Entering Link 1 = C:\G09W\l1.exe PID= 3908. 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 27-Oct-2011 ****************************************** %chk=C:\G09W\CdSe16 MSA\cdse16 MSA.chk %MEM=100MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------- # opt b3lyp/lanl2dz geom=connectivity ------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- cdse16 msa OPT -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Cd -5.31759 0.28187 -4.45882 C -4.91083 0.06826 -9.29144 Se -4.69576 -0.10577 -0.24143 C -4.58587 -0.16004 -7.80418 Cd -2.16508 -0.16602 -0.10947 C -3.2109 0.45371 -7.48021 Cd -5.81425 1.98691 0.64968 C -2.13322 -0.21706 -8.35262 Cd -5.88334 -2.29059 0.24044 O -1.80894 0.32835 -9.63434 H -3.23119 1.50416 -7.68249 Se -2.58771 0.19773 -4.209 O -6.27032 0.20118 -9.71497 Se -6.47832 2.51878 -3.38266 O -3.85271 0.14701 -10.2496 Se -6.55542 -2.07987 -3.83048 O -1.45716 -1.38566 -7.88062 Se -0.92774 2.00299 -0.28461 H -4.16384 -0.17692 -11.09771 Se -0.99219 -2.31043 -0.65641 H -1.20231 -1.93192 -8.62864 Cd -1.87468 -2.0687 -3.07431 S -5.83602 0.61099 -6.79969 Cd -1.82731 2.21559 -2.69985 Se -8.32 1.99217 0.81973 H -4.56365 -1.20992 -7.59971 Se -4.54586 4.14578 0.49387 Se -4.69439 -4.4256 -0.30397 H -2.98388 0.2946 -6.44725 Se -8.38354 -2.26104 0.40844 Cd -4.67588 3.90135 -2.07494 Cd -8.39863 1.7737 -1.75798 Cd -8.4554 -1.58036 -2.084 Cd -4.79711 -3.72829 -2.79234 Cd -1.99093 4.10182 0.73456 Cd -2.14669 -4.51427 -0.02789 Se -2.46507 4.64931 -3.0957 Se -2.59369 -4.37044 -3.90171 Cd -1.29182 6.06831 -1.27011 Se -0.56539 6.1804 1.20861 Cd -1.53829 -6.12819 -2.3132 Se -0.83408 -6.70933 0.1047 Cd -9.51984 -0.19615 1.41673 Se -10.27715 0.17395 -2.39382 Se -11.94668 -0.3118 2.23849 Cd -11.82832 0.04747 -0.3201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 2.7426 estimate D2E/DX2 ! ! R2 R(1,14) 2.7403 estimate D2E/DX2 ! ! R3 R(1,16) 2.7395 estimate D2E/DX2 ! ! R4 R(1,23) 2.4201 estimate D2E/DX2 ! ! R5 R(2,4) 1.5394 estimate D2E/DX2 ! ! R6 R(2,13) 1.4301 estimate D2E/DX2 ! ! R7 R(2,15) 1.4296 estimate D2E/DX2 ! ! R8 R(3,5) 2.5348 estimate D2E/DX2 ! ! R9 R(3,7) 2.5346 estimate D2E/DX2 ! ! R10 R(3,9) 2.533 estimate D2E/DX2 ! ! R11 R(4,6) 1.5402 estimate D2E/DX2 ! ! R12 R(4,23) 1.7794 estimate D2E/DX2 ! ! R13 R(4,26) 1.0698 estimate D2E/DX2 ! ! R14 R(5,18) 2.5033 estimate D2E/DX2 ! ! R15 R(5,20) 2.5047 estimate D2E/DX2 ! ! R16 R(6,8) 1.5403 estimate D2E/DX2 ! ! R17 R(6,11) 1.0699 estimate D2E/DX2 ! ! R18 R(6,29) 1.0695 estimate D2E/DX2 ! ! R19 R(7,25) 2.5115 estimate D2E/DX2 ! ! R20 R(7,27) 2.5088 estimate D2E/DX2 ! ! R21 R(8,10) 1.4302 estimate D2E/DX2 ! ! R22 R(8,17) 1.4302 estimate D2E/DX2 ! ! R23 R(9,28) 2.5037 estimate D2E/DX2 ! ! R24 R(9,30) 2.506 estimate D2E/DX2 ! ! R25 R(12,22) 2.633 estimate D2E/DX2 ! ! R26 R(12,24) 2.632 estimate D2E/DX2 ! ! R27 R(14,31) 2.6211 estimate D2E/DX2 ! ! R28 R(14,32) 2.6234 estimate D2E/DX2 ! ! R29 R(15,19) 0.9597 estimate D2E/DX2 ! ! R30 R(16,33) 2.6286 estimate D2E/DX2 ! ! R31 R(16,34) 2.6243 estimate D2E/DX2 ! ! R32 R(17,21) 0.9607 estimate D2E/DX2 ! ! R33 R(18,24) 2.5861 estimate D2E/DX2 ! ! R34 R(18,35) 2.564 estimate D2E/DX2 ! ! R35 R(20,22) 2.5852 estimate D2E/DX2 ! ! R36 R(20,36) 2.5661 estimate D2E/DX2 ! ! R37 R(22,38) 2.5494 estimate D2E/DX2 ! ! R38 R(24,37) 2.5468 estimate D2E/DX2 ! ! R39 R(25,32) 2.5881 estimate D2E/DX2 ! ! R40 R(25,43) 2.5661 estimate D2E/DX2 ! ! R41 R(27,31) 2.5837 estimate D2E/DX2 ! ! R42 R(27,35) 2.5666 estimate D2E/DX2 ! ! R43 R(28,34) 2.5863 estimate D2E/DX2 ! ! R44 R(28,36) 2.5642 estimate D2E/DX2 ! ! R45 R(30,33) 2.5847 estimate D2E/DX2 ! ! R46 R(30,43) 2.5635 estimate D2E/DX2 ! ! R47 R(31,37) 2.5474 estimate D2E/DX2 ! ! R48 R(32,44) 2.548 estimate D2E/DX2 ! ! R49 R(33,44) 2.548 estimate D2E/DX2 ! ! R50 R(34,38) 2.5491 estimate D2E/DX2 ! ! R51 R(35,39) 2.8939 estimate D2E/DX2 ! ! R52 R(35,40) 2.5646 estimate D2E/DX2 ! ! R53 R(36,41) 2.8631 estimate D2E/DX2 ! ! R54 R(36,42) 2.561 estimate D2E/DX2 ! ! R55 R(37,39) 2.5928 estimate D2E/DX2 ! ! R56 R(38,41) 2.5936 estimate D2E/DX2 ! ! R57 R(39,40) 2.5854 estimate D2E/DX2 ! ! R58 R(41,42) 2.5845 estimate D2E/DX2 ! ! R59 R(43,45) 2.5648 estimate D2E/DX2 ! ! R60 R(43,46) 2.8991 estimate D2E/DX2 ! ! R61 R(44,46) 2.5928 estimate D2E/DX2 ! ! R62 R(45,46) 2.5864 estimate D2E/DX2 ! ! A1 A(12,1,14) 114.2608 estimate D2E/DX2 ! ! A2 A(12,1,16) 113.7291 estimate D2E/DX2 ! ! A3 A(12,1,23) 107.7887 estimate D2E/DX2 ! ! A4 A(14,1,16) 114.9782 estimate D2E/DX2 ! ! A5 A(14,1,23) 100.2598 estimate D2E/DX2 ! ! A6 A(16,1,23) 104.0227 estimate D2E/DX2 ! ! A7 A(4,2,13) 120.0383 estimate D2E/DX2 ! ! A8 A(4,2,15) 119.963 estimate D2E/DX2 ! ! A9 A(13,2,15) 119.9987 estimate D2E/DX2 ! ! A10 A(5,3,7) 116.2238 estimate D2E/DX2 ! ! A11 A(5,3,9) 115.9554 estimate D2E/DX2 ! ! A12 A(7,3,9) 116.0002 estimate D2E/DX2 ! ! A13 A(2,4,6) 109.4253 estimate D2E/DX2 ! ! A14 A(2,4,23) 109.4401 estimate D2E/DX2 ! ! A15 A(2,4,26) 109.5468 estimate D2E/DX2 ! ! A16 A(6,4,23) 109.6205 estimate D2E/DX2 ! ! A17 A(6,4,26) 109.4094 estimate D2E/DX2 ! ! A18 A(23,4,26) 109.3854 estimate D2E/DX2 ! ! A19 A(3,5,18) 117.9852 estimate D2E/DX2 ! ! A20 A(3,5,20) 118.4569 estimate D2E/DX2 ! ! A21 A(18,5,20) 119.6766 estimate D2E/DX2 ! ! A22 A(4,6,8) 109.3865 estimate D2E/DX2 ! ! A23 A(4,6,11) 109.544 estimate D2E/DX2 ! ! A24 A(4,6,29) 109.4726 estimate D2E/DX2 ! ! A25 A(8,6,11) 109.497 estimate D2E/DX2 ! ! A26 A(8,6,29) 109.4957 estimate D2E/DX2 ! ! A27 A(11,6,29) 109.4315 estimate D2E/DX2 ! ! A28 A(3,7,25) 117.7621 estimate D2E/DX2 ! ! A29 A(3,7,27) 117.7457 estimate D2E/DX2 ! ! A30 A(25,7,27) 120.4526 estimate D2E/DX2 ! ! A31 A(6,8,10) 120.0108 estimate D2E/DX2 ! ! A32 A(6,8,17) 119.9765 estimate D2E/DX2 ! ! A33 A(10,8,17) 120.0127 estimate D2E/DX2 ! ! A34 A(3,9,28) 118.1337 estimate D2E/DX2 ! ! A35 A(3,9,30) 118.0566 estimate D2E/DX2 ! ! A36 A(28,9,30) 119.8953 estimate D2E/DX2 ! ! A37 A(1,12,22) 109.5855 estimate D2E/DX2 ! ! A38 A(1,12,24) 108.4377 estimate D2E/DX2 ! ! A39 A(22,12,24) 109.5476 estimate D2E/DX2 ! ! A40 A(1,14,31) 109.5865 estimate D2E/DX2 ! ! A41 A(1,14,32) 108.7491 estimate D2E/DX2 ! ! A42 A(31,14,32) 110.1321 estimate D2E/DX2 ! ! A43 A(2,15,19) 109.4958 estimate D2E/DX2 ! ! A44 A(1,16,33) 108.3706 estimate D2E/DX2 ! ! A45 A(1,16,34) 109.2397 estimate D2E/DX2 ! ! A46 A(33,16,34) 109.9273 estimate D2E/DX2 ! ! A47 A(8,17,21) 109.4536 estimate D2E/DX2 ! ! A48 A(5,18,24) 87.9734 estimate D2E/DX2 ! ! A49 A(5,18,35) 118.457 estimate D2E/DX2 ! ! A50 A(24,18,35) 99.1892 estimate D2E/DX2 ! ! A51 A(5,20,22) 87.9557 estimate D2E/DX2 ! ! A52 A(5,20,36) 118.1083 estimate D2E/DX2 ! ! A53 A(22,20,36) 98.9635 estimate D2E/DX2 ! ! A54 A(12,22,20) 125.1687 estimate D2E/DX2 ! ! A55 A(12,22,38) 124.1192 estimate D2E/DX2 ! ! A56 A(20,22,38) 108.3843 estimate D2E/DX2 ! ! A57 A(1,23,4) 109.6696 estimate D2E/DX2 ! ! A58 A(12,24,18) 124.9578 estimate D2E/DX2 ! ! A59 A(12,24,37) 124.83 estimate D2E/DX2 ! ! A60 A(18,24,37) 108.1087 estimate D2E/DX2 ! ! A61 A(7,25,32) 87.8623 estimate D2E/DX2 ! ! A62 A(7,25,43) 118.716 estimate D2E/DX2 ! ! A63 A(32,25,43) 98.3677 estimate D2E/DX2 ! ! A64 A(7,27,31) 87.4148 estimate D2E/DX2 ! ! A65 A(7,27,35) 118.8633 estimate D2E/DX2 ! ! A66 A(31,27,35) 98.147 estimate D2E/DX2 ! ! A67 A(9,28,34) 87.7325 estimate D2E/DX2 ! ! A68 A(9,28,36) 118.5494 estimate D2E/DX2 ! ! A69 A(34,28,36) 98.7649 estimate D2E/DX2 ! ! A70 A(9,30,33) 88.0628 estimate D2E/DX2 ! ! A71 A(9,30,43) 118.5611 estimate D2E/DX2 ! ! A72 A(33,30,43) 98.9071 estimate D2E/DX2 ! ! A73 A(14,31,27) 125.4889 estimate D2E/DX2 ! ! A74 A(14,31,37) 123.4877 estimate D2E/DX2 ! ! A75 A(27,31,37) 109.0836 estimate D2E/DX2 ! ! A76 A(14,32,25) 124.7914 estimate D2E/DX2 ! ! A77 A(14,32,44) 124.2934 estimate D2E/DX2 ! ! A78 A(25,32,44) 108.901 estimate D2E/DX2 ! ! A79 A(16,33,30) 124.7886 estimate D2E/DX2 ! ! A80 A(16,33,44) 124.5296 estimate D2E/DX2 ! ! A81 A(30,33,44) 108.569 estimate D2E/DX2 ! ! A82 A(16,34,28) 125.2113 estimate D2E/DX2 ! ! A83 A(16,34,38) 124.4182 estimate D2E/DX2 ! ! A84 A(28,34,38) 108.4497 estimate D2E/DX2 ! ! A85 A(18,35,27) 112.9243 estimate D2E/DX2 ! ! A86 A(18,35,39) 100.4119 estimate D2E/DX2 ! ! A87 A(18,35,40) 120.4257 estimate D2E/DX2 ! ! A88 A(27,35,39) 99.4322 estimate D2E/DX2 ! ! A89 A(27,35,40) 123.8324 estimate D2E/DX2 ! ! A90 A(20,36,28) 113.0136 estimate D2E/DX2 ! ! A91 A(20,36,41) 101.1287 estimate D2E/DX2 ! ! A92 A(20,36,42) 121.2115 estimate D2E/DX2 ! ! A93 A(28,36,41) 98.3188 estimate D2E/DX2 ! ! A94 A(28,36,42) 122.9876 estimate D2E/DX2 ! ! A95 A(24,37,31) 82.7886 estimate D2E/DX2 ! ! A96 A(24,37,39) 107.4712 estimate D2E/DX2 ! ! A97 A(31,37,39) 105.7398 estimate D2E/DX2 ! ! A98 A(22,38,34) 82.8252 estimate D2E/DX2 ! ! A99 A(22,38,41) 107.3578 estimate D2E/DX2 ! ! A100 A(34,38,41) 104.8276 estimate D2E/DX2 ! ! A101 A(35,39,37) 90.3743 estimate D2E/DX2 ! ! A102 A(37,39,40) 145.6797 estimate D2E/DX2 ! ! A103 A(36,41,38) 91.1672 estimate D2E/DX2 ! ! A104 A(38,41,42) 146.7448 estimate D2E/DX2 ! ! A105 A(25,43,30) 112.8392 estimate D2E/DX2 ! ! A106 A(25,43,45) 123.7397 estimate D2E/DX2 ! ! A107 A(25,43,46) 99.2809 estimate D2E/DX2 ! ! A108 A(30,43,45) 120.6049 estimate D2E/DX2 ! ! A109 A(30,43,46) 100.6613 estimate D2E/DX2 ! ! A110 A(32,44,33) 82.8085 estimate D2E/DX2 ! ! A111 A(32,44,46) 105.7899 estimate D2E/DX2 ! ! A112 A(33,44,46) 107.2717 estimate D2E/DX2 ! ! A113 A(43,46,44) 90.3941 estimate D2E/DX2 ! ! A114 A(44,46,45) 145.6255 estimate D2E/DX2 ! ! D1 D(14,1,12,22) 126.4563 estimate D2E/DX2 ! ! D2 D(14,1,12,24) 6.9202 estimate D2E/DX2 ! ! D3 D(16,1,12,22) -8.2979 estimate D2E/DX2 ! ! D4 D(16,1,12,24) -127.834 estimate D2E/DX2 ! ! D5 D(23,1,12,22) -123.0699 estimate D2E/DX2 ! ! D6 D(23,1,12,24) 117.394 estimate D2E/DX2 ! ! D7 D(12,1,14,31) -7.5556 estimate D2E/DX2 ! ! D8 D(12,1,14,32) -127.9916 estimate D2E/DX2 ! ! D9 D(16,1,14,31) 126.6225 estimate D2E/DX2 ! ! D10 D(16,1,14,32) 6.1866 estimate D2E/DX2 ! ! D11 D(23,1,14,31) -122.5245 estimate D2E/DX2 ! ! D12 D(23,1,14,32) 117.0396 estimate D2E/DX2 ! ! D13 D(12,1,16,33) 128.2562 estimate D2E/DX2 ! ! D14 D(12,1,16,34) 8.5021 estimate D2E/DX2 ! ! D15 D(14,1,16,33) -6.1645 estimate D2E/DX2 ! ! D16 D(14,1,16,34) -125.9185 estimate D2E/DX2 ! ! D17 D(23,1,16,33) -114.759 estimate D2E/DX2 ! ! D18 D(23,1,16,34) 125.4869 estimate D2E/DX2 ! ! D19 D(12,1,23,4) 31.5599 estimate D2E/DX2 ! ! D20 D(14,1,23,4) 151.3357 estimate D2E/DX2 ! ! D21 D(16,1,23,4) -89.4864 estimate D2E/DX2 ! ! D22 D(13,2,4,6) -150.0523 estimate D2E/DX2 ! ! D23 D(13,2,4,23) -29.9168 estimate D2E/DX2 ! ! D24 D(13,2,4,26) 90.0053 estimate D2E/DX2 ! ! D25 D(15,2,4,6) 29.9651 estimate D2E/DX2 ! ! D26 D(15,2,4,23) 150.1006 estimate D2E/DX2 ! ! D27 D(15,2,4,26) -89.9773 estimate D2E/DX2 ! ! D28 D(4,2,15,19) 149.7547 estimate D2E/DX2 ! ! D29 D(13,2,15,19) -30.2279 estimate D2E/DX2 ! ! D30 D(7,3,5,18) -30.8606 estimate D2E/DX2 ! ! D31 D(7,3,5,20) 171.3635 estimate D2E/DX2 ! ! D32 D(9,3,5,18) -172.4208 estimate D2E/DX2 ! ! D33 D(9,3,5,20) 29.8034 estimate D2E/DX2 ! ! D34 D(5,3,7,25) -172.36 estimate D2E/DX2 ! ! D35 D(5,3,7,27) 30.1123 estimate D2E/DX2 ! ! D36 D(9,3,7,25) -30.8171 estimate D2E/DX2 ! ! D37 D(9,3,7,27) 171.6552 estimate D2E/DX2 ! ! D38 D(5,3,9,28) -29.5985 estimate D2E/DX2 ! ! D39 D(5,3,9,30) 172.6658 estimate D2E/DX2 ! ! D40 D(7,3,9,28) -171.2455 estimate D2E/DX2 ! ! D41 D(7,3,9,30) 31.0188 estimate D2E/DX2 ! ! D42 D(2,4,6,8) -59.9605 estimate D2E/DX2 ! ! D43 D(2,4,6,11) 60.0637 estimate D2E/DX2 ! ! D44 D(2,4,6,29) -179.9394 estimate D2E/DX2 ! ! D45 D(23,4,6,8) -179.9856 estimate D2E/DX2 ! ! D46 D(23,4,6,11) -59.9614 estimate D2E/DX2 ! ! D47 D(23,4,6,29) 60.0354 estimate D2E/DX2 ! ! D48 D(26,4,6,8) 60.0661 estimate D2E/DX2 ! ! D49 D(26,4,6,11) -179.9097 estimate D2E/DX2 ! ! D50 D(26,4,6,29) -59.9128 estimate D2E/DX2 ! ! D51 D(2,4,23,1) -179.2642 estimate D2E/DX2 ! ! D52 D(6,4,23,1) -59.2482 estimate D2E/DX2 ! ! D53 D(26,4,23,1) 60.7148 estimate D2E/DX2 ! ! D54 D(3,5,18,24) -64.4043 estimate D2E/DX2 ! ! D55 D(3,5,18,35) 34.9522 estimate D2E/DX2 ! ! D56 D(20,5,18,24) 93.0925 estimate D2E/DX2 ! ! D57 D(20,5,18,35) -167.5509 estimate D2E/DX2 ! ! D58 D(3,5,20,22) 64.7557 estimate D2E/DX2 ! ! D59 D(3,5,20,36) -34.3169 estimate D2E/DX2 ! ! D60 D(18,5,20,22) -92.636 estimate D2E/DX2 ! ! D61 D(18,5,20,36) 168.2914 estimate D2E/DX2 ! ! D62 D(4,6,8,10) 89.9897 estimate D2E/DX2 ! ! D63 D(4,6,8,17) -89.9967 estimate D2E/DX2 ! ! D64 D(11,6,8,10) -30.0633 estimate D2E/DX2 ! ! D65 D(11,6,8,17) 149.9503 estimate D2E/DX2 ! ! D66 D(29,6,8,10) -150.0455 estimate D2E/DX2 ! ! D67 D(29,6,8,17) 29.9681 estimate D2E/DX2 ! ! D68 D(3,7,25,32) -63.8971 estimate D2E/DX2 ! ! D69 D(3,7,25,43) 34.4748 estimate D2E/DX2 ! ! D70 D(27,7,25,32) 92.9975 estimate D2E/DX2 ! ! D71 D(27,7,25,43) -168.6305 estimate D2E/DX2 ! ! D72 D(3,7,27,31) 64.225 estimate D2E/DX2 ! ! D73 D(3,7,27,35) -33.6547 estimate D2E/DX2 ! ! D74 D(25,7,27,31) -92.6733 estimate D2E/DX2 ! ! D75 D(25,7,27,35) 169.447 estimate D2E/DX2 ! ! D76 D(6,8,17,21) 150.0722 estimate D2E/DX2 ! ! D77 D(10,8,17,21) -29.9142 estimate D2E/DX2 ! ! D78 D(3,9,28,34) -64.5739 estimate D2E/DX2 ! ! D79 D(3,9,28,36) 34.1727 estimate D2E/DX2 ! ! D80 D(30,9,28,34) 92.7405 estimate D2E/DX2 ! ! D81 D(30,9,28,36) -168.5129 estimate D2E/DX2 ! ! D82 D(3,9,30,33) 64.3585 estimate D2E/DX2 ! ! D83 D(3,9,30,43) -34.7309 estimate D2E/DX2 ! ! D84 D(28,9,30,33) -92.9731 estimate D2E/DX2 ! ! D85 D(28,9,30,43) 167.9375 estimate D2E/DX2 ! ! D86 D(1,12,22,20) -107.7471 estimate D2E/DX2 ! ! D87 D(1,12,22,38) 52.8883 estimate D2E/DX2 ! ! D88 D(24,12,22,20) 11.1054 estimate D2E/DX2 ! ! D89 D(24,12,22,38) 171.7408 estimate D2E/DX2 ! ! D90 D(1,12,24,18) 108.9601 estimate D2E/DX2 ! ! D91 D(1,12,24,37) -52.5639 estimate D2E/DX2 ! ! D92 D(22,12,24,18) -10.5998 estimate D2E/DX2 ! ! D93 D(22,12,24,37) -172.1237 estimate D2E/DX2 ! ! D94 D(1,14,31,27) -109.1582 estimate D2E/DX2 ! ! D95 D(1,14,31,37) 53.2377 estimate D2E/DX2 ! ! D96 D(32,14,31,27) 10.4327 estimate D2E/DX2 ! ! D97 D(32,14,31,37) 172.8286 estimate D2E/DX2 ! ! D98 D(1,14,32,25) 109.8273 estimate D2E/DX2 ! ! D99 D(1,14,32,44) -52.2151 estimate D2E/DX2 ! ! D100 D(31,14,32,25) -10.271 estimate D2E/DX2 ! ! D101 D(31,14,32,44) -172.3133 estimate D2E/DX2 ! ! D102 D(1,16,33,30) -109.1621 estimate D2E/DX2 ! ! D103 D(1,16,33,44) 52.4002 estimate D2E/DX2 ! ! D104 D(34,16,33,30) 10.1602 estimate D2E/DX2 ! ! D105 D(34,16,33,44) 171.7226 estimate D2E/DX2 ! ! D106 D(1,16,34,28) 108.5321 estimate D2E/DX2 ! ! D107 D(1,16,34,38) -53.8487 estimate D2E/DX2 ! ! D108 D(33,16,34,28) -10.2575 estimate D2E/DX2 ! ! D109 D(33,16,34,38) -172.6384 estimate D2E/DX2 ! ! D110 D(5,18,24,12) -24.2628 estimate D2E/DX2 ! ! D111 D(5,18,24,37) 139.8532 estimate D2E/DX2 ! ! D112 D(35,18,24,12) -142.7702 estimate D2E/DX2 ! ! D113 D(35,18,24,37) 21.3458 estimate D2E/DX2 ! ! D114 D(5,18,35,27) -35.8611 estimate D2E/DX2 ! ! D115 D(5,18,35,39) -140.8495 estimate D2E/DX2 ! ! D116 D(5,18,35,40) 162.4377 estimate D2E/DX2 ! ! D117 D(24,18,35,27) 56.8288 estimate D2E/DX2 ! ! D118 D(24,18,35,39) -48.1596 estimate D2E/DX2 ! ! D119 D(24,18,35,40) -104.8724 estimate D2E/DX2 ! ! D120 D(5,20,22,12) 23.5084 estimate D2E/DX2 ! ! D121 D(5,20,22,38) -139.6775 estimate D2E/DX2 ! ! D122 D(36,20,22,12) 141.649 estimate D2E/DX2 ! ! D123 D(36,20,22,38) -21.5368 estimate D2E/DX2 ! ! D124 D(5,20,36,28) 36.1491 estimate D2E/DX2 ! ! D125 D(5,20,36,41) 140.2576 estimate D2E/DX2 ! ! D126 D(5,20,36,42) -162.2279 estimate D2E/DX2 ! ! D127 D(22,20,36,28) -56.3331 estimate D2E/DX2 ! ! D128 D(22,20,36,41) 47.7754 estimate D2E/DX2 ! ! D129 D(22,20,36,42) 105.2899 estimate D2E/DX2 ! ! D130 D(12,22,38,34) -76.388 estimate D2E/DX2 ! ! D131 D(12,22,38,41) -179.7375 estimate D2E/DX2 ! ! D132 D(20,22,38,34) 87.0155 estimate D2E/DX2 ! ! D133 D(20,22,38,41) -16.334 estimate D2E/DX2 ! ! D134 D(12,24,37,31) 77.6351 estimate D2E/DX2 ! ! D135 D(12,24,37,39) -178.0748 estimate D2E/DX2 ! ! D136 D(18,24,37,31) -86.5062 estimate D2E/DX2 ! ! D137 D(18,24,37,39) 17.7838 estimate D2E/DX2 ! ! D138 D(7,25,32,14) -23.8891 estimate D2E/DX2 ! ! D139 D(7,25,32,44) 140.4922 estimate D2E/DX2 ! ! D140 D(43,25,32,14) -142.6062 estimate D2E/DX2 ! ! D141 D(43,25,32,44) 21.7751 estimate D2E/DX2 ! ! D142 D(7,25,43,30) -35.6168 estimate D2E/DX2 ! ! D143 D(7,25,43,45) 163.3646 estimate D2E/DX2 ! ! D144 D(7,25,43,46) -141.4137 estimate D2E/DX2 ! ! D145 D(32,25,43,30) 56.5376 estimate D2E/DX2 ! ! D146 D(32,25,43,45) -104.4809 estimate D2E/DX2 ! ! D147 D(32,25,43,46) -49.2593 estimate D2E/DX2 ! ! D148 D(7,27,31,14) 23.7695 estimate D2E/DX2 ! ! D149 D(7,27,31,37) -140.7504 estimate D2E/DX2 ! ! D150 D(35,27,31,14) 142.5645 estimate D2E/DX2 ! ! D151 D(35,27,31,37) -21.9555 estimate D2E/DX2 ! ! D152 D(7,27,35,18) 35.3239 estimate D2E/DX2 ! ! D153 D(7,27,35,39) 140.9386 estimate D2E/DX2 ! ! D154 D(7,27,35,40) -163.6976 estimate D2E/DX2 ! ! D155 D(31,27,35,18) -56.2164 estimate D2E/DX2 ! ! D156 D(31,27,35,39) 49.3983 estimate D2E/DX2 ! ! D157 D(31,27,35,40) 104.7621 estimate D2E/DX2 ! ! D158 D(9,28,34,16) -24.1374 estimate D2E/DX2 ! ! D159 D(9,28,34,38) 140.601 estimate D2E/DX2 ! ! D160 D(36,28,34,16) -142.6816 estimate D2E/DX2 ! ! D161 D(36,28,34,38) 22.0568 estimate D2E/DX2 ! ! D162 D(9,28,36,20) -36.2143 estimate D2E/DX2 ! ! D163 D(9,28,36,41) -142.1192 estimate D2E/DX2 ! ! D164 D(9,28,36,42) 162.5369 estimate D2E/DX2 ! ! D165 D(34,28,36,20) 55.9812 estimate D2E/DX2 ! ! D166 D(34,28,36,41) -49.9236 estimate D2E/DX2 ! ! D167 D(34,28,36,42) -105.2675 estimate D2E/DX2 ! ! D168 D(9,30,33,16) 24.2063 estimate D2E/DX2 ! ! D169 D(9,30,33,44) -139.8397 estimate D2E/DX2 ! ! D170 D(43,30,33,16) 142.8204 estimate D2E/DX2 ! ! D171 D(43,30,33,44) -21.2257 estimate D2E/DX2 ! ! D172 D(9,30,43,25) 35.6675 estimate D2E/DX2 ! ! D173 D(9,30,43,45) -162.6484 estimate D2E/DX2 ! ! D174 D(9,30,43,46) 140.5806 estimate D2E/DX2 ! ! D175 D(33,30,43,25) -56.9893 estimate D2E/DX2 ! ! D176 D(33,30,43,45) 104.6949 estimate D2E/DX2 ! ! D177 D(33,30,43,46) 47.9239 estimate D2E/DX2 ! ! D178 D(14,31,37,24) -77.0774 estimate D2E/DX2 ! ! D179 D(14,31,37,39) 176.7372 estimate D2E/DX2 ! ! D180 D(27,31,37,24) 87.8185 estimate D2E/DX2 ! ! D181 D(27,31,37,39) -18.367 estimate D2E/DX2 ! ! D182 D(14,32,44,33) 77.1731 estimate D2E/DX2 ! ! D183 D(14,32,44,46) -176.8463 estimate D2E/DX2 ! ! D184 D(25,32,44,33) -87.3037 estimate D2E/DX2 ! ! D185 D(25,32,44,46) 18.6769 estimate D2E/DX2 ! ! D186 D(16,33,44,32) -77.5061 estimate D2E/DX2 ! ! D187 D(16,33,44,46) 178.1354 estimate D2E/DX2 ! ! D188 D(30,33,44,32) 86.591 estimate D2E/DX2 ! ! D189 D(30,33,44,46) -17.7675 estimate D2E/DX2 ! ! D190 D(16,34,38,22) 77.3548 estimate D2E/DX2 ! ! D191 D(16,34,38,41) -176.5206 estimate D2E/DX2 ! ! D192 D(28,34,38,22) -87.5332 estimate D2E/DX2 ! ! D193 D(28,34,38,41) 18.5913 estimate D2E/DX2 ! ! D194 D(18,35,39,37) 56.6002 estimate D2E/DX2 ! ! D195 D(27,35,39,37) -58.9936 estimate D2E/DX2 ! ! D196 D(20,36,41,38) -55.6929 estimate D2E/DX2 ! ! D197 D(28,36,41,38) 59.8662 estimate D2E/DX2 ! ! D198 D(24,37,39,35) -42.922 estimate D2E/DX2 ! ! D199 D(24,37,39,40) -37.6355 estimate D2E/DX2 ! ! D200 D(31,37,39,35) 44.3255 estimate D2E/DX2 ! ! D201 D(31,37,39,40) 49.612 estimate D2E/DX2 ! ! D202 D(22,38,41,36) 41.5525 estimate D2E/DX2 ! ! D203 D(22,38,41,42) 35.3429 estimate D2E/DX2 ! ! D204 D(34,38,41,36) -45.4314 estimate D2E/DX2 ! ! D205 D(34,38,41,42) -51.641 estimate D2E/DX2 ! ! D206 D(25,43,46,44) 58.9837 estimate D2E/DX2 ! ! D207 D(30,43,46,44) -56.5452 estimate D2E/DX2 ! ! D208 D(32,44,46,43) -44.5562 estimate D2E/DX2 ! ! D209 D(32,44,46,45) -49.8235 estimate D2E/DX2 ! ! D210 D(33,44,46,43) 42.6745 estimate D2E/DX2 ! ! D211 D(33,44,46,45) 37.4072 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 276 maximum allowed number of steps= 276. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.317592 0.281870 -4.458820 2 6 0 -4.910834 0.068255 -9.291444 3 34 0 -4.695763 -0.105771 -0.241428 4 6 0 -4.585871 -0.160040 -7.804180 5 48 0 -2.165078 -0.166023 -0.109465 6 6 0 -3.210896 0.453714 -7.480215 7 48 0 -5.814246 1.986906 0.649678 8 6 0 -2.133216 -0.217063 -8.352619 9 48 0 -5.883342 -2.290590 0.240444 10 8 0 -1.808940 0.328349 -9.634340 11 1 0 -3.231195 1.504162 -7.682485 12 34 0 -2.587707 0.197732 -4.209004 13 8 0 -6.270323 0.201182 -9.714967 14 34 0 -6.478325 2.518781 -3.382659 15 8 0 -3.852707 0.147007 -10.249596 16 34 0 -6.555419 -2.079869 -3.830477 17 8 0 -1.457165 -1.385663 -7.880618 18 34 0 -0.927737 2.002990 -0.284609 19 1 0 -4.163835 -0.176924 -11.097714 20 34 0 -0.992194 -2.310433 -0.656405 21 1 0 -1.202313 -1.931921 -8.628640 22 48 0 -1.874680 -2.068701 -3.074309 23 16 0 -5.836022 0.610990 -6.799691 24 48 0 -1.827312 2.215590 -2.699853 25 34 0 -8.320001 1.992172 0.819727 26 1 0 -4.563652 -1.209920 -7.599707 27 34 0 -4.545857 4.145781 0.493867 28 34 0 -4.694388 -4.425604 -0.303971 29 1 0 -2.983878 0.294595 -6.447245 30 34 0 -8.383542 -2.261043 0.408442 31 48 0 -4.675884 3.901353 -2.074942 32 48 0 -8.398628 1.773702 -1.757982 33 48 0 -8.455399 -1.580356 -2.084003 34 48 0 -4.797106 -3.728294 -2.792336 35 48 0 -1.990929 4.101825 0.734558 36 48 0 -2.146687 -4.514269 -0.027888 37 34 0 -2.465069 4.649308 -3.095697 38 34 0 -2.593692 -4.370444 -3.901711 39 48 0 -1.291822 6.068312 -1.270112 40 34 0 -0.565394 6.180403 1.208609 41 48 0 -1.538290 -6.128193 -2.313196 42 34 0 -0.834078 -6.709334 0.104697 43 48 0 -9.519845 -0.196148 1.416735 44 34 0 -10.277152 0.173949 -2.393825 45 34 0 -11.946675 -0.311797 2.238490 46 48 0 -11.828319 0.047469 -0.320095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.854415 0.000000 3 Se 4.280575 9.054243 0.000000 4 C 3.452844 1.539375 7.563744 0.000000 5 Cd 5.390347 9.586595 2.534840 8.066530 0.000000 6 C 3.687347 2.513746 7.410660 1.540197 7.470325 7 Cd 5.408379 10.164806 2.534634 8.808291 4.304396 8 C 5.054786 2.945838 8.507083 2.513873 8.243374 9 Cd 5.387086 9.867462 2.532978 8.422508 4.296709 10 O 6.252904 3.131609 9.836107 3.361452 9.544343 11 H 4.029773 2.733453 7.752817 2.149308 7.827947 12 Se 2.742582 5.589712 4.503073 4.128674 4.137287 13 O 5.342405 1.430123 9.608402 2.572735 10.452442 14 Se 2.740291 6.586035 4.464653 5.505208 6.043680 15 O 5.974710 1.429647 10.046793 2.571355 10.284373 16 Se 2.739496 6.094363 4.498516 4.832719 6.064967 17 O 5.421464 4.004016 8.395467 3.361071 7.898068 18 Se 6.297390 10.036501 4.318190 8.637395 2.503259 19 H 6.754003 1.969957 10.869542 3.320507 11.168561 20 Se 6.315652 9.776389 4.330031 8.284285 2.504655 21 H 6.262890 4.265342 9.267380 3.907398 8.753379 22 Cd 4.392687 7.241380 4.453854 5.776264 3.534800 23 S 2.420076 2.712816 6.695128 1.779428 7.670638 24 Cd 4.360653 7.587374 4.434025 6.269564 3.535007 25 Se 6.308934 10.842493 4.320013 9.640929 6.588193 26 H 3.557954 2.148544 7.441832 1.069837 7.933889 27 Se 6.328862 10.607155 4.317270 9.348758 4.962234 28 Se 6.309633 10.050686 4.320286 8.629018 4.957749 29 H 3.065978 3.442943 6.450039 2.148103 6.407032 30 Se 6.289411 10.562818 4.320561 9.288901 6.582297 31 Cd 4.381246 8.174701 4.406723 7.023331 5.168248 32 Cd 4.360375 8.475040 4.420810 7.404930 6.733297 33 Cd 4.353558 8.199333 4.438957 7.050600 6.742942 34 Cd 4.373727 7.527624 4.431713 6.155943 5.178334 35 Cd 7.254647 11.194473 5.096326 9.889755 4.353989 36 Cd 7.258839 10.698295 5.096886 9.240111 4.349051 37 Se 5.391615 8.084250 5.977761 7.056731 5.674063 38 Se 5.419781 7.356658 6.000317 6.076639 5.678204 39 Cd 7.736769 10.650807 7.124907 9.609223 6.401297 40 Se 9.460224 12.903191 7.660192 11.730125 6.676334 41 Cd 7.744400 9.923002 7.108546 8.663574 6.387234 42 Se 9.476525 12.281821 7.657641 10.932499 6.680745 43 Cd 7.239446 11.660960 5.101905 10.458043 7.511510 44 Se 5.373368 8.739890 5.988568 7.859654 8.434430 45 Se 9.441988 13.512471 7.666039 12.452296 10.060506 46 Cd 7.718390 11.328598 7.134635 10.416700 9.667894 6 7 8 9 10 6 C 0.000000 7 Cd 8.673135 0.000000 8 C 1.540268 9.972403 0.000000 9 Cd 8.618685 4.297583 9.602275 0.000000 10 O 2.573219 11.160391 1.430188 10.998679 0.000000 11 H 1.069937 8.736713 2.148779 9.176428 2.686091 12 Se 3.339867 6.100695 4.189054 6.070464 5.482501 13 O 3.797102 10.527235 4.375680 10.269804 4.463924 14 Se 5.632988 4.121120 7.146001 6.050696 8.104608 15 O 2.859276 11.226176 