 D(5,19,37,29) -9.8982 -DE/DX = 0.0 ! ! D160 D(21,19,37,29) -99.1615 -DE/DX = 0.0 ! ! D161 D(11,21,39,35) -61.3625 -DE/DX = 0.0 ! ! D162 D(19,21,39,35) 94.9648 -DE/DX = 0.0 ! ! D163 D(11,23,32,13) -3.9505 -DE/DX = 0.0 ! ! D164 D(11,23,32,27) 130.9822 -DE/DX = 0.0 ! ! D165 D(17,23,32,13) -132.8385 -DE/DX = 0.0 ! ! D166 D(17,23,32,27) 2.0941 -DE/DX = 0.0 ! ! D167 D(7,26,33,13) -32.8991 -DE/DX = 0.0 ! ! D168 D(7,26,33,34) 82.2769 -DE/DX = 0.0 ! ! D169 D(7,26,33,41) 129.0779 -DE/DX = 0.0 ! ! D170 D(40,26,33,13) -137.7016 -DE/DX = 0.0 ! ! D171 D(40,26,33,34) -22.5255 -DE/DX = 0.0 ! ! D172 D(40,26,33,41) 24.2755 -DE/DX = 0.0 ! ! D173 D(7,26,40,30) 9.4853 -DE/DX = 0.0 ! ! D174 D(33,26,40,30) 98.464 -DE/DX = 0.0 ! ! D175 D(7,27,32,13) 33.7666 -DE/DX = 0.0 ! ! D176 D(7,27,32,23) -84.0658 -DE/DX = 0.0 ! ! D177 D(7,27,32,38) -130.3631 -DE/DX = 0.0 ! ! D178 D(36,27,32,13) 138.7531 -DE/DX = 0.0 ! ! D179 D(36,27,32,23) 20.9207 -DE/DX = 0.0 ! ! D180 D(36,27,32,38) -25.3767 -DE/DX = 0.0 ! ! D181 D(7,27,36,17) -8.9016 -DE/DX = 0.0 ! ! D182 D(32,27,36,17) -97.7032 -DE/DX = 0.0 ! ! D183 D(9,29,35,15) -33.8828 -DE/DX = 0.0 ! ! D184 D(9,29,35,39) 130.5603 -DE/DX = 0.0 ! ! D185 D(37,29,35,15) -139.0233 -DE/DX = 0.0 ! ! D186 D(37,29,35,39) 25.4198 -DE/DX = 0.0 ! ! D187 D(9,29,37,19) 8.7747 -DE/DX = 0.0 ! ! D188 D(35,29,37,19) 97.5656 -DE/DX = 0.0 ! ! D189 D(9,30,34,15) 32.8551 -DE/DX = 0.0 ! ! D190 D(9,30,34,33) -83.0804 -DE/DX = 0.0 ! ! D191 D(9,30,34,41) -129.6696 -DE/DX = 0.0 ! ! D192 D(40,30,34,15) 137.951 -DE/DX = 0.0 ! ! D193 D(40,30,34,33) 22.0155 -DE/DX = 0.0 ! ! D194 D(40,30,34,41) -24.5737 -DE/DX = 0.0 ! ! D195 D(9,30,40,26) -9.6034 -DE/DX = 0.0 ! ! D196 D(34,30,40,26) -98.0779 -DE/DX = 0.0 ! ! D197 D(13,33,34,15) -0.6466 -DE/DX = 0.0 ! ! D198 D(13,33,34,30) 134.5168 -DE/DX = 0.0 ! ! D199 D(26,33,34,15) -134.6579 -DE/DX = 0.0 ! ! D200 D(26,33,34,30) 0.5056 -DE/DX = 0.0 ! ! D201 D(15,35,39,21) 68.7416 -DE/DX = 0.0 ! ! D202 D(29,35,39,21) -96.0172 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 0.030924 -0.987233 1.694644 2 6 0 0.294591 0.883609 -3.479120 3 52 0 0.895439 0.850141 7.743648 4 6 0 1.182379 0.520317 -4.518630 5 48 0 3.454827 0.539726 6.434228 6 6 0 1.987644 -0.635489 -4.391750 7 48 0 -0.664574 2.805353 6.295571 8 6 0 1.904685 -1.419687 -3.235194 9 48 0 -0.513554 -1.673890 7.640527 10 6 0 1.016179 -1.058182 -2.186640 11 52 0 3.057143 -0.884685 1.692601 12 6 0 0.211450 0.103549 -2.320455 13 52 0 -1.428554 1.542137 1.349106 14 16 0 0.926652 -2.132509 -0.735989 15 52 0 -1.267287 -3.380068 2.812562 16 6 0 1.237356 1.379952 -5.728837 17 52 0 4.974310 2.558573 5.021450 18 8 0 0.560501 2.406050 -5.917467 19 52 0 5.121813 -1.819238 6.320140 20 8 0 2.147075 0.922467 -6.674233 21 48 0 4.070699 -2.668044 3.703521 22 1 0 -0.316618 1.773505 -3.595424 23 48 0 3.926911 1.765334 2.389200 24 1 0 2.664067 -0.904412 -5.195535 25 1 0 2.518153 -2.309042 -3.128482 26 52 0 -3.525111 2.947615 5.951157 27 52 0 0.284043 5.094146 4.810044 28 1 0 -0.473886 0.386251 -1.527309 29 52 0 0.602073 -4.335559 7.627476 30 52 0 -3.354247 -2.149749 7.487884 31 1 0 2.155664 1.515407 -7.459104 32 48 0 0.330870 3.623100 2.254830 33 48 0 -3.463164 1.508148 3.378844 34 48 0 -3.313934 -2.366700 4.545026 35 48 0 0.598286 -4.502165 4.678186 36 48 0 3.036181 4.536423 4.240981 37 48 0 3.323550 -4.016918 6.790970 38 52 0 2.984101 4.237398 1.264878 39 52 0 3.304004 -5.401491 4.144153 40 48 0 -4.476170 0.285449 6.463618 41 52 0 -5.439471 -0.558588 3.773921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.507940 0.000000 3 Te 6.380735 11.238891 0.000000 4 C 6.496409 1.414472 12.270069 0.000000 5 Cd 6.043044 10.410563 2.891609 11.186130 0.000000 6 C 6.402864 2.450914 12.274685 1.414368 10.987974 7 Cd 6.002995 10.007881 2.890229 11.206230 4.703377 8 C 5.291625 2.820829 11.256362 2.435683 9.986990 9 Cd 6.010115 11.438551 2.892512 12.471401 4.701415 10 C 4.005013 2.441668 10.112710 2.820897 9.100533 11 Te 3.027957 6.124154 6.655656 6.638386 4.966903 12 C 4.164543 1.399253 10.114911 2.438929 9.346349 13 Te 2.940609 5.168623 6.838857 6.503186 7.121145 14 S 2.832307 4.125680 8.988961 4.627231 8.058816 15 Te 2.942915 7.759101 6.847457 8.657958 7.125982 16 C 7.884612 2.489255 13.487234 1.485461 12.392067 17 Te 6.933790 9.847078 5.192908 10.466439 2.894912 18 O 8.350991 2.886879 13.753513 2.428881 12.822818 19 Te 6.928535 11.253130 5.197518 11.767395 2.890773 20 O 8.840992 3.693501 14.472288 2.395617 13.179092 21 Cd 4.814613 8.857966 6.227562 9.279645 4.257446 22 H 5.977230 1.085826 11.440990 2.160968 10.786099 23 Cd 4.820555 6.957612 6.220733 7.536620 4.252909 24 H 7.376643 3.428923 13.176834 2.164128 11.745732 25 H 5.585341 3.906430 11.437519 3.423753 10.021889 26 Te 6.800465 10.381733 5.210920 11.733230 7.399379 27 Te 6.837612 9.297256 5.195326 10.428378 5.782264 28 H 3.538682 2.155804 9.383011 3.421870 8.879438 29 Te 6.836373 12.275615 5.195290 13.093670 5.773253 30 Te 6.809733 11.949496 5.208127 13.109791 7.396415 31 H 9.724651 4.438810 15.269395 3.253287 13.988012 32 Cd 4.653917 6.354865 6.175367 7.498806 6.060830 33 Cd 4.612169 7.844899 6.203379 9.215584 7.624422 34 Cd 4.606048 9.379386 6.188544 10.521481 7.604769 35 Cd 4.645232 9.779593 6.175155 10.495139 6.055095 36 Cd 6.784260 8.969913 5.517257 9.813077 4.578120 37 Cd 6.781809 11.775589 5.521919 12.372477 4.572473 38 Te 6.016870 6.402099 7.603321 7.107169 6.373111 39 Te 6.016546 10.328278 7.605291 10.705742 6.369086 40 Cd 6.684065 11.044274 5.550814 12.356542 7.935126 41 Te 5.867908 9.357671 7.607518 10.666740 9.348371 6 7 8 9 10 6 C 0.000000 7 Cd 11.536572 0.000000 8 C 1.399811 10.737204 0.000000 9 Cd 12.333287 4.679245 11.144228 0.000000 10 C 2.446410 9.470995 1.421124 9.964557 0.000000 11 Te 6.182658 6.975306 5.088964 6.982159 4.386816 12 C 2.826889 9.072104 2.454392 10.144264 1.419547 13 Te 7.026372 5.162063 6.395209 7.124748 5.023931 14 S 4.090399 8.738268 2.776813 8.511788 1.807369 15 Te 8.368357 7.124188 7.104917 5.175752 5.966354 16 C 2.532338 12.257059 3.808092 13.825033 4.305877 17 Te 10.379332 5.786302 9.665470 7.408776 8.983556 18 O 3.689920 12.280821 4.861860 14.199250 5.111518 19 Te 11.223585 7.407410 10.090290 5.789811 9.476325 20 O 2.768099 13.403971 4.167904 14.789603 5.033923 21 Cd 8.602547 7.687627 7.375349 6.124029 6.827573 22 H 3.427391 9.950757 3.906460 11.754570 3.432123 23 Cd 7.450234 6.117444 6.772560 7.689112 6.114158 24 H 1.084406 12.525483 2.164511 13.245900 3.434040 25 H 2.162884 11.184792 1.085672 11.205633 2.169710 26 Te 12.255808 2.884706 11.530181 5.769034 10.143642 27 Te 10.972875 2.888812 10.477707 7.379302 9.345627 28 H 3.912558 8.190596 3.440332 9.396540 2.177476 29 Te 12.651961 7.373669 11.322398 2.886049 10.355171 30 Te 13.113142 5.762724 11.965524 2.884316 10.671858 31 H 3.750099 14.099957 5.149678 15.661903 5.976677 32 Cd 8.065824 4.241132 7.618856 7.601111 6.489277 33 Cd 9.730808 4.245249 9.007304 6.081735 7.591125 34 Cd 10.534220 6.069073 9.416084 4.231340 8.110328 35 Cd 9.957171 7.590163 8.592435 4.243913 7.691651 36 Cd 10.117913 4.573131 9.625421 7.919945 8.757531 37 Cd 11.758909 7.917951 10.453839 4.575467 9.730137 38 Te 7.532290 6.377418 7.308789 9.371544 6.620338 39 Te 9.864544 9.366456 8.501036 6.379137 8.011081 40 Cd 12.667598 4.572353 11.734128 4.574543 10.334322 41 Te 11.038394 6.361954 10.188514 6.360754 8.800755 11 12 13 14 15 11 Te 0.000000 12 C 5.017888 0.000000 13 Te 5.111647 4.269055 0.000000 14 S 3.463251 2.832314 4.837111 0.000000 15 Te 5.116829 6.377312 5.137685 4.354535 0.000000 16 C 7.969815 3.781369 7.565095 6.112484 10.093885 17 Te 5.158758 9.089310 7.450900 8.458007 8.894052 18 O 8.658828 4.285072 7.583256 6.897848 10.631715 19 Te 5.152704 10.122680 8.883542 8.215014 7.453851 20 O 8.608016 4.834527 8.805855 6.788597 10.962159 21 Cd 2.872536 7.672276 7.315099 5.466358 5.458469 22 H 6.812595 2.166369 5.073294 4.997904 8.278005 23 Cd 2.874778 6.224712 5.460094 5.827653 7.323530 24 H 6.899371 3.911189 8.097375 4.941092 9.258187 25 H 5.055902 3.434295 7.103301 2.878900 7.125493 26 Te 8.726276 9.511581 5.248790 9.504935 7.415398 27 Te 7.290744 8.703755 5.246698 9.132139 8.843577 28 H 4.944822 1.085674 3.243644 2.988620 5.800786 29 Te 7.290997 10.900441 8.836780 8.654844 5.252702 30 Te 8.734507 10.676847 7.417743 9.271379 5.265712 31 H 9.504042 5.672656 9.509570 7.747132 11.882314 32 Cd 5.297999 5.773625 2.871640 6.513600 7.204826 33 Cd 7.147270 6.925150 2.874131 7.032547 5.388618 34 Cd 7.136057 8.103412 5.389579 6.776911 2.866550 35 Cd 5.295834 8.387087 7.191971 5.919154 2.867058 36 Cd 5.990250 8.407255 6.104306 8.584580 9.123105 37 Cd 5.989593 10.472893 9.115891 8.121036 6.108118 