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 3.5132