2.586062 10.959301 2.142057 16 Se 5.561067 6.095882 6.593611 4.131402 7.874859 17 O 2.572782 10.155015 1.430195 9.293093 2.477322 18 Se 7.706479 4.975051 8.454265 6.577882 9.539309 19 H 3.793692 12.058492 3.414758 11.660965 2.818209 20 Se 7.689442 6.589777 8.057037 4.972731 9.393272 21 H 3.323333 11.077649 1.970661 10.035004 2.547204 22 Cd 5.249767 6.770244 5.599640 5.206360 6.984567 23 S 2.716457 7.575402 4.099760 7.614781 4.932800 24 Cd 5.279240 5.212226 6.161587 6.738129 7.186733 25 Se 9.867058 2.511524 11.282241 4.961343 12.427781 26 H 2.147535 8.935102 2.731238 8.023552 3.754257 27 Se 8.888164 2.508750 10.154583 6.578750 11.164411 28 Se 8.803805 6.579044 9.436746 2.503654 10.861937 29 H 1.069524 7.825677 2.148458 7.734032 3.396939 30 Se 9.816164 4.970367 10.954480 2.506013 12.279569 31 Cd 6.576426 3.519166 7.926900 6.720053 8.839131 32 Cd 7.835744 3.538547 9.311701 5.180621 10.370634 33 Cd 7.794957 5.212874 9.006893 3.538779 10.238465 34 Cd 6.479310 6.748744 7.095196 3.527699 8.496970 35 Cd 9.070805 4.370108 10.062297 7.500532 11.035682 36 Cd 9.019455 7.495023 9.368421 4.356529 10.763315 37 Se 6.114185 5.686230 7.171257 8.424761 7.864798 38 Se 6.038140 8.455945 6.105179 5.683752 7.453693 39 Cd 8.589058 6.387158 9.506618 9.655831 10.157504 40 Se 10.737286 6.741533 11.610458 10.048663 12.383961 41 Cd 8.533300 9.639360 8.471720 6.334647 9.765211 42 Se 10.699973 10.036119 10.740743 6.711095 12.055214 43 Cd 10.926155 4.368702 12.247572 4.358268 13.485526 44 Se 8.711004 5.698004 10.098704 5.684970 11.142689 45 Se 13.090190 6.739068 14.438994 6.683698 15.625222 46 Cd 11.211259 6.393039 12.593111 6.412759 13.682910 11 12 13 14 15 11 H 0.000000 12 Se 3.766419 0.000000 13 O 3.881371 6.623994 0.000000 14 Se 5.482866 4.605108 6.746307 0.000000 15 O 2.969546 6.171835 2.476617 7.724895 0.000000 16 Se 6.223641 4.590586 6.317570 4.621046 7.312231 17 O 3.396694 4.155240 5.389750 7.790274 3.701318 18 Se 7.764234 4.627670 10.987329 6.377537 10.549933 19 H 3.919140 7.076643 2.547988 8.493866 0.959707 20 Se 8.302413 4.632225 10.780742 7.800731 10.307805 21 H 4.101004 5.097835 5.604905 8.669796 3.738185 22 Cd 5.986716 2.632994 8.280844 6.506429 7.765738 23 S 2.891748 4.175403 2.975802 3.965895 4.006328 24 Cd 5.225289 2.632012 8.544590 4.710634 8.085783 25 Se 9.920772 7.833731 10.880652 4.618347 12.078545 26 H 3.024655 4.169258 3.062394 5.945812 3.060818 27 Se 8.692481 6.445031 11.079438 4.626987 11.484452 28 Se 9.578389 6.408012 10.604601 7.802899 10.978737 29 H 1.746435 2.275095 4.635456 5.152655 3.903142 30 Se 10.304686 7.807566 10.630694 6.391324 11.828818 31 Cd 6.267232 4.757258 8.637331 2.621149 9.033144 32 Cd 7.866051 6.500614 8.385470 2.623410 9.768267 33 Cd 8.255275 6.488993 8.135112 4.732679 9.531289 34 Cd 7.331045 4.722507 8.095305 6.496224 8.456983 35 Cd 8.895657 6.327470 11.946581 6.292394 11.821946 36 Cd 9.797476 6.314997 11.536002 8.915233 11.363156 37 Se 5.614047 4.590318 8.836318 4.552770 8.565893 38 Se 7.015102 4.578504 8.259015 7.925983 7.892283 39 Cd 8.106242 6.691794 11.424722 6.630372 11.056722 40 Se 10.393522 8.320615 13.697512 8.333665 13.360343 41 Cd 9.484094 6.686755 10.827712 10.015880 10.378878 42 Se 11.569265 8.330114 13.180812 11.365619 12.780177 43 Cd 11.190799 8.936364 11.603105 6.297290 12.974494 44 Se 8.909821 7.900822 8.345929 4.572430 10.148269 45 Se 13.329781 11.376294 13.242706 8.337406 14.888758 46 Cd 11.412155 10.026719 10.916894 6.641470 12.736376 16 17 18 19 20 16 Se 0.000000 17 O 6.548111 0.000000 18 Se 7.804725 8.334423 0.000000 19 H 7.883756 4.374566 11.495547 0.000000 20 Se 6.409162 7.297989 4.329897 11.118997 0.000000 21 H 7.190271 0.960668 9.229397 4.236385 7.983980 22 Cd 4.741438 4.872522 5.025713 8.555354 2.585241 23 S 4.071177 4.932486 8.274976 4.678677 8.350888 24 Cd 6.487240 6.320314 2.586085 9.039223 5.035671 25 Se 6.428037 11.584658 7.474306 12.806408 8.624856 26 H 4.350982 3.124109 8.778003 3.669194 7.885168 27 Se 7.842002 10.500900 4.276491 12.377256 7.458843 28 Se 4.626246 8.782166 7.450830 11.611962 4.278364 29 H 5.024088 2.684898 6.717471 4.820943 6.654833 30 Se 4.619880 10.837412 8.616922 12.431456 7.467822 31 Cd 6.510727 8.486375 4.567021 9.914886 7.359898 32 Cd 4.747911 9.780193 7.618243 10.438822 8.529296 33 Cd 2.628613 9.089221 8.529002 10.081375 7.633509 34 Cd 2.624253 6.521789 7.355837 9.054974 4.588016 35 Cd 8.937977 10.228327 2.564017 12.768393 6.636964 36 Cd 6.310540 8.481096 6.635241 12.059125 2.566083 37 Se 7.909026 7.767382 4.155551 9.497926 7.520472 38 Se 4.576799 5.102187 7.515284 8.475460 4.164187 39 Cd 10.032635 9.964330 4.198883 11.993048 8.406532 40 Se 11.380021 11.859792 4.451042 14.311184 8.703720 41 Cd 6.622889 7.313984 8.402623 10.930638 4.197436 42 Se 8.345735 9.617430 8.721521 13.388565 4.467058 43 Cd 6.314226 12.363759 9.030787 13.612444 9.027122 44 Se 4.582025 10.503783 9.757343 10.642060 9.767355 45 Se 8.308073 14.614355 11.538686 15.441668 11.505460 46 Cd 6.682202 12.914187 11.074657 13.226932 11.094792 21 22 23 24 25 21 H 0.000000 22 Cd 5.596551 0.000000 23 S 5.593095 6.062297 0.000000 24 Cd 7.262437 4.300885 5.954257 0.000000 25 Se 12.463211 8.555487 8.132240 7.388665 0.000000 26 H 3.588675 5.333602 2.361073 6.574972 9.759632 27 Se 11.460274 7.647669 8.207025 4.616922 4.357566 28 Se 9.365530 4.602230 8.298493 7.620094 7.456247 29 H 3.590241 4.265230 2.891202 4.367015 9.174141 30 Se 11.547607 7.384567 8.166738 8.525603 4.273528 31 Cd 9.436299 6.669859 5.873300 3.368482 5.030275 32 Cd 10.617181 7.684964 5.773879 6.653163 2.588145 33 Cd 9.775639 6.672709 5.822443 7.662898 4.605750 34 Cd 7.086038 3.372585 5.997301 6.645148 7.627682 35 Cd 11.166802 7.252335 9.150714 3.921712 6.671959 36 Cd 9.029579 3.916053 9.259416 7.247924 9.008998 37 Se 8.690258 6.743935 6.433576 2.546843 7.528024 38 Se 5.497835 2.549430 6.612540 6.738520 9.775760 39 Cd 10.870127 8.354988 9.000464 4.144198 8.389138 40 Se 12.766634 9.386444 11.087414 5.708612 8.821929 41 Cd 7.589889 4.143903 9.166010 8.357736 11.033909 42 Se 9.961448 5.720525 11.237311 9.407778 11.500719 43 Cd 13.156892 9.062255 9.040557 9.051952 2.566084 44 Se 11.209831 8.723191 6.271068 8.698376 4.178910 45 Se 15.367519 11.522049 10.948987 11.540209 4.524812 46 Cd 13.633118 10.542238 8.843661 10.506386 4.170055 26 27 28 29 30 26 H 0.000000 27 Se 9.705143 0.000000 28 Se 7.974051 8.609718 0.000000 29 H 2.467270 8.090145 7.933848 0.000000 30 Se 8.934589 7.468770 4.336209 9.093300 0.000000 31 Cd 7.527333 2.583686 8.513219 5.915118 7.608485 32 Cd 7.598342 5.053853 7.366610 7.314128 4.579606 33 Cd 6.760615 7.397200 5.040749 7.245058 2.584720 34 Cd 5.432083 8.536001 2.586263 5.729729 5.025966 35 Cd 10.212419 2.566617 9.005791 8.188970 9.025406 36 Cd 8.607723 9.001373 2.564150 8.064379 6.645734 37 Se 7.682494 4.179496 9.752827 5.519562 9.749886 38 Se 5.248317 9.780498 4.166497 5.328657 7.519930 39 Cd 10.185348 4.170910 11.073986 7.937353 11.067439 40 Se 12.173306 4.527100 11.481458 9.955095 11.533505 41 Cd 7.828757 11.067050 4.110565 7.773821 8.319834 42 Se 10.174042 11.478775 4.503824 9.828765 8.767780 43 Cd 10.338656 6.666677 6.643355 10.237279 2.563520 44 Se 7.852413 7.547314 7.529318 8.344856 4.167451 45 Se 12.333117 8.813956 8.716833 12.495657 4.454723 46 Cd 10.360944 8.396008 8.420309 10.762304 4.210283 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.299556 0.000000 33 Cd 6.658374 3.370344 0.000000 34 Cd 7.664259 6.656787 4.300986 0.000000 35 Cd 3.891331 7.258892 9.056535 9.034620 0.000000 36 Cd 9.022747 9.034300 7.255019 3.909559 8.651165 37 Se 2.547368 6.727980 8.701510 8.701416 3.898127 38 Se 8.723258 8.720286 6.741532 2.549137 9.676655 39 Cd 4.098212 8.317955 10.511011 10.515592 2.893877 40 Se 5.733403 9.464631 11.546551 11.493356 2.564637 41 Cd 10.511568 10.479143 8.281409 4.075411 10.683957 42 Se 11.493345 11.517547 9.443588 5.743257 10.891106 43 Cd 7.241911 3.900803 3.912063 7.245454 8.696120 44 Se 6.735683 2.548010 2.548011 6.739229 9.688987 45 Se 9.445672 5.736700 5.699315 9.386054 10.993578 46 Cd 8.311993 4.100022 4.139780 8.355018 10.692256 36 37 38 39 40 36 Cd 0.000000 37 Se 9.668711 0.000000 38 Se 3.902179 9.056607 0.000000 39 Cd 10.689478 2.592844 10.843791 0.000000 40 Se 10.881426 4.947734 11.897468 2.585406 0.000000 41 Cd 2.863132 10.845541 2.593634 12.243509 12.839438 42 Se 2.561021 11.913077 4.961648 12.859544 12.939712 43 Cd 8.665828 9.675244 9.678957 10.684707 10.994813 44 Se 9.678921 9.030509 9.053219 10.804739 11.973857 45 Se 10.901239 11.956879 11.901805 12.905114 13.143168 46 Cd 10.706486 10.795895 10.845472 12.172545 12.915235 41 42 43 44 45 41 Cd 0.000000 42 Se 2.584540 0.000000 43 Cd 10.621053 10.935520 0.000000 44 Se 10.774563 11.949638 3.902672 0.000000 45 Se 12.762554 12.998899 2.564793 4.947888 0.000000 46 Cd 12.165358 12.911552 2.899135 2.592773 2.586395 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.255918 -0.021180 2.941003 2 6 0 -2.048095 -0.486214 7.428451 3 34 0 0.282416 0.034344 -1.305223 4 6 0 -1.974696 -0.533262 5.891547 5 48 0 -2.072249 0.526436 -2.104479 6 6 0 -3.062360 0.381902 5.298530 7 48 0 1.976259 1.897276 -1.596339 8 6 0 -4.448209 -0.103140 5.763917 9 48 0 1.130155 -2.313989 -1.732596 10 8 0 -5.015205 0.406382 6.974016 11 1 0 -2.905336 1.386564 5.631340 12 34 0 -2.769025 0.498645 1.973618 13 8 0 -0.864425 -0.677694 8.207881 14 34 0 1.556938 1.986405 2.502424 15 8 0 -3.300529 -0.251312 8.076619 16 34 0 0.647725 -2.542203 2.364191 17 8 0 -5.167673 -1.063428 4.985666 18 34 0 -2.882802 2.891847 -1.985545 19 1 0 -3.308428 -0.693825 8.928181 20 34 0 -3.729337 -1.350764 -2.163409 21 1 0 -5.721002 -1.594336 5.564326 22 48 0 -3.539507 -1.476134 0.411804 23 16 0 -0.370513 0.021955 5.357979 24 48 0 -2.681556 2.734629 0.587900 25 34 0 4.382853 1.378441 -1.099481 26 1 0 -2.132798 -1.536803 5.556198 27 34 0 1.140092 4.260827 -1.505350 28 34 0 -0.539589 -4.178419 -1.796967 29 1 0 -3.012725 0.348963 4.230666 30 34 0 3.535455 -2.808127 -1.232139 31 48 0 0.488866 3.812053 0.954312 32 48 0 3.685572 0.965319 1.358490 33 48 0 3.023110 -2.337726 1.257239 34 48 0 -1.018653 -3.698136 0.698746 35 48 0 -1.203533 4.781721 -2.412881 36 48 0 -2.874694 -3.700110 -2.742150 37 34 0 -1.741367 4.941072 1.444675 38 34 0 -3.525439 -3.931320 1.098433 39 48 0 -2.063933 6.704465 -0.428621 40 34 0 -2.023936 7.145490 -2.975820 41 48 0 -4.394838 -5.304968 -0.922501 42 34 0 -4.480042 -5.548408 -3.494139 43 48 0 5.274115 -0.967733 -1.634185 44 34 0 4.975293 -1.040378 2.256352 45 34 0 7.768705 -1.541102 -1.796761 46 48 0 6.998914 -1.347862 0.664848 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0100071 0.0097806 0.0072566 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5475.3015063215 Hartrees. Warning! Se atom 3 may be hypervalent but has no d functions. Warning! Se atom 12 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 16 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 20 may be hypervalent but has no d functions. Warning! Se atom 25 may be hypervalent but has no d functions. Warning! Se atom 27 may be hypervalent but has no d functions. Warning! Se atom 28 may be hypervalent but has no d functions. Warning! Se atom 30 may be hypervalent but has no d functions. Warning! Se atom 37 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 42 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20189 LenP2D= 50369. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 9 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 16 forward-backward iterations EnCoef did 13 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 23 forward-backward iterations EnCoef did 6 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations Restarting incremental Fock formation. Matrix for removal 3 Erem= -1379.53314026895 Crem= 0.000D+00 SCF Done: E(UB3LYP) = -1384.06066369 A.U. after 37 cycles Convg = 0.5345D-08 -V/T = 2.1925 = 0.0000 = 0.0000 = 0.5000 = 0.7536 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7536, after 0.7500 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.21751 -19.21443 -19.16838 -19.15630 -10.37763 Alpha occ. eigenvalues -- -10.36526 -10.28485 -10.23745 -1.10885 -1.10095 Alpha occ. eigenvalues -- -0.97574 -0.96392 -0.88367 -0.77378 -0.73268 Alpha occ. eigenvalues -- -0.73179 -0.73118 -0.71766 -0.71685 -0.71444 Alpha occ. eigenvalues -- -0.71385 -0.71349 -0.71314 -0.71267 -0.71234 Alpha occ. eigenvalues -- -0.71194 -0.71125 -0.70718 -0.70450 -0.70356 Alpha occ. eigenvalues -- -0.70314 -0.70275 -0.70141 -0.70084 -0.69924 Alpha occ. eigenvalues -- -0.69692 -0.69666 -0.69626 -0.69583 -0.69453 Alpha occ. eigenvalues -- -0.69427 -0.69344 -0.69293 -0.68267 -0.68265 Alpha occ. eigenvalues -- -0.68177 -0.68157 -0.68138 -0.68126 -0.68043 Alpha occ. eigenvalues -- -0.68034 -0.68029 -0.67959 -0.67879 -0.67840 Alpha occ. eigenvalues -- -0.67820 -0.67783 -0.67687 -0.67662 -0.67652 Alpha occ. eigenvalues -- -0.67622 -0.67606 -0.67600 -0.67588 -0.67561 Alpha occ. eigenvalues -- -0.67547 -0.67512 -0.67504 -0.67492 -0.67476 Alpha occ. eigenvalues -- -0.67265 -0.67224 -0.67136 -0.67110 -0.67070 Alpha occ. eigenvalues -- -0.67055 -0.66989 -0.66938 -0.66914 -0.66877 Alpha occ. eigenvalues -- -0.66868 -0.66846 -0.66796 -0.66711 -0.66684 Alpha occ. eigenvalues -- -0.66606 -0.66577 -0.66559 -0.66531 -0.66484 Alpha occ. eigenvalues -- -0.66419 -0.66419 -0.66403 -0.66360 -0.66323 Alpha occ. eigenvalues -- -0.64787 -0.64592 -0.64546 -0.64533 -0.63793 Alpha occ. eigenvalues -- -0.63146 -0.62854 -0.62754 -0.62731 -0.62521 Alpha occ. eigenvalues -- -0.62200 -0.61960 -0.61849 -0.61818 -0.61625 Alpha occ. eigenvalues -- -0.61429 -0.61267 -0.61139 -0.54392 -0.52515 Alpha occ. eigenvalues -- -0.50411 -0.48437 -0.45570 -0.45098 -0.44242 Alpha occ. eigenvalues -- -0.41567 -0.40810 -0.39094 -0.38222 -0.38209 Alpha occ. eigenvalues -- -0.37957 -0.37210 -0.36742 -0.36694 -0.36076 Alpha occ. eigenvalues -- -0.35441 -0.35084 -0.34962 -0.34895 -0.34793 Alpha occ. eigenvalues -- -0.34766 -0.33537 -0.32958 -0.32823 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-0.006126 0.006821 -0.023262 -0.003096 -0.003510 2 C -0.006126 5.104097 0.000000 0.007521 -0.000002 -0.027427 3 Se 0.006821 0.000000 5.955716 0.000000 0.253578 -0.000002 4 C -0.023262 0.007521 0.000000 6.087131 -0.000023 0.104876 5 Cd -0.003096 -0.000002 0.253578 -0.000023 10.967466 -0.000143 6 C -0.003510 -0.027427 -0.000002 0.104876 -0.000143 5.754206 7 Cd -0.003149 -0.000001 0.257457 -0.000005 -0.033844 -0.000001 8 C -0.006729 -0.017676 0.000000 -0.031728 0.000022 0.122322 9 Cd -0.003445 -0.000001 0.256421 -0.000011 -0.033931 -0.000004 10 O -0.000306 -0.003985 0.000000 -0.005618 0.000000 -0.058322 11 H 0.006948 -0.005264 0.000000 -0.040276 0.000004 0.388157 12 Se 0.188315 -0.000216 -0.004950 0.001642 -0.016692 -0.078767 13 O 0.001119 0.546071 0.000000 -0.073085 0.000000 0.001614 14 Se 0.199033 -0.000039 -0.006527 0.000514 -0.000248 -0.000173 15 O 0.000209 0.277605 0.000000 -0.063148 0.000000 0.006035 16 Se 0.203828 -0.000069 -0.005941 -0.000977 -0.000297 0.000115 17 O 0.000319 -0.000378 0.000000 0.004747 0.000042 -0.065239 18 Se -0.001671 0.000000 -0.017003 0.000000 0.279299 -0.000002 19 H -0.000034 -0.028454 0.000000 0.004396 0.000000 0.000189 20 Se -0.001651 0.000000 -0.016559 0.000000 0.281380 -0.000002 21 H -0.000053 0.000014 0.000000 0.000213 -0.000001 0.005392 22 Cd -0.017473 -0.000076 -0.006022 0.000058 -0.052094 -0.001050 23 S 0.237521 -0.102707 -0.000004 0.278469 -0.000094 -0.090834 24 Cd -0.018781 -0.000032 -0.005884 -0.000407 -0.049737 0.001004 25 Se -0.002969 0.000000 -0.016922 0.000000 -0.001128 0.000000 26 H 0.008870 -0.048506 0.000000 0.317460 0.000007 -0.020107 27 Se -0.001638 0.000000 -0.017080 0.000000 -0.005406 0.000000 28 Se -0.001712 0.000000 -0.016949 0.000000 -0.005549 0.000000 29 H -0.003002 -0.000122 0.000002 -0.010645 0.000073 0.271218 30 Se -0.002860 0.000000 -0.016878 0.000000 -0.001106 0.000000 31 Cd -0.018819 -0.000067 -0.006772 0.000102 0.003397 -0.000183 32 Cd -0.020337 -0.000049 -0.006784 0.000000 0.000147 -0.000007 33 Cd -0.017727 -0.000022 -0.006561 0.000030 0.000110 0.000007 34 Cd -0.016896 -0.000013 -0.006306 -0.000212 0.003085 0.000072 35 Cd -0.000960 0.000000 -0.004885 0.000000 -0.033025 -0.000005 36 Cd -0.000998 0.000000 -0.004991 0.000000 -0.032251 -0.000008 37 Se 0.000748 0.000000 -0.000029 0.000001 -0.002402 -0.000003 38 Se 0.000612 0.000000 -0.000025 0.000006 -0.002427 -0.000001 39 Cd -0.000551 0.000000 0.000078 -0.000001 -0.006168 0.000002 40 Se -0.000005 0.000000 0.000000 0.000000 -0.002834 0.000000 41 Cd -0.000562 0.000000 0.000092 -0.000006 -0.006290 0.000012 42 Se -0.000005 0.000000 0.000000 0.000000 -0.002809 0.000000 43 Cd -0.001305 0.000000 -0.004869 0.000000 -0.000230 0.000000 44 Se 0.000059 0.000000 -0.000023 0.000000 -0.000014 0.000000 45 Se -0.000009 0.000000 0.000000 0.000000 -0.000001 0.000000 46 Cd -0.000709 0.000000 0.000070 0.000000 -0.000012 0.000000 7 8 9 10 11 12 1 Cd -0.003149 -0.006729 -0.003445 -0.000306 0.006948 0.188315 2 C -0.000001 -0.017676 -0.000001 -0.003985 -0.005264 -0.000216 3 Se 0.257457 0.000000 0.256421 0.000000 0.000000 -0.004950 4 C -0.000005 -0.031728 -0.000011 -0.005618 -0.040276 0.001642 5 Cd -0.033844 0.000022 -0.033931 0.000000 0.000004 -0.016692 6 C -0.000001 0.122322 -0.000004 -0.058322 0.388157 -0.078767 7 Cd 10.958645 0.000000 -0.033999 0.000000 0.000001 -0.000018 8 C 0.000000 4.975110 -0.000001 0.541903 -0.047978 0.001967 9 Cd -0.033999 -0.000001 10.961160 0.000000 0.000000 -0.000019 10 O 0.000000 0.541903 0.000000 7.969951 -0.004975 -0.000048 11 H 0.000001 -0.047978 0.000000 -0.004975 0.458835 -0.000174 12 Se -0.000018 0.001967 -0.000019 -0.000048 -0.000174 6.014007 13 O 0.000000 -0.000787 0.000000 -0.000087 0.000258 0.000001 14 Se -0.017677 -0.000001 -0.000178 0.000000 0.000015 -0.007658 15 O 0.000000 -0.014310 0.000000 -0.088362 -0.000565 0.000001 16 Se -0.000191 -0.000006 -0.017582 0.000000 0.000002 -0.007767 17 O 0.000000 0.270923 0.000001 -0.063383 0.000930 -0.000203 18 Se -0.005387 0.000000 -0.001156 0.000000 0.000000 -0.009864 19 H 0.000000 0.001535 0.000000 0.005649 -0.000049 0.000000 20 Se -0.001129 0.000000 -0.005464 0.000000 0.000000 -0.010105 21 H 0.000000 -0.031489 0.000000 -0.001327 -0.000073 0.000027 22 Cd -0.000048 0.001388 0.003750 0.000081 0.000014 0.267320 23 S -0.000039 0.007127 -0.000082 -0.000145 0.000118 -0.010051 24 Cd 0.003900 0.000148 0.000191 0.000007 0.000255 0.276957 25 Se 0.278565 0.000000 -0.005389 0.000000 0.000000 0.000000 26 H 0.000001 -0.006824 0.000004 -0.000249 0.004388 0.000456 27 Se 0.280600 0.000000 -0.001208 0.000000 0.000000 -0.000007 28 Se -0.001174 0.000000 0.281191 0.000000 0.000000 -0.000008 29 H -0.000003 0.004244 0.000001 0.002869 -0.028687 0.024878 30 Se -0.005501 0.000000 0.278829 0.000000 0.000000 0.000000 31 Cd -0.050951 0.000013 0.000140 0.000000 0.000004 -0.006315 32 Cd -0.050839 -0.000003 0.004030 0.000000 0.000014 -0.000564 33 Cd 0.003920 -0.000009 -0.051668 0.000000 0.000005 -0.000373 34 Cd 0.000003 -0.000035 -0.050330 -0.000002 0.000019 -0.005896 35 Cd -0.032343 0.000000 -0.000217 0.000000 0.000000 -0.000906 36 Cd -0.000212 0.000002 -0.033151 0.000000 0.000000 -0.001047 37 Se -0.002092 -0.000001 -0.000017 0.000000 0.000000 -0.006374 38 Se -0.000017 -0.000003 -0.002270 0.000000 0.000000 -0.006378 39 Cd -0.006348 0.000000 -0.000013 0.000000 0.000001 -0.000112 40 Se -0.002656 0.000000 -0.000002 0.000000 0.000000 0.000000 41 Cd -0.000014 -0.000010 -0.006815 0.000000 0.000000 -0.000108 42 Se -0.000001 0.000000 -0.002780 0.000000 0.000000 0.000000 43 Cd -0.032828 0.000000 -0.032790 0.000000 0.000000 0.000001 44 Se -0.002016 0.000000 -0.002193 0.000000 0.000000 0.000000 45 Se -0.002604 0.000000 -0.002713 0.000000 0.000000 0.000000 46 Cd -0.006229 0.000000 -0.005884 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 Cd 0.001119 0.199033 0.000209 0.203828 0.000319 -0.001671 2 C 0.546071 -0.000039 0.277605 -0.000069 -0.000378 0.000000 3 Se 0.000000 -0.006527 0.000000 -0.005941 0.000000 -0.017003 4 C -0.073085 0.000514 -0.063148 -0.000977 0.004747 0.000000 5 Cd 0.000000 -0.000248 0.000000 -0.000297 0.000042 0.279299 6 C 0.001614 -0.000173 0.006035 0.000115 -0.065239 -0.000002 7 Cd 0.000000 -0.017677 0.000000 -0.000191 0.000000 -0.005387 8 C -0.000787 -0.000001 -0.014310 -0.000006 0.270923 0.000000 9 Cd 0.000000 -0.000178 0.000000 -0.017582 0.000001 -0.001156 10 O -0.000087 0.000000 -0.088362 0.000000 -0.063383 0.000000 11 H 0.000258 0.000015 -0.000565 0.000002 0.000930 0.000000 12 Se 0.000001 -0.007658 0.000001 -0.007767 -0.000203 -0.009864 13 O 7.913772 0.000000 -0.063608 -0.000002 0.000000 0.000000 14 Se 0.000000 5.852644 0.000000 -0.007419 0.000000 -0.000015 15 O -0.063608 0.000000 8.102743 0.000000 -0.000670 0.000000 16 Se -0.000002 -0.007419 0.000000 5.855392 0.000000 0.000000 17 O 0.000000 0.000000 -0.000670 0.000000 8.018077 0.000000 18 Se 0.000000 -0.000015 0.000000 0.000000 0.000000 5.749431 19 H -0.003187 0.000000 0.255871 0.000000 -0.000017 0.000000 20 Se 0.000000 0.000000 0.000000 -0.000013 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-0.001050 -0.090834 0.001004 7 Cd 0.000000 -0.001129 0.000000 -0.000048 -0.000039 0.003900 8 C 0.001535 0.000000 -0.031489 0.001388 0.007127 0.000148 9 Cd 0.000000 -0.005464 0.000000 0.003750 -0.000082 0.000191 10 O 0.005649 0.000000 -0.001327 0.000081 -0.000145 0.000007 11 H -0.000049 0.000000 -0.000073 0.000014 0.000118 0.000255 12 Se 0.000000 -0.010105 0.000027 0.267320 -0.010051 0.276957 13 O -0.003187 0.000000 0.000000 0.000001 0.001688 -0.000001 14 Se 0.000000 0.000000 0.000000 -0.000701 -0.010410 -0.006529 15 O 0.255871 0.000000 0.000089 0.000011 0.001635 0.000006 16 Se 0.000000 -0.000013 0.000000 -0.006554 -0.011519 -0.000641 17 O -0.000017 0.000000 0.258746 0.009054 -0.000007 -0.000102 18 Se 0.000000 -0.010534 0.000000 -0.007275 0.000000 0.282795 19 H 0.363160 0.000000 -0.000010 0.000000 -0.000157 0.000000 20 Se 0.000000 5.747095 0.000000 0.283193 0.000000 -0.007707 21 H -0.000010 0.000000 0.373511 -0.000543 0.000010 0.000005 22 Cd 0.000000 0.283193 -0.000543 11.008513 -0.000620 -0.029818 23 S -0.000157 0.000000 0.000010 -0.000620 5.589074 -0.000599 24 Cd 0.000000 -0.007707 0.000005 -0.029818 -0.000599 11.008424 25 Se 0.000000 0.000000 0.000000 -0.000025 0.000000 -0.000144 26 H -0.000070 0.000000 -0.000113 -0.000048 -0.051778 0.000038 27 Se 0.000000 -0.000001 0.000000 0.000070 0.000000 -0.011322 28 Se 0.000000 -0.021194 0.000000 -0.010999 0.000000 0.000087 29 H 0.000007 0.000001 -0.000006 0.001389 -0.004926 0.000466 30 Se 0.000000 -0.000001 0.000000 -0.000134 0.000000 -0.000023 31 Cd 0.000000 -0.000158 0.000000 0.000287 -0.000071 -0.058221 32 Cd 0.000000 -0.000028 0.000000 -0.000580 -0.000090 0.000296 33 Cd 0.000000 0.000068 0.000000 0.000388 0.000247 -0.000563 34 Cd 0.000000 -0.011359 0.000008 -0.058145 -0.001001 0.000364 35 Cd 0.000000 -0.000682 0.000000 -0.002115 0.000001 -0.034701 36 Cd 0.000000 0.248663 0.000000 -0.036457 0.000000 -0.002144 37 Se 0.000000 0.000000 0.000000 -0.000659 -0.000001 0.235980 38 Se 0.000000 -0.028164 0.000003 0.234431 0.000001 -0.000591 39 Cd 0.000000 -0.000026 0.000000 -0.000723 -0.000002 -0.058188 40 Se 0.000000 0.000000 0.000000 -0.000021 0.000000 -0.005891 41 Cd 0.000000 -0.017311 0.000001 -0.058839 -0.000003 -0.000756 42 Se 0.000000 -0.011393 0.000000 -0.006021 0.000000 -0.000021 43 Cd 0.000000 -0.000012 0.000000 -0.000046 0.000001 -0.000041 44 Se 0.000000 0.000000 0.000000 -0.000003 -0.000008 -0.000003 45 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 Cd 0.000000 0.000000 0.000000 -0.000003 0.000001 -0.000003 25 26 27 28 29 30 1 Cd -0.002969 0.008870 -0.001638 -0.001712 -0.003002 -0.002860 2 C 0.000000 -0.048506 0.000000 0.000000 -0.000122 0.000000 3 Se -0.016922 0.000000 -0.017080 -0.016949 0.000002 -0.016878 4 C 0.000000 0.317460 0.000000 0.000000 -0.010645 0.000000 5 Cd -0.001128 0.000007 -0.005406 -0.005549 0.000073 -0.001106 6 C 0.000000 -0.020107 0.000000 0.000000 0.271218 0.000000 7 Cd 0.278565 0.000001 0.280600 -0.001174 -0.000003 -0.005501 8 C 0.000000 -0.006824 0.000000 0.000000 0.004244 0.000000 9 Cd -0.005389 0.000004 -0.001208 0.281191 0.000001 0.278829 10 O 0.000000 -0.000249 0.000000 0.000000 0.002869 0.000000 11 H 