38 Te 5.140430 6.134404 5.171369 6.986579 8.859764 39 Te 5.145151 9.036621 8.855697 6.336705 5.172619 40 Cd 8.993476 9.958254 6.084854 9.320480 6.087952 41 Te 8.753895 8.337431 5.136168 7.958897 5.127580 16 17 18 19 20 16 C 0.000000 17 Te 11.442143 0.000000 18 O 1.243620 11.796816 0.000000 19 Te 13.057628 4.568761 13.726530 0.000000 20 O 1.389480 12.143273 2.300202 13.609545 0.000000 21 Cd 10.648168 5.465434 11.429406 2.944827 11.148537 22 H 2.668552 10.142029 2.561510 11.866033 4.033994 23 Cd 8.560651 2.941940 8.985764 5.452452 9.274915 24 H 2.745584 11.032509 3.988149 11.810511 2.406515 25 H 4.691585 9.805497 5.817468 9.813022 4.811725 26 Te 12.710662 8.558964 12.563828 9.880705 13.988402 27 Te 11.214814 5.335956 11.062630 8.572005 12.359708 28 H 4.644204 8.791363 4.941967 9.887288 5.800672 29 Te 14.541725 8.569532 15.129987 5.335639 15.315768 30 Te 14.429946 9.880104 14.689588 8.562503 15.500600 31 H 1.963533 12.837336 2.390489 14.483972 0.983705 32 Cd 8.342204 5.508987 8.265615 8.312575 9.503693 33 Cd 10.249936 8.659821 10.169440 9.665637 11.527452 34 Cd 11.844995 9.652993 12.134832 8.637857 12.903991 35 Cd 11.971376 8.313930 12.648823 5.509665 12.676861 36 Cd 10.611143 2.877041 10.670593 7.004797 11.532263 37 Cd 13.792171 7.006661 14.504942 2.878407 14.390737 38 Te 7.754235 4.570692 7.798317 8.173636 8.644007 39 Te 12.154626 8.180598 13.027690 4.568576 12.584450 40 Cd 13.509192 9.826418 13.533524 9.827083 14.726720 41 Te 11.774565 10.941656 11.777595 10.936781 12.996658 21 22 23 24 25 21 Cd 0.000000 22 H 9.604713 0.000000 23 Cd 4.626333 7.336438 0.000000 24 H 9.180534 4.314635 8.139442 0.000000 25 H 7.015379 4.992109 7.002139 2.503395 0.000000 26 Te 9.709986 10.139536 8.343738 13.318888 12.107574 27 Te 8.707166 9.057557 5.496541 11.906251 11.082356 28 H 7.572553 2.495257 6.050449 4.996844 4.333666 29 Te 5.496307 12.810860 8.701436 13.433324 11.111650 30 Te 8.349842 12.143263 9.712864 14.093973 12.133329 31 H 12.073642 4.594216 10.009439 3.352274 5.788964 32 Cd 7.460798 6.169742 4.049798 9.024972 8.303889 33 Cd 8.620039 7.655821 7.460479 10.811262 9.627688 34 Cd 7.438531 9.612082 8.611105 11.521862 9.638427 35 Cd 4.046186 10.424669 7.456591 10.709886 8.333051 36 Cd 7.298180 8.960147 3.449845 10.899037 10.071631 37 Cd 3.451092 12.436117 7.292055 12.401569 10.097575 38 Te 7.403567 6.370875 2.874734 8.263024 7.897759 39 Te 2.872927 11.157532 7.404813 10.385712 7.941789 40 Cd 9.454640 10.986379 9.455301 13.723505 12.151556 41 Te 9.741565 9.273054 9.749214 12.092893 10.678531 26 27 28 29 30 26 Te 0.000000 27 Te 4.518781 0.000000 28 H 8.473371 7.931000 0.000000 29 Te 8.537466 9.846745 10.356798 0.000000 30 Te 5.326711 8.537095 9.798034 4.522137 0.000000 31 H 14.634123 12.916746 6.586025 16.255841 16.346405 32 Cd 5.384023 2.948777 5.042757 9.606202 8.619207 33 Cd 2.948338 5.380453 5.853612 8.290111 5.502389 34 Cd 5.501250 8.287333 7.246920 5.358453 2.951120 35 Cd 8.609419 9.602360 7.972097 2.953994 5.389878 36 Cd 6.964163 2.865161 7.925760 9.803331 9.802288 37 Cd 9.803784 9.806842 10.148999 2.864910 6.968858 38 Te 8.123706 4.537900 5.880928 10.938570 10.940572 39 Te 10.936620 10.941753 8.940687 4.535436 8.129371 40 Cd 2.873022 6.965450 8.937748 6.963967 2.870195 41 Te 4.549570 8.110829 7.324806 8.100349 4.546809 31 32 33 34 35 31 H 0.000000 32 Cd 10.106076 0.000000 33 Cd 12.207883 4.486772 0.000000 34 Cd 13.750869 7.376130 4.049283 0.000000 35 Cd 13.636364 8.483166 7.369364 4.459082 0.000000 36 Cd 12.115851 3.478170 7.221857 9.384536 9.371796 37 Cd 15.330858 9.375637 9.393000 7.198867 3.482296 38 Te 9.176241 2.897758 7.313336 9.697357 9.681052 39 Te 13.557202 9.687740 9.701720 7.291623 2.900843 40 Cd 15.470495 7.208428 3.469438 3.473569 7.201328 41 Te 13.717449 7.286356 2.886740 2.895130 7.268012 36 37 38 39 40 36 Cd 0.000000 37 Cd 8.929987 0.000000 38 Te 2.991542 9.939148 0.000000 39 Te 9.941994 2.987150 10.064827 0.000000 40 Cd 8.913266 8.913650 9.914658 9.912230 0.000000 41 Te 9.900199 9.892076 10.012659 10.001956 2.979063 41 41 Te 0.000000 Stoichiometry C7H5Cd13O2STe13(2) Framework group C1[X(C7H5Cd13O2STe13)] Deg. of freedom 117 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 -0.878213 0.024334 2.517625 2 6 0 -5.618445 0.819507 5.207476 3 52 0 1.631480 0.080838 -3.348552 4 6 0 -6.415356 -0.112542 5.912421 5 48 0 -0.017726 -2.269591 -3.006490 6 6 0 -5.896746 -1.388371 6.234513 7 48 0 0.010098 2.432690 -2.908855 8 6 0 -4.592933 -1.727457 5.854296 9 48 0 3.722146 0.048233 -1.349882 10 6 0 -3.788591 -0.795836 5.143867 11 52 0 -2.102197 -2.548782 1.493194 12 6 0 -4.315818 0.482600 4.823329 13 52 0 -2.173979 2.555033 1.766798 14 16 0 -2.100543 -1.278898 4.715227 15 52 0 1.897313 -0.060904 3.492274 16 6 0 -7.792561 0.289316 6.297662 17 52 0 -2.833658 -2.557091 -3.613437 18 8 0 -8.318010 1.390341 6.056338 19 52 0 0.783861 -4.887185 -2.077926 20 8 0 -8.474832 -0.710318 6.980225 21 48 0 -0.008233 -4.351317 0.707291 22 1 0 -6.033473 1.794521 4.970584 23 48 0 -3.673239 -1.996509 -0.850130 24 1 0 -6.516801 -2.094386 6.775818 25 1 0 -4.185491 -2.703989 6.097317 26 52 0 0.783327 4.990186 -1.821260 27 52 0 -2.809287 2.775879 -3.436609 28 1 0 -3.708273 1.203394 4.284782 29 52 0 4.995995 -2.243721 -0.144257 30 52 0 5.012108 2.277435 -0.051446 31 1 0 -9.380412 -0.408592 7.218052 32 48 0 -3.580746 2.048862 -0.684958 33 48 0 -0.025551 4.266082 0.919924 34 48 0 3.180313 2.187199 2.260586 35 48 0 3.144459 -2.270543 2.157303 36 48 0 -3.881379 0.121957 -3.564944 37 48 0 3.195208 -4.430081 -0.574034 38 52 0 -5.647252 0.071585 -1.150720 39 52 0 2.332723 -5.054861 2.216814 40 48 0 3.196724 4.480705 -0.348100 41 52 0 2.319436 4.944107 2.460893 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0100781 0.0095651 0.0080692 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20656 -19.16439 -10.36301 -10.26611 -10.25048 Alpha occ. eigenvalues -- -10.23672 -10.23565 -10.23444 -10.23368 -1.13031 Alpha occ. eigenvalues -- -1.04446 -0.90150 -0.82452 -0.78768 -0.74491 Alpha occ. eigenvalues -- -0.68357 -0.68260 -0.68144 -0.68103 -0.68054 Alpha occ. eigenvalues -- -0.67999 -0.67928 -0.67923 -0.67809 -0.67763 Alpha occ. eigenvalues -- -0.67663 -0.67625 -0.67565 -0.67447 -0.67410 Alpha occ. eigenvalues -- -0.67366 -0.67329 -0.67320 -0.67256 -0.67235 Alpha occ. eigenvalues -- -0.67206 -0.67176 -0.67153 -0.67139 -0.67121 Alpha occ. eigenvalues -- -0.67110 -0.67099 -0.67089 -0.67076 -0.67052 Alpha occ. eigenvalues -- -0.67034 -0.67015 -0.67002 -0.66990 -0.66980 Alpha occ. eigenvalues -- -0.66964 -0.66955 -0.66937 -0.66919 -0.66903 Alpha occ. eigenvalues -- -0.66884 -0.66879 -0.66866 -0.66859 -0.66853 Alpha occ. eigenvalues -- -0.66845 -0.66819 -0.66809 -0.66784 -0.66776 Alpha occ. eigenvalues -- -0.66744 -0.66729 -0.66711 -0.66679 -0.66668 Alpha occ. eigenvalues -- -0.66647 -0.66639 -0.66624 -0.66617 -0.66613 Alpha occ. eigenvalues -- -0.66578 -0.66545 -0.66539 -0.66503 -0.66402 Alpha occ. eigenvalues -- -0.66371 -0.64590 -0.61015 -0.60188 -0.59682 Alpha occ. eigenvalues -- -0.59604 -0.59495 -0.59084 -0.58961 -0.58849 Alpha occ. eigenvalues -- -0.58689 -0.58599 -0.58079 -0.57392 -0.57188 Alpha occ. eigenvalues -- -0.57011 -0.55849 -0.50588 -0.48810 -0.47542 Alpha occ. eigenvalues -- -0.47142 -0.46544 -0.45998 -0.41130 -0.40937 Alpha occ. eigenvalues -- -0.38640 -0.38158 -0.34939 -0.34295 -0.34183 Alpha occ. eigenvalues -- -0.34157 -0.34005 -0.33856 -0.33594 -0.33244 Alpha occ. eigenvalues -- -0.33051 -0.32363 -0.32251 -0.31775 -0.31703 Alpha occ. eigenvalues -- -0.31579 -0.30304 -0.29829 -0.29246 -0.28796 Alpha occ. eigenvalues -- -0.28681 -0.27844 -0.27426 -0.27064 -0.26570 Alpha occ. eigenvalues -- -0.26418 -0.26332 -0.25888 -0.25575 -0.25280 Alpha occ. eigenvalues -- -0.25193 -0.25088 -0.24974 -0.24949 -0.24777 Alpha occ. eigenvalues -- -0.24708 -0.24418 -0.24375 -0.24326 -0.24195 Alpha occ. eigenvalues -- -0.24068 -0.23900 -0.23631 -0.23512 -0.23318 Alpha occ. eigenvalues -- -0.22903 -0.22728 Alpha virt. eigenvalues -- -0.11749 -0.09725 -0.09018 -0.08948 -0.08702 Alpha virt. eigenvalues -- -0.08357 -0.08169 -0.08048 -0.07849 -0.07639 Alpha virt. eigenvalues -- -0.06839 -0.06727 -0.06594 -0.06512 -0.06320 Alpha virt. eigenvalues -- -0.05949 -0.05899 -0.04253 -0.03433 -0.03363 Alpha virt. eigenvalues -- -0.02774 -0.01608 -0.01421 -0.01211 -0.01002 Alpha virt. eigenvalues -- -0.00924 -0.00665 -0.00072 0.00014 0.00170 Alpha virt. eigenvalues -- 0.00829 0.01320 0.01451 0.01649 0.01805 Alpha virt. eigenvalues -- 0.02318 0.02664 0.02784 0.03432 0.04105 Alpha virt. eigenvalues -- 0.04926 0.04970 0.05149 0.05652 0.05908 Alpha virt. eigenvalues -- 0.05989 0.06440 0.07274 0.07494 