0.000000 0.004388 0.000000 0.000000 -0.028687 0.000000 12 Se 0.000000 0.000456 -0.000007 -0.000008 0.024878 0.000000 13 O 0.000000 -0.002535 0.000000 0.000000 -0.000094 0.000000 14 Se -0.010007 0.000007 -0.010173 0.000000 -0.000047 -0.000009 15 O 0.000000 -0.000092 0.000000 0.000000 -0.000104 0.000000 16 Se -0.000004 0.000622 0.000000 -0.010039 -0.000045 -0.009794 17 O 0.000000 0.001033 0.000000 0.000000 0.004152 0.000000 18 Se -0.000001 0.000000 -0.021145 -0.000001 0.000001 0.000000 19 H 0.000000 -0.000070 0.000000 0.000000 0.000007 0.000000 20 Se 0.000000 0.000000 -0.000001 -0.021194 0.000001 -0.000001 21 H 0.000000 -0.000113 0.000000 0.000000 -0.000006 0.000000 22 Cd -0.000025 -0.000048 0.000070 -0.010999 0.001389 -0.000134 23 S 0.000000 -0.051778 0.000000 0.000000 -0.004926 0.000000 24 Cd -0.000144 0.000038 -0.011322 0.000087 0.000466 -0.000023 25 Se 5.756335 0.000000 -0.009690 -0.000001 0.000000 -0.021579 26 H 0.000000 0.472495 0.000000 0.000000 -0.006834 0.000000 27 Se -0.009690 0.000000 5.754461 0.000000 0.000000 -0.000001 28 Se -0.000001 0.000000 0.000000 5.759284 0.000000 -0.010330 29 H 0.000000 -0.006834 0.000000 0.000000 0.501084 0.000000 30 Se -0.021579 0.000000 -0.000001 -0.010330 0.000000 5.748697 31 Cd -0.007389 0.000016 0.279589 -0.000027 -0.000067 0.000093 32 Cd 0.279404 0.000033 -0.008088 -0.000151 -0.000006 -0.011247 33 Cd -0.011697 0.000012 -0.000138 -0.007996 0.000013 0.281357 34 Cd 0.000074 0.000449 -0.000028 0.279777 -0.000123 -0.007339 35 Cd -0.000629 0.000000 0.247627 -0.000012 -0.000001 -0.000013 36 Cd -0.000013 0.000000 -0.000012 0.246466 0.000001 -0.000653 37 Se 0.000000 0.000000 -0.027158 0.000000 -0.000008 0.000000 38 Se 0.000000 -0.000002 0.000000 -0.028207 -0.000014 0.000000 39 Cd -0.000025 0.000000 -0.016886 0.000000 0.000000 0.000000 40 Se 0.000000 0.000000 -0.010231 0.000000 0.000000 0.000000 41 Cd 0.000000 0.000003 0.000000 -0.018045 0.000001 -0.000028 42 Se 0.000000 0.000000 0.000000 -0.010983 0.000000 0.000000 43 Cd 0.250770 0.000000 -0.000647 -0.000676 0.000000 0.251068 44 Se -0.027432 0.000000 0.000000 0.000000 0.000000 -0.028064 45 Se -0.009844 0.000000 0.000000 0.000000 0.000000 -0.011172 46 Cd -0.016862 0.000000 -0.000025 -0.000026 0.000000 -0.016560 31 32 33 34 35 36 1 Cd -0.018819 -0.020337 -0.017727 -0.016896 -0.000960 -0.000998 2 C -0.000067 -0.000049 -0.000022 -0.000013 0.000000 0.000000 3 Se -0.006772 -0.006784 -0.006561 -0.006306 -0.004885 -0.004991 4 C 0.000102 0.000000 0.000030 -0.000212 0.000000 0.000000 5 Cd 0.003397 0.000147 0.000110 0.003085 -0.033025 -0.032251 6 C -0.000183 -0.000007 0.000007 0.000072 -0.000005 -0.000008 7 Cd -0.050951 -0.050839 0.003920 0.000003 -0.032343 -0.000212 8 C 0.000013 -0.000003 -0.000009 -0.000035 0.000000 0.000002 9 Cd 0.000140 0.004030 -0.051668 -0.050330 -0.000217 -0.033151 10 O 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000000 11 H 0.000004 0.000014 0.000005 0.000019 0.000000 0.000000 12 Se -0.006315 -0.000564 -0.000373 -0.005896 -0.000906 -0.001047 13 O -0.000005 -0.000009 -0.000004 0.000001 0.000000 0.000000 14 Se 0.285388 0.286969 -0.006348 -0.000898 -0.001266 0.000002 15 O 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 16 Se -0.000787 -0.005985 0.283685 0.281783 0.000003 -0.001177 17 O -0.000002 0.000000 0.000001 -0.000108 0.000000 0.000006 18 Se -0.011556 0.000065 -0.000026 -0.000155 0.249513 -0.000712 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Se -0.000158 -0.000028 0.000068 -0.011359 -0.000682 0.248663 21 H 0.000000 0.000000 0.000000 0.000008 0.000000 0.000000 22 Cd 0.000287 -0.000580 0.000388 -0.058145 -0.002115 -0.036457 23 S -0.000071 -0.000090 0.000247 -0.001001 0.000001 0.000000 24 Cd -0.058221 0.000296 -0.000563 0.000364 -0.034701 -0.002144 25 Se -0.007389 0.279404 -0.011697 0.000074 -0.000629 -0.000013 26 H 0.000016 0.000033 0.000012 0.000449 0.000000 0.000000 27 Se 0.279589 -0.008088 -0.000138 -0.000028 0.247627 -0.000012 28 Se -0.000027 -0.000151 -0.007996 0.279777 -0.000012 0.246466 29 H -0.000067 -0.000006 0.000013 -0.000123 -0.000001 0.000001 30 Se 0.000093 -0.011247 0.281357 -0.007339 -0.000013 -0.000653 31 Cd 11.035285 -0.027393 0.000445 -0.000579 -0.038848 -0.000059 32 Cd -0.027393 11.035050 -0.057535 0.000277 -0.002367 -0.000052 33 Cd 0.000445 -0.057535 11.026325 -0.027461 -0.000042 -0.002290 34 Cd -0.000579 0.000277 -0.027461 11.037450 -0.000056 -0.038172 35 Cd -0.038848 -0.002367 -0.000042 -0.000056 11.090194 -0.000697 36 Cd -0.000059 -0.000052 -0.002290 -0.038172 -0.000697 11.094350 37 Se 0.233964 -0.000683 -0.000002 -0.000002 -0.025168 -0.000003 38 Se -0.000003 -0.000003 -0.000718 0.235408 -0.000003 -0.025680 39 Cd -0.061547 -0.000807 -0.000002 -0.000003 -0.098666 -0.000022 40 Se -0.006280 -0.000021 0.000000 0.000000 0.308858 -0.000001 41 Cd -0.000003 -0.000003 -0.000830 -0.062743 -0.000023 -0.099066 42 Se 0.000000 0.000000 -0.000021 -0.006211 -0.000001 0.310768 43 Cd -0.002275 -0.037139 -0.035394 -0.002157 -0.000677 -0.000685 44 Se -0.000699 0.233405 0.233947 -0.000657 -0.000003 -0.000003 45 Se -0.000020 -0.006177 -0.006070 -0.000021 -0.000001 -0.000001 46 Cd -0.000779 -0.060798 -0.057839 -0.000727 -0.000022 -0.000021 37 38 39 40 41 42 1 Cd 0.000748 0.000612 -0.000551 -0.000005 -0.000562 -0.000005 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 Se -0.000029 -0.000025 0.000078 0.000000 0.000092 0.000000 4 C 0.000001 0.000006 -0.000001 0.000000 -0.000006 0.000000 5 Cd -0.002402 -0.002427 -0.006168 -0.002834 -0.006290 -0.002809 6 C -0.000003 -0.000001 0.000002 0.000000 0.000012 0.000000 7 Cd -0.002092 -0.000017 -0.006348 -0.002656 -0.000014 -0.000001 8 C -0.000001 -0.000003 0.000000 0.000000 -0.000010 0.000000 9 Cd -0.000017 -0.002270 -0.000013 -0.000002 -0.006815 -0.002780 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 12 Se -0.006374 -0.006378 -0.000112 0.000000 -0.000108 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 Se -0.006847 0.000000 -0.000116 0.000000 -0.000001 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 Se 0.000000 -0.006644 -0.000001 0.000000 -0.000183 0.000000 17 O 0.000000 -0.000056 0.000000 0.000000 -0.000034 0.000000 18 Se -0.028842 0.000000 -0.016990 -0.011529 -0.000027 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Se 0.000000 -0.028164 -0.000026 0.000000 -0.017311 -0.011393 21 H 0.000000 0.000003 0.000000 0.000000 0.000001 0.000000 22 Cd -0.000659 0.234431 -0.000723 -0.000021 -0.058839 -0.006021 23 S -0.000001 0.000001 -0.000002 0.000000 -0.000003 0.000000 24 Cd 0.235980 -0.000591 -0.058188 -0.005891 -0.000756 -0.000021 25 Se 0.000000 0.000000 -0.000025 0.000000 0.000000 0.000000 26 H 0.000000 -0.000002 0.000000 0.000000 0.000003 0.000000 27 Se -0.027158 0.000000 -0.016886 -0.010231 0.000000 0.000000 28 Se 0.000000 -0.028207 0.000000 0.000000 -0.018045 -0.010983 29 H -0.000008 -0.000014 0.000000 0.000000 0.000001 0.000000 30 Se 0.000000 0.000000 0.000000 0.000000 -0.000028 0.000000 31 Cd 0.233964 -0.000003 -0.061547 -0.006280 -0.000003 0.000000 32 Cd -0.000683 -0.000003 -0.000807 -0.000021 -0.000003 0.000000 33 Cd -0.000002 -0.000718 -0.000002 0.000000 -0.000830 -0.000021 34 Cd -0.000002 0.235408 -0.000003 0.000000 -0.062743 -0.006211 35 Cd -0.025168 -0.000003 -0.098666 0.308858 -0.000023 -0.000001 36 Cd -0.000003 -0.025680 -0.000022 -0.000001 -0.099066 0.310768 37 Se 5.764706 0.000000 0.285199 -0.006377 0.000000 0.000000 38 Se 0.000000 5.773609 0.000000 0.000000 0.284440 -0.006185 39 Cd 0.285199 0.000000 11.345410 0.350248 0.000000 0.000000 40 Se -0.006377 0.000000 0.350248 5.679460 0.000000 0.000000 41 Cd 0.000000 0.284440 0.000000 0.000000 11.358365 0.353208 42 Se 0.000000 -0.006185 0.000000 0.000000 0.353208 5.679281 43 Cd -0.000003 -0.000003 -0.000023 -0.000001 -0.000025 -0.000001 44 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 Cd 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 1 Cd -0.001305 0.000059 -0.000009 -0.000709 2 C 0.000000 0.000000 0.000000 0.000000 3 Se -0.004869 -0.000023 0.000000 0.000070 4 C 0.000000 0.000000 0.000000 0.000000 5 Cd -0.000230 -0.000014 -0.000001 -0.000012 6 C 0.000000 0.000000 0.000000 0.000000 7 Cd -0.032828 -0.002016 -0.002604 -0.006229 8 C 0.000000 0.000000 0.000000 0.000000 9 Cd -0.032790 -0.002193 -0.002713 -0.005884 10 O 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 Se 0.000001 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 Se -0.001116 -0.006456 0.000000 -0.000118 15 O 0.000000 0.000000 0.000000 0.000000 16 Se -0.001002 -0.006172 0.000000 -0.000058 17 O 0.000000 0.000000 0.000000 0.000000 18 Se -0.000012 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 20 Se -0.000012 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 Cd -0.000046 -0.000003 0.000000 -0.000003 23 S 0.000001 -0.000008 0.000000 0.000001 24 Cd -0.000041 -0.000003 0.000000 -0.000003 25 Se 0.250770 -0.027432 -0.009844 -0.016862 26 H 0.000000 0.000000 0.000000 0.000000 27 Se -0.000647 0.000000 0.000000 -0.000025 28 Se -0.000676 0.000000 0.000000 -0.000026 29 H 0.000000 0.000000 0.000000 0.000000 30 Se 0.251068 -0.028064 -0.011172 -0.016560 31 Cd -0.002275 -0.000699 -0.000020 -0.000779 32 Cd -0.037139 0.233405 -0.006177 -0.060798 33 Cd -0.035394 0.233947 -0.006070 -0.057839 34 Cd -0.002157 -0.000657 -0.000021 -0.000727 35 Cd -0.000677 -0.000003 -0.000001 -0.000022 36 Cd -0.000685 -0.000003 -0.000001 -0.000021 37 Se -0.000003 0.000000 0.000000 0.000000 38 Se -0.000003 0.000000 0.000000 0.000000 39 Cd -0.000023 0.000000 0.000000 0.000000 40 Se -0.000001 0.000000 0.000000 0.000000 41 Cd -0.000025 0.000000 0.000000 0.000000 42 Se -0.000001 0.000000 0.000000 0.000000 43 Cd 11.088652 -0.025020 0.305944 -0.099487 44 Se -0.025020 5.755158 -0.006359 0.288933 45 Se 0.305944 -0.006359 5.676871 0.346370 46 Cd -0.099487 0.288933 0.346370 11.341502 Mulliken atomic charges: 1 1 Cd 0.504980 2 C 0.305922 3 Se -0.558269 4 C -0.557763 5 Cd 0.503244 6 C -0.309430 7 Cd 0.508223 8 C 0.230888 9 Cd 0.507595 10 O -0.293649 11 H 0.268073 12 Se -0.600950 13 O -0.321122 14 Se -0.523597 15 O -0.413348 16 Se -0.524561 17 O -0.437829 18 Se -0.417202 19 H 0.401172 20 Se -0.416908 21 H 0.395597 22 Cd 0.487143 23 S 0.169255 24 Cd 0.481920 25 Se -0.423399 26 H 0.331265 27 Se -0.421459 28 Se -0.422725 29 H 0.244337 30 Se -0.416754 31 Cd 0.461153 32 Cd 0.458055 33 Cd 0.460777 34 Cd 0.458864 35 Cd 0.382136 36 Cd 0.380320 37 Se -0.413927 38 Se -0.421115 39 Cd 0.286282 40 Se -0.292718 41 Cd 0.275604 42 Se -0.296823 43 Cd 0.382027 44 Se -0.406379 45 Se -0.284192 46 Cd 0.289286 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cd 0.504980 2 C 0.305922 3 Se -0.558269 4 C -0.226498 5 Cd 0.503244 6 C 0.202980 7 Cd 0.508223 8 C 0.230888 9 Cd 0.507595 10 O -0.293649 12 Se -0.600950 13 O -0.321122 14 Se -0.523597 15 O -0.012177 16 Se -0.524561 17 O -0.042232 18 Se -0.417202 20 Se -0.416908 22 Cd 0.487143 23 S 0.169255 24 Cd 0.481920 25 Se -0.423399 27 Se -0.421459 28 Se -0.422725 30 Se -0.416754 31 Cd 0.461153 32 Cd 0.458055 33 Cd 0.460777 34 Cd 0.458864 35 Cd 0.382136 36 Cd 0.380320 37 Se -0.413927 38 Se -0.421115 39 Cd 0.286282 40 Se -0.292718 41 Cd 0.275604 42 Se -0.296823 43 Cd 0.382027 44 Se -0.406379 45 Se -0.284192 46 Cd 0.289286 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cd -0.015334 0.000000 0.000086 -0.001080 0.000248 0.000312 2 C 0.000000 -0.010447 0.000000 0.005437 0.000000 -0.001154 3 Se 0.000086 0.000000 -0.000599 0.000000 0.000112 0.000000 4 C -0.001080 0.005437 0.000000 -0.025467 0.000003 0.014935 5 Cd 0.000248 0.000000 0.000112 0.000003 -0.001264 0.000000 6 C 0.000312 -0.001154 0.000000 0.014935 0.000000 0.021910 7 Cd -0.000163 0.000000 0.000030 0.000001 -0.000079 -0.000003 8 C -0.000088 0.000205 0.000000 -0.001320 0.000000 -0.004319 9 Cd -0.000043 0.000000 0.000139 -0.000003 -0.000175 0.000003 10 O -0.000005 -0.000143 0.000000 0.000084 0.000000 0.000221 11 H 0.000149 0.000133 0.000000 0.000020 0.000000 -0.001622 12 Se 0.000513 -0.000008 -0.000036 0.000389 -0.000004 -0.000552 13 O 0.000014 -0.001220 0.000000 -0.000075 0.000000 -0.000062 14 Se -0.000671 -0.000003 0.000054 0.000068 0.000015 -0.000048 15 O -0.000005 0.001733 0.000000 0.000138 0.000000 0.000321 16 Se 0.000119 0.000024 0.000005 -0.000295 0.000019 0.000028 17 O 0.000000 -0.000015 0.000000 -0.000112 0.000000 0.000694 18 Se -0.000019 0.000000 0.000010 0.000000 -0.000058 0.000000 19 H 0.000001 0.000106 0.000000 0.000037 0.000000 -0.000038 20 Se 0.000033 0.000000 0.000007 0.000000 0.000023 0.000000 21 H 0.000000 -0.000009 0.000000 0.000014 0.000000 -0.000089 22 Cd 0.000713 0.000009 0.000032 -0.000003 0.000272 0.000030 23 S -0.014600 -0.003468 0.000001 -0.025576 0.000015 -0.005012 24 Cd 0.000750 -0.000004 -0.000076 0.000061 0.000248 -0.000076 25 Se -0.000001 0.000000 -0.000015 0.000000 -0.000024 0.000000 26 H 0.001019 0.002265 0.000000 -0.001576 -0.000002 -0.004912 27 Se -0.000072 0.000000 -0.000033 0.000000 -0.000322 0.000000 28 Se -0.000051 0.000000 -0.000020 0.000000 -0.000317 0.000000 29 H -0.000044 -0.000052 0.000000 0.001442 0.000002 0.000408 30 Se -0.000107 0.000000 -0.000010 0.000000 -0.000029 0.000000 31 Cd 0.000694 0.000002 0.000081 -0.000029 -0.000065 0.000005 32 Cd -0.000252 -0.000001 0.000064 0.000014 0.000019 -0.000007 33 Cd 0.000249 0.000004 0.000073 -0.000040 -0.000018 0.000004 34 Cd 0.001030 0.000007 0.000063 0.000059 0.000090 -0.000019 35 Cd -0.000021 0.000000 0.000013 0.000000 0.000187 -0.000001 36 Cd 0.000030 0.000000 0.000011 0.000000 0.000015 0.000001 37 Se -0.000032 0.000000 0.000001 0.000000 0.000020 -0.000004 38 Se -0.000007 0.000000 0.000000 -0.000001 -0.000005 0.000001 39 Cd 0.000008 0.000000 -0.000001 0.000000 0.000021 -0.000002 40 Se -0.000001 0.000000 0.000000 0.000000 -0.000061 0.000000 41 Cd 0.000020 0.000000 0.000000 0.000000 0.000012 0.000000 42 Se 0.000000 0.000000 0.000000 0.000000 -0.000049 0.000000 43 Cd -0.000031 0.000000 -0.000010 0.000000 -0.000007 0.000000 44 Se 0.000011 0.000000 0.000000 0.000000 0.000000 0.000000 45 Se -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 46 Cd -0.000005 0.000000 0.000001 0.000000 -0.000001 0.000000 7 8 9 10 11 12 1 Cd -0.000163 -0.000088 -0.000043 -0.000005 0.000149 0.000513 2 C 0.000000 0.000205 0.000000 -0.000143 0.000133 -0.000008 3 Se 0.000030 0.000000 0.000139 0.000000 0.000000 -0.000036 4 C 0.000001 -0.001320 -0.000003 0.000084 0.000020 0.000389 5 Cd -0.000079 0.000000 -0.000175 0.000000 0.000000 -0.000004 6 C -0.000003 -0.004319 0.000003 0.000221 -0.001622 -0.000552 7 Cd -0.000962 0.000000 -0.000051 0.000000 0.000000 0.000039 8 C 0.000000 -0.011357 0.000000 -0.002209 0.000845 -0.000074 9 Cd -0.000051 0.000000 -0.000513 0.000000 0.000000 -0.000060 10 O 0.000000 -0.002209 0.000000 0.031322 -0.000058 0.000000 11 H 0.000000 0.000845 0.000000 -0.000058 -0.001253 -0.000045 12 Se 0.000039 -0.000074 -0.000060 0.000000 -0.000045 0.013651 13 O 0.000000 -0.000013 0.000000 -0.000005 0.000002 0.000000 14 Se -0.000055 -0.000001 -0.000056 0.000000 -0.000002 0.000178 15 O 0.000000 -0.000376 0.000000 -0.001402 -0.000002 0.000000 16 Se -0.000042 0.000003 -0.000243 0.000000 0.000000 -0.000369 17 O 0.000000 0.001636 0.000000 0.000093 -0.000012 0.000010 18 Se -0.000296 0.000000 -0.000027 0.000000 0.000000 -0.000123 19 H 0.000000 -0.000032 0.000000 -0.000006 0.000000 0.000000 20 Se -0.000017 0.000000 -0.000324 0.000000 0.000000 0.000063 21 H 0.000000 0.000207 0.000000 0.000020 0.000001 0.000000 22 Cd -0.000068 0.000117 -0.000228 -0.000006 0.000006 0.000187 23 S -0.000014 0.001187 -0.000001 -0.000015 0.001065 -0.001289 24 Cd -0.000111 -0.000036 -0.000110 0.000006 -0.000027 -0.000552 25 Se 0.000049 0.000000 -0.000193 0.000000 0.000000 0.000000 26 H 0.000000 0.001784 0.000003 0.000025 0.000082 -0.000181 27 Se -0.000135 0.000000 -0.000011 0.000000 0.000000 0.000001 28 Se -0.000006 0.000000 -0.000004 0.000000 0.000000 -0.000001 29 H 0.000002 -0.000952 -0.000003 0.000037 -0.000121 0.000785 30 Se -0.000139 0.000000 0.000333 0.000000 0.000000 0.000000 31 Cd 0.000195 0.000001 -0.000039 0.000000 -0.000003 -0.000129 32 Cd 0.000206 -0.000001 -0.000260 0.000000 -0.000001 0.000058 33 Cd -0.000126 0.000001 0.000250 0.000000 0.000000 -0.000085 34 Cd -0.000046 0.000010 -0.000292 0.000000 0.000000 0.000049 35 Cd -0.000020 0.000000 -0.000014 0.000000 0.000000 -0.000022 36 Cd -0.000013 0.000000 -0.000016 0.000000 0.000000 0.000038 37 Se -0.000079 0.000000 0.000000 0.000000 0.000000 0.000006 38 Se 0.000000 0.000000 -0.000018 0.000000 0.000000 0.000008 39 Cd -0.000029 0.000000 -0.000001 0.000000 0.000000 -0.000007 40 Se -0.000019 0.000000 0.000000 0.000000 0.000000 0.000000 41 Cd -0.000001 0.000000 -0.000029 0.000000 0.000000 0.000014 42 Se 0.000000 0.000000 -0.000039 0.000000 0.000000 0.000000 43 Cd 0.000172 0.000000 0.000206 0.000000 0.000000 0.000000 44 Se -0.000039 0.000000 0.000004 0.000000 0.000000 0.000000 45 Se -0.000037 0.000000 -0.000072 0.000000 0.000000 0.000000 46 Cd 0.000025 0.000000 0.000004 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 Cd 0.000014 -0.000671 -0.000005 0.000119 0.000000 -0.000019 2 C -0.001220 -0.000003 0.001733 0.000024 -0.000015 0.000000 3 Se 0.000000 0.000054 0.000000 0.000005 0.000000 0.000010 4 C -0.000075 0.000068 0.000138 -0.000295 -0.000112 0.000000 5 Cd 0.000000 0.000015 0.000000 0.000019 0.000000 -0.000058 6 C -0.000062 -0.000048 0.000321 0.000028 0.000694 0.000000 7 Cd 0.000000 -0.000055 0.000000 -0.000042 0.000000 -0.000296 8 C -0.000013 -0.000001 -0.000376 0.000003 0.001636 0.000000 9 Cd 0.000000 -0.000056 0.000000 -0.000243 0.000000 -0.000027 10 O -0.000005 0.000000 -0.001402 0.000000 0.000093 0.000000 11 H 0.000002 -0.000002 -0.000002 0.000000 -0.000012 0.000000 12 Se 0.000000 0.000178 0.000000 -0.000369 0.000010 -0.000123 13 O 0.032551 0.000000 -0.000475 0.000002 0.000000 0.000000 14 Se 0.000000 0.024858 0.000000 -0.000173 0.000000 0.000001 15 O -0.000475 0.000000 0.003408 0.000000 0.000020 0.000000 16 Se 0.000002 -0.000173 0.000000 0.037789 0.000000 0.000000 17 O 0.000000 0.000000 0.000020 0.000000 -0.002905 0.000000 18 Se 0.000000 0.000001 0.000000 0.000000 0.000000 0.014404 19 H 0.000033 0.000000 0.000077 0.000000 0.000000 0.000000 20 Se 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000341 21 H 0.000000 0.000000 -0.000017 0.000000 -0.000119 0.000000 22 Cd 0.000000 -0.000042 -0.000001 0.000045 -0.000015 -0.000288 23 S -0.003178 -0.002198 0.000106 -0.004020 -0.000013 0.000000 24 Cd -0.000001 -0.000013 0.000000 -0.000081 0.000005 0.000193 25 Se 0.000000 -0.000346 0.000000 0.000000 0.000000 0.000000 26 H 0.000263 -0.000004 0.000016 0.000254 -0.000232 0.000000 27 Se 0.000000 -0.000002 0.000000 0.000000 0.000000 -0.000476 28 Se 0.000000 0.000000 0.000000 -0.000065 0.000000 0.000000 29 H -0.000001 0.000012 0.000006 -0.000018 0.000081 0.000000 30 Se 0.000000 0.000001 0.000000 -0.000395 0.000000 0.000000 31 Cd 0.000000 -0.000356 0.000000 0.000048 0.000000 -0.000051 32 Cd -0.000001 0.001155 0.000000 -0.000149 0.000000 -0.000003 33 Cd 0.000001 -0.000090 0.000000 -0.000134 0.000000 -0.000001 34 Cd 0.000000 0.000004 0.000000 0.000769 -0.000009 -0.000003 35 Cd 0.000000 0.000049 0.000000 0.000000 0.000000 0.000723 36 Cd 0.000000 0.000000 0.000000 0.000049 0.000000 -0.000051 37 Se 0.000000 0.000015 0.000000 0.000000 0.000000 0.000038 38 Se 0.000000 0.000000 0.000000 0.000011 0.000000 0.000000 39 Cd 0.000000 0.000011 0.000000 0.000000 0.000000 0.000061 40 Se 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000473 41 Cd 0.000000 0.000000 0.000000 0.000013 0.000000 -0.000002 42 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 Cd 0.000000 -0.000052 0.000000 -0.000051 0.000000 0.000000 44 Se 0.000000 0.000001 0.000000 0.000015 0.000000 0.000000 45 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 Cd 0.000000 -0.000009 0.000000 -0.000015 0.000000 0.000000 19 20 21 22 23 24 1 Cd 0.000001 0.000033 0.000000 0.000713 -0.014600 0.000750 2 C 0.000106 0.000000 -0.000009 0.000009 -0.003468 -0.000004 3 Se 0.000000 0.000007 0.000000 0.000032 0.000001 -0.000076 4 C 0.000037 0.000000 0.000014 -0.000003 -0.025576 0.000061 5 Cd 0.000000 0.000023 0.000000 0.000272 0.000015 0.000248 6 C -0.000038 0.000000 -0.000089 0.000030 -0.005012 -0.000076 7 Cd 0.000000 -0.000017 0.000000 -0.000068 -0.000014 -0.000111 8 C -0.000032 0.000000 0.000207 0.000117 0.001187 -0.000036 9 Cd 0.000000 -0.000324 0.000000 -0.000228 -0.000001 -0.000110 10 O -0.000006 0.000000 0.000020 -0.000006 -0.000015 0.000006 11 H 0.000000 0.000000 0.000001 0.000006 0.001065 -0.000027 12 Se 0.000000 0.000063 0.000000 0.000187 -0.001289 -0.000552 13 O 0.000033 0.000000 0.000000 0.000000 -0.003178 -0.000001 14 Se 0.000000 0.000000 0.000000 -0.000042 -0.002198 -0.000013 15 O 0.000077 0.000000 -0.000017 -0.000001 0.000106 0.000000 16 Se 0.000000 0.000002 0.000000 0.000045 -0.004020 -0.000081 17 O 0.000000 0.000000 -0.000119 -0.000015 -0.000013 0.000005 18 Se 0.000000 -0.000341 0.000000 -0.000288 0.000000 0.000193 19 H -0.000448 0.000000 0.000000 0.000000 -0.000003 0.000000 20 Se 0.000000 0.009424 0.000000 0.000572 0.000000 -0.000041 21 H 0.000000 0.000000 0.000143 0.000005 0.000001 -0.000003 22 Cd 0.000000 0.000572 0.000005 0.000153 0.000276 -0.000483 23 S -0.000003 0.000000 0.000001 0.000276 0.647494 -0.000033 24 Cd 0.000000 -0.000041 -0.000003 -0.000483 -0.000033 -0.000846 25 Se 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 26 H 0.000004 0.000000 0.000021 0.000023 -0.005479 -0.000039 27 Se 0.000000 0.000000 0.000000 -0.000018 0.000000 -0.000424 28 Se 0.000000 -0.000365 0.000000 -0.000416 0.000000 -0.000026 29 H 0.000000 0.000000 -0.000006 -0.000213 -0.002297 0.000130 30 Se 0.000000 0.000000 0.000000 -0.000011 0.000000 -0.000003 31 Cd 0.000000 -0.000004 0.000000 -0.000036 0.000355 -0.000178 32 Cd 0.000000 0.000000 0.000000 -0.000004 -0.000070 0.000051 33 Cd 0.000000 -0.000010 0.000000 -0.000026 0.000020 -0.000028 34 Cd 0.000000 -0.000016 0.000003 0.000223 0.000354 0.000010 35 Cd 0.000000 -0.000042 0.000000 -0.000037 -0.000001 0.000140 36 Cd 0.000000 0.000095 0.000000 0.000024 0.000000 -0.000047 37 Se 0.000000 0.000000 0.000000 0.000001 -0.000003 -0.000087 38 Se 0.000000 0.000000 0.000000 0.000123 0.000000 0.000000 39 Cd 0.000000 -0.000002 0.000000 -0.000010 -0.000001 0.000302 40 Se 0.000000 0.000000 0.000000 -0.000002 0.000000 -0.000252 41 Cd 0.000000 -0.000026 0.000001 0.000422 0.000001 -0.000003 42 Se 0.000000 -0.000262 0.000000 -0.000047 0.000000 -0.000001 43 Cd 0.000000 0.000000 0.000000 -0.000002 -0.000001 -0.000001 44 Se 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 45 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 Cd 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 25 26 27 28 29 30 1 Cd -0.000001 0.001019 -0.000072 -0.000051 -0.000044 -0.000107 2 C 0.000000 0.002265 0.000000 0.000000 -0.000052 0.000000 3 Se -0.000015 0.000000 -0.000033 -0.000020 0.000000 -0.000010 4 C 0.000000 -0.001576 0.000000 0.000000 0.001442 0.000000 5 Cd -0.000024 -0.000002 -0.000322 -0.000317 0.000002 -0.000029 6 C 0.000000 -0.004912 0.000000 0.000000 0.000408 0.000000 7 Cd 0.000049 0.000000 -0.000135 -0.000006 0.000002 -0.000139 8 C 0.000000 0.001784 0.000000 0.000000 -0.000952 0.000000 9 Cd -0.000193 0.000003 -0.000011 -0.000004 -0.000003 0.000333 10 O 0.000000 0.000025 0.000000 0.000000 0.000037 0.000000 11 H 0.000000 0.000082 0.000000 0.000000 -0.000121 0.000000 12 Se 0.000000 -0.000181 0.000001 -0.000001 0.000785 0.000000 13 O 0.000000 0.000263 0.000000 0.000000 -0.000001 0.000000 14 Se -0.000346 -0.000004 -0.000002 0.000000 0.000012 0.000001 15 O 0.000000 0.000016 0.000000 0.000000 0.000006 0.000000 16 Se 0.000000 0.000254 0.000000 -0.000065 -0.000018 -0.000395 17 O 0.000000 -0.000232 0.000000 0.000000 0.000081 0.000000 18 Se 0.000000 0.000000 -0.000476 0.000000 0.000000 0.000000 19 H 0.000000 0.000004 0.000000 0.000000 0.000000 0.000000 20 Se 0.000000 0.000000 0.000000 -0.000365 0.000000 0.000000 21 H 0.000000 0.000021 0.000000 0.000000 -0.000006 0.000000 22 Cd -0.000001 0.000023 -0.000018 -0.000416 -0.000213 -0.000011 23 S 0.000000 -0.005479 0.000000 0.000000 -0.002297 0.000000 24 Cd 0.000000 -0.000039 -0.000424 -0.000026 0.000130 -0.000003 25 Se 0.017706 0.000000 -0.000309 0.000000 0.000000 -0.000300 26 H 0.000000 0.023167 0.000000 0.000000 -0.000523 0.000000 27 Se -0.000309 0.000000 0.015383 0.000000 0.000000 0.000000 28 Se 0.000000 0.000000 0.000000 0.013248 0.000000 -0.000246 29 H 0.000000 -0.000523 0.000000 0.000000 0.000412 0.000000 30 Se -0.000300 0.000000 0.000000 -0.000246 0.000000 0.018624 31 Cd -0.000407 0.000005 0.000243 0.000001 -0.000003 0.000001 32 Cd -0.000450 -0.000006 0.000165 -0.000003 0.000006 -0.000116 33 Cd -0.000063 0.000024 -0.000004 0.000159 -0.000005 -0.000188 34 Cd -0.000001 -0.000008 0.000001 0.000268 -0.000004 -0.000655 35 Cd -0.000051 0.000000 0.000568 0.000000 0.000001 0.000000 36 Cd 0.000000 0.000000 -0.000001 0.000479 -0.000001 -0.000043 37 Se 0.000000 0.000000 -0.000164 0.000000 0.000001 0.000000 38 Se 0.000000 0.000002 0.000000 -0.000020 -0.000001 0.000000 39 Cd -0.000003 0.000000 -0.000105 0.000000 0.000001 0.000000 40 Se 0.000000 0.000000 -0.000073 0.000000 0.000000 0.000000 41 Cd 0.000000 0.000000 0.000000 -0.000042 -0.000001 -0.000002 42 Se 0.000000 0.000000 0.000000 -0.000030 0.000000 0.000000 43 Cd 0.000805 0.000000 -0.000038 -0.000031 0.000000 0.000825 44 Se -0.000036 0.000000 0.000000 0.000000 0.000000 -0.000012 45 Se -0.000484 0.000000 0.000000 0.000000 0.000000 -0.000641 46 Cd 0.000024 0.000000 -0.000002 -0.000001 0.000000 0.000012 31 32 33 34 35 36 1 Cd 0.000694 -0.000252 0.000249 0.001030 -0.000021 0.000030 2 C 0.000002 -0.000001 0.000004 0.000007 0.000000 0.000000 3 Se 0.000081 0.000064 0.000073 0.000063 0.000013 0.000011 4 C -0.000029 0.000014 -0.000040 0.000059 0.000000 0.000000 5 Cd -0.000065 0.000019 -0.000018 0.000090 0.000187 0.000015 6 C 0.000005 -0.000007 0.000004 -0.000019 -0.000001 0.000001 7 Cd 0.000195 0.000206 -0.000126 -0.000046 -0.000020 -0.000013 8 C 0.000001 -0.000001 0.000001 0.000010 0.000000 0.000000 9 Cd -0.000039 -0.000260 0.000250 -0.000292 -0.000014 -0.000016 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000003 -0.000001 0.000000 0.000000 0.000000 0.000000 12 Se -0.000129 0.000058 -0.000085 0.000049 -0.000022 0.000038 13 O 0.000000 -0.000001 0.000001 0.000000 0.000000 0.000000 14 Se -0.000356 0.001155 -0.000090 0.000004 0.000049 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 Se 0.000048 -0.000149 -0.000134 0.000769 0.000000 0.000049 17 O 0.000000 0.000000 0.000000 -0.000009 0.000000 0.000000 18 Se -0.000051 -0.000003 -0.000001 -0.000003 0.000723 -0.000051 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Se -0.000004 0.000000 -0.000010 -0.000016 -0.000042 0.000095 21 H 0.000000 0.000000 0.000000 0.000003 0.000000 0.000000 22 Cd -0.000036 -0.000004 -0.000026 0.000223 -0.000037 0.000024 23 S 0.000355 -0.000070 0.000020 0.000354 -0.000001 0.000000 24 Cd -0.000178 0.000051 -0.000028 0.000010 0.000140 -0.000047 25 Se -0.000407 -0.000450 -0.000063 -0.000001 -0.000051 0.000000 26 H 0.000005 -0.000006 0.000024 -0.000008 0.000000 0.000000 27 Se 0.000243 0.000165 -0.000004 0.000001 0.000568 -0.000001 28 Se 0.000001 -0.000003 0.000159 0.000268 0.000000 0.000479 29 H -0.000003 0.000006 -0.000005 -0.000004 0.000001 -0.000001 30 Se 0.000001 -0.000116 -0.000188 -0.000655 0.000000 -0.000043 31 Cd -0.001454 0.000548 -0.000023 -0.000011 0.000217 -0.000001 32 Cd 0.000548 -0.002132 -0.000442 -0.000112 0.000029 -0.000002 33 Cd -0.000023 -0.000442 -0.002902 -0.000193 -0.000002 0.000010 34 Cd -0.000011 -0.000112 -0.000193 -0.000263 0.000000 0.000336 35 Cd 0.000217 0.000029 -0.000002 0.000000 -0.005749 -0.000004 36 Cd -0.000001 -0.000002 0.000010 0.000336 -0.000004 -0.003826 37 Se 0.000090 -0.000007 0.000000 0.000000 0.000135 0.000000 38 Se 0.000000 0.000000 0.000003 0.000348 0.000000 0.000122 39 Cd 0.000393 0.000008 0.000000 0.000000 0.000943 -0.000001 40 Se 0.000066 0.000000 0.000000 0.000000 -0.000900 0.000000 41 Cd 0.000000 0.000000 0.000003 0.000483 0.000000 0.000744 42 Se 0.000000 0.000000 -0.000001 0.000107 0.000000 -0.000291 43 Cd -0.000024 0.000373 0.000504 -0.000052 -0.000005 -0.000003 44 Se -0.000007 -0.000051 0.000105 0.000002 0.000000 0.000000 45 Se -0.000001 -0.000053 -0.000073 -0.000002 0.000000 0.000000 46 Cd 0.000000 0.000493 0.000314 -0.000012 0.000000 0.000000 37 38 39 40 41 42 1 Cd -0.000032 -0.000007 0.000008 -0.000001 0.000020 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 Se 0.000001 0.000000 -0.000001 0.000000 0.000000 0.000000 4 C 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 5 Cd 0.000020 -0.000005 0.000021 -0.000061 0.000012 -0.000049 6 C -0.000004 0.000001 -0.000002 0.000000 0.000000 0.000000 7 Cd -0.000079 0.000000 -0.000029 -0.000019 -0.000001 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 Cd 0.000000 -0.000018 -0.000001 0.000000 -0.000029 -0.000039 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 Se 0.000006 0.000008 -0.000007 0.000000 0.000014 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 Se 0.000015 0.000000 0.000011 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 Se 0.000000 0.000011 0.000000 0.000000 0.000013 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 Se 0.000038 0.000000 0.000061 -0.000473 -0.000002 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Se 0.000000 0.000000 -0.000002 0.000000 -0.000026 -0.000262 21 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 22 Cd 0.000001 0.000123 -0.000010 -0.000002 0.000422 -0.000047 23 S -0.000003 0.000000 -0.000001 0.000000 0.000001 0.000000 24 Cd -0.000087 0.000000 0.000302 -0.000252 -0.000003 -0.000001 25 Se 0.000000 0.000000 -0.000003 0.000000 0.000000 0.000000 26 H 0.000000 0.000002 0.000000 0.000000 0.000000 0.000000 27 Se -0.000164 0.000000 -0.000105 -0.000073 0.000000 0.000000 28 Se 0.000000 -0.000020 0.000000 0.000000 -0.000042 -0.000030 29 H 0.000001 -0.000001 0.000001 0.000000 -0.000001 0.000000 30 Se 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 31 Cd 0.000090 0.000000 0.000393 0.000066 0.000000 0.000000 32 Cd -0.000007 0.000000 0.000008 0.000000 0.000000 0.000000 33 Cd 0.000000 0.000003 0.000000 0.000000 0.000003 -0.000001 34 Cd 0.000000 0.000348 0.000000 0.000000 0.000483 0.000107 35 Cd 0.000135 0.000000 0.000943 -0.000900 0.000000 0.000000 36 Cd 0.000000 0.000122 -0.000001 0.000000 0.000744 -0.000291 37 Se -0.002112 0.000000 0.001083 0.000004 0.000000 0.000000 38 Se 0.000000 -0.002691 0.000000 0.000000 0.000629 0.000001 39 Cd 0.001083 0.000000 -0.008240 -0.000577 0.000000 0.000000 40 Se 0.000004 0.000000 -0.000577 0.098168 0.000000 0.000000 41 Cd 0.000000 0.000629 0.000000 0.000000 -0.006958 -0.000930 42 Se 0.000000 0.000001 0.000000 0.000000 -0.000930 0.070794 43 Cd 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 Cd 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 1 Cd -0.000031 0.000011 -0.000001 -0.000005 2 C 0.000000 0.000000 0.000000 0.000000 3 Se -0.000010 0.000000 0.000000 0.000001 4 C 0.000000 0.000000 0.000000 0.000000 5 Cd -0.000007 0.000000 0.000000 -0.000001 6 C 0.000000 0.000000 0.000000 0.000000 7 Cd 0.000172 -0.000039 -0.000037 0.000025 8 C 0.000000 0.000000 0.000000 0.000000 9 Cd 0.000206 0.000004 -0.000072 0.000004 10 O 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 Se 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 Se -0.000052 0.000001 0.000000 -0.000009 15 O 0.000000 0.000000 0.000000 0.000000 16 Se -0.000051 0.000015 0.000000 -0.000015 17 O 0.000000 0.000000 0.000000 0.000000 18 Se 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 20 Se 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 Cd -0.000002 0.000000 0.000000 0.000000 23 S -0.000001 -0.000001 0.000000 -0.000001 24 Cd -0.000001 0.000000 0.000000 0.000000 25 Se 0.000805 -0.000036 -0.000484 0.000024 26 H 0.000000 0.000000 0.000000 0.000000 27 Se -0.000038 0.000000 0.000000 -0.000002 28 Se -0.000031 0.000000 0.000000 -0.000001 29 H 0.000000 0.000000 0.000000 0.000000 30 Se 0.000825 -0.000012 -0.000641 0.000012 31 Cd -0.000024 -0.000007 -0.000001 0.000000 32 Cd 0.000373 -0.000051 -0.000053 0.000493 33 Cd 0.000504 0.000105 -0.000073 0.000314 34 Cd -0.000052 0.000002 -0.000002 -0.000012 35 Cd -0.000005 0.000000 0.000000 0.000000 36 Cd -0.000003 0.000000 0.000000 0.000000 37 Se 0.000000 0.000000 0.000000 0.000000 38 Se 0.000000 0.000000 0.000000 0.000000 39 Cd 0.000000 0.000000 0.000000 0.000000 40 Se 0.000000 0.000000 0.000000 0.000000 41 Cd 0.000000 0.000000 0.000000 0.000000 42 Se 0.000000 0.000000 0.000000 0.000000 43 Cd -0.008320 0.000046 -0.002349 0.000950 44 Se 0.000046 -0.003978 0.000009 0.001363 45 Se -0.002349 0.000009 0.138642 -0.000658 46 Cd 0.000950 0.001363 -0.000658 -0.010891 Mulliken atomic spin densities: 1 1 Cd -0.026632 2 C -0.006599 3 Se -0.000022 4 C -0.032878 5 Cd -0.001161 6 C 0.020950 7 Cd -0.001830 8 C -0.014781 9 Cd -0.001883 10 O 0.027959 11 H -0.000842 12 Se 0.012450 13 O 0.027836 14 Se 0.022299 15 O 0.003547 16 Se 0.033144 17 O -0.000893 18 Se 0.013217 19 H -0.000269 20 Se 0.008767 21 H 0.000175 22 Cd 0.001277 23 S 0.583600 24 Cd -0.001684 25 Se 0.015898 26 H 0.015997 27 Se 0.014173 28 Se 0.012508 29 H -0.000921 30 Se 0.016898 31 Cd 0.000125 32 Cd -0.000937 33 Cd -0.002730 34 Cd 0.002515 35 Cd -0.003867 36 Cd -0.002346 37 Se -0.001094 38 Se -0.001497 39 Cd -0.006148 40 Se 0.095881 41 Cd -0.005652 42 Se 0.069250 43 Cd -0.007100 44 Se -0.002568 45 Se 0.134279 46 Cd -0.008411 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 40218.5152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6958 Y= -1.7091 Z= 2.9422 Tot= 3.4729 Quadrupole moment (field-independent basis, Debye-Ang): XX= -584.7790 YY= -581.3088 ZZ= -635.5212 XY= 13.3123 XZ= -10.6558 YZ= -17.9073 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.7574 YY= 19.2275 ZZ= -34.9849 XY= 13.3123 XZ= -10.6558 YZ= -17.9073 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 264.6598 YYY= 72.1626 ZZZ= -834.2470 XYY= -56.1058 XXY= -109.4776 XXZ= 184.9330 XZZ= 90.1554 YZZ= -113.3204 YYZ= 212.4003 XYZ= 98.7771 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39034.5040 YYYY= -35363.8848 ZZZZ= -27386.3955 XXXY= 494.7980 XXXZ= 2788.4643 YYYX= -14.7981 YYYZ= 658.9558 ZZZX= 110.8468 ZZZY= -959.0092 XXYY= -12225.2146 XXZZ= -11559.6742 YYZZ= -11393.0261 XXYZ= -995.6182 YYXZ= -296.1166 ZZXY= 618.0431 N-N= 5.475301506322D+03 E-N=-2.149351447665D+04 KE= 1.740444795033D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Cd(111 0.00000 0.00005 0.00002 0.00002 2 C(13) -0.00298 -3.34579 -1.19386 -1.11604 4 C(13) -0.01047 -11.77508 -4.20164 -3.92774 5 Cd(111 0.00000 0.00000 0.00000 0.00000 6 C(13) 0.01526 17.15407 6.12100 5.72198 7 Cd(111 0.00000 0.00000 0.00000 0.00000 8 C(13) -0.00042 -0.47308 -0.16881 -0.15780 9 Cd(111 0.00000 0.00000 0.00000 0.00000 10 O(17) 0.00494 -2.99713 -1.06945 -0.99973 11 H(1) -0.00043 -1.94061 -0.69246 -0.64732 13 O(17) 0.00651 -3.94863 -1.40897 -1.31712 15 O(17) 0.00027 -0.16530 -0.05898 -0.05514 17 O(17) -0.00035 0.21242 0.07580 0.07086 19 H(1) -0.00015 -0.64853 -0.23141 -0.21633 21 H(1) 0.00000 0.01844 0.00658 0.00615 22 Cd(111 0.00000 0.00000 0.00000 0.00000 23 S(33) 0.00000 0.00002 0.00001 0.00001 24 Cd(111 0.00000 0.00000 0.00000 0.00000 26 H(1) 0.00757 33.83416 12.07287 11.28586 29 H(1) -0.00019 -0.84707 -0.30225 -0.28255 31 Cd(111 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 36 Cd(111 0.00000 0.00001 0.00000 0.00000 39 Cd(111 0.00000 0.00001 0.00000 0.00000 41 Cd(111 0.00000 0.00000 0.00000 0.00000 43 Cd(111 0.00000 0.00001 0.00000 0.00000 46 Cd(111 0.00000 0.00001 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.006123 -0.003835 0.009958 2 Atom 0.003977 -0.007410 0.003433 3 Atom -0.000250 -0.000223 0.000473 4 Atom -0.005268 0.013284 -0.008016 5 Atom -0.000054 0.000253 -0.000199 6 Atom 0.022089 -0.009682 -0.012407 7 Atom 0.000263 -0.000154 -0.000109 8 Atom 0.012278 -0.011850 -0.000427 9 Atom 0.000344 -0.000288 -0.000057 10 Atom -0.028521 0.018587 0.009934 11 Atom 0.004411 0.000109 -0.004520 12 Atom 0.001321 -0.002014 0.000693 13 Atom 0.021358 -0.046769 0.025412 14 Atom -0.001055 -0.002282 0.003336 15 Atom 0.020739 -0.015867 -0.004872 16 Atom -0.003208 -0.001368 0.004576 17 Atom 0.006349 -0.007671 0.001322 18 Atom -0.000047 0.001047 -0.001000 19 Atom 0.000322 -0.001152 0.000831 20 Atom -0.000753 0.001279 -0.000526 21 Atom 0.000586 -0.000346 -0.000240 22 Atom -0.000222 -0.000246 0.000468 23 Atom -0.039199 0.108872 -0.069673 24 Atom -0.000389 -0.000169 0.000557 25 Atom -0.000002 0.000448 -0.000446 26 Atom 0.004024 0.000604 -0.004628 27 Atom 0.002109 -0.001166 -0.000942 28 Atom 0.000838 -0.000470 -0.000368 29 Atom 0.003379 -0.004147 0.000768 30 Atom 0.001679 -0.001014 -0.000664 31 Atom -0.000633 -0.000121 0.000754 32 Atom 0.000245 -0.000627 0.000382 33 Atom 0.000349 -0.000806 0.000457 34 Atom -0.000319 -0.000553 0.000873 35 Atom 0.000509 0.001424 -0.001933 36 Atom 0.000390 0.000522 -0.000911 37 Atom -0.000325 0.000163 0.000162 38 Atom -0.000046 -0.000018 0.000065 39 Atom -0.000585 -0.000708 0.001293 40 Atom 0.009814 -0.002975 -0.006839 41 Atom -0.000493 -0.000464 0.000957 42 Atom 0.002268 0.002665 -0.004933 43 Atom 0.002514 0.000705 -0.003219 44 Atom 0.000377 -0.000360 -0.000017 45 Atom -0.008643 0.018250 -0.009607 46 Atom -0.000912 -0.000587 0.001499 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002752 -0.001342 0.003113 2 Atom 0.000014 -0.003782 -0.000684 3 Atom -0.000046 -0.000076 0.000027 4 Atom -0.009225 -0.002208 0.002368 5 Atom -0.000093 0.000142 0.000070 6 Atom -0.013604 0.009215 -0.003979 7 Atom -0.000175 0.000077 -0.000259 8 Atom 0.010651 -0.010494 0.012319 9 Atom -0.000098 0.000175 0.000156 10 Atom -0.036593 0.029951 -0.065809 11 Atom -0.003979 -0.001411 0.000831 12 Atom -0.000481 0.002572 -0.000340 13 Atom 0.005840 -0.084647 -0.004850 14 Atom 0.000950 -0.003761 -0.001709 15 Atom 0.009387 0.011463 -0.000548 16 Atom -0.001401 -0.002658 0.004734 17 Atom 0.009213 -0.000901 0.004811 18 Atom 0.001688 -0.000322 -0.000791 19 Atom 0.000206 -0.000963 -0.000955 20 Atom -0.000537 0.000395 -0.000474 21 Atom 0.000240 0.000247 0.000344 22 Atom 0.000120 0.000528 0.000454 23 Atom -0.085669 0.014871 -0.030814 24 Atom -0.000078 0.000390 -0.000651 25 Atom -0.001794 -0.001462 0.001490 26 Atom 0.006767 -0.000409 -0.000388 27 Atom 0.000256 -0.000934 -0.000409 28 Atom -0.001106 -0.001044 0.000950 29 Atom -0.000376 0.004125 -0.000578 30 Atom 0.001541 -0.001958 -0.000779 31 Atom -0.000248 -0.000032 -0.000921 32 Atom -0.000182 -0.001060 -0.000339 33 Atom -0.000027 -0.000965 0.000615 34 Atom 0.000396 0.000437 0.000801 35 Atom -0.000327 0.000927 -0.001553 36 Atom 0.000227 0.001116 0.001127 37 Atom -0.000182 0.000042 -0.000378 38 Atom 0.000268 0.000279 0.000283 39 Atom 0.000199 0.000176 -0.000469 40 Atom 0.008736 0.000734 0.000491 41 Atom -0.000143 0.000215 0.000269 42 Atom -0.007747 0.000167 -0.000270 43 Atom -0.000443 -0.000699 0.000205 44 Atom -0.000140 -0.000340 0.000060 45 Atom 0.007179 0.000037 -0.000026 46 Atom 0.000113 -0.001033 0.000268 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0080 0.907 0.324 0.303 0.8193 0.5721 -0.0380 1 Cd(111 Bbb -0.0029 0.325 0.116 0.108 -0.5621 0.7883 -0.2502 Bcc 0.0108 -1.232 -0.440 -0.411 -0.1132 0.2264 0.9674 Baa -0.0075 -1.001 -0.357 -0.334 0.0220 0.9973 0.0703 2 C(13) Bbb -0.0001 -0.007 -0.003 -0.002 0.6829 -0.0664 0.7275 Bcc 0.0075 1.008 0.360 0.336 0.7302 0.0320 -0.6825 Baa -0.0099 -1.330 -0.474 -0.444 0.7692 0.2457 0.5899 4 C(13) Bbb -0.0075 -1.012 -0.361 -0.338 -0.5113 -0.3172 0.7987 Bcc 0.0175 2.342 0.836 0.781 -0.3834 0.9160 0.1184 Baa -0.0003 0.035 0.012 0.012 -0.5327 -0.1916 0.8243 5 Cd(111 Bbb 0.0000 -0.003 -0.001 -0.001 0.8115 0.1608 0.5618 Bcc 0.0003 -0.032 -0.011 -0.011 -0.2402 0.9682 0.0699 Baa -0.0153 -2.051 -0.732 -0.684 0.0750 0.6923 0.7177 6 C(13) Bbb -0.0142 -1.910 -0.682 -0.637 -0.4049 -0.6366 0.6563 Bcc 0.0295 3.961 1.413 1.321 0.9113 -0.3399 0.2326 Baa -0.0004 0.046 0.016 0.015 0.1248 0.7583 0.6398 7 Cd(111 Bbb 0.0000 -0.001 -0.001 0.000 -0.5494 -0.4842 0.6810 Bcc 0.0004 -0.044 -0.016 -0.015 0.8262 -0.4365 0.3562 Baa -0.0254 -3.413 -1.218 -1.138 -0.3638 0.7660 -0.5300 8 C(13) Bbb 0.0067 0.903 0.322 0.301 0.2208 0.6237 0.7498 Bcc 0.0187 2.510 0.896 0.837 0.9049 0.1558 -0.3961 Baa -0.0004 0.046 0.016 0.015 0.2243 0.8423 -0.4902 9 Cd(111 Bbb 0.0000 0.001 0.000 0.000 -0.2511 0.5359 0.8061 Bcc 0.0004 -0.047 -0.017 -0.016 0.9416 -0.0577 0.3317 Baa -0.0530 3.833 1.368 1.279 0.3738 0.7241 0.5796 10 O(17) Bbb -0.0449 3.246 1.158 1.083 0.8590 -0.0345 -0.5109 Bcc 0.0978 -7.080 -2.526 -2.361 -0.3500 0.6888 -0.6349 Baa -0.0048 -2.536 -0.905 -0.846 0.1227 -0.0688 0.9901 11 H(1) Bbb -0.0023 -1.207 -0.431 -0.403 0.5115 0.8593 -0.0037 Bcc 0.0070 3.743 1.336 1.249 0.8505 -0.5069 -0.1406 Baa -0.0613 4.438 1.584 1.480 0.7161 -0.0554 0.6957 13 O(17) Bbb -0.0471 3.408 1.216 1.137 0.0058 0.9973 0.0735 Bcc 0.1084 -7.845 -2.799 -2.617 -0.6979 -0.0486 0.7145 Baa -0.0191 1.379 0.492 0.460 -0.2948 0.9155 0.2737 15 O(17) Bbb -0.0078 0.565 0.201 0.188 -0.2478 -0.3498 0.9034 Bcc 0.0269 -1.943 -0.693 -0.648 0.9229 0.1985 0.3300 Baa -0.0137 0.993 0.354 0.331 -0.4091 0.8617 -0.3001 17 O(17) Bbb 0.0026 -0.188 -0.067 -0.063 -0.2678 0.2011 0.9423 Bcc 0.0111 -0.804 -0.287 -0.268 0.8723 0.4658 0.1485 Baa -0.0016 -0.830 -0.296 -0.277 0.1093 0.9069 0.4070 19 H(1) Bbb -0.0003 -0.151 -0.054 -0.050 0.8341 -0.3064 0.4587 Bcc 0.0018 0.982 0.350 0.327 -0.5406 -0.2893 0.7899 Baa -0.0006 -0.342 -0.122 -0.114 -0.0205 0.7654 -0.6432 21 H(1) Bbb -0.0001 -0.061 -0.022 -0.020 -0.4399 0.5708 0.6933 Bcc 0.0008 0.403 0.144 0.134 0.8978 0.2971 0.3251 Baa -0.0006 0.066 0.023 0.022 0.6468 0.5241 -0.5541 22 Cd(111 Bbb -0.0004 0.040 0.014 0.013 -0.6375 0.7703 -0.0155 Bcc 0.0009 -0.106 -0.038 -0.035 0.4187 0.3633 0.8323 Baa -0.0785 -3.219 -1.149 -1.074 0.9047 0.3828 -0.1873 23 S(33) Bbb -0.0748 -3.066 -1.094 -1.023 0.1103 0.2143 0.9705 Bcc 0.1533 6.286 2.243 2.097 -0.4116 0.8987 -0.1516 Baa -0.0006 0.074 0.026 0.025 -0.5981 0.6085 0.5215 24 Cd(111 Bbb -0.0004 0.044 0.016 0.015 0.7593 0.6385 0.1258 Bcc 0.0010 -0.118 -0.042 -0.039 0.2564 -0.4712 0.8439 Baa -0.0047 -2.515 -0.897 -0.839 -0.4412 0.6096 0.6586 26 H(1) Bbb -0.0046 -2.456 -0.876 -0.819 0.4289 -0.5014 0.7514 Bcc 0.0093 4.971 1.774 1.658 0.7883 0.6140 -0.0402 Baa -0.0042 -2.250 -0.803 -0.750 -0.0241 0.9906 0.1347 29 H(1) Bbb -0.0022 -1.186 -0.423 -0.396 -0.5938 -0.1226 0.7952 Bcc 0.0064 3.436 1.226 1.146 0.8043 -0.0609 0.5911 Baa -0.0009 0.102 0.036 0.034 0.6549 0.6548 0.3772 31 Cd(111 Bbb -0.0004 0.050 0.018 0.017 0.7537 -0.5304 -0.3880 Bcc 0.0013 -0.152 -0.054 -0.051 0.0540 -0.5384 0.8409 Baa -0.0011 0.120 0.043 0.040 0.5323 0.6487 0.5439 32 Cd(111 Bbb -0.0003 0.037 0.013 0.012 -0.5114 0.7584 -0.4041 Bcc 0.0014 -0.157 -0.056 -0.052 -0.6746 -0.0631 0.7355 Baa -0.0012 0.132 0.047 0.044 -0.2971 0.8205 -0.4884 33 Cd(111 Bbb -0.0003 0.035 0.012 0.012 0.7072 0.5328 0.4648 Bcc 0.0015 -0.167 -0.060 -0.056 -0.6416 0.2072 0.7385 Baa -0.0010 0.111 0.040 0.037 -0.3330 0.8915 -0.3072 34 Cd(111 Bbb -0.0004 0.050 0.018 0.017 0.8905 0.1901 -0.4134 Bcc 0.0014 -0.161 -0.057 -0.054 0.3102 0.4112 0.8572 Baa -0.0027 0.309 0.110 0.103 -0.2305 0.3256 0.9170 35 Cd(111 Bbb 0.0004 -0.050 -0.018 -0.017 0.9037 0.4211 0.0777 Bcc 0.0023 -0.259 -0.093 -0.086 -0.3608 0.8466 -0.3913 Baa -0.0019 0.215 0.077 0.072 -0.3806 -0.3619 0.8510 36 Cd(111 Bbb 0.0002 -0.026 -0.009 -0.009 0.7269 -0.6860 0.0334 Bcc 0.0017 -0.189 -0.067 -0.063 0.5717 0.6312 0.5242 Baa -0.0010 0.109 0.039 0.036 -0.5342 0.8182 0.2123 39 Cd(111 Bbb -0.0004 0.051 0.018 0.017 0.8428 0.5350 0.0588 Bcc 0.0014 -0.160 -0.057 -0.053 0.0655 -0.2103 0.9754 Baa -0.0007 0.079 0.028 0.026 0.7048 0.6799 -0.2026 41 Cd(111 Bbb -0.0003 0.038 0.014 0.013 -0.6987 0.7147 -0.0324 Bcc 0.0010 -0.117 -0.042 -0.039 0.1227 0.1644 0.9787 Baa -0.0033 0.376 0.134 0.125 0.1163 -0.0378 0.9925 43 Cd(111 Bbb 0.0006 -0.068 -0.024 -0.023 0.2294 0.9733 0.0102 Bcc 0.0027 -0.308 -0.110 -0.103 0.9664 -0.2265 -0.1218 Baa -0.0013 0.153 0.055 0.051 0.9002 -0.2577 0.3510 46 Cd(111 Bbb -0.0006 0.063 0.022 0.021 0.2712 0.9624 0.0111 Bcc 0.0019 -0.216 -0.077 -0.072 -0.3407 0.0852 0.9363 --------------------------------------------------------------------------------- 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20189 LenP2D= 50369. 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 0.005470198 -0.005176361 0.038145633 2 6 -0.122145808 0.010664560 -0.068284471 3 34 -0.001139992 0.000986539 -0.007498862 4 6 0.026111502 0.012658034 -0.041163464 5 48 -0.004357819 -0.001633861 0.014053729 6 6 0.025675972 -0.027780503 -0.021779532 7 48 0.004315163 -0.006369343 0.012313818 8 6 0.052813393 0.053191567 -0.112920375 9 48 0.004784423 0.004350756 0.013303102 10 8 0.008591465 -0.059028562 0.146640054 11 1 0.003290853 0.015291216 -0.005917204 12 34 0.005564169 -0.000008601 0.006747330 13 8 0.137053760 -0.017260263 0.038140330 14 34 -0.003323787 0.003846221 -0.007706457 15 8 -0.063568526 -0.012047888 0.047546201 16 34 -0.003860269 -0.003154867 -0.007791169 17 8 -0.041268341 0.037616958 0.009488799 18 34 0.034358875 0.001551467 0.004152315 19 1 -0.013694656 0.001193794 -0.027378996 20 34 0.034000875 -0.003214445 0.004237776 21 1 0.014972696 -0.009003816 -0.018702958 22 48 0.009451907 0.018531464 -0.003562739 23 16 -0.042023626 0.024410141 -0.010740399 24 48 0.008792584 -0.018491603 -0.006383630 25 34 -0.016776220 0.026258859 0.014757566 26 1 0.000215212 -0.020083604 -0.000920805 27 34 -0.012079695 0.029030765 0.015250312 28 34 -0.013349825 -0.031204632 0.008843547 29 1 0.005370176 -0.002283909 0.009976752 30 34 -0.017630087 -0.028482811 0.009484872 31 48 -0.021266606 -0.000715275 -0.001358264 32 48 0.011227602 0.017826359 -0.004014814 33 48 0.010648319 -0.017341113 -0.007397945 34 48 -0.020948289 0.001732430 -0.000902649 35 48 -0.000860330 -0.008952232 0.022148804 36 48 -0.000229835 0.006550516 0.024737000 37 34 0.011238605 0.031624831 -0.031848028 38 34 0.010228242 -0.025649362 -0.036748844 39 48 0.008230262 0.011727087 0.000432479 40 34 0.007407127 0.014977115 -0.003485695 41 48 0.008184290 -0.013378758 -0.002408728 42 34 0.006937543 -0.014784926 -0.006290418 43 48 0.011466158 -0.001952599 0.020649169 44 34 -0.037390936 0.003790050 -0.026823824 45 34 -0.017107445 0.000967815 -0.000654719 46 48 -0.013379278 -0.000779211 0.001635402 ------------------------------------------------------------------- Cartesian Forces: Max 0.146640054 RMS 0.030070940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.151979933 RMS 0.020890996 Search for a local minimum. Step number 1 out of a maximum of 276 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 0.00233 0.00234 0.00245 0.00498 Eigenvalues --- 0.00509 0.00642 0.00857 0.00864 0.01060 Eigenvalues --- 0.01108 0.01292 0.01300 0.01430 0.01461 Eigenvalues --- 0.01531 0.01623 0.01688 0.01691 0.01989 Eigenvalues --- 0.01998 0.02577 0.03062 0.03098 0.03679 Eigenvalues --- 0.03716 0.03818 0.03829 0.04124 0.04260 Eigenvalues --- 0.04308 0.04361 0.04549 0.04750 0.04778 Eigenvalues --- 0.05078 0.05345 0.05408 0.06248 0.06623 Eigenvalues --- 0.06670 0.07247 0.07334 0.07390 0.07428 Eigenvalues --- 0.07513 0.07559 0.07873 0.07906 0.07957 Eigenvalues --- 0.08390 0.08472 0.08543 0.08582 0.08638 Eigenvalues --- 0.08653 0.08657 0.08803 0.08840 0.08852 Eigenvalues --- 0.08864 0.09043 0.09059 0.09323 0.09331 Eigenvalues --- 0.09352 0.09446 0.09477 0.09497 0.09612 Eigenvalues --- 0.09613 0.09665 0.09739 0.09951 0.09960 Eigenvalues --- 0.10303 0.10318 0.10351 0.10359 0.10373 Eigenvalues --- 0.10719 0.11140 0.11309 0.11336 0.11401 Eigenvalues --- 0.11589 0.11617 0.11692 0.11894 0.11926 Eigenvalues --- 0.12367 0.12452 0.12473 0.12646 0.12763 Eigenvalues --- 0.14100 0.14241 0.14427 0.15307 0.15368 Eigenvalues --- 0.15559 0.15659 0.15853 0.16000 0.16000 Eigenvalues --- 0.16121 0.17092 0.17216 0.17437 0.17513 Eigenvalues --- 0.19048 0.19106 0.19743 0.21979 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.27807 Eigenvalues --- 0.28495 0.28502 0.28574 0.37238 0.37251 Eigenvalues --- 0.37290 0.40961 0.40962 0.40972 0.41040 Eigenvalues --- 0.55330 0.55536 RFO step: Lambda=-3.14801813D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.422 Iteration 1 RMS(Cart)= 0.10124154 RMS(Int)= 0.00361847 Iteration 2 RMS(Cart)= 0.00637492 RMS(Int)= 0.00021195 Iteration 3 RMS(Cart)= 0.00001427 RMS(Int)= 0.00021177 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.18273 0.01906 0.00000 