0.07814 Alpha virt. eigenvalues -- 0.08252 0.08410 0.09186 0.09808 0.09949 Alpha virt. eigenvalues -- 0.10508 0.10637 0.11773 0.12018 0.12354 Alpha virt. eigenvalues -- 0.12775 0.13027 0.13260 0.13441 0.14151 Alpha virt. eigenvalues -- 0.14307 0.14326 0.14456 0.14594 0.14870 Alpha virt. eigenvalues -- 0.15126 0.15404 0.15792 0.15920 0.15977 Alpha virt. eigenvalues -- 0.16286 0.16440 0.16575 0.16780 0.17033 Alpha virt. eigenvalues -- 0.17488 0.17553 0.17671 0.17820 0.18170 Alpha virt. eigenvalues -- 0.18382 0.19601 0.19858 0.19956 0.20433 Alpha virt. eigenvalues -- 0.20900 0.21607 0.21652 0.21982 0.22364 Alpha virt. eigenvalues -- 0.22833 0.23129 0.23514 0.23600 0.23886 Alpha virt. eigenvalues -- 0.24653 0.24983 0.25496 0.26392 0.26541 Alpha virt. eigenvalues -- 0.26851 0.27087 0.29414 0.30984 0.32306 Alpha virt. eigenvalues -- 0.33291 0.33752 0.34603 0.35669 0.35797 Alpha virt. eigenvalues -- 0.36868 0.37170 0.37882 0.38135 0.38771 Alpha virt. eigenvalues -- 0.38875 0.39257 0.39534 0.40118 0.40536 Alpha virt. eigenvalues -- 0.40822 0.41215 0.41440 0.41695 0.41819 Alpha virt. eigenvalues -- 0.42262 0.42795 0.42992 0.43161 0.43682 Alpha virt. eigenvalues -- 0.43824 0.44177 0.44650 0.44940 0.45250 Alpha virt. eigenvalues -- 0.45315 0.45681 0.45827 0.46527 0.46848 Alpha virt. eigenvalues -- 0.47117 0.47684 0.47881 0.48023 0.48161 Alpha virt. eigenvalues -- 0.48684 0.48945 0.49086 0.49517 0.49877 Alpha virt. eigenvalues -- 0.50219 0.50530 0.51097 0.51348 0.51378 Alpha virt. eigenvalues -- 0.51583 0.51769 0.52373 0.52692 0.53025 Alpha virt. eigenvalues -- 0.53321 0.53460 0.53894 0.54322 0.54578 Alpha virt. eigenvalues -- 0.54785 0.54865 0.55291 0.55824 0.56629 Alpha virt. eigenvalues -- 0.56958 0.57378 0.58148 0.58264 0.58777 Alpha virt. eigenvalues -- 0.58893 0.59306 0.59669 0.59914 0.60124 Alpha virt. eigenvalues -- 0.60315 0.60440 0.60550 0.61051 0.61222 Alpha virt. eigenvalues -- 0.61846 0.62054 0.62432 0.62564 0.62746 Alpha virt. eigenvalues -- 0.62904 0.63715 0.63771 0.63921 0.63951 Alpha virt. eigenvalues -- 0.64079 0.64274 0.64382 0.64744 0.65019 Alpha virt. eigenvalues -- 0.65328 0.65536 0.65694 0.65876 0.66039 Alpha virt. eigenvalues -- 0.66352 0.66440 0.66768 0.67024 0.67241 Alpha virt. eigenvalues -- 0.67314 0.67558 0.67623 0.67868 0.68217 Alpha virt. eigenvalues -- 0.68450 0.68586 0.68990 0.69466 0.69990 Alpha virt. eigenvalues -- 0.70810 0.71190 0.71853 0.72095 0.72534 Alpha virt. eigenvalues -- 0.72952 0.73288 0.73978 0.74851 0.74855 Alpha virt. eigenvalues -- 0.76670 0.76685 0.76999 0.77114 0.79657 Alpha virt. eigenvalues -- 0.81792 0.82610 0.85647 0.88599 0.89488 Alpha virt. eigenvalues -- 1.02554 1.07976 1.11525 1.17030 1.20854 Alpha virt. eigenvalues -- 1.24979 1.30879 1.31961 1.34694 1.45963 Alpha virt. eigenvalues -- 1.60388 1.75673 1.91726 4.57485 5.35942 Alpha virt. eigenvalues -- 5.41262 5.62852 5.95316 5.97745 6.35174 Alpha virt. eigenvalues -- 6.37806 6.39613 6.49826 6.75791 6.76795 Alpha virt. eigenvalues -- 6.78854 11.40394 15.14056 15.21576 15.33131 Alpha virt. eigenvalues -- 15.38207 15.39650 15.41931 15.42250 15.44480 Alpha virt. eigenvalues -- 15.53509 15.55409 15.60577 15.61538 15.65558 Beta occ. eigenvalues -- -19.20652 -19.16364 -10.36325 -10.26713 -10.24869 Beta occ. eigenvalues -- -10.23552 -10.23495 -10.23470 -10.23398 -1.12986 Beta occ. eigenvalues -- -1.04352 -0.89939 -0.81894 -0.78643 -0.73198 Beta occ. eigenvalues -- -0.68345 -0.68247 -0.68103 -0.68078 -0.68047 Beta occ. eigenvalues -- -0.67988 -0.67926 -0.67917 -0.67803 -0.67760 Beta occ. eigenvalues -- -0.67626 -0.67601 -0.67532 -0.67435 -0.67393 Beta occ. eigenvalues -- -0.67363 -0.67322 -0.67319 -0.67253 -0.67234 Beta occ. eigenvalues -- -0.67203 -0.67173 -0.67153 -0.67139 -0.67117 Beta occ. eigenvalues -- -0.67110 -0.67096 -0.67088 -0.67073 -0.67050 Beta occ. eigenvalues -- -0.67031 -0.67013 -0.66999 -0.66986 -0.66976 Beta occ. eigenvalues -- -0.66964 -0.66952 -0.66937 -0.66917 -0.66903 Beta occ. eigenvalues -- -0.66884 -0.66877 -0.66866 -0.66857 -0.66853 Beta occ. eigenvalues -- -0.66844 -0.66818 -0.66809 -0.66783 -0.66774 Beta occ. eigenvalues -- -0.66744 -0.66728 -0.66710 -0.66679 -0.66668 Beta occ. eigenvalues -- -0.66642 -0.66633 -0.66617 -0.66613 -0.66578 Beta occ. eigenvalues -- -0.66543 -0.66539 -0.66503 -0.66402 -0.66372 Beta occ. eigenvalues -- -0.66189 -0.64362 -0.60786 -0.60054 -0.59595 Beta occ. eigenvalues -- -0.59570 -0.59303 -0.58959 -0.58899 -0.58812 Beta occ. eigenvalues -- -0.58632 -0.58571 -0.58053 -0.57375 -0.57167 Beta occ. eigenvalues -- -0.57009 -0.55714 -0.50458 -0.48728 -0.47444 Beta occ. eigenvalues -- -0.46942 -0.46276 -0.45953 -0.40978 -0.40321 Beta occ. eigenvalues -- -0.38278 -0.38112 -0.34306 -0.34178 -0.34148 Beta occ. eigenvalues -- -0.34048 -0.33832 -0.33643 -0.33513 -0.33038 Beta occ. eigenvalues -- -0.32548 -0.32347 -0.31770 -0.31739 -0.31613 Beta occ. eigenvalues -- -0.30991 -0.30212 -0.29765 -0.28897 -0.28653 Beta occ. eigenvalues -- -0.28642 -0.27106 -0.26973 -0.26601 -0.26550 Beta occ. eigenvalues -- -0.26304 -0.26243 -0.25547 -0.25283 -0.25205 Beta occ. 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Te 0.226890 0.000002 -0.000060 0.000000 -0.000154 0.000000 16 C -0.000071 -0.036024 0.000000 0.100657 0.000000 -0.000032 17 Te -0.000914 0.000000 -0.011280 0.000000 0.244821 0.000000 18 O 0.000005 0.014794 0.000000 -0.061267 0.000000 -0.004129 19 Te -0.001153 0.000000 -0.011206 0.000000 0.248134 0.000000 20 O 0.000001 -0.006629 0.000000 -0.064881 0.000000 0.019451 21 Cd -0.017569 0.000002 -0.000949 -0.000001 -0.028925 0.000001 22 H 0.000017 0.311957 0.000000 -0.010760 0.000000 0.006733 23 Cd -0.016121 0.000045 -0.000970 -0.000001 -0.029470 0.000034 24 H 0.000026 0.005773 0.000000 -0.008608 0.000000 0.317446 25 H 0.000436 0.000043 0.000000 0.001088 0.000000 -0.017787 26 Te -0.001922 0.000000 -0.010982 0.000000 -0.000703 0.000000 27 Te -0.001532 0.000000 -0.011322 0.000000 -0.004293 0.000000 28 H 0.008685 -0.020994 0.000000 0.001962 0.000000 -0.000053 29 Te -0.001879 0.000000 -0.011331 0.000000 -0.004267 0.000000 30 Te -0.001980 0.000000 -0.011034 0.000000 -0.000709 0.000000 31 H 0.000000 -0.000100 0.000000 0.006216 0.000000 0.000064 32 Cd -0.020404 0.000483 -0.001021 0.000043 -0.001730 0.000002 33 Cd -0.021816 0.000027 -0.001061 0.000005 0.000124 0.000000 34 Cd -0.020308 -0.000001 -0.001079 0.000000 0.000129 0.000000 35 Cd -0.020193 -0.000001 -0.001021 0.000000 -0.001684 0.000000 36 Cd -0.000907 0.000002 -0.003546 0.000000 -0.023443 0.000000 37 Cd -0.001053 0.000000 -0.003566 0.000000 -0.023759 0.000000 38 Te -0.002867 0.000010 0.000019 0.000008 -0.002046 -0.000001 39 Te -0.003343 0.000000 0.000019 0.000000 -0.002052 0.000000 40 Cd -0.001160 0.000000 -0.003566 0.000000 -0.000163 0.000000 41 Te -0.003889 0.000000 0.000020 0.000000 0.000006 0.000000 7 8 9 10 11 12 1 Cd -0.001025 0.003652 -0.001117 -0.008399 0.171725 -0.010165 2 C 0.000000 -0.042485 0.000000 -0.039055 -0.000049 0.506451 3 Te 0.234225 0.000000 0.232140 0.000000 -0.000130 0.000000 4 C 0.000000 -0.031585 0.000000 -0.069067 0.000043 -0.044496 5 Cd -0.019676 0.000000 -0.019670 0.000000 -0.002417 0.000001 6 C 0.000000 0.501489 0.000000 -0.047519 0.000116 -0.042607 7 Cd 11.083299 0.000000 -0.020246 -0.000002 0.000025 0.000000 8 C 0.000000 5.310033 0.000000 0.333785 -0.000547 -0.066174 9 Cd -0.020246 0.000000 11.083935 0.000000 -0.000004 0.000000 10 C -0.000002 0.333785 0.000000 5.458704 -0.005080 0.334044 11 Te 0.000025 -0.000547 -0.000004 -0.005080 5.838244 0.000017 12 C 0.000000 -0.066174 0.000000 0.334044 0.000017 5.292770 13 Te -0.004482 -0.000149 -0.000082 -0.001750 -0.010378 -0.009104 14 S -0.000009 -0.119359 -0.000008 0.306532 -0.018635 -0.113047 15 Te -0.000120 -0.000045 -0.004941 0.000074 -0.010147 0.000068 16 C 0.000000 -0.004671 0.000000 0.002238 0.000000 -0.002010 17 Te -0.004380 0.000000 -0.000699 0.000000 -0.011491 0.000000 18 O 0.000000 -0.000220 0.000000 0.000030 0.000000 0.000763 19 Te -0.000702 0.000000 -0.004365 0.000000 -0.011740 0.000000 20 O 0.000000 -0.000001 0.000000 0.000034 0.000000 -0.000233 21 Cd 0.000040 -0.000116 -0.001554 0.000212 0.232773 0.000063 22 H 0.000000 0.000396 0.000000 0.000675 -0.000001 -0.030287 23 Cd -0.001591 0.000039 0.000032 0.000198 0.231092 0.000161 24 H 0.000000 -0.032718 0.000000 0.001537 0.000000 0.000783 25 H 0.000000 0.307477 0.000000 -0.020139 -0.000018 0.006587 26 Te 0.251288 0.000000 -0.004265 0.000000 0.000000 0.000000 27 Te 0.246794 0.000000 -0.000716 0.000000 0.000017 0.000000 28 H 0.000001 0.006429 0.000000 -0.031271 -0.000110 0.309030 29 Te -0.000727 0.000000 0.249403 0.000000 0.000020 0.000000 30 Te -0.004241 0.000000 0.251625 0.000000 0.000000 0.000000 31 H 0.000000 -0.000002 0.000000 -0.000002 0.000000 0.000009 32 Cd -0.029905 -0.000047 0.000091 -0.000246 -0.003384 0.000662 33 Cd -0.029306 -0.000008 -0.001350 -0.000140 -0.000195 0.000170 34 Cd -0.001455 -0.000004 -0.030412 -0.000021 -0.000318 0.000005 35 Cd 0.000101 -0.000009 -0.029851 0.000075 -0.003969 -0.000002 36 Cd -0.023257 0.000000 -0.000168 -0.000002 -0.002374 -0.000002 37 Cd -0.000169 0.000000 -0.023140 0.000000 -0.002324 0.000000 38 Te -0.001781 -0.000002 0.000003 0.000001 -0.011009 0.000015 39 Te 0.000004 0.000000 -0.001725 0.000001 -0.010865 0.000000 40 Cd -0.023362 0.000000 -0.023075 0.000000 0.000003 0.000000 41 Te -0.001869 0.000000 -0.001806 0.000000 0.000000 -0.000001 13 14 15 16 17 18 1 Cd 0.223442 0.128479 0.226890 -0.000071 -0.000914 0.000005 2 C 0.001871 0.002777 0.000002 -0.036024 0.000000 0.014794 3 Te -0.000060 0.000000 -0.000060 0.000000 -0.011280 0.000000 4 C 0.000123 -0.001584 0.000000 0.100657 0.000000 -0.061267 5 Cd -0.000124 -0.000011 -0.000154 0.000000 0.244821 0.000000 6 C 0.000002 0.001053 0.000000 -0.000032 0.000000 -0.004129 7 Cd -0.004482 -0.000009 -0.000120 0.000000 -0.004380 0.000000 8 C -0.000149 -0.119359 -0.000045 -0.004671 0.000000 -0.000220 9 Cd -0.000082 -0.000008 -0.004941 0.000000 -0.000699 0.000000 10 C -0.001750 0.306532 0.000074 0.002238 0.000000 0.000030 11 Te -0.010378 -0.018635 -0.010147 0.000000 -0.011491 0.000000 12 C -0.009104 -0.113047 0.000068 -0.002010 0.000000 0.000763 13 Te 5.788283 -0.005522 -0.010947 0.000000 0.000013 0.000000 14 S -0.005522 5.823648 -0.009378 0.000013 0.000000 0.000000 15 Te -0.010947 -0.009378 5.727163 0.000000 0.000000 0.000000 16 C 0.000000 0.000013 0.000000 4.932137 0.000000 0.625095 17 Te 0.000013 0.000000 0.000000 0.000000 5.700531 0.000000 18 O 0.000000 0.000000 0.000000 0.625095 0.000000 7.769550 19 Te 0.000000 0.000000 0.000015 0.000000 -0.023971 0.000000 20 O 0.000000 0.000000 0.000000 0.260503 0.000000 -0.083076 21 Cd -0.000247 0.000977 -0.003586 0.000000 -0.003615 0.000000 22 H 0.000024 -0.000115 0.000000 -0.003079 0.000000 0.006463 23 Cd -0.003700 -0.000416 -0.000297 -0.000001 0.216937 0.000000 24 H 0.000000 -0.000109 0.000000 -0.006444 0.000000 0.000048 25 H 0.000000 0.000628 0.000000 0.000035 0.000000 0.000000 26 Te -0.010806 0.000000 0.000016 0.000000 0.000000 0.000000 27 Te -0.010959 0.000000 0.000000 0.000000 -0.008548 0.000000 28 H 0.007951 -0.003596 -0.000024 -0.000182 0.000000 0.000001 29 Te 0.000000 0.000000 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0.000020 0.000000 12 C 0.006587 0.000000 0.000000 0.309030 0.000000 0.000000 13 Te 0.000000 -0.010806 -0.010959 0.007951 0.000000 0.000016 14 S 0.000628 0.000000 0.000000 -0.003596 0.000000 0.000000 15 Te 0.000000 0.000016 0.000000 -0.000024 -0.010908 -0.010436 16 C 0.000035 0.000000 0.000000 -0.000182 0.000000 0.000000 17 Te 0.000000 0.000000 -0.008548 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 19 Te 0.000000 0.000000 0.000000 0.000000 -0.008546 0.000000 20 O 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 21 Cd 0.000010 -0.000004 0.000005 0.000003 -0.004973 -0.000031 22 H 0.000002 0.000000 0.000000 -0.000802 0.000000 0.000000 23 Cd -0.000008 -0.000032 -0.005039 -0.000090 0.000006 -0.000004 24 H -0.000232 0.000000 0.000000 0.000002 0.000000 0.000000 25 H 0.463796 0.000000 0.000000 -0.000075 0.000000 0.000000 26 Te 0.000000 5.699307 -0.025392 0.000000 0.000000 -0.008712 27 Te 0.000000 -0.025392 5.696387 0.000000 0.000000 0.000000 28 H -0.000075 0.000000 0.000000 0.476602 0.000000 0.000000 29 Te 0.000000 0.000000 0.000000 0.000000 5.699138 -0.025178 30 Te 0.000000 -0.008712 0.000000 0.000000 -0.025178 5.699075 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 Cd 0.000001 -0.004247 0.218061 -0.000025 -0.000005 0.000017 33 Cd 0.000000 0.217671 -0.004328 0.000069 -0.000032 -0.005041 34 Cd 0.000000 -0.004934 -0.000035 0.000007 -0.004630 0.215348 35 Cd -0.000001 0.000016 -0.000005 0.000008 0.215081 -0.004671 36 Cd 0.000000 0.000561 0.244909 0.000003 -0.000001 -0.000001 37 Cd 0.000000 -0.000001 -0.000001 0.000000 0.244936 0.000566 38 Te 0.000000 -0.000001 -0.048032 -0.000009 0.000000 0.000000 39 Te 0.000000 0.000000 0.000000 0.000000 -0.048181 -0.000001 40 Cd 0.000000 0.239992 0.000567 0.000000 0.000578 0.241884 41 Te 0.000000 -0.047500 -0.000001 0.000000 -0.000001 -0.047532 31 32 33 34 35 36 1 Cd 0.000000 -0.020404 -0.021816 -0.020308 -0.020193 -0.000907 2 C -0.000100 0.000483 0.000027 -0.000001 -0.000001 0.000002 3 Te 0.000000 -0.001021 -0.001061 -0.001079 -0.001021 -0.003546 4 C 0.006216 0.000043 0.000005 0.000000 0.000000 0.000000 5 Cd 0.000000 -0.001730 0.000124 0.000129 -0.001684 -0.023443 6 C 0.000064 0.000002 0.000000 0.000000 0.000000 0.000000 7 Cd 0.000000 -0.029905 -0.029306 -0.001455 0.000101 -0.023257 8 C -0.000002 -0.000047 -0.000008 -0.000004 -0.000009 0.000000 9 Cd 0.000000 0.000091 -0.001350 -0.030412 -0.029851 -0.000168 10 C -0.000002 -0.000246 -0.000140 -0.000021 0.000075 -0.000002 11 Te 0.000000 -0.003384 -0.000195 -0.000318 -0.003969 -0.002374 12 C 0.000009 0.000662 0.000170 0.000005 -0.000002 -0.000002 13 Te 0.000000 0.245327 0.243496 -0.003933 -0.000358 -0.002281 14 S 0.000000 -0.000607 -0.000355 -0.000275 0.000002 -0.000008 15 Te 0.000000 -0.000392 -0.003911 0.250685 0.250327 0.000000 16 C -0.028123 -0.000005 0.000000 0.000000 0.000000 0.000000 17 Te 0.000000 -0.005183 0.000008 -0.000004 -0.000045 0.239385 18 O 0.003969 0.000003 0.000000 0.000000 0.000000 0.000000 19 Te 0.000000 -0.000048 -0.000004 0.000014 -0.005043 0.000466 20 O 0.252676 0.000000 0.000000 0.000000 0.000000 0.000000 21 Cd 0.000000 -0.000081 -0.000131 -0.000197 -0.042848 -0.000552 22 H 0.000001 0.000114 0.000001 0.000000 0.000000 0.000000 23 Cd 0.000000 -0.043350 -0.000156 -0.000122 -0.000100 -0.068440 24 H -0.000041 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000001 0.000000 0.000000 -0.000001 0.000000 26 Te 0.000000 -0.004247 0.217671 -0.004934 0.000016 0.000561 27 Te 0.000000 0.218061 -0.004328 -0.000035 -0.000005 0.244909 28 H 0.000000 -0.000025 0.000069 0.000007 0.000008 0.000003 29 Te 0.000000 -0.000005 -0.000032 -0.004630 0.215081 -0.000001 30 Te 0.000000 0.000017 -0.005041 0.215348 -0.004671 -0.000001 31 H 0.367520 0.000000 0.000000 0.000000 0.000000 0.000000 32 Cd 0.000000 11.160179 -0.019670 -0.000176 -0.000188 -0.068418 33 Cd 0.000000 -0.019670 11.161554 -0.040401 -0.000231 -0.000721 34 Cd 0.000000 -0.000176 -0.040401 11.171526 -0.018377 -0.000022 35 Cd 0.000000 -0.000188 -0.000231 -0.018377 11.164837 -0.000021 36 Cd 0.000000 -0.068418 -0.000721 -0.000022 -0.000021 11.265664 37 Cd 0.000000 -0.000022 -0.000020 -0.000782 -0.067582 -0.000114 38 Te 0.000000 0.245364 -0.000817 -0.000004 -0.000004 0.197073 39 Te 0.000000 -0.000004 -0.000003 -0.000849 0.244433 -0.000004 40 Cd 0.000000 -0.000689 -0.066653 -0.067035 -0.000753 -0.000123 41 Te 0.000000 -0.000883 0.253323 0.247832 -0.000895 -0.000003 37 38 39 40 41 1 Cd -0.001053 -0.002867 -0.003343 -0.001160 -0.003889 2 C 0.000000 0.000010 0.000000 0.000000 0.000000 3 Te -0.003566 0.000019 0.000019 -0.003566 0.000020 4 C 0.000000 0.000008 0.000000 0.000000 0.000000 5 Cd -0.023759 -0.002046 -0.002052 -0.000163 0.000006 6 C 0.000000 -0.000001 0.000000 0.000000 0.000000 7 Cd -0.000169 -0.001781 0.000004 -0.023362 -0.001869 8 C 0.000000 -0.000002 0.000000 0.000000 0.000000 9 Cd -0.023140 0.000003 -0.001725 -0.023075 -0.001806 10 C 0.000000 0.000001 0.000001 0.000000 0.000000 11 Te -0.002324 -0.011009 -0.010865 0.000003 0.000000 12 C 0.000000 0.000015 0.000000 0.000000 -0.000001 13 Te 0.000000 -0.010729 0.000000 -0.002232 -0.011440 14 S -0.000007 0.000010 0.000006 -0.000002 0.000000 15 Te -0.002331 0.000000 -0.010578 -0.002298 -0.011453 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 Te 0.000462 -0.045798 -0.000002 -0.000002 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 Te 0.238324 -0.000002 -0.046031 -0.000001 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 21 Cd -0.067565 -0.000700 0.257628 -0.000018 -0.000003 22 H 0.000000 -0.000002 0.000000 0.000000 0.000000 23 Cd -0.000522 0.255668 -0.000717 -0.000017 -0.000004 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 26 Te -0.000001 -0.000001 0.000000 0.239992 -0.047500 27 Te -0.000001 -0.048032 0.000000 0.000567 -0.000001 28 H 0.000000 -0.000009 0.000000 0.000000 0.000000 29 Te 0.244936 0.000000 -0.048181 0.000578 -0.000001 30 Te 0.000566 0.000000 -0.000001 0.241884 -0.047532 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 32 Cd -0.000022 0.245364 -0.000004 -0.000689 -0.000883 33 Cd -0.000020 -0.000817 -0.000003 -0.066653 0.253323 34 Cd -0.000782 -0.000004 -0.000849 -0.067035 0.247832 35 Cd -0.067582 -0.000004 0.244433 -0.000753 -0.000895 36 Cd -0.000114 0.197073 -0.000004 -0.000123 -0.000003 37 Cd 11.265118 -0.000004 0.198781 -0.000121 -0.000004 38 Te -0.000004 5.709621 0.000000 -0.000003 0.000000 39 Te 0.198781 0.000000 5.705545 -0.000003 0.000000 40 Cd -0.000121 -0.000003 -0.000003 11.265231 0.201968 41 Te -0.000004 0.000000 0.000000 0.201968 5.709282 Mulliken atomic charges: 1 1 Cd 0.428131 2 C -0.344249 3 Te -0.413998 4 C 0.275800 5 Cd 0.360648 6 C -0.304184 7 Cd 0.352528 8 C -0.165158 9 Cd 0.351967 10 C -0.215447 11 Te -0.368889 12 C -0.133468 13 Te -0.411263 14 S 0.008917 15 Te -0.363233 16 C 0.159965 17 Te -0.286226 18 O -0.272030 19 Te -0.288129 20 O -0.471588 21 Cd 0.316655 22 H 0.276951 23 Cd 0.313854 24 H 0.279165 25 H 0.258149 26 Te -0.289352 27 Te -0.286536 28 H 0.246475 29 Te -0.288503 30 Te -0.288959 31 H 0.397812 32 Cd 0.330381 33 Cd 0.319904 34 Cd 0.309828 35 Cd 0.322973 36 Cd 0.246345 37 Cd 0.244899 38 Te -0.283983 39 Te -0.282058 40 Cd 0.241055 41 Te -0.285147 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cd 0.428131 2 C -0.067298 3 Te -0.413998 4 C 0.275800 5 Cd 0.360648 6 C -0.025019 7 Cd 0.352528 8 C 0.092991 9 Cd 0.351967 10 C -0.215447 11 Te -0.368889 12 C 0.113007 13 Te -0.411263 14 S 0.008917 15 Te -0.363233 16 C 0.159965 17 Te -0.286226 18 O -0.272030 19 Te -0.288129 20 O -0.073776 21 Cd 0.316655 23 Cd 0.313854 26 Te -0.289352 27 Te -0.286536 29 Te -0.288503 30 Te -0.288959 32 Cd 0.330381 33 Cd 0.319904 34 Cd 0.309828 35 Cd 0.322973 36 Cd 0.246345 37 Cd 0.244899 38 Te -0.283983 39 Te -0.282058 40 Cd 0.241055 41 Te -0.285147 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cd -0.011888 0.000057 0.000007 0.000038 -0.000171 0.000030 2 C 0.000057 -0.068346 0.000000 -0.000411 0.000000 0.000566 3 Te 0.000007 0.000000 -0.000591 0.000000 0.000255 0.000000 4 C 0.000038 -0.000411 0.000000 0.146256 0.000000 -0.000572 5 Cd -0.000171 0.000000 0.000255 0.000000 -0.001202 0.000000 6 C 0.000030 0.000566 0.000000 -0.000572 0.000000 -0.068447 7 Cd 0.000040 0.000000 -0.000006 0.000000 0.000007 0.000000 8 C -0.000204 -0.000117 0.000000 -0.007097 0.000000 0.001778 9 Cd 0.000017 0.000000 -0.000010 0.000000 0.000002 0.000000 10 C 0.000134 -0.000461 0.000000 -0.002162 0.000000 0.000256 11 Te -0.004301 0.000035 0.000001 -0.000052 -0.000790 0.000013 12 C -0.000028 0.000578 0.000000 -0.006647 0.000001 -0.000596 13 Te 0.002016 0.000016 0.000000 0.000001 0.000000 0.000000 14 S -0.007452 -0.000341 0.000000 0.000217 -0.000023 -0.000706 15 Te 0.001012 0.000000 0.000000 0.000000 -0.000002 0.000000 16 C 0.000002 0.000031 0.000000 0.001834 0.000000 -0.000041 17 Te -0.000256 0.000000 0.000003 0.000000 0.000296 0.000000 18 O 0.000000 0.000166 0.000000 -0.002506 0.000000 0.000003 19 Te -0.000129 0.000000 -0.000001 0.000000 0.000355 0.000000 20 O 0.000000 -0.000002 0.000000 -0.001673 0.000000 0.000083 21 Cd 0.000771 0.000000 0.000009 0.000000 -0.000674 -0.000001 22 H 0.000008 0.001326 0.000000 -0.000066 0.000000 -0.000003 23 Cd 0.001636 -0.000002 0.000012 -0.000040 -0.001293 -0.000004 24 H -0.000001 0.000031 0.000000 0.000069 0.000000 0.001234 25 H -0.000023 0.000003 0.000000 -0.000056 0.000000 -0.000264 26 Te -0.000005 0.000000 0.000000 0.000000 0.000002 0.000000 27 Te -0.000001 0.000000 0.000000 0.000000 0.000013 0.000000 28 H -0.000161 0.000063 0.000000 0.000001 0.000000 0.000002 29 Te -0.000011 0.000000 0.000000 0.000000 0.000002 0.000000 30 Te -0.000010 0.000000 0.000000 0.000000 0.000001 0.000000 31 H 0.000000 0.000001 0.000000 0.000004 0.000000 -0.000006 32 Cd 0.000071 -0.000004 -0.000003 -0.000012 0.000044 0.000000 33 Cd 0.000176 0.000002 -0.000001 0.000000 0.000000 0.000000 34 Cd 0.000201 0.000000 -0.000002 0.000000 0.000004 0.000000 35 Cd 0.000203 0.000000 -0.000003 0.000000 0.000036 0.000000 36 Cd -0.000088 0.000000 -0.000001 0.000000 0.000144 0.000000 37 Cd 0.000007 0.000000 0.000000 0.000000 0.000072 0.000000 38 Te -0.000240 0.000002 0.000000 -0.000004 0.000024 0.000000 39 Te 0.000011 0.000000 0.000000 0.000000 0.000007 0.000000 40 Cd -0.000003 0.000000 0.000002 0.000000 -0.000002 0.000000 41 Te -0.000051 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 Cd 0.000040 -0.000204 0.000017 0.000134 -0.004301 -0.000028 2 C 0.000000 -0.000117 0.000000 -0.000461 0.000035 0.000578 3 Te -0.000006 0.000000 -0.000010 0.000000 0.000001 0.000000 4 C 0.000000 -0.007097 0.000000 -0.002162 -0.000052 -0.006647 5 Cd 0.000007 0.000000 0.000002 0.000000 -0.000790 0.000001 6 C 0.000000 0.001778 0.000000 0.000256 0.000013 -0.000596 7 Cd -0.000041 0.000000 0.000002 0.000000 -0.000007 0.000000 8 C 0.000000 0.126193 0.000000 0.010449 0.001511 -0.001938 9 Cd 0.000002 0.000000 0.000023 0.000000 0.000009 0.000000 10 C 0.000000 0.010449 0.000000 -0.070951 0.000801 0.008086 11 Te -0.000007 0.001511 0.000009 0.000801 0.236696 0.001177 12 C 0.000000 -0.001938 0.000000 0.008086 0.001177 0.121297 13 Te -0.000009 -0.000002 -0.000002 -0.000006 -0.000048 -0.000140 14 S 0.000001 -0.017717 0.000001 -0.039251 -0.067274 -0.009496 15 Te -0.000002 -0.000001 -0.000023 0.000013 -0.000221 0.000005 16 C 0.000000 0.000057 0.000000 -0.000038 0.000000 0.000085 17 Te 0.000009 0.000000 0.000000 0.000000 -0.001875 0.000000 18 O 0.000000 0.000004 0.000000 0.000002 0.000000 0.000024 19 Te 0.000001 0.000000 -0.000005 0.000000 -0.001572 0.000000 20 O 0.000000 0.000016 0.000000 0.000001 0.000000 -0.000001 21 Cd 0.000006 0.000004 0.000028 -0.000010 0.004365 -0.000001 22 H 0.000000 0.000005 0.000000 -0.000040 0.000000 -0.000260 23 Cd -0.000002 0.000071 0.000014 0.000066 0.011217 0.000072 24 H 0.000000 -0.000253 0.000000 -0.000064 0.000000 -0.000022 25 H 0.000000 -0.001886 0.000000 0.000846 -0.000046 0.000021 26 Te -0.000024 0.000000 0.000000 0.000000 0.000000 0.000000 27 Te 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 -0.000041 0.000000 0.000621 -0.000043 -0.001497 29 Te 0.000000 0.000000 0.000023 0.000000 0.000000 0.000000 30 Te -0.000001 0.000000 -0.000010 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 Cd -0.000002 0.000009 -0.000005 0.000051 0.000077 0.000074 33 Cd -0.000001 0.000000 -0.000005 0.000000 -0.000014 -0.000002 34 Cd -0.000006 0.000000 -0.000032 -0.000002 -0.000022 0.000003 35 Cd -0.000002 0.000000 -0.000047 -0.000003 0.000006 0.000001 36 Cd 0.000015 0.000000 -0.000001 0.000002 -0.000177 0.000004 37 Cd -0.000001 0.000000 -0.000003 0.000000 -0.000063 0.000000 38 Te 0.000000 0.000002 0.000000 0.000004 0.000011 0.000035 39 Te 0.000000 0.000000 0.000000 0.000000 0.000036 0.000000 40 Cd 0.000010 0.000000 0.000011 0.000000 0.000000 0.000000 41 Te 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 Cd 0.002016 -0.007452 0.001012 0.000002 -0.000256 0.000000 2 C 0.000016 -0.000341 0.000000 0.000031 0.000000 0.000166 3 Te 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 4 C 0.000001 0.000217 0.000000 0.001834 0.000000 -0.002506 5 Cd 0.000000 -0.000023 -0.000002 0.000000 0.000296 0.000000 6 C 0.000000 -0.000706 0.000000 -0.000041 0.000000 0.000003 7 Cd -0.000009 0.000001 -0.000002 0.000000 0.000009 0.000000 8 C -0.000002 -0.017717 -0.000001 0.000057 0.000000 0.000004 9 Cd -0.000002 0.000001 -0.000023 0.000000 0.000000 0.000000 10 C -0.000006 -0.039251 0.000013 -0.000038 0.000000 0.000002 11 Te -0.000048 -0.067274 -0.000221 0.000000 -0.001875 0.000000 12 C -0.000140 -0.009496 0.000005 0.000085 0.000000 0.000024 13 Te -0.003425 0.000266 -0.000090 0.000000 0.000000 0.000000 14 S 0.000266 0.771839 -0.000096 0.000000 -0.000001 0.000000 15 Te -0.000090 -0.000096 -0.001022 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 -0.016808 0.000000 -0.003295 17 Te 0.000000 -0.000001 0.000000 0.000000 0.041979 0.000000 18 O 0.000000 0.000000 0.000000 -0.003295 0.000000 0.033684 19 Te 0.000000 -0.000001 0.000000 0.000000 0.000590 0.000000 20 O 0.000000 0.000000 0.000000 0.001938 0.000000 0.000511 21 Cd -0.000006 0.000344 0.000019 0.000000 -0.000651 0.000000 22 H 0.000000 -0.000001 0.000000 0.000049 0.000000 -0.000033 23 Cd -0.000022 0.000110 -0.000002 0.000000 -0.006263 0.000000 24 H 0.000000 -0.000002 0.000000 0.000032 0.000000 -0.000001 25 H 0.000000 0.000526 0.000000 0.000000 0.000000 0.000000 26 Te 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 27 Te 0.000003 0.000000 0.000000 0.000000 0.000005 0.000000 28 H 0.000103 0.000346 0.000000 0.000001 0.000000 0.000000 29 Te 0.000000 0.000000 -0.000007 0.000000 0.000000 0.000000 30 Te 0.000000 0.000000 -0.000004 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 -0.000068 0.000000 -0.000060 32 Cd -0.000148 -0.000121 -0.000012 0.000000 0.000065 0.000000 33 Cd -0.000141 0.000040 -0.000027 0.000000 -0.000001 0.000000 34 Cd -0.000019 0.000021 -0.000015 0.000000 0.000000 0.000000 35 Cd -0.000002 -0.000006 -0.000083 0.000000 0.000003 0.000000 36 Cd -0.000003 -0.000010 0.000000 0.000000 -0.000131 0.000000 37 Cd 0.000000 -0.000010 -0.000001 0.000000 0.000009 0.000000 38 Te 0.000004 -0.000014 0.000000 0.000000 0.000163 0.000000 39 Te 0.000000 -0.000020 -0.000010 0.000000 0.000000 0.000000 40 Cd -0.000001 0.000000 -0.000006 0.000000 0.000000 0.000000 41 Te 0.000003 0.000000 0.000004 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 Cd -0.000129 0.000000 0.000771 0.000008 0.001636 -0.000001 2 C 0.000000 -0.000002 0.000000 0.001326 -0.000002 0.000031 3 Te -0.000001 0.000000 0.000009 0.000000 0.000012 0.000000 4 C 0.000000 -0.001673 0.000000 -0.000066 -0.000040 0.000069 5 Cd 0.000355 0.000000 -0.000674 0.000000 -0.001293 0.000000 6 C 0.000000 0.000083 -0.000001 -0.000003 -0.000004 0.001234 7 Cd 0.000001 0.000000 0.000006 0.000000 -0.000002 0.000000 8 C 0.000000 0.000016 0.000004 0.000005 0.000071 -0.000253 9 Cd -0.000005 0.000000 0.000028 0.000000 0.000014 0.000000 10 C 0.000000 0.000001 -0.000010 -0.000040 0.000066 -0.000064 11 Te -0.001572 0.000000 0.004365 0.000000 0.011217 0.000000 12 C 0.000000 -0.000001 -0.000001 -0.000260 0.000072 -0.000022 13 Te 0.000000 0.000000 -0.000006 0.000000 -0.000022 0.000000 14 S -0.000001 0.000000 0.000344 -0.000001 0.000110 -0.000002 15 Te 0.000000 0.000000 0.000019 0.000000 -0.000002 0.000000 16 C 0.000000 0.001938 0.000000 0.000049 0.000000 0.000032 17 Te 0.000590 0.000000 -0.000651 0.000000 -0.006263 0.000000 18 O 0.000000 0.000511 0.000000 -0.000033 0.000000 -0.000001 19 Te 0.031579 0.000000 -0.003712 0.000000 -0.000894 0.000000 20 O 0.000000 0.001103 0.000000 -0.000001 0.000000 -0.000014 21 Cd -0.003712 0.000000 -0.000410 0.000000 0.002505 0.000000 22 H 0.000000 -0.000001 0.000000 0.002433 -0.000001 0.000000 23 Cd -0.000894 0.000000 0.002505 -0.000001 0.007312 0.000000 24 H 0.000000 -0.000014 0.000000 0.000000 0.000000 0.002467 25 H 0.000000 0.000000 -0.000001 0.000000 -0.000001 -0.000017 26 Te 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 27 Te 0.000000 0.000000 0.000000 0.000000 -0.000078 0.000000 28 H 0.000000 0.000000 0.000000 0.000004 0.000000 0.000000 29 Te -0.000002 0.000000 -0.000022 0.000000 0.000000 0.000000 30 Te 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000151 0.000000 0.000000 0.000000 0.000003 32 Cd 0.000006 0.000000 -0.000048 -0.000002 -0.000375 0.000000 33 Cd 0.000000 0.000000 0.000004 0.000000 0.000004 0.000000 34 Cd -0.000001 0.000000 0.000006 0.000000 0.000005 0.000000 35 Cd 0.000028 0.000000 -0.000090 0.000000 -0.000021 0.000000 36 Cd 0.000013 0.000000 -0.000033 0.000000 0.000737 0.000000 37 Cd -0.000328 0.000000 0.000687 0.000000 -0.000025 0.000000 38 Te 0.000000 0.000000 -0.000023 0.000000 0.001075 0.000000 39 Te 0.000018 0.000000 0.001253 0.000000 -0.000013 0.000000 40 Cd 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 41 Te 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 Cd -0.000023 -0.000005 -0.000001 -0.000161 -0.000011 -0.000010 2 C 0.000003 0.000000 0.000000 0.000063 0.000000 0.000000 3 Te 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C -0.000056 0.000000 0.000000 0.000001 0.000000 0.000000 5 Cd 0.000000 0.000002 0.000013 0.000000 0.000002 0.000001 6 C -0.000264 0.000000 0.000000 0.000002 0.000000 0.000000 7 Cd 0.000000 -0.000024 0.000007 0.000000 0.000000 -0.000001 8 C -0.001886 0.000000 0.000000 -0.000041 0.000000 0.000000 9 Cd 0.000000 0.000000 0.000000 0.000000 0.000023 -0.000010 10 C 0.000846 0.000000 0.000000 0.000621 0.000000 0.000000 11 Te -0.000046 0.000000 0.000000 -0.000043 0.000000 0.000000 12 C 0.000021 0.000000 0.000000 -0.001497 0.000000 0.000000 13 Te 0.000000 0.000007 0.000003 0.000103 0.000000 0.000000 14 S 0.000526 0.000000 0.000000 0.000346 0.000000 0.000000 15 Te 0.000000 0.000000 0.000000 0.000000 -0.000007 -0.000004 16 C 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 17 Te 0.000000 0.000000 0.000005 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 Te 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 Cd -0.000001 0.000000 0.000000 0.000000 -0.000022 0.000000 22 H 0.000000 0.000000 0.000000 0.000004 0.000000 0.000000 23 Cd -0.000001 -0.000001 -0.000078 0.000000 0.000000 0.000000 24 H -0.000017 0.000000 0.000000 0.000000 0.000000 0.000000 25 H -0.006141 0.000000 0.000000 0.000000 0.000000 0.000000 26 Te 0.000000 0.000032 -0.000017 0.000000 0.000000 0.000000 27 Te 0.000000 -0.000017 0.000261 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 -0.006217 0.000000 0.000000 29 Te 0.000000 0.000000 0.000000 0.000000 0.000658 0.000002 30 Te 0.000000 0.000000 0.000000 0.000000 0.000002 0.000326 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 Cd 0.000000 0.000004 -0.000044 -0.000019 0.000000 0.000000 33 Cd 0.000000 0.000055 -0.000003 -0.000002 0.000000 -0.000002 34 Cd 0.000000 -0.000005 0.000000 0.000000 -0.000020 -0.000036 35 Cd 0.000000 0.000000 0.000000 0.000000 -0.000048 -0.000008 36 Cd 0.000000 0.000002 0.000137 0.000000 0.000000 0.000000 37 Cd 0.000000 0.000000 0.000000 0.000000 0.000007 0.000000 38 Te 0.000000 0.000000 -0.000049 -0.000001 0.000000 0.000000 39 Te 0.000000 0.000000 0.000000 0.000000 -0.000017 0.000000 40 Cd 0.000000 0.000013 0.000000 0.000000 0.000002 0.000016 41 Te 0.000000 -0.000006 0.000000 0.000000 0.000000 -0.000002 31 32 33 34 35 36 1 Cd 0.000000 0.000071 0.000176 0.000201 0.000203 -0.000088 2 C 0.000001 -0.000004 0.000002 0.000000 0.000000 0.000000 3 Te 0.000000 -0.000003 -0.000001 -0.000002 -0.000003 -0.000001 4 C 0.000004 -0.000012 0.000000 0.000000 0.000000 0.000000 5 Cd 0.000000 0.000044 0.000000 0.000004 0.000036 0.000144 6 C -0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 7 Cd 0.000000 -0.000002 -0.000001 -0.000006 -0.000002 0.000015 8 C 0.000000 0.000009 0.000000 0.000000 0.000000 0.000000 9 Cd 0.000000 -0.000005 -0.000005 -0.000032 -0.000047 -0.000001 10 C 0.000000 0.000051 0.000000 -0.000002 -0.000003 0.000002 11 Te 0.000000 0.000077 -0.000014 -0.000022 0.000006 -0.000177 12 C 0.000000 0.000074 -0.000002 0.000003 0.000001 0.000004 13 Te 0.000000 -0.000148 -0.000141 -0.000019 -0.000002 -0.000003 14 S 0.000000 -0.000121 0.000040 0.000021 -0.000006 -0.000010 15 Te 0.000000 -0.000012 -0.000027 -0.000015 -0.000083 0.000000 16 C -0.000068 0.000000 0.000000 0.000000 0.000000 0.000000 17 Te 0.000000 0.000065 -0.000001 0.000000 0.000003 -0.000131 18 O -0.000060 0.000000 0.000000 0.000000 0.000000 0.000000 19 Te 0.000000 0.000006 0.000000 -0.000001 0.000028 0.000013 20 O 0.000151 0.000000 0.000000 0.000000 0.000000 0.000000 21 Cd 0.000000 -0.000048 0.000004 0.000006 -0.000090 -0.000033 22 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 23 Cd 0.000000 -0.000375 0.000004 0.000005 -0.000021 0.000737 24 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 Te 0.000000 0.000004 0.000055 -0.000005 0.000000 0.000002 27 Te 0.000000 -0.000044 -0.000003 0.000000 0.000000 0.000137 28 H 0.000000 -0.000019 -0.000002 0.000000 0.000000 0.000000 29 Te 0.000000 0.000000 0.000000 -0.000020 -0.000048 0.000000 30 Te 0.000000 0.000000 -0.000002 -0.000036 -0.000008 0.000000 31 H -0.000359 0.000000 0.000000 0.000000 0.000000 0.000000 32 Cd 0.000000 -0.000137 -0.000013 -0.000002 0.000005 0.000183 33 Cd 0.000000 -0.000013 -0.000254 -0.000014 -0.000003 0.000001 34 Cd 0.000000 -0.000002 -0.000014 -0.000073 0.000021 0.000000 35 Cd 0.000000 0.000005 -0.000003 0.000021 -0.000117 0.000001 36 Cd 0.000000 0.000183 0.000001 0.000000 0.000001 -0.001298 37 Cd 0.000000 0.000001 -0.000001 0.000002 0.000118 0.000001 38 Te 0.000000 0.000218 -0.000001 0.000000 0.000000 -0.000107 39 Te 0.000000 0.000000 0.000000 -0.000002 -0.000009 0.000000 40 Cd 0.000000 -0.000004 -0.000006 -0.000036 -0.000005 0.000000 41 Te 0.000000 -0.000003 0.000020 0.000046 -0.000002 0.000000 37 38 39 40 41 1 Cd 0.000007 -0.000240 0.000011 -0.000003 -0.000051 2 C 0.000000 0.000002 0.000000 0.000000 0.000000 3 Te 0.000000 0.000000 0.000000 0.000002 0.000000 4 C 0.000000 -0.000004 0.000000 0.000000 0.000000 5 Cd 0.000072 0.000024 0.000007 -0.000002 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 Cd -0.000001 0.000000 0.000000 0.000010 0.000000 8 C 0.000000 0.000002 0.000000 0.000000 0.000000 9 Cd -0.000003 0.000000 0.000000 0.000011 0.000000 10 C 0.000000 0.000004 0.000000 0.000000 0.000000 11 Te -0.000063 0.000011 0.000036 0.000000 0.000000 12 C 0.000000 0.000035 0.000000 0.000000 0.000000 13 Te 0.000000 0.000004 0.000000 -0.000001 