0.01996 0.01995 5.20268 R2 5.17840 0.01360 0.00000 0.01440 0.01439 5.19279 R3 5.17690 0.01465 0.00000 0.01552 0.01551 5.19241 R4 4.57328 0.05706 0.00000 0.05576 0.05576 4.62904 R5 2.90900 0.02022 0.00000 0.01420 0.01420 2.92320 R6 2.70254 -0.14318 0.00000 -0.08337 -0.08337 2.61917 R7 2.70164 -0.07130 0.00000 -0.04148 -0.04148 2.66016 R8 4.79015 0.02388 0.00000 0.02449 0.02450 4.81465 R9 4.78976 0.02440 0.00000 0.02494 0.02495 4.81471 R10 4.78663 0.02455 0.00000 0.02508 0.02509 4.81173 R11 2.91055 0.06660 0.00000 0.04684 0.04684 2.95739 R12 3.36263 0.05633 0.00000 0.04008 0.04008 3.40272 R13 2.02170 0.01954 0.00000 0.01199 0.01199 2.03369 R14 4.73047 0.02729 0.00000 0.02787 0.02788 4.75835 R15 4.73311 0.02702 0.00000 0.02760 0.02761 4.76072 R16 2.91069 0.00076 0.00000 0.00054 0.00054 2.91122 R17 2.02189 0.01607 0.00000 0.00987 0.00987 2.03175 R18 2.02111 0.01111 0.00000 0.00682 0.00682 2.02793 R19 4.74609 0.02556 0.00000 0.02614 0.02615 4.77224 R20 4.74085 0.02692 0.00000 0.02731 0.02732 4.76817 R21 2.70266 -0.15198 0.00000 -0.08851 -0.08851 2.61416 R22 2.70268 -0.03885 0.00000 -0.02263 -0.02263 2.68005 R23 4.73122 0.02755 0.00000 0.02792 0.02793 4.75915 R24 4.73568 0.02619 0.00000 0.02676 0.02677 4.76245 R25 4.97564 0.00848 0.00000 0.00849 0.00848 4.98412 R26 4.97378 0.00817 0.00000 0.00815 0.00814 4.98193 R27 4.95325 0.01029 0.00000 0.01044 0.01043 4.96368 R28 4.95753 0.00926 0.00000 0.00944 0.00943 4.96695 R29 1.81358 0.02823 0.00000 0.01369 0.01369 1.82727 R30 4.96736 0.00910 0.00000 0.00921 0.00919 4.97655 R31 4.95912 0.01054 0.00000 0.01065 0.01063 4.96975 R32 1.81540 0.02366 0.00000 0.01150 0.01150 1.82690 R33 4.88699 0.01765 0.00000 0.01875 0.01875 4.90575 R34 4.84529 0.02475 0.00000 0.02565 0.02565 4.87094 R35 4.88540 0.01804 0.00000 0.01913 0.01914 4.90453 R36 4.84919 0.02442 0.00000 0.02535 0.02535 4.87454 R37 4.81773 0.02884 0.00000 0.02950 0.02950 4.84723 R38 4.81284 0.02880 0.00000 0.02941 0.02941 4.84225 R39 4.89088 0.01862 0.00000 0.01970 0.01971 4.91059 R40 4.84920 0.02470 0.00000 0.02540 0.02540 4.87460 R41 4.88246 0.02121 0.00000 0.02185 0.02186 4.90431 R42 4.85020 0.02445 0.00000 0.02528 0.02529 4.87549 R43 4.88733 0.02069 0.00000 0.02134 0.02135 4.90868 R44 4.84554 0.02490 0.00000 0.02577 0.02578 4.87132 R45 4.88441 0.01850 0.00000 0.01960 0.01961 4.90402 R46 4.84435 0.02531 0.00000 0.02603 0.02603 4.87038 R47 4.81383 0.02781 0.00000 0.02878 0.02878 4.84261 R48 4.81504 0.02852 0.00000 0.02922 0.02921 4.84426 R49 4.81504 0.02860 0.00000 0.02929 0.02928 4.84433 R50 4.81717 0.02783 0.00000 0.02877 0.02877 4.84594 R51 5.46863 0.01631 0.00000 0.01908 0.01909 5.48773 R52 4.84646 0.01506 0.00000 0.01557 0.01558 4.86204 R53 5.41054 0.01762 0.00000 0.02042 0.02043 5.43096 R54 4.83963 0.01549 0.00000 0.01602 0.01603 4.85566 R55 4.89977 0.01153 0.00000 0.01151 0.01150 4.91126 R56 4.90126 0.01205 0.00000 0.01201 0.01200 4.91326 R57 4.88571 -0.00134 0.00000 -0.00221 -0.00223 4.88348 R58 4.88407 -0.00147 0.00000 -0.00238 -0.00240 4.88167 R59 4.84676 0.01524 0.00000 0.01575 0.01576 4.86252 R60 5.47857 0.01554 0.00000 0.01837 0.01838 5.49695 R61 4.89963 0.01066 0.00000 0.01066 0.01065 4.91028 R62 4.88758 -0.00095 0.00000 -0.00178 -0.00180 4.88578 A1 1.99423 -0.00076 0.00000 -0.00084 -0.00084 1.99339 A2 1.98495 -0.00083 0.00000 -0.00082 -0.00082 1.98413 A3 1.88127 0.01836 0.00000 0.01911 0.01913 1.90040 A4 2.00675 0.00104 0.00000 0.00071 0.00070 2.00745 A5 1.74986 -0.00884 0.00000 -0.00901 -0.00903 1.74083 A6 1.81554 -0.00895 0.00000 -0.00905 -0.00907 1.80646 A7 2.09506 -0.02695 0.00000 -0.02013 -0.02014 2.07493 A8 2.09375 0.06430 0.00000 0.04803 0.04802 2.14177 A9 2.09437 -0.03735 0.00000 -0.02790 -0.02791 2.06646 A10 2.02849 0.00072 0.00000 0.00108 0.00108 2.02957 A11 2.02380 0.00049 0.00000 0.00092 0.00092 2.02472 A12 2.02458 0.00214 0.00000 0.00207 0.00206 2.02664 A13 1.90983 0.12939 0.00000 0.10958 0.10975 2.01959 A14 1.91009 -0.06284 0.00000 -0.05265 -0.05264 1.85745 A15 1.91195 -0.02949 0.00000 -0.02402 -0.02495 1.88700 A16 1.91324 -0.02969 0.00000 -0.02230 -0.02120 1.89203 A17 1.90955 -0.02670 0.00000 -0.01908 -0.01940 1.89015 A18 1.90914 0.01923 0.00000 0.00838 0.00718 1.91632 A19 2.05923 0.00001 0.00000 -0.00019 -0.00019 2.05904 A20 2.06746 0.00027 0.00000 -0.00001 -0.00001 2.06745 A21 2.08875 -0.00248 0.00000 -0.00224 -0.00226 2.08649 A22 1.90915 0.13456 0.00000 0.10775 0.10783 2.01699 A23 1.91190 -0.01641 0.00000 -0.00570 -0.00670 1.90520 A24 1.91066 -0.05179 0.00000 -0.04511 -0.04391 1.86675 A25 1.91108 -0.03244 0.00000 -0.02046 -0.02218 1.88890 A26 1.91106 -0.05228 0.00000 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D205 -0.90130 0.00129 0.00000 0.00123 0.00123 -0.90007 D206 1.02946 0.00223 0.00000 0.00192 0.00192 1.03138 D207 -0.98690 -0.00224 0.00000 -0.00209 -0.00209 -0.98899 D208 -0.77765 0.00022 0.00000 0.00035 0.00035 -0.77730 D209 -0.86958 0.00096 0.00000 0.00105 0.00105 -0.86853 D210 0.74481 -0.00031 0.00000 -0.00030 -0.00030 0.74451 D211 0.65288 0.00043 0.00000 0.00040 0.00040 0.65328 Item Value Threshold Converged? Maximum Force 0.151980 0.000450 NO RMS Force 0.020891 0.000300 NO Maximum Displacement 1.015045 0.001800 NO RMS Displacement 0.100206 0.001200 NO Predicted change in Energy=-1.221414D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.255130 0.260399 -4.440557 2 6 0 -5.099575 0.053949 -9.352600 3 34 0 -4.694953 -0.111200 -0.186695 4 6 0 -4.578326 -0.172952 -7.913960 5 48 0 -2.153613 -0.178265 -0.018160 6 6 0 -3.170586 0.433498 -7.598266 7 48 0 -5.827540 2.001903 0.675577 8 6 0 -2.001339 -0.134829 -8.424805 9 48 0 -5.903359 -2.302471 0.283950 10 8 0 -1.569113 0.452331 -9.600426 11 1 0 -3.202917 1.497563 -7.748883 12 34 0 -2.519761 0.168829 -4.141986 13 8 0 -6.466119 0.153133 -9.561708 14 34 0 -6.428563 2.512777 -3.391349 15 8 0 -4.242955 0.154937 -10.465081 16 34 0 -6.512897 -2.102110 -3.818905 17 8 0 -1.328802 -1.285097 -7.939080 18 34 0 -0.900292 1.998493 -0.195037 19 1 0 -4.700974 -0.167819 -11.253142 20 34 0 -0.971955 -2.338890 -0.549262 21 1 0 -0.968813 -1.786513 -8.683122 22 48 0 -1.824450 -2.099027 -2.988863 23 16 0 -5.783633 0.583360 -6.810544 24 48 0 -1.769924 2.196391 -2.633036 25 34 0 -8.349872 2.018309 0.798171 26 1 0 -4.536830 -1.233582 -7.736446 27 34 0 -4.547533 4.170595 0.517670 28 34 0 -4.709572 -4.455819 -0.245639 29 1 0 -2.960058 0.216476 -6.568610 30 34 0 -8.420396 -2.265523 0.404258 31 48 0 -4.641265 3.905069 -2.062260 32 48 0 -8.381432 1.785062 -1.789721 33 48 0 -8.443689 -1.592720 -2.101997 34 48 0 -4.774565 -3.759193 -2.747200 35 48 0 -1.982943 4.118181 0.794293 36 48 0 -2.152426 -4.548199 0.066570 37 34 0 -2.401109 4.641981 -3.065039 38 34 0 -2.544780 -4.411729 -3.832652 39 48 0 -1.248985 6.071352 -1.225491 40 34 0 -0.556983 6.208380 1.260588 41 48 0 -1.515491 -6.170850 -2.218350 42 34 0 -0.846462 -6.756611 0.207049 43 48 0 -9.570557 -0.177385 1.383677 44 34 0 -10.262859 0.177762 -2.459195 45 34 0 -12.024581 -0.277787 2.150944 46 48 0 -11.851022 0.065843 -0.405678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.918840 0.000000 3 Se 4.306648 9.176317 0.000000 4 C 3.565163 1.546890 7.728392 0.000000 5 Cd 5.419356 9.791035 2.547805 8.259716 0.000000 6 C 3.787666 2.634908 7.586288 1.564984 7.672450 7 Cd 5.434640 10.241523 2.547836 8.948222 4.328065 8 C 5.159224 3.239677 8.667327 2.627409 8.408135 9 Cd 5.413822 9.952984 2.546256 8.572998 4.320198 10 O 6.344116 3.561501 9.935128 3.505782 9.620764 11 H 4.084994 2.872845 7.874069 2.170166 7.979568 12 Se 2.753139 5.815422 4.522631 4.310718 4.154573 13 O 5.263477 1.386004 9.544515 2.526889 10.477922 14 Se 2.747906 6.583962 4.490040 5.575888 6.074150 15 O 6.109870 1.407697 10.291760 2.593877 10.659011 16 Se 2.747704 6.104740 4.523449 4.922773 6.095096 17 O 5.481266 4.243797 8.532788 3.434662 8.040296 18 Se 6.325348 10.260419 4.341696 8.821842 2.518011 19 H 6.848487 1.954514 11.066593 3.341437 11.520155 20 Se 6.343821 10.013076 4.353708 8.481508 2.519263 21 H 6.368809 4.571509 9.427622 4.027874 8.892231 22 Cd 4.409521 7.473881 4.476984 5.962398 3.552850 23 S 2.449583 2.685193 6.748556 1.800639 7.739095 24 Cd 4.377426 7.799306 4.457057 6.433434 3.552997 25 Se 6.333398 10.837955 4.343179 9.743070 6.624572 26 H 3.689285 2.141581 7.634362 1.076183 8.146493 27 Se 6.354080 10.708583 4.341846 9.484710 4.993050 28 Se 6.335431 10.169899 4.345044 8.784266 4.988200 29 H 3.130159 3.514904 6.621636 2.140190 6.611699 30 Se 6.314382 10.564283 4.343876 9.398569 6.618734 31 Cd 4.395082 8.257737 4.432950 7.132784 5.200036 32 Cd 4.373247 8.424041 4.444731 7.470190 6.766004 33 Cd 4.366900 8.152659 4.462769 7.122899 6.775553 34 Cd 4.388112 7.633937 4.457620 6.292460 5.209615 35 Cd 7.279653 11.366213 5.119082 10.049055 4.375918 36 Cd 7.284475 10.889730 5.120112 9.418951 4.370756 37 Se 5.407008 8.238032 6.011597 7.171882 5.707845 38 Se 5.435469 7.545799 6.034135 6.225722 5.711880 39 Cd 7.755837 10.820632 7.153862 9.737117 6.429130 40 Se 9.484414 13.082504 7.691197 11.877076 6.706241 41 Cd 7.764282 10.123799 7.138345 8.820188 6.415537 42 Se 9.501317 12.484374 7.689435 11.100548 6.710738 43 Cd 7.261973 11.632318 5.122691 10.553125 7.548258 44 Se 5.386090 8.613585 6.020742 7.886151 8.476159 45 Se 9.463772 13.431205 7.695178 12.520383 10.106974 46 Cd 7.734590 11.208460 7.161608 10.455785 9.708218 6 7 8 9 10 6 C 0.000000 7 Cd 8.830389 0.000000 8 C 1.540552 10.100613 0.000000 9 Cd 8.779687 4.322817 9.786054 0.000000 10 O 2.563926 11.230833 1.383352 11.138919 0.000000 11 H 1.075157 8.838243 2.136670 9.287575 2.681424 12 Se 3.526967 6.124579 4.324755 6.094667 5.547853 13 O 3.846329 10.422463 4.616247 10.162858 4.906290 14 Se 5.712789 4.142717 7.207344 6.080318 8.149376 15 O 3.073466 11.403353 3.044919 11.150671 2.825863 16 Se 5.646585 6.124786 6.740821 4.152722 8.024472 17 O 2.542026 10.259402 1.418221 9.464664 2.415880 18 Se 7.900079 5.003575 8.572774 6.615013 9.555066 19 H 4.007716 12.176665 3.910065 11.794362 3.595081 20 Se 7.887242 6.627173 8.242675 5.001431 9.490579 21 H 3.309558 11.204668 1.964917 10.248139 2.492836 22 Cd 5.428846 6.802240 5.782632 5.233564 7.091361 23 S 2.733309 7.619462 4.174612 7.659909 5.055966 24 Cd 5.451895 5.239179 6.247617 6.770071 7.185165 25 Se 9.991835 2.525362 11.401892 4.991892 12.512465 26 H 2.159832 9.104748 2.847773 8.205893 3.888968 27 Se 9.040480 2.523208 10.246347 6.617663 11.183574 28 Se 8.962981 6.618207 9.638684 2.518433 11.021091 29 H 1.073132 7.993025 2.118494 7.871829 3.343989 30 Se 9.944124 5.000743 11.121893 2.520181 12.426605 31 Cd 6.697914 3.539074 7.985734 6.755082 8.842141 32 Cd 7.919522 3.556273 9.402973 5.210459 10.449448 33 Cd 7.881633 5.242182 9.143698 3.556652 10.376342 34 Cd 6.609407 6.783390 7.284367 3.547406 8.659017 35 Cd 9.242426 4.390177 10.152842 7.540217 11.029954 36 Cd 9.198025 7.535329 9.571003 4.377219 10.899375 37 Se 6.233263 5.718623 7.190606 8.467992 7.807475 38 Se 6.168283 8.499136 6.298815 5.716243 7.607774 39 Cd 8.722970 6.413864 9.534822 9.698583 10.090362 40 Se 10.893093 6.768712 11.667446 10.098126 12.333618 41 Cd 8.677572 9.683103 8.671198 6.362331 9.917885 42 Se 10.863801 10.086735 10.940322 6.739250 12.193344 43 Cd 11.045727 4.388721 12.389559 4.378781 13.604049 44 Se 8.762179 5.729428 10.195043 5.716786 11.254056 45 Se 13.188868 6.765871 14.571626 6.712255 15.746256 46 Cd 11.279116 6.418705 12.702870 6.438881 13.798928 11 12 13 14 15 11 H 0.000000 12 Se 3.904093 0.000000 13 O 3.967658 6.704281 0.000000 14 Se 5.515755 4.619120 6.606260 0.000000 15 O 3.203444 6.553710 2.399697 7.770069 0.000000 16 Se 6.273622 4.605071 6.169936 4.635418 7.376893 17 O 3.360309 4.236769 5.576150 7.817498 4.116632 18 Se 7.912876 4.642064 11.050716 6.406456 10.956546 19 H 4.159026 7.445775 2.465704 8.483982 0.966950 20 Se 8.457547 4.646722 10.845285 7.835222 10.735086 21 H 4.080340 5.181769 5.895296 8.734737 4.202928 22 Cd 6.123187 2.637484 8.355814 6.529057 8.174555 23 S 2.894191 4.236260 2.867017 3.978628 3.989095 24 Cd 5.358519 2.636322 8.616011 4.730545 8.463116 25 Se 9.990718 7.862309 10.693666 4.635515 12.132590 26 H 3.039511 4.353788 2.996117 6.041004 3.075678 27 Se 8.791416 6.468259 11.018840 4.644035 11.697824 28 Se 9.695949 6.431497 10.541207 7.836565 11.221131 29 H 1.758752 2.466705 4.610327 5.234359 4.102694 30 Se 10.385404 7.836574 10.439808 6.419204 11.893366 31 Cd 6.340553 4.773418 8.581890 2.626668 9.210295 32 Cd 7.900081 6.519550 8.169174 2.628398 9.749162 33 Cd 8.300775 6.508266 7.912400 4.751660 9.520590 34 Cd 7.424311 4.739085 8.037735 6.518301 8.669989 35 Cd 9.018971 6.344478 11.961072 6.313513 12.148599 36 Cd 9.936603 6.332238 11.550507 8.949856 11.722007 37 Se 5.698128 4.602497 8.881484 4.567315 8.847970 38 Se 7.119672 4.591059 8.308848 7.951559 8.229662 39 Cd 8.203173 6.705265 11.477644 6.646986 11.372679 40 Se 10.505396 8.337654 13.737030 8.353050 13.701163 41 Cd 9.604101 6.700781 10.882389 10.045874 10.745380 42 Se 11.703893 8.347201 13.219445 11.403064 13.160547 43 Cd 11.258594 8.964738 11.381925 6.317434 12.995646 44 Se 8.919947 7.923851 8.053665 4.585088 10.016684 45 Se 13.378348 11.407981 12.971831 8.355817 14.829195 46 Cd 11.435130 10.052016 10.622508 6.656184 12.612779 16 17 18 19 20 16 Se 0.000000 17 O 6.672196 0.000000 18 Se 7.838922 8.422339 0.000000 19 H 7.892555 4.858277 11.892005 0.000000 20 Se 6.438064 7.473101 4.352414 11.540892 0.000000 21 H 7.382214 0.966752 9.294007 4.811881 8.152596 22 Cd 4.761356 5.041112 5.044720 8.961153 2.595368 23 S 4.085766 4.960872 8.343534 4.633908 8.419943 24 Cd 6.509930 6.361561 2.596009 9.406740 5.054468 25 Se 6.455208 11.685353 7.515524 12.779974 8.673777 26 H 4.472841 3.214834 8.974607 3.678307 8.098497 27 Se 7.874983 10.566051 4.304456 12.545811 7.503099 28 Se 4.643291 8.981766 7.494753 11.813218 4.306200 29 H 5.055629 2.606512 6.931137 5.012316 6.834837 30 Se 4.636848 10.993781 8.665619 12.414888 7.509584 31 Cd 6.532611 8.511595 4.595262 10.053073 7.398650 32 Cd 4.766458 9.847847 7.652191 10.340012 8.570068 33 Cd 2.633479 9.208029 8.569490 9.989079 7.667762 34 Cd 2.629881 6.704481 7.394220 9.233333 4.616063 35 Cd 8.971850 10.290536 2.577593 13.072803 6.672406 36 Cd 6.331980 8.684275 6.670492 12.402367 2.579497 37 Se 7.934599 7.748314 4.180597 9.770802 7.556730 38 Se 4.591348 5.302564 7.551657 8.816100 4.189402 39 Cd 10.061811 9.959718 4.215637 12.304359 8.441931 40 Se 11.416585 11.890408 4.467645 14.643156 8.746633 41 Cd 6.640067 7.525436 8.438628 11.305359 4.214879 42 Se 8.365475 9.824945 8.764498 13.769728 4.483750 43 Cd 6.334091 12.492691 9.077460 13.542603 9.074376 44 Se 4.594436 10.582366 9.803017 10.410931 9.813372 45 Se 8.327419 14.738485 11.594606 15.274712 11.562863 46 Cd 6.696695 13.011314 11.121960 12.994047 11.142596 21 22 23 24 25 21 H 0.000000 22 Cd 5.766661 0.000000 23 S 5.683779 6.121730 0.000000 24 Cd 7.287582 4.310476 6.013593 0.000000 25 Se 12.603635 8.595069 8.157033 7.422978 0.000000 26 H 3.732650 5.535842 2.390208 6.742795 9.897159 27 Se 11.530349 7.682389 8.252206 4.641071 4.378219 28 Se 9.607788 4.626410 8.345352 7.654613 7.500377 29 H 3.528198 4.412001 2.857572 4.563466 9.304093 30 Se 11.761633 7.419400 8.192803 8.565198 4.302482 31 Cd 9.471897 6.696432 5.906348 3.389685 5.049326 32 Cd 10.734153 7.714798 5.779386 6.677755 2.598573 33 Cd 9.961051 6.697552 5.829377 7.692757 4.632419 34 Cd 7.321912 3.393779 6.032144 6.671574 7.663681 35 Cd 11.212282 7.279496 9.207266 3.935129 6.704272 36 Cd 9.251214 3.929590 9.317363 7.274867 9.058841 37 Se 8.656782 6.766057 6.476316 2.562407 7.562791 38 Se 5.736069 2.565043 6.656495 6.760675 9.822881 39 Cd 10.837011 8.378289 9.048420 4.155463 8.422883 40 Se 12.765786 9.416863 11.140103 5.720803 8.860003 41 Cd 7.830360 4.155585 9.215457 8.381374 11.084696 42 Se 10.185872 5.732661 11.291477 9.437962 11.560701 43 Cd 13.338655 9.100218 9.058961 9.089481 2.579527 44 Se 11.356713 8.756201 6.257971 8.731267 4.202091 45 Se 15.552596 11.566209 10.954417 11.583006 4.539333 46 Cd 13.797455 10.577885 8.837609 10.541769 4.185621 26 27 28 29 30 26 H 0.000000 27 Se 9.865884 0.000000 28 Se 8.156276 8.661635 0.000000 29 H 2.439820 8.268645 8.054259 0.000000 30 Se 9.078439 7.512359 4.357749 9.197635 0.000000 31 Cd 7.655914 2.595251 8.556239 6.061301 7.644720 32 Cd 7.697838 5.070858 7.403739 7.395237 4.606767 33 Cd 6.865824 7.433605 5.058363 7.300276 2.595096 34 Cd 5.597125 8.578604 2.597559 5.805304 5.045277 35 Cd 10.389284 2.579998 9.057011 8.389898 9.074392 36 Cd 8.806766 9.053032 2.577791 8.208532 6.679228 37 Se 7.804203 4.202992 9.800407 5.672083 9.797011 38 Se 5.413732 9.828153 4.189860 5.392421 7.555161 39 Cd 10.323009 4.187112 11.124617 8.109023 11.117045 40 Se 12.335664 4.541914 11.542871 10.147612 11.591962 41 Cd 7.997155 11.118659 4.127357 7.861900 8.355081 42 Se 10.354795 11.541154 4.519092 9.949914 8.807567 43 Cd 10.470463 6.699677 6.677487 10.348559 2.577295 44 Se 7.913828 7.580857 7.563656 8.379719 4.190904 45 Se 12.439471 8.852228 8.758363 12.587315 4.471259 46 Cd 10.436765 8.428672 8.454073 10.819134 4.226164 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.307848 0.000000 33 Cd 6.684736 3.392758 0.000000 34 Cd 7.695962 6.683189 4.309567 0.000000 35 Cd 3.907939 7.284314 9.096380 9.076803 0.000000 36 Cd 9.065538 9.075050 7.281314 3.926250 8.698532 37 Se 2.562596 6.749272 8.735658 8.735791 3.917100 38 Se 8.757777 8.754444 6.763069 2.564362 9.720270 39 Cd 4.111025 8.340410 10.548461 10.553906 2.903980 40 Se 5.746993 9.491688 11.591561 11.541356 2.572883 41 Cd 10.550781 10.517671 8.304983 4.088684 10.731202 42 Se 11.542171 11.563868 9.471818 5.756917 10.949774 43 Cd 7.269032 3.916079 3.927203 7.272896 8.739059 44 Se 6.756678 2.563470 2.563508 6.760468 9.729805 45 Se 9.474214 5.749498 5.713085 9.416726 11.045340 46 Cd 8.334538 4.112097 4.151897 8.377939 10.735006 36 37 38 39 40 36 Cd 0.000000 37 Se 9.712272 0.000000 38 Se 3.921287 9.087328 0.000000 39 Cd 10.735944 2.598928 10.879860 0.000000 40 Se 10.939612 4.956355 11.944838 2.584228 0.000000 41 Cd 2.873942 10.882027 2.599983 12.285288 12.894460 42 Se 2.569506 11.960409 4.970105 12.913978 13.010947 43 Cd 8.710192 9.716910 9.721177 10.728608 11.047066 44 Se 9.720767 9.061093 9.083972 10.840035 12.017037 45 Se 10.956299 12.000908 11.948201 12.954743 13.204882 46 Cd 10.750589 10.831163 10.881127 12.212347 12.963893 41 42 43 44 45 41 Cd 0.000000 42 Se 2.583269 0.000000 43 Cd 10.666785 10.990018 0.000000 44 Se 10.811074 11.994287 3.920852 0.000000 45 Se 12.816392 13.065383 2.573134 4.956266 0.000000 46 Cd 12.206774 12.962317 2.908861 2.598407 2.585444 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.239795 -0.026083 2.940373 2 6 0 -1.695157 -0.569438 7.607457 3 34 0 0.268067 0.038733 -1.335734 4 6 0 -1.855893 -0.583128 6.069002 5 48 0 -2.117387 0.471843 -2.118890 6 6 0 -3.012866 0.303430 5.499262 7 48 0 1.919795 1.955221 -1.636298 8 6 0 -4.433892 -0.091582 5.944180 9 48 0 1.176218 -2.301259 -1.763663 10 8 0 -5.052412 0.476883 7.043244 11 1 0 -2.844584 1.327196 5.781304 12 34 0 -2.780226 0.429976 1.982252 13 8 0 -0.432671 -0.749510 8.150329 14 34 0 1.522354 2.033015 2.486577 15 8 0 -2.781780 -0.390826 8.484359 16 34 0 0.726045 -2.531686 2.358151 17 8 0 -5.138762 -1.051961 5.174647 18 34 0 -2.994543 2.828414 -1.986416 19 1 0 -2.603792 -0.853809 9.314396 20 34 0 -3.737857 -1.456751 -2.154804 21 1 0 -5.757319 -1.530024 5.743374 22 48 0 -3.519228 -1.569338 0.428887 23 16 0 -0.297604 0.009872 5.389010 24 48 0 -2.766156 2.671602 0.594769 25 34 0 4.354212 1.498162 -1.144197 26 1 0 -2.025355 -1.599749 5.759269 27 34 0 1.020826 4.310434 -1.529502 28 34 0 -0.454192 -4.220298 -1.803073 29 1 0 -2.982322 0.209089 4.430721 30 34 0 3.608414 -2.737375 -1.268142 31 48 0 0.397287 3.837764 0.944990 32 48 0 3.674811 1.068370 1.326892 33 48 0 3.092644 -2.272731 1.232380 34 48 0 -0.925116 -3.739960 0.705876 35 48 0 -1.356305 4.770495 -2.420559 36 48 0 -2.821649 -3.798085 -2.731453 37 34 0 -1.871778 4.911589 1.459911 38 34 0 -3.436289 -4.034120 1.134165 39 48 0 -2.254045 6.669714 -0.415534 40 34 0 -2.245386 7.123958 -2.959511 41 48 0 -4.289120 -5.436862 -0.881998 42 34 0 -4.394261 -5.698940 -3.449786 43 48 0 5.303081 -0.839830 -1.680297 44 34 0 5.024721 -0.914967 2.229939 45 34 0 7.820211 -1.349438 -1.839587 46 48 0 7.049469 -1.173091 0.621993 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0098890 0.0096809 0.0071999 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5433.3902739276 Hartrees. Warning! Se atom 3 may be hypervalent but has no d functions. Warning! Se atom 12 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 16 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 20 may be hypervalent but has no d functions. Warning! Se atom 25 may be hypervalent but has no d functions. Warning! Se atom 27 may be hypervalent but has no d functions. Warning! Se atom 28 may be hypervalent but has no d functions. Warning! Se atom 30 may be hypervalent but has no d functions. Warning! Se atom 37 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20118 LenP2D= 49970. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 14 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 3 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -1384.14367225 A.U. after 26 cycles Convg = 0.8753D-08 -V/T = 2.1928 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20118 LenP2D= 49970. 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 0.005916553 -0.005168286 0.033188104 2 6 -0.112966609 0.010602007 -0.037280542 3 34 -0.000894848 0.000854044 -0.006180303 4 6 0.027896704 0.011153935 -0.037159746 5 48 -0.004184858 -0.001442523 0.012876350 6 6 0.015519122 -0.020316486 -0.019991280 7 48 0.003984508 -0.005897194 0.011375645 8 6 0.041385906 0.046868947 -0.101898357 9 48 0.004337439 0.004025090 0.012216223 10 8 -0.035733121 -0.056708156 0.109183213 11 1 0.001878065 0.012010937 -0.003216779 12 34 0.003378509 0.000468210 -0.000476462 13 8 0.121068354 -0.014701031 0.014238990 14 34 -0.002688849 0.003140947 -0.007707753 15 8 -0.003882885 -0.011750541 0.050829883 16 34 -0.003365022 -0.002610687 -0.007344294 17 8 -0.037210932 0.025623120 0.006082161 18 34 0.031111680 0.000939530 0.004064760 19 1 -0.011468331 0.003863774 -0.016808438 20 34 0.030776188 -0.002504095 0.004205741 21 1 0.015218855 -0.004080871 -0.011950668 22 48 0.008666562 0.016320887 -0.002815685 23 16 -0.032086228 0.020173728 -0.005383917 24 48 0.008172087 -0.016444271 -0.005268432 25 34 -0.015191264 0.024178472 0.012805386 26 1 -0.000852619 -0.015424808 -0.000699633 27 34 -0.011527667 0.026288891 0.013161371 28 34 -0.012695655 -0.027972210 0.007716313 29 1 0.004169111 -0.000511018 0.012342512 30 34 -0.016070750 -0.025883007 0.008325741 31 48 -0.018841483 -0.000378350 -0.001007302 32 48 0.009863110 0.015887848 -0.003103901 33 48 0.009483585 -0.015758332 -0.006068793 34 48 -0.018709340 0.001403849 -0.000657375 35 48 -0.001518241 -0.009023925 0.020866420 36 48 -0.000933665 0.006879791 0.023381385 37 34 0.010416264 0.028236821 -0.029436822 38 34 0.009479990 -0.023041216 -0.033616500 39 48 0.007641765 0.010848873 0.000108777 40 34 0.006640769 0.013633404 -0.003755053 41 48 0.007597944 -0.012391034 -0.002447032 42 34 0.006149338 -0.013389184 -0.006229934 43 48 0.011361753 -0.001929155 0.019458087 44 34 -0.033229783 0.003553885 -0.025458062 45 34 -0.015592794 0.001077899 -0.001430751 46 48 -0.012469217 -0.000708510 0.000966750 ------------------------------------------------------------------- Cartesian Forces: Max 0.121068354 RMS 0.025433267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.128021452 RMS 0.012524286 Search for a local minimum. Step number 2 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.30D-02 DEPred=-1.22D-01 R= 6.80D-01 SS= 1.41D+00 RLast= 3.32D-01 DXNew= 5.0454D-01 9.9665D-01 Trust test= 6.80D-01 RLast= 3.32D-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)= 0.17612925 RMS(Int)= 0.01244972 Iteration 2 RMS(Cart)= 0.02712543 RMS(Int)= 0.00131753 Iteration 3 RMS(Cart)= 0.00085174 RMS(Int)= 0.00129236 Iteration 4 RMS(Cart)= 0.00000314 RMS(Int)= 0.00129236 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00129236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.20268 0.01456 0.03990 0.00000 0.03985 5.24253 R2 5.19279 0.01163 0.02878 0.00000 0.02874 5.22153 R3 5.19241 0.01288 0.03102 0.00000 0.03099 5.22340 R4 4.62904 0.04280 0.11152 0.00000 0.11152 4.74056 R5 2.92320 -0.00952 0.02840 0.00000 0.02840 2.95160 R6 2.61917 -0.12257 -0.16675 0.00000 -0.16675 2.45242 R7 2.66016 -0.03680 -0.08296 0.00000 -0.08296 2.57720 R8 4.81465 0.02176 0.04900 0.00000 0.04908 4.86374 R9 4.81471 0.02188 0.04990 0.00000 0.04996 4.86468 R10 4.81173 0.02209 0.05019 0.00000 0.05026 4.86198 R11 2.95739 0.00390 0.09368 0.00000 0.09368 3.05107 R12 3.40272 0.04460 0.08017 0.00000 0.08017 3.48288 R13 2.03369 0.01505 0.02398 0.00000 0.02398 2.05768 R14 4.75835 0.02439 0.05575 0.00000 0.05581 4.81416 R15 4.76072 0.02411 0.05521 0.00000 0.05527 4.81598 R16 2.91122 -0.01749 0.00107 0.00000 0.00107 2.91229 R17 2.03175 0.01228 0.01973 0.00000 0.01973 2.05148 R18 2.02793 0.01276 0.01364 0.00000 0.01364 2.04156 R19 4.77224 0.02331 0.05230 0.00000 0.05238 4.82463 R20 4.76817 0.02400 0.05464 0.00000 0.05471 4.82288 R21 2.61416 -0.12802 -0.17701 0.00000 -0.17701 2.43714 R22 2.68005 -0.02992 -0.04525 0.00000 -0.04525 2.63480 R23 4.75915 0.02452 0.05585 0.00000 0.05592 4.81507 R24 4.76245 0.02382 0.05355 0.00000 0.05364 4.81609 R25 4.98412 0.00792 0.01697 0.00000 0.01694 5.00106 R26 4.98193 0.00761 0.01629 0.00000 0.01626 4.99818 R27 4.96368 0.00875 0.02086 0.00000 0.02078 4.98447 R28 4.96695 0.00821 0.01885 0.00000 0.01878 4.98573 R29 1.82727 0.01784 0.02738 0.00000 0.02738 1.85465 R30 4.97655 0.00791 0.01839 0.00000 0.01832 4.99487 R31 4.96975 0.00883 0.02127 0.00000 0.02119 4.99094 R32 1.82690 0.01698 0.02299 0.00000 0.02299 1.84989 R33 4.90575 0.01624 0.03751 0.00000 0.03754 4.94329 R34 4.87094 0.02256 0.05131 0.00000 0.05131 4.92225 R35 4.90453 0.01662 0.03827 0.00000 0.03831 4.94285 R36 4.87454 0.02228 0.05070 0.00000 0.05070 4.92524 R37 4.84723 0.02565 0.05901 0.00000 0.05901 4.90624 R38 4.84225 0.02565 0.05882 0.00000 0.05883 4.90108 R39 4.91059 0.01700 0.03942 0.00000 0.03945 4.95004 R40 4.87460 0.02224 0.05081 0.00000 0.05082 4.92542 R41 4.90431 0.01829 0.04371 0.00000 0.04373 4.94805 R42 4.87549 0.02225 0.05057 0.00000 0.05058 4.92607 R43 4.90868 0.01785 0.04269 0.00000 0.04272 4.95139 R44 4.87132 0.02261 0.05155 0.00000 0.05156 4.92288 R45 4.90402 0.01689 0.03921 0.00000 0.03925 4.94327 R46 4.87038 0.02267 0.05206 0.00000 0.05207 4.92245 R47 4.84261 0.02514 0.05756 0.00000 0.05755 4.90015 R48 4.84426 0.02541 0.05843 0.00000 0.05840 4.90265 R49 4.84433 0.02558 0.05857 0.00000 0.05854 4.90287 R50 4.84594 0.02517 0.05754 0.00000 0.05753 4.90347 R51 5.48773 0.01547 0.03818 0.00000 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D134 1.35511 0.00072 0.00025 0.00000 0.00031 1.35542 D135 -3.11033 -0.00243 -0.00467 0.00000 -0.00464 -3.11496 D136 -1.50989 0.00058 -0.00013 0.00000 -0.00007 -1.50996 D137 0.30786 -0.00257 -0.00505 0.00000 -0.00502 0.30285 D138 -0.41712 -0.00037 -0.00035 0.00000 -0.00034 -0.41746 D139 2.45070 -0.00160 -0.00270 0.00000 -0.00269 2.44801 D140 -2.48646 0.00276 0.00498 0.00000 0.00498 -2.48148 D141 0.38137 0.00154 0.00264 0.00000 0.00262 0.38399 D142 -0.62121 0.00049 0.00084 0.00000 0.00079 -0.62042 D143 2.85689 0.00517 0.01128 0.00000 0.01111 2.86800 D144 -2.46713 0.00130 0.00201 0.00000 0.00196 -2.46517 D145 0.98642 -0.00075 -0.00070 0.00000 -0.00065 0.98577 D146 -1.81866 0.00393 0.00974 0.00000 0.00967 -1.80900 D147 -0.85950 0.00006 0.00047 0.00000 0.00052 -0.85898 D148 0.41525 0.00053 0.00079 0.00000 0.00077 0.41602 D149 -2.45441 0.00198 0.00429 0.00000 0.00429 -2.45013 D150 2.48570 -0.00273 -0.00505 0.00000 -0.00504 2.48066 D151 -0.38397 -0.00128 -0.00155 0.00000 -0.00152 -0.38549 D152 0.61584 -0.00070 -0.00135 0.00000 -0.00130 0.61455 D153 2.45901 -0.00123 -0.00166 0.00000 -0.00162 2.45740 D154 -2.86271 -0.00525 -0.01129 0.00000 -0.01113 -2.87384 D155 -0.98185 0.00015 -0.00139 0.00000 -0.00142 -0.98328 D156 0.86132 -0.00038 -0.00169 0.00000 -0.00174 0.85957 D157 1.82278 -0.00440 -0.01133 0.00000 -0.01126 1.81152 D158 -0.42159 -0.00042 -0.00063 0.00000 -0.00061 -0.42220 D159 2.45206 -0.00174 -0.00379 0.00000 -0.00378 2.44827 D160 -2.48777 0.00271 0.00499 0.00000 0.00498 -2.48279 D161 0.38588 0.00140 0.00184 0.00000 0.00180 0.38769 D162 -0.63124 0.00084 0.00163 0.00000 0.00158 -0.62967 D163 -2.47945 0.00138 0.00200 0.00000 0.00197 -2.47748 D164 2.84293 0.00565 0.01226 0.00000 0.01209 2.85502 D165 0.97770 -0.00019 0.00128 0.00000 0.00131 0.97901 D166 -0.87051 0.00035 0.00165 0.00000 0.00170 -0.86880 D167 -1.83131 0.00462 0.01191 0.00000 0.01182 -1.81949 D168 0.42255 0.00026 0.00014 0.00000 0.00013 0.42268 D169 -2.43942 0.00147 0.00248 0.00000 0.00247 -2.43695 D170 2.49001 -0.00292 -0.00534 0.00000 -0.00532 2.48469 D171 -0.37196 -0.00171 -0.00300 0.00000 -0.00298 -0.37493 D172 0.62202 -0.00055 -0.00099 0.00000 -0.00094 0.62109 D173 -2.84471 -0.00557 -0.01193 0.00000 -0.01178 -2.85649 D174 2.45264 -0.00132 -0.00191 0.00000 -0.00187 2.45077 D175 -0.99415 0.00092 0.00101 0.00000 0.00095 -0.99319 D176 1.82230 -0.00409 -0.00993 0.00000 -0.00989 1.81242 D177 0.83647 0.00015 0.00009 0.00000 0.00002 0.83649 D178 -1.34667 -0.00152 -0.00284 0.00000 -0.00287 -1.34954 D179 3.08717 0.00252 0.00505 0.00000 0.00501 3.09218 D180 1.53044 -0.00195 -0.00456 0.00000 -0.00460 1.52584 D181 -0.31890 0.00209 0.00332 0.00000 0.00328 -0.31562 D182 1.34808 0.00131 0.00231 0.00000 0.00235 1.35043 D183 -3.08829 -0.00209 -0.00347 0.00000 -0.00346 -3.09175 D184 -1.52282 0.00123 0.00184 0.00000 0.00188 -1.52094 D185 0.32400 -0.00217 -0.00395 0.00000 -0.00393 0.32007 D186 -1.35369 -0.00114 -0.00191 0.00000 -0.00195 -1.35564 D187 3.11081 0.00219 0.00352 0.00000 0.00352 3.11433 D188 1.51065 -0.00098 -0.00130 0.00000 -0.00135 1.50929 D189 -0.30804 0.00236 0.00413 0.00000 0.00412 -0.30392 D190 1.35157 0.00152 0.00294 0.00000 0.00297 1.35454 D191 -3.08321 -0.00236 -0.00469 0.00000 -0.00466 -3.08787 D192 -1.52563 0.00178 0.00423 0.00000 0.00427 -1.52136 D193 0.32278 -0.00210 -0.00339 0.00000 -0.00336 0.31942 D194 0.99010 0.00221 0.00449 0.00000 0.00447 0.99457 D195 -1.03100 -0.00178 -0.00273 0.00000 -0.00273 -1.03373 D196 -0.97424 -0.00217 -0.00443 0.00000 -0.00441 -0.97866 D197 1.04611 0.00167 0.00250 0.00000 0.00250 1.04861 D198 -0.74813 0.00086 0.00200 0.00000 0.00196 -0.74617 D199 -0.65692 -0.00005 -0.00011 0.00000 -0.00015 -0.65707 D200 0.77323 -0.00045 -0.00079 0.00000 -0.00076 0.77247 D201 0.86445 -0.00136 -0.00289 0.00000 -0.00287 0.86157 D202 0.72449 -0.00064 -0.00148 0.00000 -0.00145 0.72303 D203 0.61685 0.00001 -0.00001 0.00000 0.00002 0.61687 D204 -0.79244 0.00054 0.00099 0.00000 0.00097 -0.79147 D205 -0.90007 0.00119 0.00246 0.00000 0.00244 -0.89763 D206 1.03138 0.00216 0.00384 0.00000 0.00383 1.03521 D207 -0.98899 -0.00217 -0.00418 0.00000 -0.00417 -0.99316 D208 -0.77730 0.00034 0.00070 0.00000 0.00068 -0.77662 D209 -0.86853 0.00110 0.00210 0.00000 0.00210 -0.86643 D210 0.74451 -0.00046 -0.00060 0.00000 -0.00060 0.74391 D211 0.65328 0.00030 0.00080 0.00000 0.00082 0.65410 Item Value Threshold Converged? Maximum Force 0.128021 0.000450 NO RMS Force 0.012524 0.000300 NO Maximum Displacement 2.001993 0.001800 NO RMS Displacement 0.188667 0.001200 NO Predicted change in Energy=-4.858477D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.121625 0.222815 -4.418653 2 6 0 -5.455108 0.025231 -9.410887 3 34 0 -4.692893 -0.120828 -0.094128 4 6 0 -4.568517 -0.179950 -8.141458 5 48 0 -2.132121 -0.200210 0.151802 6 6 0 -3.088796 0.396746 -7.850511 7 48 0 -5.854141 2.031243 0.710228 8 6 0 -1.771458 0.023670 -8.557960 9 48 0 -5.941862 -2.326237 0.348370 10 8 0 -1.171670 0.682651 -9.490308 11 1 0 -3.136445 1.480416 -7.894225 12 34 0 -2.378447 0.117951 -4.018259 13 8 0 -6.739248 0.047902 -9.224690 14 34 0 -6.321621 2.503864 -3.422843 15 8 0 -5.053910 0.159905 -10.707361 16 34 0 -6.418676 -2.142513 -3.816034 17 8 0 -1.129635 -1.108381 -8.057437 18 34 0 -0.847073 1.992482 -0.023511 19 1 0 -5.760383 -0.176525 -11.299755 20 34 0 -0.931571 -2.391924 -0.348165 21 1 0 -0.580712 -1.511770 -8.760461 22 48 0 -1.719676 -2.153555 -2.830836 23 16 0 -5.667905 0.535917 -6.846947 24 48 0 -1.652515 2.163200 -2.506437 25 34 0 -8.406858 2.068052 0.732777 26 1 0 -4.497806 -1.259721 -8.020035 27 34 0 -4.551113 4.220036 0.552673 28 34 0 -4.737047 -4.514854 -0.152449 29 1 0 -2.906457 0.066683 -6.838106 30 34 0 -8.489860 -2.276398 0.368261 31 48 0 -4.568019 3.915085 -2.047848 32 48 0 -8.340036 1.807900 -1.872862 33 48 0 -8.412093 -1.616769 -2.161877 34 48 0 -4.722613 -3.816836 -2.677884 35 48 0 -1.969249 4.151712 0.905540 36 48 0 -2.163015 -4.613402 0.236228 37 34 0 -2.268782 4.631834 -3.008932 38 34 0 -2.439106 -4.487436 -3.711762 39 48 0 -1.162760 6.080380 -1.139164 40 34 0 -0.542821 6.264394 1.360352 41 48 0 -1.464622 -6.250323 -2.047886 42 34 0 -0.869102 -6.847636 0.391048 43 48 0 -9.668124 -0.143832 1.289729 44 34 0 -10.223247 0.184923 -2.614637 45 34 0 -12.173367 -0.216614 1.942206 46 48 0 -11.886895 0.098722 -0.605906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.007260 0.000000 3 Se 4.359291 9.349027 0.000000 4 C 3.785158 1.561920 8.048508 0.000000 5 Cd 5.477695 10.126110 2.573778 8.643761 0.000000 6 C 3.992530 2.858711 7.937410 1.614559 8.081374 7 Cd 5.487478 10.325710 2.574276 9.213824 4.375460 8 C 5.328897 3.781107 8.955004 2.835220 8.720101 9 Cd 5.467628 10.050345 2.572850 8.863960 4.367236 10 O 6.444787 4.334323 10.066418 3.755269 9.729964 11 H 4.195486 3.129541 8.113447 2.206529 8.280805 12 Se 2.774227 6.209258 4.562070 4.678239 4.189429 13 O 5.073981 1.297766 9.358589 2.436674 10.450157 14 Se 2.763116 6.538435 4.541156 5.704521 6.135308 15 O 6.289387 1.363796 10.623081 2.633433 11.251131 16 Se 2.764104 6.077003 4.573633 5.097454 6.155552 17 O 5.563166 4.671898 8.779884 3.562998 8.319938 18 Se 6.381284 10.640813 4.388781 9.190738 2.547544 19 H 6.922214 1.923985 11.256496 3.375707 12.012619 20 Se 6.400178 10.413355 4.401131 8.880068 2.548509 21 H 6.517666 5.152200 9.692785 4.249646 9.140870 22 Cd 4.443147 7.873858 4.523446 6.341429 3.589122 23 S 2.508599 2.622951 6.854380 1.843062 7.875668 24 Cd 4.410940 8.167133 4.503323 6.763644 3.589146 25 Se 6.382390 10.760106 4.389591 9.926653 6.697378 26 H 3.944239 2.121792 8.009690 1.088875 8.573095 27 Se 6.404478 10.848324 4.391076 9.744131 5.054779 28 Se 6.387010 10.336666 4.394635 9.090877 5.049194 29 H 3.284068 3.621677 6.979094 2.126499 7.037730 30 Se 6.364403 10.494711 4.390586 9.601424 6.691656 31 Cd 4.422675 8.374500 4.485666 7.341757 5.263811 32 Cd 4.399059 8.265745 4.492832 7.580976 6.831543 33 Cd 4.393665 7.999255 4.510640 7.252098 6.840891 34 Cd 4.416816 7.786614 4.509674 6.565160 5.272358 35 Cd 7.329443 11.645074 5.164511 10.361837 4.419714 36 Cd 7.335549 11.199180 5.166492 9.778934 4.414108 37 Se 5.437415 8.506380 6.079489 7.401680 5.775601 38 Se 5.466449 7.870227 6.101975 6.535368 5.779419 39 Cd 7.793505 11.113527 7.211720 9.991148 6.484756 40 Se 9.532210 13.381978 7.753042 12.166355 6.765912 41 Cd 7.803571 10.465197 7.197890 9.144135 6.472099 42 Se 9.550312 12.819739 7.752853 11.443224 6.770579 43 Cd 7.306895 11.501360 5.164157 10.721688 7.621640 44 Se 5.411327 8.303593 6.085332 7.915482 8.559663 45 Se 9.506877 13.194174 7.753279 12.629940 10.199629 46 Cd 7.766680 10.904173 7.215524 10.508133 9.788723 6 7 8 9 10 6 C 0.000000 7 Cd 9.143575 0.000000 8 C 1.541120 10.324629 0.000000 9 Cd 9.098146 4.373359 10.111233 0.000000 10 O 2.538907 11.304653 1.289680 11.340534 0.000000 11 H 1.085598 9.040237 2.103769 9.502702 2.654101 12 Se 3.907490 6.172498 4.581070 6.143242 5.631919 13 O 3.916102 10.169545 5.012390 9.895243 5.609936 14 Se 5.873274 4.186190 7.295531 6.139718 8.164125 15 O 3.475537 11.597569 3.925937 11.366554 4.101984 16 Se 5.814890 6.182717 6.983900 4.195636 8.228609 17 O 2.479222 10.442708 1.394274 9.762084 2.294053 18 Se 8.296604 5.060692 8.807243 6.689283 9.562493 19 H 4.400375 12.211582 4.844486 11.846223 5.006853 20 Se 8.289480 6.701962 8.598908 5.058901 9.648286 21 H 3.280385 11.404208 1.953575 10.600759 2.386920 22 Cd 5.794451 6.866256 6.127230 5.288101 7.258991 23 S 2.770977 7.705945 4.286288 7.748520 5.217760 24 Cd 5.808820 5.293205 6.419709 6.833993 7.155256 25 Se 10.234642 2.553082 11.598527 5.053094 12.600744 26 H 2.181268 9.428022 3.060953 8.558794 4.122826 27 Se 9.347161 2.552160 10.408631 6.695492 11.171177 28 Se 9.279046 6.696529 10.002276 2.548027 11.265947 29 H 1.080348 8.338207 2.061060 8.159975 3.228479 30 Se 10.191438 5.061594 11.406343 2.548564 12.629460 31 Cd 6.945338 3.579099 8.083652 6.825203 8.796251 32 Cd 8.080790 3.591923 9.540452 5.270313 10.520320 33 Cd 8.046881 5.300953 9.364772 3.592593 10.555423 34 Cd 6.868748 6.852715 7.618011 3.587014 8.903016 35 Cd 9.592788 4.430228 10.326552 7.619443 10.988365 36 Cd 9.557928 7.615799 9.949547 4.418527 11.119192 37 Se 6.484542 5.783600 7.230091 8.554399 7.668633 38 Se 6.434794 8.585432 6.654432 5.781414 7.856703 39 Cd 9.003082 6.467211 9.596498 9.783853 9.943699 40 Se 11.213888 6.822928 11.782576 10.196700 12.218352 41 Cd 8.971729 9.770334 9.046447 6.417645 10.175539 42 Se 11.195151 10.187590 11.318739 6.795422 12.427307 43 Cd 11.274918 4.428684 12.623881 4.419737 13.750709 44 Se 8.852098 5.792471 10.333530 5.780623 11.377769 45 Se 13.371722 6.819329 14.782116 6.769231 15.891772 46 Cd 11.400863 6.470005 12.867124 6.491109 13.931605 11 12 13 14 15 11 H 0.000000 12 Se 4.177797 0.000000 13 O 4.099075 6.791790 0.000000 14 Se 5.584447 4.647120 6.314078 0.000000 15 O 3.651596 7.204439 2.247492 7.756638 0.000000 16 Se 6.366341 4.634010 5.844164 4.663994 7.392842 17 O 3.279604 4.402088 5.845274 7.841205 4.902100 18 Se 8.212891 4.670866 11.097784 6.464336 11.627574 19 H 4.607401 8.033952 2.305307 8.339377 0.981438 20 Se 8.763532 4.675736 10.884601 7.904114 11.437589 21 H 4.029307 5.326943 6.369901 8.807583 5.156978 22 Cd 6.391470 2.646449 8.421632 6.574186 8.860523 23 S 2.897785 4.358521 2.653223 4.003080 3.926980 24 Cd 5.629964 2.644925 8.688167 4.770367 9.101529 25 Se 10.126586 7.919406 10.296265 4.669832 12.073113 26 H 3.062268 4.733273 2.860967 6.214905 3.089710 27 Se 8.992046 6.514676 10.853177 4.678106 11.980227 28 Se 9.921707 6.478453 10.350512 7.903717 11.548157 29 H 1.779585 2.869313 4.515132 5.409918 4.426215 30 Se 10.537617 7.894545 10.024556 6.474923 11.849503 31 Cd 6.492853 4.805723 8.436611 2.637665 9.451171 32 Cd 7.965012 6.557378 7.727191 2.638334 9.568849 33 Cd 8.383605 6.546778 7.446669 4.789544 9.351966 34 Cd 7.601778 4.772239 7.865347 6.562243 8.966422 35 Cd 9.270061 6.378281 11.925422 6.355584 12.661324 36 Cd 10.207176 6.366535 11.496896 9.018773 12.284293 37 Se 5.877955 4.626652 8.923740 4.596203 9.328499 38 Se 7.320829 4.615973 8.333840 8.002229 8.796214 39 Cd 8.407493 6.731838 11.526653 6.679858 11.905606 40 Se 10.735946 8.371246 13.750767 8.391369 14.256382 41 Cd 9.835599 6.728474 10.908521 10.105283 11.356079 42 Se 11.964241 8.380902 13.208690 11.477207 13.776536 43 Cd 11.386221 9.021234 10.916414 6.357493 12.857426 44 Se 8.931691 7.969663 7.473274 4.610138 9.602856 45 Se 13.464815 11.470813 12.421723 8.392121 14.520330 46 Cd 11.471663 10.102233 10.039138 6.685217 12.195607 16 17 18 19 20 16 Se 0.000000 17 O 6.858053 0.000000 18 Se 7.907223 8.616216 0.000000 19 H 7.765600 5.729294 12.489952 0.000000 20 Se 6.495893 7.817901 4.397222 12.172211 0.000000 21 H 7.676394 0.978918 9.417273 5.921139 8.465488 22 Cd 4.801181 5.362639 5.082533 9.589502 2.615641 23 S 4.113889 4.976435 8.480642 4.510391 8.557995 24 Cd 6.555189 6.464538 2.615876 9.983553 5.091861 25 Se 6.509487 11.845488 7.597897 12.522931 8.771530 26 H 4.705602 3.371778 9.372785 3.677496 8.535661 27 Se 7.940745 10.687962 4.360492 12.699297 7.591482 28 Se 4.677363 9.333076 7.582476 12.005446 4.361970 29 H 5.133143 2.454515 7.374854 5.301920 7.215556 30 Se 4.670766 11.248537 8.762934 12.165612 7.593046 31 Cd 6.576162 8.554114 4.651857 10.186304 7.476030 32 Cd 4.803468 9.936979 7.720017 9.972906 8.651507 33 Cd 2.643171 9.383512 8.650366 9.623237 7.736189 34 Cd 2.641093 7.013188 7.470856 9.416235 4.672254 35 Cd 9.039244 10.426337 2.604743 13.493538 6.742976 36 Cd 6.374697 9.062998 6.740688 12.872677 2.606326 37 Se 7.985288 7.728851 4.230860 10.200458 7.628957 38 Se 4.620229 5.658412 7.624114 9.337691 4.240002 39 Cd 10.119598 9.977068 4.249147 12.787674 8.512289 40 Se 11.488983 11.974846 4.500764 15.132307 8.831874 41 Cd 6.674062 7.916217 8.510189 11.871885 4.249758 42 Se 8.404493 10.216841 8.849861 14.321426 4.517047 43 Cd 6.373575 12.696680 9.170571 13.182057 9.168640 44 Se 4.618991 10.676633 9.894132 9.771339 9.905164 45 Se 8.365578 14.924884 11.705942 14.713175 11.677147 46 Cd 6.725287 13.141578 11.216202 12.327543 11.237832 21 22 23 24 25 21 H 0.000000 22 Cd 6.072033 0.000000 23 S 5.808106 6.241067 0.000000 24 Cd 7.332597 4.329448 6.132816 0.000000 25 Se 12.813480 8.674083 8.203751 7.491510 0.000000 26 H 3.994420 5.953548 2.443273 7.086031 10.147241 27 Se 11.634094 7.751634 8.341123 4.689414 4.419304 28 Se 10.019556 4.674828 8.437599 7.723471 7.588530 29 H 3.405297 4.732454 2.801045 4.973038 9.569649 30 Se 12.102597 7.488972 8.242073 8.644259 4.360506 31 Cd 9.508341 6.749409 5.971590 3.432138 5.087248 32 Cd 10.893408 7.774317 5.787896 6.726856 2.619447 33 Cd 10.241234 6.747154 5.840763 7.752341 4.685826 34 Cd 7.711447 3.436208 6.100912 6.724264 7.735515 35 Cd 11.288695 7.333429 9.319608 3.961829 6.768626 36 Cd 9.646980 3.956548 9.432450 7.328380 9.158274 37 Se 8.583329 6.809901 6.562083 2.593538 7.632126 38 Se 6.147974 2.596269 6.744524 6.804594 9.916775 39 Cd 10.773286 8.424345 9.144189 4.177750 8.489988 40 Se 12.763269 9.476968 11.244630 5.744848 8.935671 41 Cd 8.264010 4.178705 9.314056 8.428105 11.185799 42 Se 10.597394 5.756597 11.398857 9.497596 11.680071 43 Cd 13.618320 9.175830 9.092267 9.164239 2.606419 44 Se 11.559775 8.821901 6.227904 8.796746 4.248603 45 Se 15.830799 11.653898 10.960682 11.668003 4.568261 46 Cd 14.032827 10.648728 8.821427 10.612099 4.216751 26 27 28 29 30 26 H 0.000000 27 Se 10.174572 0.000000 28 Se 8.517748 8.765276 0.000000 29 H 2.385100 8.635905 8.309004 0.000000 30 Se 9.345247 7.599434 4.400617 9.412553 0.000000 31 Cd 7.902568 2.618394 8.642047 6.365341 7.717051 32 Cd 7.871516 5.104661 7.477872 7.563681 4.661177 33 Cd 7.054583 7.506280 5.093393 7.417086 2.615866 34 Cd 5.926884 8.663557 2.620164 5.973909 5.083710 35 Cd 10.739791 2.606762 9.159117 8.805105 9.172112 36 Cd 9.212182 9.156024 2.605076 8.514817 6.745961 37 Se 8.049232 4.250135 9.895137 5.992479 9.890952 38 Se 5.763472 9.923006 4.236743 5.543686 7.625412 39 Cd 10.599340 4.219494 11.225334 8.466579 11.215813 40 Se 12.658827 4.571449 11.665003 10.545763 11.708322 41 Cd 8.353016 11.221308 4.160926 8.057895 8.425190 42 Se 10.730266 11.665192 4.549535 10.208786 8.886659 43 Cd 10.707432 6.765382 6.745460 10.574789 2.604850 44 Se 8.005373 7.647686 7.632081 8.449088 4.237973 45 Se 12.619373 8.928238 8.840888 12.769095 4.504247 46 Cd 10.555251 8.493600 8.521211 10.931131 4.257939 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.324230 0.000000 33 Cd 6.737308 3.437598 0.000000 34 Cd 7.759088 6.735835 4.326525 0.000000 35 Cd 3.941078 7.334842 9.175765 9.160770 0.000000 36 Cd 9.150745 9.156253 7.333600 3.959558 8.792767 37 Se 2.593049 6.791567 8.803569 8.804028 3.955165 38 Se 8.826282 8.822346 6.805839 2.594805 9.806892 39 Cd 4.136423 8.384849 10.622847 10.629915 2.924209 40 Se 5.773846 9.545186 11.680936 11.636547 2.589397 41 Cd 10.628575 10.594192 8.351657 4.115004 10.824958 42 Se 11.639002 11.655834 9.527650 5.783912 11.066196 43 Cd 7.322930 3.946525 3.957366 7.327414 8.824510 44 Se 6.798306 2.594373 2.594488 6.802578 9.810992 45 Se 9.530624 5.774758 5.740307 9.477372 11.148138 46 Cd 8.379127 4.136022 4.175908 8.423280 10.819931 36 37 38 39 40 36 Cd 0.000000 37 Se 9.798809 0.000000 38 Se 3.959636 9.147900 0.000000 39 Cd 10.828167 2.611054 10.951076 0.000000 40 Se 11.055096 4.973413 12.038443 2.581815 0.000000 41 Cd 2.895590 10.954070 2.612637 12.367827 13.003229 42 Se 2.586500 12.053930 4.986834 13.021574 13.151857 43 Cd 8.798499 9.799783 9.805127 10.815801 11.150852 44 Se 9.804014 9.121623 9.144806 10.909897 12.102527 45 Se 11.065680 12.088095 12.040064 13.052986 13.327101 46 Cd 10.838226 10.900998 10.951708 12.291121 13.060233 41 42 43 44 45 41 Cd 0.000000 42 Se 2.580664 0.000000 43 Cd 10.757618 11.098261 0.000000 44 Se 10.883341 12.082677 3.957312 0.000000 45 Se 12.922992 13.197082 2.589840 4.972829 0.000000 46 Cd 12.288754 13.062832 2.928346 2.609628 2.583482 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.194510 -0.035624 2.942710 2 6 0 -0.908947 -0.697609 7.854330 3 34 0 0.228725 0.048556 -1.395170 4 6 0 -1.536390 -0.672863 6.424190 5 48 0 -2.220007 0.337703 -2.133030 6 6 0 -2.848911 0.121379 5.920931 7 48 0 1.770838 2.083764 -1.721839 8 6 0 -4.316813 -0.128315 6.318384 9 48 0 1.277319 -2.260312 -1.830072 10 8 0 -5.013225 0.524660 7.185510 11 1 0 -2.685848 1.181014 6.091540 12 34 0 -2.792104 0.266116 2.016536 13 8 0 0.379998 -0.833371 7.920543 14 34 0 1.439179 2.137838 2.450842 15 8 0 -1.547162 -0.619873 9.057068 16 34 0 0.914868 -2.495343 2.343267 17 8 0 -4.970193 -1.116664 5.583359 18 34 0 -3.250788 2.661475 -1.967037 19 1 0 -1.019868 -1.097699 9.732984 20 34 0 -3.742992 -1.705602 -2.115128 21 1 0 -5.693658 -1.499953 6.119986 22 48 0 -3.454301 -1.786753 0.483266 23 16 0 -0.121192 -0.005662 5.450058 24 48 0 -2.953138 2.511171 0.627499 25 34 0 4.261431 1.776364 -1.252071 26 1 0 -1.705610 -1.718961 6.173804 27 34 0 0.725737 4.407622 -1.577031 28 34 0 -0.249626 -4.300053 -1.811814 29 1 0 -2.858457 -0.094229 4.862359 30 34 0 3.764294 -2.554435 -1.357183 31 48 0 0.177706 3.884580 0.929377 32 48 0 3.636152 1.308451 1.248246 33 48 0 3.250369 -2.106495 1.168284 34 48 0 -0.696572 -3.822395 0.725377 35 48 0 -1.720462 4.719576 -2.422017 36 48 0 -2.684429 -4.015972 -2.693550 37 34 0 -2.170050 4.822264 1.506171 38 34 0 -3.204686 -4.262558 1.224006 39 48 0 -2.696953 6.559971 -0.370089 40 34 0 -2.769759 7.036744 -2.906455 41 48 0 -4.017911 -5.730325 -0.778541 42 34 0 -4.169885 -6.033288 -3.336850 43 48 0 5.344516 -0.530891 -1.796975 44 34 0 5.127918 -0.611383 2.153585 45 34 0 7.904417 -0.886828 -1.962749 46 48 0 7.144019 -0.752028 0.502611 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0096805 0.0095054 0.0070881 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5367.4849986520 Hartrees. Warning! Se atom 3 may be hypervalent but has no d functions. Warning! Se atom 12 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 16 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 20 may be hypervalent but has no d functions. Warning! Se atom 25 may be hypervalent but has no d functions. Warning! Se atom 27 may be hypervalent but has no d functions. Warning! Se atom 28 may be hypervalent but has no d functions. Warning! Se atom 30 may be hypervalent but has no d functions. Warning! Se atom 37 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20006 LenP2D= 49250. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -1384.20427145 A.U. after 27 cycles Convg = 0.5635D-08 -V/T = 2.1926 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20006 LenP2D= 49250. 