0.000003 14 S -0.000010 -0.000014 -0.000020 0.000000 0.000000 15 Te -0.000001 0.000000 -0.000010 -0.000006 0.000004 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 Te 0.000009 0.000163 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 Te -0.000328 0.000000 0.000018 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 21 Cd 0.000687 -0.000023 0.001253 0.000001 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 23 Cd -0.000025 0.001075 -0.000013 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 26 Te 0.000000 0.000000 0.000000 0.000013 -0.000006 27 Te 0.000000 -0.000049 0.000000 0.000000 0.000000 28 H 0.000000 -0.000001 0.000000 0.000000 0.000000 29 Te 0.000007 0.000000 -0.000017 0.000002 0.000000 30 Te 0.000000 0.000000 0.000000 0.000016 -0.000002 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 32 Cd 0.000001 0.000218 0.000000 -0.000004 -0.000003 33 Cd -0.000001 -0.000001 0.000000 -0.000006 0.000020 34 Cd 0.000002 0.000000 -0.000002 -0.000036 0.000046 35 Cd 0.000118 0.000000 -0.000009 -0.000005 -0.000002 36 Cd 0.000001 -0.000107 0.000000 0.000000 0.000000 37 Cd -0.001081 0.000000 -0.000014 -0.000001 0.000000 38 Te 0.000000 0.002293 0.000000 0.000000 0.000000 39 Te -0.000014 0.000000 -0.001737 0.000000 0.000000 40 Cd -0.000001 0.000000 0.000000 -0.000024 -0.000039 41 Te 0.000000 0.000000 0.000000 -0.000039 0.000355 Mulliken atomic spin densities: 1 1 Cd -0.018588 2 C -0.066807 3 Te -0.000328 4 C 0.127121 5 Cd -0.002892 6 C -0.066676 7 Cd -0.000007 8 C 0.110845 9 Cd -0.000012 10 C -0.091656 11 Te 0.179450 12 C 0.110834 13 Te -0.001646 14 S 0.631168 15 Te -0.000569 16 C -0.016223 17 Te 0.033944 18 O 0.028499 19 Te 0.025945 20 O 0.002113 21 Cd 0.004320 22 H 0.003417 23 Cd 0.015799 24 H 0.003461 25 H -0.007040 26 Te 0.000057 27 Te 0.000233 28 H -0.006841 29 Te 0.000568 30 Te 0.000269 31 H -0.000333 32 Cd -0.000146 33 Cd -0.000190 34 Cd 0.000022 35 Cd -0.000028 36 Cd -0.000611 37 Cd -0.000621 38 Te 0.003394 39 Te -0.000497 40 Cd -0.000073 41 Te 0.000323 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 37570.6772 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1082 Y= -1.7173 Z= -0.5400 Tot= 2.1140 Quadrupole moment (field-independent basis, Debye-Ang): XX= -559.8147 YY= -573.1357 ZZ= -558.8003 XY= 14.8659 XZ= -17.8960 YZ= -10.2674 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1022 YY= -9.2188 ZZ= 5.1166 XY= 14.8659 XZ= -17.8960 YZ= -10.2674 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 397.2389 YYY= 20.2334 ZZZ= -526.7567 XYY= 213.4137 XXY= -115.5178 XXZ= -62.2600 XZZ= 30.1811 YZZ= -52.8001 YYZ= -205.8869 XYZ= 92.9263 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38539.6986 YYYY= -29500.2624 ZZZZ= -26752.5646 XXXY= 1018.1010 XXXZ= 1616.9546 YYYX= 14.2476 YYYZ= 177.9719 ZZZX= 2042.5374 ZZZY= -263.0550 XXYY= -11197.0182 XXZZ= -9337.7975 YYZZ= -10121.5703 XXYZ= -708.3662 YYXZ= 654.9337 ZZXY= 519.6714 N-N= 3.885482750328D+03 E-N=-1.589003248398D+04 KE= 1.472438071430D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cd(111 0.00000 0.00000 0.00000 0.00000 2 C(13) -0.01258 -14.14169 -5.04611 -4.71716 3 Te(125 0.00000 0.00000 0.00000 0.00000 4 C(13) 0.01911 21.48020 7.66467 7.16502 5 Cd(111 0.00000 0.00000 0.00000 0.00000 6 C(13) -0.01269 -14.27047 -5.09206 -4.76012 7 Cd(111 0.00000 0.00000 0.00000 0.00000 8 C(13) 0.01603 18.02323 6.43114 6.01190 9 Cd(111 0.00000 0.00000 0.00000 0.00000 10 C(13) -0.02165 -24.33407 -8.68300 -8.11697 11 Te(125 0.00000 -0.00295 -0.00105 -0.00098 12 C(13) 0.01562 17.56322 6.26699 5.85846 13 Te(125 0.00000 0.00003 0.00001 0.00001 14 S(33) 0.00000 -0.00038 -0.00013 -0.00013 15 Te(125 0.00000 0.00000 0.00000 0.00000 16 C(13) -0.00632 -7.10245 -2.53433 -2.36912 17 Te(125 0.00000 -0.00020 -0.00007 -0.00007 18 O(17) 0.00620 -3.75702 -1.34060 -1.25321 19 Te(125 0.00000 -0.00015 -0.00005 -0.00005 20 O(17) -0.00065 0.39387 0.14054 0.13138 21 Cd(111 0.00000 0.00000 0.00000 0.00000 22 H(1) 0.00085 3.80736 1.35856 1.27000 23 Cd(111 0.00000 0.00001 0.00000 0.00000 24 H(1) 0.00085 3.80553 1.35791 1.26939 25 H(1) -0.00188 -8.42273 -3.00544 -2.80952 26 Te(125 0.00000 0.00000 0.00000 0.00000 27 Te(125 0.00000 0.00000 0.00000 0.00000 28 H(1) -0.00182 -8.12595 -2.89954 -2.71053 29 Te(125 0.00000 0.00000 0.00000 0.00000 30 Te(125 0.00000 0.00000 0.00000 0.00000 31 H(1) -0.00009 -0.42440 -0.15144 -0.14156 32 Cd(111 0.00000 0.00000 0.00000 0.00000 33 Cd(111 0.00000 0.00000 0.00000 0.00000 34 Cd(111 0.00000 0.00000 0.00000 0.00000 35 Cd(111 0.00000 0.00000 0.00000 0.00000 36 Cd(111 0.00000 0.00000 0.00000 0.00000 37 Cd(111 0.00000 0.00000 0.00000 0.00000 38 Te(125 0.00000 -0.00001 0.00000 0.00000 39 Te(125 0.00000 0.00001 0.00000 0.00000 40 Cd(111 0.00000 0.00000 0.00000 0.00000 41 Te(125 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001939 0.000076 0.001863 2 Atom 0.020528 0.015154 -0.035681 3 Atom -0.000034 -0.000141 0.000175 4 Atom -0.040035 -0.043544 0.083578 5 Atom -0.000104 -0.000490 0.000594 6 Atom 0.019618 0.016209 -0.035826 7 Atom -0.000178 0.000030 0.000148 8 Atom -0.036630 -0.037184 0.073814 9 Atom 0.000170 -0.000166 -0.000004 10 Atom 0.008393 0.016240 -0.024633 11 Atom -0.009580 -0.009251 0.018831 12 Atom -0.030867 -0.039129 0.069996 13 Atom -0.000876 0.000841 0.000035 14 Atom -0.062135 -0.029204 0.091339 15 Atom 0.001583 -0.000882 -0.000701 16 Atom 0.004678 0.002660 -0.007338 17 Atom -0.001868 -0.001940 0.003808 18 Atom -0.036137 -0.035306 0.071443 19 Atom -0.000277 -0.001032 0.001310 20 Atom -0.001258 -0.003746 0.005004 21 Atom -0.000193 -0.000691 0.000884 22 Atom 0.002568 -0.001714 -0.000854 23 Atom -0.000332 -0.002626 0.002958 24 Atom 0.001701 -0.000096 -0.001605 25 Atom -0.002810 0.004961 -0.002151 26 Atom -0.000111 0.000100 0.000012 27 Atom -0.000223 0.000072 0.000152 28 Atom -0.002298 0.002984 -0.000686 29 Atom 0.000277 -0.000195 -0.000082 30 Atom 0.000127 -0.000079 -0.000048 31 Atom 0.000901 -0.000484 -0.000416 32 Atom -0.000479 0.000210 0.000270 33 Atom -0.000243 0.000336 -0.000092 34 Atom 0.000285 -0.000049 -0.000236 35 Atom 0.000910 -0.000592 -0.000317 36 Atom -0.000447 0.000113 0.000335 37 Atom 0.000473 -0.000425 -0.000048 38 Atom -0.000132 -0.000398 0.000530 39 Atom 0.000492 -0.000094 -0.000399 40 Atom 0.000000 0.000047 -0.000047 41 Atom -0.000016 0.000191 -0.000175 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.004040 -0.003487 -0.002699 2 Atom -0.010510 -0.026226 -0.025730 3 Atom 0.000134 -0.000260 -0.000139 4 Atom 0.023815 0.059870 0.064224 5 Atom -0.000008 -0.000430 -0.000035 6 Atom -0.012478 -0.026024 -0.025320 7 Atom 0.000141 -0.000144 -0.000258 8 Atom 0.021698 0.050802 0.055087 9 Atom 0.000162 -0.000283 -0.000073 10 Atom -0.008232 -0.020444 -0.016659 11 Atom -0.001319 -0.005641 0.006975 12 Atom 0.019312 0.056275 0.046976 13 Atom 0.000208 -0.000155 -0.001041 14 Atom 0.037954 0.066132 0.095561 15 Atom 0.000963 -0.000911 -0.000132 16 Atom -0.003700 -0.004456 -0.004074 17 Atom -0.000072 -0.000075 0.000057 18 Atom 0.020252 0.050042 0.051465 19 Atom -0.000890 -0.001834 0.001230 20 Atom 0.001959 0.002777 0.003794 21 Atom -0.002558 -0.001128 0.001164 22 Atom 0.000666 -0.002070 -0.000228 23 Atom -0.001350 0.001057 0.000298 24 Atom -0.002445 -0.000460 0.000307 25 Atom -0.001315 -0.000074 -0.003207 26 Atom 0.000122 -0.000080 -0.000170 27 Atom 0.000011 0.000030 -0.000254 28 Atom 0.002467 -0.001639 -0.004093 29 Atom -0.000009 -0.000211 0.000084 30 Atom 0.000164 -0.000161 -0.000061 31 Atom 0.000014 -0.000704 -0.000110 32 Atom -0.000219 0.000160 -0.000606 33 Atom 0.000270 -0.000144 -0.000331 34 Atom 0.000452 -0.000250 -0.000119 35 Atom -0.000132 -0.000386 0.000127 36 Atom -0.000313 0.000098 -0.000288 37 Atom -0.000173 -0.000164 0.000219 38 Atom -0.000473 0.000802 -0.000565 39 Atom -0.000720 -0.000343 0.000251 40 Atom 0.000179 -0.000122 -0.000121 41 Atom 0.000318 -0.000105 -0.000130 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0053 0.606 0.216 0.202 0.8305 -0.5165 0.2088 1 Cd(111 Bbb -0.0016 0.181 0.064 0.060 0.2198 0.6482 0.7290 Bcc 0.0069 -0.786 -0.281 -0.262 -0.5119 -0.5595 0.6519 Baa -0.0568 -7.616 -2.718 -2.541 0.3433 0.3605 0.8673 2 C(13) Bbb 0.0259 3.472 1.239 1.158 -0.0723 0.9308 -0.3583 Bcc 0.0309 4.144 1.479 1.382 0.9364 -0.0603 -0.3456 Baa -0.0002 0.041 0.014 0.014 0.7194 -0.6549 0.2315 3 Te(125 Bbb -0.0002 0.030 0.011 0.010 0.4320 0.6827 0.5893 Bcc 0.0004 -0.071 -0.025 -0.024 -0.5440 -0.3239 0.7740 Baa -0.0705 -9.460 -3.375 -3.155 0.1417 0.8930 -0.4273 4 C(13) Bbb -0.0637 -8.548 -3.050 -2.851 0.9272 -0.2709 -0.2588 Bcc 0.1342 18.008 6.426 6.007 0.3468 0.3595 0.8663 Baa -0.0005 0.056 0.020 0.019 0.1006 0.9923 0.0720 5 Cd(111 Bbb -0.0003 