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 0.005812052 -0.005983708 0.028482023 2 6 -0.062423635 0.008691873 0.006132297 3 34 -0.000443367 0.000596771 -0.003917211 4 6 0.027837299 0.000898381 -0.027362800 5 48 -0.003749007 -0.000912135 0.010628520 6 6 -0.001123541 0.000606906 -0.012729136 7 48 0.003294939 -0.004841597 0.009591465 8 6 0.024253005 0.021451176 -0.054481781 9 48 0.003249470 0.003317549 0.010109552 10 8 -0.037517387 -0.024436076 0.040327265 11 1 -0.001403896 0.005843351 0.001574767 12 34 -0.000121236 0.000945151 -0.007571543 13 8 0.047054949 -0.010379063 -0.002122290 14 34 -0.001226131 0.001417448 -0.008449431 15 8 0.032350472 -0.013913387 0.009159901 16 34 -0.002073056 -0.001398769 -0.006906184 17 8 -0.024712387 -0.004820013 0.002812892 18 34 0.024948261 -0.000477000 0.003229742 19 1 -0.004475774 0.008570607 -0.004098334 20 34 0.024776521 -0.001032834 0.003356855 21 1 0.011173846 0.002551990 0.001340747 22 48 0.007185236 0.011593927 -0.000842153 23 16 -0.014027912 0.016354411 0.000206352 24 48 0.007023590 -0.011959496 -0.002438023 25 34 -0.011923081 0.020395859 0.008977190 26 1 -0.002267995 -0.006816970 0.000459149 27 34 -0.010713517 0.020916416 0.009032039 28 34 -0.011141614 -0.022034753 0.005196615 29 1 0.000791564 0.002324367 0.012886830 30 34 -0.012761646 -0.021012143 0.005940841 31 48 -0.014014734 0.000447349 0.000295991 32 48 0.006912390 0.012027012 -0.000966526 33 48 0.007164667 -0.012799152 -0.003238854 34 48 -0.014701957 0.000726460 0.000377289 35 48 -0.002214342 -0.008476386 0.018552892 36 48 -0.002150061 0.007045806 0.020778252 37 34 0.008510230 0.021647412 -0.025276352 38 34 0.007978305 -0.017984451 -0.028030531 39 48 0.006890205 0.009478173 0.000446000 40 34 0.004918587 0.010913342 -0.004751192 41 48 0.006630256 -0.010662077 -0.002234752 42 34 0.004621327 -0.010583190 -0.006252228 43 48 0.010628220 -0.002156241 0.017398612 44 34 -0.025325098 0.003196575 -0.022950312 45 34 -0.012544938 0.001395857 -0.003227688 46 48 -0.010949079 -0.000674728 0.000553241 ------------------------------------------------------------------- Cartesian Forces: Max 0.062423635 RMS 0.014959554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.059086407 RMS 0.008727070 Search for a local minimum. Step number 3 out of a maximum of 276 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. Eigenvalues --- 0.00230 0.00234 0.00236 0.00246 0.00477 Eigenvalues --- 0.00505 0.00647 0.00869 0.00876 0.01020 Eigenvalues --- 0.01116 0.01291 0.01300 0.01386 0.01419 Eigenvalues --- 0.01482 0.01620 0.01701 0.01706 0.01988 Eigenvalues --- 0.01999 0.02609 0.02697 0.03043 0.03080 Eigenvalues --- 0.03181 0.03668 0.03745 0.03850 0.03862 Eigenvalues --- 0.04169 0.04285 0.04335 0.04564 0.04764 Eigenvalues --- 0.04803 0.05002 0.05124 0.06243 0.06678 Eigenvalues --- 0.06721 0.07180 0.07332 0.07448 0.07515 Eigenvalues --- 0.07628 0.07914 0.07938 0.07987 0.08311 Eigenvalues --- 0.08443 0.08559 0.08575 0.08638 0.08652 Eigenvalues --- 0.08786 0.08843 0.08850 0.08863 0.08969 Eigenvalues --- 0.09131 0.09301 0.09321 0.09344 0.09353 Eigenvalues --- 0.09470 0.09492 0.09589 0.09606 0.09608 Eigenvalues --- 0.09658 0.09725 0.09933 0.10027 0.10301 Eigenvalues --- 0.10319 0.10343 0.10356 0.10383 0.10717 Eigenvalues --- 0.11114 0.11282 0.11321 0.11381 0.11456 Eigenvalues --- 0.11574 0.11607 0.11804 0.11926 0.11957 Eigenvalues --- 0.12405 0.12426 0.12632 0.12742 0.14011 Eigenvalues --- 0.14141 0.14156 0.14393 0.15287 0.15324 Eigenvalues --- 0.15507 0.15599 0.15776 0.15850 0.16000 Eigenvalues --- 0.16102 0.16424 0.17434 0.17512 0.17599 Eigenvalues --- 0.19045 0.19110 0.20462 0.21923 0.24530 Eigenvalues --- 0.24969 0.24999 0.25001 0.26758 0.27678 Eigenvalues --- 0.28494 0.28554 0.29028 0.37180 0.37244 Eigenvalues --- 0.37281 0.40317 0.40965 0.41025 0.44275 Eigenvalues --- 0.55340 0.55547 RFO step: Lambda=-1.12156995D-01 EMin= 2.29994813D-03 Quartic linear search produced a step of 0.39431. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.809 Iteration 1 RMS(Cart)= 0.07160743 RMS(Int)= 0.00109088 Iteration 2 RMS(Cart)= 0.00185807 RMS(Int)= 0.00035952 Iteration 3 RMS(Cart)= 0.00000405 RMS(Int)= 0.00035950 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.24253 0.00766 0.01571 0.02324 0.03888 5.28141 R2 5.22153 0.00753 0.01133 0.02497 0.03623 5.25777 R3 5.22340 0.00940 0.01222 0.03435 0.04652 5.26991 R4 4.74056 0.02692 0.04397 0.08661 0.13058 4.87115 R5 2.95160 -0.01539 0.01120 -0.03417 -0.02297 2.92864 R6 2.45242 -0.04705 -0.06575 -0.03887 -0.10462 2.34780 R7 2.57720 0.00286 -0.03271 0.02232 -0.01040 2.56681 R8 4.86374 0.01751 0.01935 0.06663 0.08626 4.95000 R9 4.86468 0.01729 0.01970 0.06555 0.08551 4.95019 R10 4.86198 0.01762 0.01982 0.06699 0.08707 4.94905 R11 3.05107 -0.02639 0.03694 -0.07002 -0.03308 3.01799 R12 3.48288 0.02766 0.03161 0.04883 0.08044 3.56332 R13 2.05768 0.00666 0.00946 0.00718 0.01664 2.07431 R14 4.81416 0.01902 0.02201 0.07223 0.09444 4.90860 R15 4.81598 0.01891 0.02179 0.07184 0.09383 4.90981 R16 2.91229 -0.01705 0.00042 -0.03443 -0.03401 2.87829 R17 2.05148 0.00583 0.00778 0.00673 0.01451 2.06599 R18 2.04156 0.01150 0.00538 0.01871 0.02409 2.06565 R19 4.82463 0.01866 0.02066 0.07133 0.09220 4.91683 R20 4.82288 0.01860 0.02157 0.07041 0.09219 4.91508 R21 2.43714 -0.05909 -0.06980 -0.06074 -0.13053 2.30661 R22 2.63480 -0.00291 -0.01784 0.00780 -0.01004 2.62475 R23 4.81507 0.01911 0.02205 0.07235 0.09461 4.90968 R24 4.81609 0.01895 0.02115 0.07244 0.09380 4.90989 R25 5.00106 0.00692 0.00668 0.02553 0.03204 5.03310 R26 4.99818 0.00670 0.00641 0.02492 0.03117 5.02935 R27 4.98447 0.00670 0.00819 0.02432 0.03231 5.01678 R28 4.98573 0.00679 0.00740 0.02523 0.03242 5.01815 R29 1.85465 0.00276 0.01079 -0.00228 0.00852 1.86316 R30 4.99487 0.00604 0.00722 0.02134 0.02837 5.02324 R31 4.99094 0.00617 0.00835 0.02115 0.02931 5.02025 R32 1.84989 0.00425 0.00907 0.00041 0.00948 1.85936 R33 4.94329 0.01273 0.01480 0.05192 0.06681 5.01010 R34 4.92225 0.01860 0.02023 0.07276 0.09299 5.01524 R35 4.94285 0.01312 0.01511 0.05286 0.06805 5.01089 R36 4.92524 0.01829 0.01999 0.07172 0.09171 5.01696 R37 4.90624 0.01986 0.02327 0.07681 0.10001 5.00625 R38 4.90108 0.01986 0.02320 0.07648 0.09964 5.00072 R39 4.95004 0.01342 0.01555 0.05394 0.06956 5.01960 R40 4.92542 0.01800 0.02004 0.06985 0.08990 5.01532 R41 4.94805 0.01326 0.01724 0.05237 0.06969 5.01774 R42 4.92607 0.01828 0.01994 0.07126 0.09121 5.01728 R43 4.95139 0.01298 0.01684 0.05159 0.06851 5.01991 R44 4.92288 0.01815 0.02033 0.07073 0.09108 5.01396 R45 4.94327 0.01330 0.01548 0.05402 0.06958 5.01285 R46 4.92245 0.01802 0.02053 0.06989 0.09043 5.01288 R47 4.90015 0.01982 0.02269 0.07689 0.09951 4.99966 R48 4.90265 0.01968 0.02303 0.07643 0.09937 5.00202 R49 4.90287 0.02012 0.02308 0.07800 0.10102 5.00390 R50 4.90347 0.02005 0.02268 0.07765 0.10026 5.00373 R51 5.52595 0.01387 0.01507 0.07185 0.08710 5.61305 R52 4.89325 0.01091 0.01231 0.04318 0.05562 4.94887 R53 5.47187 0.01503 0.01613 0.07633 0.09267 5.56454 R54 4.88778 0.01123 0.01266 0.04453 0.05734 4.94512 R55 4.93418 0.00831 0.00904 0.02937 0.03816 4.97234 R56 4.93717 0.00837 0.00943 0.02894 0.03810 4.97527 R57 4.87892 -0.00244 -0.00180 -0.01685 -0.01900 4.85993 R58 4.87675 -0.00225 -0.00194 -0.01601 -0.01833 4.85842 R59 4.89409 0.01121 0.01245 0.04444 0.05702 4.95111 R60 5.53377 0.01371 0.01452 0.07143 0.08614 5.61992 R61 4.93148 0.00765 0.00836 0.02697 0.03507 4.96655 R62 4.88207 -0.00197 -0.00146 -0.01459 -0.01640 4.86567 A1 1.99174 0.00137 -0.00065 0.00737 0.00657 1.99831 A2 1.98252 0.00119 -0.00064 0.00675 0.00599 1.98850 A3 1.93880 -0.00149 0.01514 -0.01537 -0.00012 1.93868 A4 2.00873 0.00123 0.00051 0.00632 0.00663 2.01537 A5 1.72263 -0.00244 -0.00718 -0.00899 -0.01613 1.70650 A6 1.78816 -0.00094 -0.00722 -0.00175 -0.00893 1.77923 A7 2.03460 0.01539 -0.01590 0.03421 0.01811 2.05271 A8 2.23776 -0.04517 0.03785 -0.11631 -0.07866 2.15910 A9 2.01059 0.02970 -0.02203 0.08151 0.05926 2.06985 A10 2.03169 0.00095 0.00084 0.00562 0.00628 2.03797 A11 2.02653 0.00091 0.00071 0.00571 0.00625 2.03278 A12 2.03072 0.00101 0.00161 0.00549 0.00692 2.03764 A13 2.23923 -0.03333 0.08661 -0.10266 -0.01608 2.22315 A14 1.75303 0.02505 -0.04117 0.08620 0.04539 1.79842 A15 1.83150 0.00336 -0.02189 0.00724 -0.01614 1.81536 A16 1.85603 -0.00032 -0.01420 -0.00240 -0.01484 1.84119 A17 1.84896 0.01253 -0.01624 0.03286 0.01575 1.86471 A18 1.92365 -0.00649 0.00289 -0.01743 -0.01617 1.90748 A19 2.05868 0.00043 -0.00014 0.00027 0.00017 2.05885 A20 2.06744 0.00042 -0.00001 -0.00017 -0.00014 2.06730 A21 2.08183 -0.00270 -0.00183 -0.00853 -0.01078 2.07105 A22 2.23219 -0.04047 0.08486 -0.12075 -0.03597 2.19622 A23 1.88501 0.01146 -0.00796 0.02992 0.02040 1.90541 A24 1.78690 0.00935 -0.03149 0.02677 -0.00268 1.78422 A25 1.83453 0.01372 -0.02144 0.04276 0.01886 1.85339 A26 1.78436 0.01289 -0.03233 0.04173 0.01112 1.79548 A27 1.92849 -0.00605 0.00406 -0.01717 -0.01483 1.91366 A28 2.05539 0.00055 0.00001 0.00056 0.00062 2.05600 A29 2.05710 0.00071 0.00054 0.00092 0.00149 2.05859 A30 2.09286 -0.00309 -0.00249 -0.00987 -0.01273 2.08012 A31 2.22144 -0.00695 0.03326 -0.02753 0.00548 2.22692 A32 2.01003 -0.01419 -0.02214 -0.03118 -0.05355 1.95648 A33 2.04913 0.02114 -0.01202 0.05855 0.04633 2.09546 A34 2.06341 0.00049 0.00042 -0.00006 0.00039 2.06381 A35 2.05999 0.00046 -0.00013 0.00038 0.00029 2.06028 A36 2.08411 -0.00277 -0.00224 -0.00862 -0.01125 2.07286 A37 1.92127 0.00078 0.00227 0.00122 0.00350 1.92477 A38 1.90145 0.00091 0.00232 0.00212 0.00447 1.90592 A39 1.91658 0.00038 0.00119 0.00390 0.00483 1.92141 A40 1.91859 0.00070 0.00156 0.00125 0.00283 1.92142 A41 1.90308 0.00073 0.00134 0.00135 0.00274 1.90582 A42 1.92144 0.00016 -0.00020 0.00353 0.00310 1.92453 A43 1.90519 0.00495 -0.00154 0.01780 0.01625 1.92144 A44 1.89666 0.00086 0.00138 0.00216 0.00362 1.90027 A45 1.91251 0.00078 0.00155 0.00149 0.00308 1.91558 A46 1.91848 0.00019 -0.00004 0.00355 0.00325 1.92174 A47 1.91229 0.00417 0.00052 0.01491 0.01542 1.92771 A48 1.53697 0.00056 0.00041 0.00625 0.00680 1.54377 A49 2.06194 -0.00277 -0.00145 -0.00795 -0.00933 2.05261 A50 1.72318 -0.00213 -0.00210 -0.00762 -0.00973 1.71346 A51 1.53669 0.00059 0.00042 0.00643 0.00699 1.54368 A52 2.05607 -0.00270 -0.00140 -0.00769 -0.00900 2.04707 A53 1.71948 -0.00206 -0.00204 -0.00724 -0.00927 1.71021 A54 2.18842 0.00090 0.00100 0.00178 0.00273 2.19115 A55 2.15359 -0.00387 -0.00334 -0.01293 -0.01633 2.13726 A56 1.90036 0.00290 0.00229 0.01061 0.01302 1.91337 A57 2.09614 -0.00188 0.04785 -0.02730 0.02055 2.11669 A58 2.18534 0.00111 0.00116 0.00265 0.00375 2.18909 A59 2.16527 -0.00420 -0.00353 -0.01425 -0.01783 2.14744 A60 1.89566 0.00299 0.00232 0.01081 0.01324 1.90891 A61 1.53506 0.00068 0.00042 0.00685 0.00744 1.54250 A62 2.06405 -0.00298 -0.00209 -0.00840 -0.01041 2.05364 A63 1.71188 -0.00190 -0.00131 -0.00666 -0.00798 1.70391 A64 1.52892 0.00063 0.00086 0.00657 0.00758 1.53650 A65 2.06559 -0.00293 -0.00235 -0.00802 -0.01029 2.05530 A66 1.70902 -0.00190 -0.00104 -0.00677 -0.00781 1.70121 A67 1.53401 0.00039 0.00074 0.00546 0.00635 1.54036 A68 2.06051 -0.00278 -0.00225 -0.00752 -0.00967 2.05084 A69 1.71979 -0.00185 -0.00105 -0.00671 -0.00776 1.71203 A70 1.53845 0.00048 0.00039 0.00587 0.00642 1.54487 A71 2.06123 -0.00293 -0.00211 -0.00828 -0.01031 2.05092 A72 1.72052 -0.00207 -0.00151 -0.00753 -0.00905 1.71146 A73 2.19486 0.00110 0.00122 0.00251 0.00366 2.19853 A74 2.14620 -0.00395 -0.00239 -0.01347 -0.01593 2.13027 A75 1.90730 0.00272 0.00091 0.01016 0.01120 1.91850 A76 2.18671 0.00098 0.00228 0.00158 0.00379 2.19051 A77 2.15601 -0.00374 -0.00351 -0.01201 -0.01559 2.14042 A78 1.90501 0.00263 0.00114 0.00959 0.01086 1.91587 A79 2.18655 0.00119 0.00225 0.00264 0.00482 2.19137 A80 2.15963 -0.00407 -0.00364 -0.01367 -0.01736 2.14226 A81 1.89985 0.00275 0.00131 0.01015 0.01158 1.91143 A82 2.19039 0.00135 0.00132 0.00369 0.00495 2.19535 A83 2.16190 -0.00413 -0.00253 -0.01459 -0.01720 2.14469 A84 1.89656 0.00268 0.00100 0.01025 0.01137 1.90794 A85 1.98248 0.00414 0.00304 0.01133 0.01429 1.99676 A86 1.75028 -0.00113 -0.00059 -0.00355 -0.00410 1.74618 A87 2.09632 -0.00183 -0.00145 -0.00609 -0.00765 2.08868 A88 1.73273 -0.00117 -0.00071 -0.00287 -0.00358 1.72915 A89 2.15077 -0.00362 -0.00276 -0.01159 -0.01429 2.13648 A90 1.98357 0.00411 0.00292 0.01137 0.01419 1.99776 A91 1.76299 -0.00115 -0.00054 -0.00386 -0.00437 1.75862 A92 2.10984 -0.00196 -0.00150 -0.00687 -0.00847 2.10137 A93 1.71329 -0.00116 -0.00071 -0.00288 -0.00358 1.70971 A94 2.13637 -0.00352 -0.00267 -0.01119 -0.01381 2.12256 A95 1.44626 0.00074 0.00035 0.00173 0.00205 1.44831 A96 1.86362 -0.00378 -0.00318 -0.01070 -0.01399 1.84963 A97 1.83747 -0.00366 -0.00212 -0.01003 -0.01230 1.82518 A98 1.44682 0.00071 0.00033 0.00171 0.00201 1.44883 A99 1.86201 -0.00363 -0.00309 -0.01036 -0.01357 1.84845 A100 1.82231 -0.00343 -0.00192 -0.00947 -0.01154 1.81077 A101 1.58879 0.00331 0.00302 0.00939 0.01251 1.60130 A102 2.55806 0.00424 0.00406 0.01152 0.01551 2.57358 A103 1.60176 0.00309 0.00279 0.00885 0.01176 1.61351 A104 2.57573 0.00395 0.00382 0.01075 0.01450 2.59023 A105 1.98262 0.00439 0.00347 0.01234 0.01572 1.99834 A106 2.14812 -0.00389 -0.00303 -0.01254 -0.01550 2.13263 A107 1.72949 -0.00132 -0.00086 -0.00338 -0.00422 1.72527 A108 2.09864 -0.00179 -0.00166 -0.00595 -0.00771 2.09094 A109 1.75335 -0.00113 -0.00092 -0.00336 -0.00423 1.74913 A110 1.44829 0.00082 0.00079 0.00201 0.00276 1.45105 A111 1.83727 -0.00370 -0.00240 -0.01003 -0.01256 1.82471 A112 1.86269 -0.00371 -0.00252 -0.01074 -0.01336 1.84932 A113 1.58879 0.00340 0.00292 0.00977 0.01279 1.60157 A114 2.55697 0.00438 0.00403 0.01206 0.01602 2.57299 D1 2.21481 0.00325 0.00202 0.01668 0.01857 2.23338 D2 0.11229 0.00174 -0.00224 0.00981 0.00760 0.11989 D3 -0.13490 -0.00132 0.00261 -0.00788 -0.00527 -0.14017 D4 -2.23741 -0.00284 -0.00165 -0.01474 -0.01624 -2.25366 D5 -2.13977 0.00010 0.00215 0.00024 0.00230 -2.13747 D6 2.04090 -0.00142 -0.00211 -0.00663 -0.00867 2.03223 D7 -0.12210 -0.00171 0.00257 -0.00984 -0.00731 -0.12941 D8 -2.22996 -0.00280 0.00104 -0.01579 -0.01463 -2.24459 D9 2.21545 0.00292 0.00143 0.01531 0.01662 2.23206 D10 0.10758 0.00184 -0.00010 0.00935 0.00930 0.11688 D11 -2.17907 0.00090 -0.01068 0.01040 -0.00036 -2.17942 D12 1.99625 -0.00018 -0.01221 0.00445 -0.00767 1.98858 D13 2.23446 0.00272 -0.00107 0.01531 0.01410 2.24856 D14 0.13787 0.00151 -0.00277 0.00879 0.00605 0.14392 D15 -0.10730 -0.00197 0.00008 -0.00998 -0.00996 -0.11726 D16 -2.20389 -0.00319 -0.00162 -0.01651 -0.01801 -2.22190 D17 -1.95611 0.00094 0.01229 -0.00087 0.01132 -1.94479 D18 2.23048 -0.00028 0.01059 -0.00739 0.00328 2.23376 D19 0.56087 0.00018 0.00264 -0.00021 0.00243 0.56330 D20 2.65761 -0.00015 0.00424 -0.00274 0.00134 2.65896 D21 -1.56192 0.00007 0.00003 0.00048 0.00066 -1.56126 D22 -2.58926 -0.00604 0.00817 -0.04085 -0.03171 -2.62096 D23 -0.48315 -0.00352 0.00946 -0.02583 -0.01784 -0.50099 D24 1.51322 -0.00004 -0.01475 -0.00994 -0.02390 1.48931 D25 0.57648 -0.00245 0.01444 -0.01088 0.00434 0.58082 D26 2.68258 0.00007 0.01573 0.00414 0.01821 2.70079 D27 -1.60423 0.00355 -0.00848 0.02003 0.01214 -1.59209 D28 2.64099 0.00672 0.00718 0.04398 0.05087 2.69186 D29 -0.47674 0.01042 0.01336 0.07411 0.08775 -0.38898 D30 -0.53904 -0.00023 -0.00011 0.00242 0.00240 -0.53665 D31 3.01194 0.00518 0.00554 0.02622 0.03182 3.04376 D32 -3.02934 -0.00481 -0.00527 -0.02424 -0.02957 -3.05892 D33 0.52164 0.00060 0.00038 -0.00044 -0.00015 0.52149 D34 -3.02572 -0.00497 -0.00460 -0.02546 -0.03013 -3.05585 D35 0.52925 0.00040 0.00097 -0.00198 -0.00111 0.52814 D36 -0.53700 -0.00042 0.00023 0.00134 0.00168 -0.53532 D37 3.01797 0.00495 0.00579 0.02483 0.03070 3.04867 D38 -0.52073 -0.00056 -0.00108 0.00110 0.00012 -0.52061 D39 3.03083 0.00480 0.00454 0.02450 0.02911 3.05994 D40 -3.01139 -0.00511 -0.00594 -0.02560 -0.03161 -3.04300 D41 0.54017 0.00025 -0.00032 -0.00219 -0.00262 0.53755 D42 -1.17854 0.00971 -0.03516 0.03904 0.00305 -1.17549 D43 1.03612 0.00563 -0.00305 0.02462 0.02185 1.05797 D44 3.07172 0.00791 -0.01842 0.03016 0.01213 3.08385 D45 3.04205 -0.00188 -0.02671 -0.00856 -0.03619 3.00586 D46 -1.02647 -0.00595 0.00539 -0.02297 -0.01739 -1.04386 D47 1.00913 -0.00367 -0.00998 -0.01744 -0.02711 0.98202 D48 0.99522 -0.00028 -0.01431 -0.00316 -0.01806 0.97716 D49 -3.07331 -0.00435 0.01780 -0.01758 0.00074 -3.07256 D50 -1.03770 -0.00207 0.00243 -0.01204 -0.00898 -1.04668 D51 2.95361 0.00824 -0.05285 0.00932 -0.04385 2.90976 D52 -0.96819 -0.01624 0.01743 -0.06141 -0.04376 -1.01195 D53 1.02826 -0.00490 -0.00831 -0.03269 -0.04090 0.98736 D54 -1.12180 0.00080 0.00060 0.00032 0.00093 -1.12086 D55 0.60376 -0.00145 -0.00164 -0.00538 -0.00694 0.59682 D56 1.60695 -0.00391 -0.00467 -0.02166 -0.02599 1.58095 D57 -2.95068 -0.00616 -0.00691 -0.02736 -0.03386 -2.98454 D58 1.12730 -0.00099 -0.00076 -0.00132 -0.00208 1.12522 D59 -0.59363 0.00115 0.00139 0.00382 0.00514 -0.58849 D60 -1.59938 0.00374 0.00457 0.02067 0.02491 -1.57446 D61 2.96288 0.00588 0.00672 0.02582 0.03213 2.99501 D62 1.74112 -0.00079 0.04509 0.00601 0.05164 1.79276 D63 -1.48019 0.00012 0.02391 0.00626 0.03048 -1.44971 D64 -0.49314 0.00310 0.00868 0.02219 0.03163 -0.46150 D65 2.56874 0.00401 -0.01251 0.02244 0.01047 2.57921 D66 -2.50804 -0.00048 0.02871 0.00851 0.03627 -2.47177 D67 0.55384 0.00043 0.00753 0.00877 0.01510 0.56895 D68 -1.11569 0.00068 -0.00012 0.00000 -0.00011 -1.11579 D69 0.59611 -0.00123 -0.00147 -0.00422 -0.00562 0.59049 D70 1.60377 -0.00385 -0.00507 -0.02127 -0.02596 1.57781 D71 -2.96762 -0.00576 -0.00641 -0.02549 -0.03148 -2.99909 D72 1.11953 -0.00071 -0.00037 0.00017 -0.00023 1.11930 D73 -0.58576 0.00121 0.00042 0.00457 0.00492 -0.58084 D74 -1.59952 0.00386 0.00470 0.02155 0.02588 -1.57364 D75 2.97837 0.00578 0.00549 0.02595 0.03103 3.00940 D76 2.68736 0.00931 0.01761 0.06552 0.08273 2.77008 D77 -0.52567 0.00897 -0.00065 0.06207 0.06183 -0.46384 D78 -1.12531 0.00071 0.00045 -0.00010 0.00036 -1.12494 D79 0.59475 -0.00130 -0.00044 -0.00512 -0.00549 0.58927 D80 1.60053 -0.00393 -0.00474 -0.02165 -0.02604 1.57448 D81 -2.96260 -0.00594 -0.00563 -0.02667 -0.03189 -2.99449 D82 1.12333 -0.00071 0.00002 0.00003 0.00002 1.12334 D83 -0.59996 0.00153 0.00163 0.00584 0.00738 -0.59258 D84 -1.60332 0.00392 0.00508 0.02163 0.02634 -1.57698 D85 2.95658 0.00616 0.00669 0.02744 0.03370 2.99028 D86 -1.88897 0.00006 -0.00222 0.00331 0.00113 -1.88784 D87 0.91537 0.00028 -0.00202 0.00299 0.00103 0.91640 D88 0.20440 0.00192 0.00278 0.00914 0.01198 0.21638 D89 3.00874 0.00213 0.00297 0.00882 0.01188 3.02062 D90 1.90944 -0.00033 0.00203 -0.00495 -0.00296 1.90648 D91 -0.91030 -0.00037 0.00187 -0.00343 -0.00164 -0.91194 D92 -0.19596 -0.00209 -0.00288 -0.01015 -0.01309 -0.20905 D93 -3.01569 -0.00213 -0.00304 -0.00863 -0.01177 -3.02747 D94 -1.90759 0.00061 -0.00064 0.00571 0.00513 -1.90246 D95 0.92302 0.00047 -0.00162 0.00380 0.00225 0.92527 D96 0.18918 0.00205 0.00187 0.01040 0.01231 0.20149 D97 3.01979 0.00192 0.00089 0.00848 0.00943 3.02922 D98 1.91877 -0.00063 0.00050 -0.00557 -0.00515 1.91362 D99 -0.90873 -0.00049 0.00068 -0.00347 -0.00288 -0.91161 D100 -0.18735 -0.00205 -0.00213 -0.01014 -0.01231 -0.19967 D101 -3.01485 -0.00191 -0.00195 -0.00804 -0.01005 -3.02490 D102 -1.90778 0.00054 -0.00066 0.00546 0.00486 -1.90292 D103 0.91163 0.00047 -0.00077 0.00341 0.00273 0.91436 D104 0.18510 0.00212 0.00204 0.01073 0.01282 0.19793 D105 3.00451 0.00205 0.00194 0.00868 0.01070 3.01521 D106 1.89741 -0.00045 0.00083 -0.00489 -0.00410 1.89330 D107 -0.93365 -0.00043 0.00163 -0.00361 -0.00204 -0.93569 D108 -0.18581 -0.00210 -0.00179 -0.01063 -0.01247 -0.19829 D109 -3.01687 -0.00208 -0.00099 -0.00935 -0.01041 -3.02728 D110 -0.42129 -0.00020 0.00057 0.00118 0.00176 -0.41952 D111 2.44013 -0.00128 -0.00020 -0.00395 -0.00415 2.43598 D112 -2.48391 0.00261 0.00207 0.00860 0.01060 -2.47331 D113 0.37751 0.00154 0.00130 0.00346 0.00468 0.38219 D114 -0.62267 0.00046 0.00084 -0.00035 0.00036 -0.62230 D115 -2.45443 0.00110 0.00101 0.00123 0.00217 -2.45226 D116 2.85380 0.00507 0.00490 0.02090 0.02536 2.87916 D117 0.99147 -0.00053 -0.00009 0.00128 0.00133 0.99281 D118 -0.84029 0.00010 0.00008 0.00286 0.00314 -0.83716 D119 -1.81524 0.00407 0.00397 0.02253 0.02633 -1.78891 D120 0.40879 0.00046 -0.00040 0.00027 -0.00013 0.40866 D121 -2.43650 0.00135 0.00035 0.00426 0.00462 -2.43188 D122 2.46527 -0.00227 -0.00183 -0.00683 -0.00858 2.45669 D123 -0.38002 -0.00138 -0.00108 -0.00284 -0.00384 -0.38385 D124 0.62761 -0.00044 -0.00086 0.00055 -0.00018 0.62743 D125 2.44403 -0.00106 -0.00103 -0.00112 -0.00208 2.44195 D126 -2.85128 -0.00526 -0.00520 -0.02179 -0.02652 -2.87781 D127 -0.98320 0.00044 -0.00001 -0.00162 -0.00176 -0.98496 D128 0.83322 -0.00018 -0.00017 -0.00329 -0.00366 0.82956 D129 1.82109 -0.00438 -0.00435 -0.02396 -0.02810 1.79299 D130 -1.33438 -0.00158 -0.00031 -0.00562 -0.00606 -1.34044 D131 -3.13158 0.00159 0.00143 0.00319 0.00461 -3.12697 D132 1.51810 -0.00151 -0.00017 -0.00660 -0.00693 1.51117 D133 -0.27910 0.00167 0.00157 0.00222 0.00374 -0.27536 D134 1.35542 0.00129 0.00012 0.00387 0.00413 1.35955 D135 -3.11496 -0.00212 -0.00183 -0.00555 -0.00736 -3.12232 D136 -1.50996 0.00132 -0.00003 0.00567 0.00579 -1.50416 D137 0.30285 -0.00209 -0.00198 -0.00376 -0.00569 0.29715 D138 -0.41746 -0.00047 -0.00013 0.00011 0.00002 -0.41744 D139 2.44801 -0.00155 -0.00106 -0.00492 -0.00599 2.44203 D140 -2.48148 0.00252 0.00196 0.00787 0.00979 -2.47169 D141 0.38399 0.00143 0.00103 0.00284 0.00379 0.38778 D142 -0.62042 0.00032 0.00031 -0.00084 -0.00065 -0.62107 D143 2.86800 0.00452 0.00438 0.01900 0.02286 2.89086 D144 -2.46517 0.00098 0.00077 0.00107 0.00174 -2.46342 D145 0.98577 -0.00042 -0.00026 0.00205 0.00194 0.98771 D146 -1.80900 0.00379 0.00381 0.02189 0.02544 -1.78356 D147 -0.85898 0.00025 0.00021 0.00396 0.00433 -0.85465 D148 0.41602 0.00049 0.00030 -0.00026 -0.00001 0.41601 D149 -2.45013 0.00160 0.00169 0.00489 0.00659 -2.44353 D150 2.48066 -0.00244 -0.00199 -0.00766 -0.00961 2.47105 D151 -0.38549 -0.00133 -0.00060 -0.00250 -0.00301 -0.38850 D152 0.61455 -0.00042 -0.00051 0.00062 0.00023 0.61478 D153 2.45740 -0.00108 -0.00064 -0.00152 -0.00206 2.45534 D154 -2.87384 -0.00473 -0.00439 -0.01998 -0.02386 -2.89769 D155 -0.98328 0.00035 -0.00056 -0.00200 -0.00269 -0.98597 D156 0.85957 -0.00031 -0.00069 -0.00414 -0.00499 0.85458 D157 1.81152 -0.00396 -0.00444 -0.02260 -0.02678 1.78474 D158 -0.42220 -0.00031 -0.00024 0.00090 0.00070 -0.42150 D159 2.44827 -0.00134 -0.00149 -0.00389 -0.00539 2.44289 D160 -2.48279 0.00252 0.00196 0.00795 0.00985 -2.47294 D161 0.38769 0.00148 0.00071 0.00315 0.00376 0.39145 D162 -0.62967 0.00055 0.00062 0.00012 0.00061 -0.62905 D163 -2.47748 0.00130 0.00078 0.00278 0.00347 -2.47401 D164 2.85502 0.00508 0.00477 0.02181 0.02605 2.88107 D165 0.97901 -0.00047 0.00052 0.00148 0.00212 0.98113 D166 -0.86880 0.00027 0.00067 0.00414 0.00498 -0.86383 D167 -1.81949 0.00406 0.00466 0.02317 0.02755 -1.79194 D168 0.42268 0.00026 0.00005 -0.00120 -0.00119 0.42149 D169 -2.43695 0.00138 0.00097 0.00422 0.00519 -2.43176 D170 2.48469 -0.00272 -0.00210 -0.00901 -0.01105 2.47364 D171 -0.37493 -0.00160 -0.00117 -0.00358 -0.00467 -0.37960 D172 0.62109 -0.00044 -0.00037 0.00009 -0.00014 0.62095 D173 -2.85649 -0.00502 -0.00464 -0.02071 -0.02490 -2.88139 D174 2.45077 -0.00116 -0.00074 -0.00163 -0.00228 2.44849 D175 -0.99319 0.00064 0.00038 -0.00112 -0.00089 -0.99408 D176 1.81242 -0.00395 -0.00390 -0.02192 -0.02565 1.78676 D177 0.83649 -0.00008 0.00001 -0.00284 -0.00303 0.83346 D178 -1.34954 -0.00156 -0.00113 -0.00477 -0.00602 -1.35556 D179 3.09218 0.00198 0.00198 0.00536 0.00729 3.09947 D180 1.52584 -0.00172 -0.00181 -0.00687 -0.00883 1.51701 D181 -0.31562 0.00183 0.00130 0.00326 0.00448 -0.31114 D182 1.35043 0.00144 0.00093 0.00451 0.00555 1.35598 D183 -3.09175 -0.00201 -0.00137 -0.00561 -0.00695 -3.09870 D184 -1.52094 0.00162 0.00074 0.00691 0.00781 -1.51313 D185 0.32007 -0.00183 -0.00155 -0.00321 -0.00469 0.31538 D186 -1.35564 -0.00123 -0.00077 -0.00341 -0.00431 -1.35995 D187 3.11433 0.00221 0.00139 0.00595 0.00733 3.12166 D188 1.50929 -0.00132 -0.00053 -0.00560 -0.00629 1.50301 D189 -0.30392 0.00212 0.00162 0.00376 0.00535 -0.29857 D190 1.35454 0.00154 0.00117 0.00503 0.00632 1.36086 D191 -3.08787 -0.00185 -0.00184 -0.00474 -0.00654 -3.09440 D192 -1.52136 0.00154 0.00168 0.00634 0.00817 -1.51319 D193 0.31942 -0.00185 -0.00133 -0.00342 -0.00469 0.31473 D194 0.99457 0.00186 0.00176 0.00557 0.00727 1.00184 D195 -1.03373 -0.00185 -0.00108 -0.00457 -0.00563 -1.03936 D196 -0.97866 -0.00188 -0.00174 -0.00563 -0.00730 -0.98596 D197 1.04861 0.00181 0.00099 0.00450 0.00545 1.05406 D198 -0.74617 0.00071 0.00077 0.00169 0.00243 -0.74374 D199 -0.65707 -0.00012 -0.00006 -0.00184 -0.00197 -0.65903 D200 0.77247 -0.00052 -0.00030 -0.00209 -0.00233 0.77014 D201 0.86157 -0.00135 -0.00113 -0.00562 -0.00672 0.85485 D202 0.72303 -0.00047 -0.00057 -0.00075 -0.00130 0.72173 D203 0.61687 0.00006 0.00001 0.00138 0.00144 0.61831 D204 -0.79147 0.00063 0.00038 0.00262 0.00294 -0.78853 D205 -0.89763 0.00115 0.00096 0.00475 0.00569 -0.89195 D206 1.03521 0.00202 0.00151 0.00515 0.00665 1.04186 D207 -0.99316 -0.00192 -0.00164 -0.00597 -0.00755 -1.00071 D208 -0.77662 0.00042 0.00027 0.00171 0.00192 -0.77470 D209 -0.86643 0.00133 0.00083 0.00558 0.00639 -0.86004 D210 0.74391 -0.00072 -0.00024 -0.00178 -0.00200 0.74191 D211 0.65410 0.00020 