0.035 0.012 0.012 0.8974 -0.1218 0.4240 Bcc 0.0008 -0.091 -0.032 -0.030 -0.4295 -0.0220 0.9028 Baa -0.0570 -7.643 -2.727 -2.549 0.3522 0.3592 0.8642 6 C(13) Bbb 0.0259 3.476 1.240 1.159 0.3166 0.8232 -0.4712 Bcc 0.0311 4.167 1.487 1.390 0.8807 -0.4396 -0.1763 Baa -0.0003 0.028 0.010 0.009 0.9174 -0.3903 0.0782 7 Cd(111 Bbb -0.0002 0.019 0.007 0.006 0.2396 0.6984 0.6745 Bcc 0.0004 -0.048 -0.017 -0.016 -0.3179 -0.6000 0.7342 Baa -0.0600 -8.053 -2.873 -2.686 -0.1790 0.9318 -0.3156 8 C(13) Bbb -0.0564 -7.573 -2.702 -2.526 0.9234 0.0484 -0.3807 Bcc 0.1164 15.626 5.576 5.212 0.3394 0.3596 0.8692 Baa -0.0003 0.029 0.010 0.010 -0.5639 0.6997 -0.4387 9 Cd(111 Bbb -0.0002 0.020 0.007 0.007 0.2664 0.6569 0.7054 Bcc 0.0004 -0.049 -0.017 -0.016 0.7817 0.2809 -0.5568 Baa -0.0405 -5.433 -1.939 -1.812 0.4108 0.3113 0.8569 10 C(13) Bbb 0.0181 2.435 0.869 0.812 0.8928 0.0529 -0.4473 Bcc 0.0223 2.998 1.070 1.000 -0.1845 0.9488 -0.2562 Baa -0.0109 1.848 0.659 0.616 -0.0190 0.9726 -0.2319 11 Te(125 Bbb -0.0107 1.809 0.645 0.603 0.9829 0.0606 0.1737 Bcc 0.0215 -3.656 -1.305 -1.220 -0.1830 0.2246 0.9571 Baa -0.0575 -7.720 -2.755 -2.575 0.5338 0.6895 -0.4895 12 C(13) Bbb -0.0546 -7.332 -2.616 -2.446 0.7534 -0.6507 -0.0949 Bcc 0.1122 15.052 5.371 5.021 0.3840 0.3181 0.8668 Baa -0.0009 0.153 0.055 0.051 0.9935 -0.0609 0.0960 13 Te(125 Bbb -0.0007 0.115 0.041 0.038 -0.0445 0.5690 0.8211 Bcc 0.0016 -0.268 -0.096 -0.090 0.1047 0.8201 -0.5626 Baa -0.0875 -3.589 -1.281 -1.197 0.9279 -0.3346 -0.1643 14 S(33) Bbb -0.0816 -3.347 -1.194 -1.117 0.2024 0.8224 -0.5317 Bcc 0.1692 6.936 2.475 2.314 0.3130 0.4601 0.8308 Baa -0.0013 0.221 0.079 0.074 -0.4069 0.7988 -0.4431 15 Te(125 Bbb -0.0009 0.152 0.054 0.051 0.1073 0.5236 0.8452 Bcc 0.0022 -0.373 -0.133 -0.124 0.9072 0.2963 -0.2988 Baa -0.0107 -1.441 -0.514 -0.481 0.3375 0.3579 0.8706 16 C(13) Bbb 0.0031 0.420 0.150 0.140 0.4339 0.7616 -0.4813 Bcc 0.0076 1.022 0.365 0.341 0.8353 -0.5403 -0.1017 Baa -0.0020 0.337 0.120 0.112 0.5227 0.8525 -0.0015 17 Te(125 Bbb -0.0018 0.310 0.111 0.103 0.8524 -0.5226 0.0167 Bcc 0.0038 -0.647 -0.231 -0.216 -0.0134 0.0100 0.9999 Baa -0.0561 4.058 1.448 1.354 -0.1734 0.9350 -0.3093 18 O(17) Bbb -0.0558 4.039 1.441 1.347 0.9233 0.0451 -0.3813 Bcc 0.1119 -8.097 -2.889 -2.701 0.3426 0.3517 0.8712 Baa -0.0016 0.275 0.098 0.092 0.5204 0.8533 -0.0326 19 Te(125 Bbb -0.0015 0.247 0.088 0.082 0.6778 -0.3896 0.6236 Bcc 0.0031 -0.522 -0.186 -0.174 -0.5194 0.3466 0.7811 Baa -0.0054 0.390 0.139 0.130 -0.2585 0.9277 -0.2695 20 O(17) Bbb -0.0022 0.163 0.058 0.054 0.9010 0.1309 -0.4135 Bcc 0.0076 -0.553 -0.197 -0.184 0.3483 0.3497 0.8697 Baa -0.0030 0.343 0.122 0.114 0.6645 0.7466 -0.0305 21 Cd(111 Bbb -0.0002 0.026 0.009 0.009 0.4400 -0.3579 0.8236 Bcc 0.0032 -0.368 -0.131 -0.123 0.6040 -0.5607 -0.5664 Baa -0.0019 -1.011 -0.361 -0.337 0.3985 -0.6454 0.6516 22 H(1) Bbb -0.0017 -0.928 -0.331 -0.310 0.1870 0.7527 0.6312 Bcc 0.0036 1.939 0.692 0.647 0.8979 0.1297 -0.4206 Baa -0.0033 0.379 0.135 0.126 0.4411 0.8899 -0.1162 23 Cd(111 Bbb 0.0001 -0.007 -0.003 -0.002 0.8502 -0.4558 -0.2636 Bcc 0.0033 -0.372 -0.133 -0.124 0.2875 -0.0175 0.9576 Baa -0.0018 -0.962 -0.343 -0.321 0.5774 0.8126 0.0792 24 H(1) Bbb -0.0017 -0.888 -0.317 -0.296 0.0430 -0.1271 0.9910 Bcc 0.0035 1.850 0.660 0.617 0.8153 -0.5688 -0.1084 Baa -0.0038 -2.001 -0.714 -0.668 0.5607 0.3593 0.7460 25 H(1) Bbb -0.0026 -1.387 -0.495 -0.463 0.8177 -0.0984 -0.5672 Bcc 0.0064 3.389 1.209 1.130 -0.1304 0.9280 -0.3489 Baa -0.0002 0.028 0.010 0.009 0.9161 -0.4000 0.0288 26 Te(125 Bbb -0.0001 0.020 0.007 0.007 0.2053 0.5294 0.8232 Bcc 0.0003 -0.048 -0.017 -0.016 0.3446 0.7482 -0.5670 Baa -0.0002 0.039 0.014 0.013 0.9526 -0.2148 -0.2156 27 Te(125 Bbb -0.0001 0.023 0.008 0.008 0.3032 0.7302 0.6122 Bcc 0.0004 -0.063 -0.022 -0.021 0.0259 -0.6485 0.7607 Baa -0.0034 -1.789 -0.638 -0.597 0.4040 0.3802 0.8320 28 H(1) Bbb -0.0033 -1.743 -0.622 -0.581 0.8587 -0.4711 -0.2017 Bcc 0.0066 3.532 1.260 1.178 0.3153 0.7959 -0.5168 Baa -0.0003 0.044 0.016 0.015 -0.2315 0.7474 -0.6227 29 Te(125 Bbb -0.0001 0.020 0.007 0.007 0.3679 0.6598 0.6552 Bcc 0.0004 -0.064 -0.023 -0.021 0.9006 -0.0774 -0.4277 Baa -0.0002 0.031 0.011 0.010 -0.5825 0.7211 -0.3752 30 Te(125 Bbb -0.0001 0.021 0.007 0.007 0.1616 0.5552 0.8159 Bcc 0.0003 -0.051 -0.018 -0.017 0.7966 0.4146 -0.4399 Baa -0.0008 -0.403 -0.144 -0.134 0.3666 0.3327 0.8688 31 H(1) Bbb -0.0005 -0.241 -0.086 -0.081 -0.1620 0.9424 -0.2926 Bcc 0.0012 0.645 0.230 0.215 0.9162 0.0335 -0.3994 Baa -0.0005 0.062 0.022 0.021 0.9491 0.3117 0.0448 32 Cd(111 Bbb -0.0004 0.040 0.014 0.013 -0.2506 0.6617 0.7066 Bcc 0.0009 -0.102 -0.036 -0.034 0.1906 -0.6819 0.7062 Baa -0.0004 0.040 0.014 0.013 0.9427 -0.3044 0.1367 33 Cd(111 Bbb -0.0003 0.031 0.011 0.010 0.0237 0.4695 0.8826 Bcc 0.0006 -0.071 -0.025 -0.024 0.3328 0.8288 -0.4498 Baa -0.0004 0.044 0.016 0.015 -0.6022 0.6239 -0.4980 34 Cd(111 Bbb -0.0003 0.033 0.012 0.011 -0.0891 0.5674 0.8186 Bcc 0.0007 -0.077 -0.028 -0.026 0.7933 0.5374 -0.2861 Baa -0.0006 0.073 0.026 0.024 -0.0159 0.9245 -0.3809 35 Cd(111 Bbb -0.0004 0.045 0.016 0.015 0.2979 0.3680 0.8808 Bcc 0.0010 -0.118 -0.042 -0.039 0.9545 -0.0995 -0.2813 Baa -0.0006 0.067 0.024 0.022 0.9071 0.4196 0.0343 36 Cd(111 Bbb 0.0000 0.001 0.000 0.000 -0.3368 0.6744 0.6571 Bcc 0.0006 -0.068 -0.024 -0.023 0.2526 -0.6076 0.7530 Baa -0.0005 0.061 0.022 0.020 0.0955 0.9190 -0.3824 37 Cd(111 Bbb 0.0000 0.004 0.002 0.001 0.3844 0.3203 0.8658 Bcc 0.0006 -0.065 -0.023 -0.022 0.9182 -0.2297 -0.3227 Baa -0.0008 0.129 0.046 0.043 0.6798 0.7259 -0.1044 38 Te(125 Bbb -0.0006 0.104 0.037 0.035 -0.5112 0.5711 0.6423 Bcc 0.0014 -0.233 -0.083 -0.078 0.5259 -0.3832 0.7593 Baa -0.0006 0.099 0.035 0.033 0.4864 0.8402 -0.2396 39 Te(125 Bbb -0.0005 0.087 0.031 0.029 0.3586 0.0581 0.9317 Bcc 0.0011 -0.186 -0.066 -0.062 0.7967 -0.5391 -0.2731 Baa -0.0002 0.018 0.007 0.006 0.8025 -0.4966 0.3308 40 Cd(111 Bbb -0.0001 0.015 0.005 0.005 0.0062 0.5613 0.8276 Bcc 0.0003 -0.033 -0.012 -0.011 0.5966 0.6621 -0.4535 Baa -0.0002 0.042 0.015 0.014 0.8181 -0.5160 0.2540 41 Te(125 Bbb -0.0002 0.037 0.013 0.012 -0.0689 0.3505 0.9340 Bcc 0.0005 -0.079 -0.028 -0.026 0.5710 0.7816 -0.2512 --------------------------------------------------------------------------------- 1|1|UNPC-FSTI|FOpt|UB3LYP|LANL2DZ|C7H5Cd13O2S1Te13(2)|FSTI35|25-Oct-20 11|0||# opt b3lyp/lanl2dz direct optcyc=100||MBAQD OPT||0,2|Cd,0.03092 3674,-0.9872325399,1.6946439569|C,0.2945913275,0.8836086986,-3.4791198 758|Te,0.895438887,0.8501410086,7.7436483195|C,1.1823791214,0.52031724 63,-4.5186303988|Cd,3.4548265245,0.5397263986,6.43422845|C,1.987644036 2,-0.6354889839,-4.391750109|Cd,-0.6645740769,2.8053531681,6.295571145 3|C,1.9046850273,-1.4196872471,-3.2351939211|Cd,-0.5135543242,-1.67388 9958,7.6405272083|C,1.0161785133,-1.0581824442,-2.1866403317|Te,3.0571 431808,-0.8846848785,1.6926014391|C,0.2114499086,0.1035486151,-2.32045 53957|Te,-1.4285543123,1.5421370881,1.3491064448|S,0.926652045,-2.1325 094439,-0.7359886033|Te,-1.2672868655,-3.3800677902,2.8125615656|C,1.2 373560502,1.3799518979,-5.7288371032|Te,4.9743097098,2.5585728773,5.02 14497962|O,0.5605011837,2.4060495685,-5.9174671437|Te,5.1218127529,-1. 8192376901,6.3201395956|O,2.1470749043,0.922466756,-6.6742325688|Cd,4. 0706988514,-2.6680435516,3.7035212946|H,-0.3166175874,1.7735050553,-3. 5954241072|Cd,3.9269113029,1.7653340013,2.3891996749|H,2.6640669296,-0 .9044119855,-5.1955348428|H,2.5181531197,-2.309042446,-3.1284816511|Te ,-3.5251111019,2.9476153439,5.951157397|Te,0.2840427219,5.0941455201,4 .8100436112|H,-0.473886379,0.3862509783,-1.527308614|Te,0.6020734818,- 4.3355587088,7.6274762704|Te,-3.3542471308,-2.1497492895,7.4878840531| H,2.1556644616,1.5154066892,-7.4591041951|Cd,0.3308698562,3.623099717, 2.2548303818|Cd,-3.4631639139,1.5081477148,3.3788443406|Cd,-3.31393393 99,-2.3666998721,4.545025734|Cd,0.5982861366,-4.5021654778,4.678186300 8|Cd,3.0361807185,4.5364234055,4.2409814467|Cd,3.3235504257,-4.0169181 922,6.790970238|Te,2.9841008221,4.2373982825,1.2648775582|Te,3.3040040 981,-5.4014908627,4.1441529551|Cd,-4.4761695865,0.2854491709,6.4636181 958|Te,-5.4394705643,-0.55858784,3.7739214777||Version=IA32W-G09RevB.0 1|State=2-A|HF=-1160.8551109|S2=0.760351|S2-1=0.|S2A=0.750079|RMSD=7.4 59e-009|RMSF=4.963e-006|Dipole=0.8203808,0.0675453,-0.1189512|Quadrupo le=-4.4675352,-11.7431911,16.2107263,0.1257775,-12.2324539,5.7322997|P G=C01 [X(C7H5Cd13O2S1Te13)]||@ COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 3 days 16 hours 30 minutes 31.0 seconds. File lengths (MBytes): RWF= 214 Int= 0 D2E= 0 Chk= 18 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 25 03:09:50 2011.