0.00032 0.00210 0.00247 0.65657 Item Value Threshold Converged? Maximum Force 0.059086 0.000450 NO RMS Force 0.008727 0.000300 NO Maximum Displacement 0.274708 0.001800 NO RMS Displacement 0.071527 0.001200 NO Predicted change in Energy=-7.133087D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.099664 0.222704 -4.363615 2 6 0 -5.451451 -0.022962 -9.481648 3 34 0 -4.683067 -0.133388 0.037779 4 6 0 -4.571048 -0.159234 -8.213540 5 48 0 -2.075606 -0.216397 0.273666 6 6 0 -3.122607 0.466728 -7.967035 7 48 0 -5.869452 2.065353 0.825145 8 6 0 -1.844978 0.072724 -8.696646 9 48 0 -5.964962 -2.378718 0.454936 10 8 0 -1.283170 0.679046 -9.594767 11 1 0 -3.186670 1.556240 -8.031159 12 34 0 -2.335212 0.113552 -3.967612 13 8 0 -6.684466 -0.056552 -9.332941 14 34 0 -6.314440 2.528371 -3.389262 15 8 0 -4.950670 0.062099 -10.741389 16 34 0 -6.420381 -2.164536 -3.785907 17 8 0 -1.253479 -1.055243 -8.142547 18 34 0 -0.761502 2.013776 0.057901 19 1 0 -5.615014 -0.264304 -11.392691 20 34 0 -0.853182 -2.441582 -0.278309 21 1 0 -0.655704 -1.485564 -8.794938 22 48 0 -1.661028 -2.178341 -2.790150 23 16 0 -5.666691 0.556371 -6.855940 24 48 0 -1.585394 2.172472 -2.457061 25 34 0 -8.470555 2.119381 0.792213 26 1 0 -4.477496 -1.243483 -8.070189 27 34 0 -4.551980 4.299230 0.627708 28 34 0 -4.751103 -4.608499 -0.097054 29 1 0 -2.915045 0.170898 -6.935405 30 34 0 -8.562416 -2.327168 0.419891 31 48 0 -4.563335 3.967079 -2.006683 32 48 0 -8.367571 1.849013 -1.848241 33 48 0 -8.445634 -1.651083 -2.142535 34 48 0 -4.732382 -3.872291 -2.649349 35 48 0 -1.920964 4.218033 0.974603 36 48 0 -2.126995 -4.702013 0.283944 37 34 0 -2.223384 4.679293 -3.015214 38 34 0 -2.410812 -4.536767 -3.735603 39 48 0 -1.110654 6.145625 -1.135012 40 34 0 -0.487241 6.377279 1.349269 41 48 0 -1.430618 -6.326096 -2.071525 42 34 0 -0.829527 -6.973792 0.342817 43 48 0 -9.756856 -0.139461 1.327685 44 34 0 -10.272015 0.196701 -2.654054 45 34 0 -12.316161 -0.189607 1.886188 46 48 0 -11.966420 0.113112 -0.646726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.135987 0.000000 3 Se 4.435383 9.551025 0.000000 4 C 3.904770 1.549767 8.252119 0.000000 5 Cd 5.553568 10.324722 2.619425 8.846646 0.000000 6 C 4.117394 2.820880 8.177543 1.597052 8.334987 7 Cd 5.559781 10.524531 2.619526 9.398535 4.461366 8 C 5.421313 3.692159 9.186262 2.778247 8.977933 9 Cd 5.543877 10.224919 2.618927 9.056024 4.453715 10 O 6.491442 4.228496 10.247209 3.663419 9.940610 11 H 4.346118 3.118819 8.378651 2.211927 8.564275 12 Se 2.794804 6.335154 4.649361 4.806379 4.262006 13 O 5.223388 1.242404 9.582374 2.393771 10.656173 14 Se 2.782291 6.661171 4.635833 5.791052 6.238470 15 O 6.381535 1.358295 10.784261 2.565760 11.387492 16 Se 2.788719 6.161706 4.665232 5.200499 6.257192 17 O 5.541355 4.525678 8.917938 3.437169 8.497776 18 Se 6.448054 10.823443 4.470950 9.362230 2.597517 19 H 7.064748 1.933154 11.469145 3.347821 12.191537 20 Se 6.466897 10.568597 4.482822 9.055359 2.598161 21 H 6.504121 5.060629 9.801271 4.174577 9.266416 22 Cd 4.479401 7.986809 4.616463 6.477512 3.661702 23 S 2.577700 2.697460 6.997617 1.885630 8.020246 24 Cd 4.448218 8.313311 4.597478 6.891156 3.661130 25 Se 6.445375 10.920478 4.470929 10.074812 6.827894 26 H 4.034289 2.104870 8.186190 1.097678 8.743219 27 Se 6.467714 11.031294 4.473623 9.901814 5.162234 28 Se 6.454887 10.468440 4.477659 9.257738 5.156189 29 H 3.374811 3.599206 7.200263 2.117772 7.268106 30 Se 6.432296 10.631459 4.473033 9.755362 6.823155 31 Cd 4.456807 8.519641 4.583447 7.453294 5.374966 32 Cd 4.432968 8.383134 4.589396 7.678781 6.953937 33 Cd 4.431680 8.091878 4.605873 7.354939 6.962299 34 Cd 4.454502 7.874941 4.604615 6.691265 5.382196 35 Cd 7.386703 11.823010 5.238485 10.516910 4.492149 36 Cd 7.395229 11.327502 5.240843 9.940697 4.485922 37 Se 5.472875 8.622435 6.207472 7.479670 5.899691 38 Se 5.502443 7.914351 6.228266 6.624298 5.903574 39 Cd 7.836905 11.249903 7.318714 10.091141 6.587171 40 Se 9.580725 13.524616 7.855810 12.282133 6.867051 41 Cd 7.848717 10.526467 7.305971 9.252936 6.576043 42 Se 9.600736 12.891716 7.857096 11.560641 6.871672 43 Cd 7.362846 11.635796 5.235191 10.859464 7.753611 44 Se 5.447613 8.360749 6.212186 7.970922 8.713399 45 Se 9.555515 13.280801 7.853909 12.727615 10.366770 46 Cd 7.808944 10.978122 7.319599 10.584062 9.939009 6 7 8 9 10 6 C 0.000000 7 Cd 9.348967 0.000000 8 C 1.523125 10.527653 0.000000 9 Cd 9.333013 4.460487 10.331277 0.000000 10 O 2.465384 11.468670 1.220604 11.500679 0.000000 11 H 1.093276 9.267720 2.108039 9.757899 2.614890 12 Se 4.091467 6.266650 4.754552 6.240627 5.752517 13 O 3.850502 10.409296 4.882851 10.085270 5.457440 14 Se 5.949299 4.263054 7.360340 6.243357 8.200120 15 O 3.347026 11.774629 3.718388 11.504089 3.891776 16 Se 5.939755 6.281504 7.074956 4.270601 8.259524 17 O 2.416783 10.557691 1.388959 9.892743 2.262207 18 Se 8.506925 5.165508 9.032370 6.821117 9.758465 19 H 4.299025 12.440561 4.647087 12.039911 4.784068 20 Se 8.527899 6.833230 8.841595 5.164484 9.834612 21 H 3.253072 11.503833 1.962727 10.702621 2.391438 22 Cd 5.994393 6.984993 6.323594 5.393939 7.389875 23 S 2.777576 7.830531 4.269380 7.883693 5.170249 24 Cd 5.969288 5.397917 6.588532 6.955118 7.298528 25 Se 10.395010 2.601873 11.752682 5.159908 12.713081 26 H 2.184305 9.592336 3.009153 8.728062 4.027924 27 Se 9.518444 2.600946 10.589372 6.827983 11.326510 28 Se 9.505079 6.829455 10.213345 2.598090 11.410138 29 H 1.093095 8.517254 2.063166 8.391643 3.161239 30 Se 10.379687 5.168223 11.575609 2.598202 12.740413 31 Cd 7.060733 3.652636 8.204333 6.949335 8.896610 32 Cd 8.176796 3.665296 9.622894 5.380601 10.562491 33 Cd 8.169733 5.408857 9.460262 3.664702 10.595572 34 Cd 7.049556 6.972851 7.776249 3.658770 8.991694 35 Cd 9.770830 4.499659 10.522473 7.755069 11.164354 36 Cd 9.787021 7.752169 10.174903 4.489647 11.280814 37 Se 6.563141 5.905494 7.324093 8.709585 7.757351 38 Se 6.591406 8.737883 6.795552 5.903369 7.925029 39 Cd 9.109026 6.567875 9.726133 9.937638 10.073763 40 Se 11.343424 6.916329 11.937809 10.366906 12.364275 41 Cd 9.152176 9.925239 9.220023 6.521125 10.280706 42 Se 11.387414 10.360484 11.506365 6.892022 12.550988 43 Cd 11.435582 4.497295 12.772238 4.489368 13.848222 44 Se 8.911493 5.914326 10.370306 5.903330 11.366859 45 Se 13.492153 6.911636 14.889959 6.868655 15.946591 46 Cd 11.485860 6.568917 12.932380 6.590931 13.947026 11 12 13 14 15 11 H 0.000000 12 Se 4.395309 0.000000 13 O 4.065749 6.908813 0.000000 14 Se 5.681125 4.690426 6.492000 0.000000 15 O 3.562233 7.261358 2.236930 7.873762 0.000000 16 Se 6.505630 4.680952 5.939942 4.710830 7.449609 17 O 3.251073 4.468368 5.648897 7.813407 4.655282 18 Se 8.457167 4.721459 11.294055 6.556132 11.746610 19 H 4.528922 8.125987 2.330120 8.505474 0.985944 20 Se 9.029641 4.726106 11.030802 8.012727 11.512335 21 H 4.030101 5.355464 6.219123 8.795129 4.962929 22 Cd 6.613838 2.663403 8.517337 6.645774 8.891767 23 S 2.920853 4.431397 2.747194 4.040572 3.981670 24 Cd 5.832186 2.661418 8.845723 4.833171 9.187429 25 Se 10.299926 8.020083 10.509213 4.722377 12.232988 26 H 3.083214 4.823076 2.806077 6.285882 3.010606 27 Se 9.184990 6.599313 11.078577 4.730566 12.139547 28 Se 10.168652 6.566241 10.476627 8.013586 11.625669 29 H 1.787072 3.024449 4.473080 5.448733 4.317536 30 Se 10.742427 7.999086 10.188234 6.568051 11.971945 31 Cd 6.633375 4.864098 8.623391 2.654765 9.575698 32 Cd 8.071922 6.625173 7.904730 2.655489 9.693109 33 Cd 8.521709 6.616805 7.572726 4.854292 9.438753 34 Cd 7.798849 4.834375 7.939829 6.634670 9.000454 35 Cd 9.475806 6.437691 12.132951 6.418794 12.795131 36 Cd 10.460859 6.427188 11.611861 9.127189 12.338066 37 Se 5.986742 4.665358 9.068801 4.637145 9.404804 38 Se 7.495231 4.656716 8.346654 8.079259 8.756796 39 Cd 8.539856 6.775623 11.693606 6.726482 12.001562 40 Se 10.886770 8.421312 13.925136 8.439433 14.352272 41 Cd 10.036542 6.773662 10.937927 10.197535 11.329887 42 Se 12.183639 8.430737 13.257029 11.588951 13.760349 43 Cd 11.559875 9.120581 11.094837 6.420058 12.992406 44 Se 8.997984 8.045197 7.585656 4.651840 9.681933 45 Se 13.592253 11.574896 12.553985 8.440286 14.620859 46 Cd 11.562719 10.187662 10.167505 6.730517 12.293314 16 17 18 19 20 16 Se 0.000000 17 O 6.848921 0.000000 18 Se 8.015988 8.769736 0.000000 19 H 7.881792 5.496544 12.643666 0.000000 20 Se 6.585872 7.995525 4.468966 12.285970 0.000000 21 H 7.667000 0.983933 9.519944 5.730144 8.572394 22 Cd 4.862424 5.484123 5.147270 9.659257 2.651651 23 S 4.170909 4.871251 8.601518 4.610670 8.684631 24 Cd 6.629674 6.546225 2.651230 10.100554 5.154860 25 Se 6.596541 11.916139 7.744667 12.740014 8.942750 26 H 4.793559 3.230318 9.512318 3.645786 8.676663 27 Se 8.046812 10.792028 4.462701 12.901390 7.742126 28 Se 4.729385 9.465145 7.732753 12.133004 4.463427 29 H 5.259370 2.391948 7.545879 5.229400 7.442665 30 Se 4.722658 11.329329 8.934713 12.348266 7.741632 31 Cd 6.649133 8.592305 4.746771 10.349289 7.604173 32 Cd 4.863607 9.932940 7.843011 10.155747 8.794313 33 Cd 2.658187 9.385215 8.793122 9.772459 7.857834 34 Cd 2.656602 7.086166 7.598873 9.499612 4.766230 35 Cd 9.145732 10.553455 2.653949 13.663357 6.860060 36 Cd 6.437053 9.223216 6.856930 12.969323 2.654859 37 Se 8.065156 7.753397 4.322745 10.301670 7.750804 38 Se 4.659040 5.734247 7.747290 9.335515 4.332308 39 Cd 10.211720 10.048803 4.314756 12.907223 8.633675 40 Se 11.598913 12.079904 4.558838 15.256547 8.975256 41 Cd 6.719779 8.041802 8.633403 11.880177 4.317234 42 Se 8.451803 10.354244 8.992340 14.340163 4.574636 43 Cd 6.432871 12.760540 9.336229 13.378281 9.335652 44 Se 4.657426 10.631318 10.055164 9.912818 10.065740 45 Se 8.416248 14.956864 11.904103 14.874124 11.880923 46 Cd 6.767620 13.127052 11.386800 12.488337 11.409042 21 22 23 24 25 21 H 0.000000 22 Cd 6.127650 0.000000 23 S 5.747973 6.328873 0.000000 24 Cd 7.376600 4.364200 6.214411 0.000000 25 Se 12.883361 8.813252 8.294511 7.613544 0.000000 26 H 3.897430 6.056836 2.475491 7.179151 10.285697 27 Se 11.723099 7.873899 8.441361 4.779072 4.487097 28 Se 10.108324 4.765186 8.555509 7.846842 7.738830 29 H 3.362492 4.926929 2.779650 5.082307 9.714750 30 Se 12.171174 7.612862 8.344923 8.786493 4.463055 31 Cd 9.543653 6.841301 6.030392 3.505937 5.149192 32 Cd 10.901784 7.879371 5.834615 6.817127 2.656258 33 Cd 10.245237 6.835809 5.900133 7.860114 4.778051 34 Cd 7.751389 3.510342 6.179109 6.817600 7.856108 35 Cd 11.383139 7.426610 9.421022 4.009146 6.880026 36 Cd 9.743528 4.004510 9.547670 7.420579 9.329015 37 Se 8.594666 6.884334 6.603486 2.646265 7.750923 38 Se 6.163369 2.649194 6.802742 6.879671 10.076007 39 Cd 10.822037 8.504752 9.204687 4.214159 8.607728 40 Se 12.835794 9.576596 11.315261 5.777066 9.064950 41 Cd 8.320789 4.215849 9.391660 8.508716 11.361681 42 Se 10.660649 5.788197 11.485801 9.595041 11.885835 43 Cd 13.678833 9.308922 9.175258 9.297426 2.653991 44 Se 11.533166 8.933557 6.244536 8.910660 4.338054 45 Se 15.866071 11.804874 11.008939 11.814931 4.617022 46 Cd 14.031444 10.772471 8.856490 10.737038 4.279805 26 27 28 29 30 26 H 0.000000 27 Se 10.314098 0.000000 28 Se 8.658468 8.939383 0.000000 29 H 2.393629 8.770596 8.542646 0.000000 30 Se 9.483797 7.748286 4.471891 9.603828 0.000000 31 Cd 7.995214 2.655271 8.787633 6.435850 7.842095 32 Cd 7.962968 5.166491 7.605587 7.643648 4.756350 33 Cd 7.144882 7.631580 5.155566 7.541792 2.652688 34 Cd 6.030016 8.805987 2.656420 6.166066 5.145562 35 Cd 10.870708 2.655028 9.330907 8.940679 9.341106 36 Cd 9.342260 9.328510 2.653272 8.745587 6.860978 37 Se 8.106360 4.340241 10.058236 6.014310 10.053545 38 Se 5.822846 10.084538 4.326794 5.714464 7.745495 39 Cd 10.678540 4.284749 11.400939 8.520432 11.390114 40 Se 12.756345 4.621801 11.872645 10.632461 11.909643 41 Cd 8.432104 11.398522 4.227801 8.250563 8.547580 42 Se 10.813084 11.875136 4.600746 10.410020 9.021898 43 Cd 10.835615 6.876240 6.860011 10.732444 2.652704 44 Se 8.061334 7.766563 7.752978 8.512088 4.329178 45 Se 12.715532 9.056265 8.982759 12.896955 4.561775 46 Cd 10.631657 8.609395 8.640402 11.021715 4.322023 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.357008 0.000000 33 Cd 6.830406 3.513314 0.000000 34 Cd 7.867485 6.825664 4.356474 0.000000 35 Cd 3.991638 7.425595 9.313130 9.300024 0.000000 36 Cd 9.291711 9.295534 7.424363 4.010074 8.949117 37 Se 2.645705 6.864645 8.919172 8.919558 4.027762 38 Se 8.940801 8.934388 6.876344 2.647859 9.953518 39 Cd 4.174551 8.463594 10.752008 10.759589 2.970301 40 Se 5.803966 9.634774 11.831454 11.792533 2.618831 41 Cd 10.759534 10.723972 8.430376 4.154116 10.986264 42 Se 11.796785 11.809519 9.618383 5.814177 11.262653 43 Cd 7.413119 3.996329 4.005837 7.415940 8.972939 44 Se 6.871962 2.646955 2.647947 6.873446 9.953809 45 Se 9.619708 5.804592 5.774729 9.573242 11.327771 46 Cd 8.456252 4.172373 4.212572 8.498544 10.972250 36 37 38 39 40 36 Cd 0.000000 37 Se 9.944981 0.000000 38 Se 4.032941 9.246072 0.000000 39 Cd 10.987157 2.631247 11.070997 0.000000 40 Se 11.250529 4.994604 12.193131 2.571762 0.000000 41 Cd 2.944626 11.074187 2.632800 12.510925 13.189675 42 Se 2.616844 12.207113 5.007302 13.205382 13.393326 43 Cd 8.951037 9.941547 9.946735 10.969229 11.331113 44 Se 9.948396 9.219790 9.239804 11.028496 12.246140 45 Se 11.258246 12.230866 12.190909 13.222185 13.540149 46 Cd 10.993901 11.017554 11.066715 12.428889 13.228580 41 42 43 44 45 41 Cd 0.000000 42 Se 2.570967 0.000000 43 Cd 10.915829 11.286065 0.000000 44 Se 11.002569 12.229383 4.028975 0.000000 45 Se 13.107823 13.429443 2.620016 4.994153 0.000000 46 Cd 12.429665 13.237590 2.973931 2.628186 2.574803 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.186712 -0.035029 2.917568 2 6 0 -0.890575 -0.763177 7.952718 3 34 0 0.232474 0.049767 -1.497148 4 6 0 -1.512739 -0.656423 6.537340 5 48 0 -2.264192 0.383995 -2.215717 6 6 0 -2.787535 0.200846 6.100808 7 48 0 1.832471 2.101423 -1.801504 8 6 0 -4.225064 -0.054808 6.534467 9 48 0 1.261827 -2.320797 -1.920982 10 8 0 -4.867912 0.551663 7.376377 11 1 0 -2.593331 1.258617 6.297421 12 34 0 -2.807628 0.310838 2.010868 13 8 0 0.331879 -0.970953 8.030188 14 34 0 1.492063 2.133425 2.447817 15 8 0 -1.614942 -0.709878 9.100506 16 34 0 0.893275 -2.537662 2.328155 17 8 0 -4.839643 -1.028908 5.758175 18 34 0 -3.286982 2.761556 -1.996172 19 1 0 -1.141982 -1.187289 9.821944 20 34 0 -3.856116 -1.668323 -2.150822 21 1 0 -5.606448 -1.417054 6.237213 22 48 0 -3.533702 -1.744195 0.480061 23 16 0 -0.084964 -0.003320 5.493064 24 48 0 -2.963485 2.580030 0.628978 25 34 0 4.359280 1.756784 -1.285554 26 1 0 -1.719204 -1.697833 6.258531 27 34 0 0.810529 4.484693 -1.600060 28 34 0 -0.322392 -4.378944 -1.855016 29 1 0 -2.824233 0.028282 5.022044 30 34 0 3.784345 -2.667502 -1.403916 31 48 0 0.256087 3.933104 0.937421 32 48 0 3.700798 1.282890 1.243780 33 48 0 3.253585 -2.200658 1.152860 34 48 0 -0.747927 -3.866930 0.716623 35 48 0 -1.686803 4.833670 -2.431159 36 48 0 -2.807902 -4.040262 -2.719531 37 34 0 -2.121456 4.904586 1.572454 38 34 0 -3.305813 -4.260541 1.276489 39 48 0 -2.635302 6.676590 -0.303559 40 34 0 -2.718334 7.209479 -2.818136 41 48 0 -4.166039 -5.733035 -0.729354 42 34 0 -4.358004 -6.075412 -3.270180 43 48 0 5.414533 -0.617752 -1.825637 44 34 0 5.171476 -0.701656 2.195125 45 34 0 8.003963 -1.008618 -1.906625 46 48 0 7.203219 -0.871577 0.536659 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0094189 0.0092713 0.0068895 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5303.6124714613 Hartrees. Warning! Se atom 3 may be hypervalent but has no d functions. Warning! Se atom 14 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 20 may be hypervalent but has no d functions. Warning! Se atom 25 may be hypervalent but has no d functions. Warning! Se atom 27 may be hypervalent but has no d functions. Warning! Se atom 28 may be hypervalent but has no d functions. Warning! Se atom 30 may be hypervalent but has no d functions. Warning! Se atom 37 may be hypervalent but has no d functions. Warning! Se atom 38 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 19878 LenP2D= 48786. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -1384.27648796 A.U. after 24 cycles Convg = 0.8453D-08 -V/T = 2.1926 = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5015 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7531, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 19878 LenP2D= 48786. 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 0.005448707 -0.004962096 0.021595024 2 6 -0.013333093 0.005769263 0.009938735 3 34 -0.000269580 -0.000008148 -0.000272816 4 6 0.023633549 -0.000816539 -0.013221298 5 48 -0.002932036 -0.000445756 0.006728426 6 6 -0.008710669 0.003804577 0.001924095 7 48 0.002591526 -0.003679048 0.006000582 8 6 -0.011524858 -0.011572871 0.003691099 9 48 0.002558566 0.002870133 0.006509251 10 8 0.003374947 0.015123095 -0.020579152 11 1 -0.001794726 0.000628544 0.000215003 12 34 -0.001361036 0.000848003 -0.006414749 13 8 -0.008578602 -0.006454476 0.001193839 14 34 -0.000535425 0.000102215 -0.006860752 15 8 0.027181059 -0.010481263 -0.002075832 16 34 -0.001066093 0.000367863 -0.005887949 17 8 -0.012227274 -0.015158539 0.000082005 18 34 0.015724983 -0.001231875 0.001561381 19 1 -0.000858361 0.008536820 -0.000788621 20 34 0.015609521 0.000181852 0.001646528 21 1 0.006985384 0.003742104 0.004353104 22 48 0.004962721 0.006638730 0.000956148 23 16 -0.007598402 0.007860199 -0.007101605 24 48 0.004980223 -0.007084448 0.000192352 25 34 -0.007118955 0.013443536 0.004836837 26 1 -0.001411973 -0.000933377 0.002437894 27 34 -0.007769193 0.012914408 0.004894552 28 34 -0.008145031 -0.013439852 0.002453776 29 1 0.001065364 0.004803673 0.004424111 30 34 -0.007527644 -0.013835324 0.002788197 31 48 -0.008040933 0.000959899 0.001925474 32 48 0.003658662 0.007466721 0.001154625 33 48 0.003493945 -0.008032009 -0.000129848 34 48 -0.008252956 -0.000615477 0.001830233 35 48 -0.002615713 -0.008473919 0.014221096 36 48 -0.002307611 0.007327490 0.016277013 37 34 0.004799407 0.013484748 -0.017920061 38 34 0.004323069 -0.010883022 -0.019470660 39 48 0.004650463 0.006389434 -0.001651319 40 34 0.002592693 0.006893479 -0.004303656 41 48 0.004535690 -0.006963477 -0.003700244 42 34 0.002386520 -0.006424270 -0.005260461 43 48 0.010269815 -0.001709721 0.013313418 44 34 -0.015532226 0.002315013 -0.016530103 45 34 -0.007769031 0.001246447 -0.003399275 46 48 -0.007545394 -0.000512739 -0.001576398 ------------------------------------------------------------------- Cartesian Forces: Max 0.027181059 RMS 0.008277237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.039935228 RMS 0.005786411 Search for a local minimum. Step number 4 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.22D-02 DEPred=-7.13D-02 R= 1.01D+00 SS= 1.41D+00 RLast= 6.46D-01 DXNew= 8.4853D-01 1.9382D+00 Trust test= 1.01D+00 RLast= 6.46D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.00235 0.00246 0.00498 Eigenvalues --- 0.00525 0.00647 0.00891 0.00896 0.00952 Eigenvalues --- 0.01131 0.01295 0.01304 0.01336 0.01367 Eigenvalues --- 0.01431 0.01622 0.01730 0.01737 0.02000 Eigenvalues --- 0.02010 0.02664 0.02823 0.03027 0.03064 Eigenvalues --- 0.03234 0.03631 0.03780 0.03896 0.03910 Eigenvalues --- 0.04112 0.04328 0.04379 0.04535 0.04799 Eigenvalues --- 0.04842 0.04996 0.05168 0.06157 0.06725 Eigenvalues --- 0.06762 0.07216 0.07342 0.07450 0.07505 Eigenvalues --- 0.07553 0.07717 0.07976 0.07983 0.08260 Eigenvalues --- 0.08330 0.08435 0.08576 0.08580 0.08638 Eigenvalues --- 0.08657 0.08805 0.08862 0.08872 0.08892 Eigenvalues --- 0.09105 0.09193 0.09312 0.09335 0.09337 Eigenvalues --- 0.09359 0.09462 0.09499 0.09599 0.09604 Eigenvalues --- 0.09658 0.09711 0.09934 0.10032 0.10303 Eigenvalues --- 0.10314 0.10334 0.10358 0.10380 0.10675 Eigenvalues --- 0.11075 0.11176 0.11236 0.11276 0.11340 Eigenvalues --- 0.11554 0.11577 0.11612 0.11973 0.12008 Eigenvalues --- 0.12347 0.12362 0.12619 0.12717 0.13885 Eigenvalues --- 0.14017 0.14030 0.14348 0.15222 0.15271 Eigenvalues --- 0.15428 0.15537 0.15682 0.15892 0.15992 Eigenvalues --- 0.16003 0.16525 0.17217 0.17423 0.17497 Eigenvalues --- 0.19062 0.19121 0.20580 0.21837 0.23865 Eigenvalues --- 0.24658 0.24960 0.25073 0.26900 0.27607 Eigenvalues --- 0.28519 0.28619 0.29029 0.37198 0.37243 Eigenvalues --- 0.37310 0.40828 0.40949 0.42140 0.54850 Eigenvalues --- 0.55417 0.56130 RFO step: Lambda=-5.81753304D-02 EMin= 2.30018471D-03 Quartic linear search produced a step of 0.96427. Iteration 1 RMS(Cart)= 0.14986471 RMS(Int)= 0.00749233 Iteration 2 RMS(Cart)= 0.01780348 RMS(Int)= 0.00064876 Iteration 3 RMS(Cart)= 0.00025573 RMS(Int)= 0.00063648 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00063648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.28141 0.00311 0.03750 0.00570 0.04296 5.32437 R2 5.25777 0.00346 0.03494 0.00492 0.03961 5.29738 R3 5.26991 0.00441 0.04485 0.00388 0.04855 5.31846 R4 4.87115 0.01646 0.12592 0.05829 0.18421 5.05536 R5 2.92864 -0.00950 -0.02215 -0.02028 -0.04243 2.88621 R6 2.34780 0.00883 -0.10088 0.09717 -0.00371 2.34409 R7 2.56681 0.01224 -0.01002 0.03699 0.02696 2.59377 R8 4.95000 0.01028 0.08318 0.02947 0.11366 5.06366 R9 4.95019 0.00999 0.08246 0.02779 0.11124 5.06142 R10 4.94905 0.01005 0.08396 0.02635 0.11131 5.06037 R11 3.01799 -0.02108 -0.03190 -0.04979 -0.08169 2.93630 R12 3.56332 0.00939 0.07757 -0.01673 0.06083 3.62416 R13 2.07431 0.00112 0.01604 -0.00696 0.00908 2.08339 R14 4.90860 0.01090 0.09106 0.03292 0.12462 5.03322 R15 4.90981 0.01090 0.09048 0.03328 0.12438 5.03420 R16 2.87829 -0.00324 -0.03279 0.01732 -0.01547 2.86282 R17 2.06599 0.00072 0.01399 -0.00758 0.00641 2.07240 R18 2.06565 0.00308 0.02323 -0.01012 0.01311 2.07876 R19 4.91683 0.01095 0.08891 0.03409 0.12366 5.04049 R20 4.91508 0.01072 0.08890 0.03233 0.12189 5.03697 R21 2.30661 0.02421 -0.12587 0.18313 0.05726 2.36387 R22 2.62475 0.00880 -0.00969 0.02953 0.01984 2.64459 R23 4.90968 0.01107 0.09122 0.03397 0.12585 5.03553 R24 4.90989 0.01109 0.09045 0.03499 0.12611 5.03601 R25 5.03310 0.00373 0.03089 0.00351 0.03381 5.06691 R26 5.02935 0.00369 0.03005 0.00424 0.03375 5.06310 R27 5.01678 0.00382 0.03116 0.00823 0.03876 5.05554 R28 5.01815 0.00379 0.03126 0.00670 0.03730 5.05545 R29 1.86316 -0.00173 0.00821 -0.00841 -0.00019 1.86297 R30 5.02324 0.00350 0.02736 0.00738 0.03416 5.05740 R31 5.02025 0.00360 0.02826 0.00921 0.03688 5.05713 R32 1.85936 -0.00028 0.00914 -0.00580 0.00333 1.86270 R33 5.01010 0.00749 0.06442 0.02819 0.09288 5.10298 R34 5.01524 0.01119 0.08966 0.03498 0.12450 5.13974 R35 5.01089 0.00773 0.06562 0.02849 0.09433 5.10522 R36 5.01696 0.01092 0.08844 0.03393 0.12226 5.13921 R37 5.00625 0.01223 0.09644 0.04369 0.13995 5.14620 R38 5.00072 0.01215 0.09608 0.04303 0.13899 5.13971 R39 5.01960 0.00779 0.06708 0.02722 0.09447 5.11407 R40 5.01532 0.01082 0.08669 0.03343 0.12002 5.13534 R41 5.01774 0.00762 0.06720 0.02694 0.09434 5.11207 R42 5.01728 0.01114 0.08795 0.03550 0.12334 5.14062 R43 5.01991 0.00740 0.06607 0.02563 0.09194 5.11185 R44 5.01396 0.01115 0.08782 0.03776 0.12549 5.13945 R45 5.01285 0.00770 0.06710 0.02686 0.09420 5.10705 R46 5.01288 0.01093 0.08720 0.03547 0.12256 5.13544 R47 4.99966 0.01206 0.09595 0.04262 0.13837 5.13802 R48 5.00202 0.01203 0.09582 0.04297 0.13855 5.14057 R49 5.00390 0.01216 0.09741 0.04184 0.13910 5.14300 R50 5.00373 0.01210 0.09668 0.04112 0.13759 5.14132 R51 5.61305 0.01125 0.08399 0.07980 0.16442 5.77747 R52 4.94887 0.00666 0.05364 0.02471 0.07876 5.02764 R53 5.56454 0.01219 0.08935 0.08380 0.17384 5.73838 R54 4.94512 0.00686 0.05529 0.02530 0.08105 5.02617 R55 4.97234 0.00437 0.03680 0.00322 0.03922 5.01155 R56 4.97527 0.00432 0.03674 0.00304 0.03894 5.01421 R57 4.85993 -0.00196 -0.01832 -0.01493 -0.03439 4.82554 R58 4.85842 -0.00184 -0.01767 -0.01575 -0.03464 4.82378 R59 4.95111 0.00690 0.05499 0.02526 0.08066 5.03177 R60 5.61992 0.01117 0.08306 0.07920 0.16292 5.78283 R61 4.96655 0.00393 0.03382 0.00229 0.03530 5.00185 R62 4.86567 -0.00167 -0.01581 -0.01388 -0.03084 4.83483 A1 1.99831 0.00114 0.00634 0.00531 0.01104 2.00935 A2 1.98850 0.00118 0.00577 0.00669 0.01191 2.00042 A3 1.93868 -0.00171 -0.00011 0.00410 0.00432 1.94299 A4 2.01537 0.00095 0.00639 0.00539 0.01107 2.02643 A5 1.70650 -0.00158 -0.01555 -0.01128 -0.02659 1.67991 A6 1.77923 -0.00104 -0.00861 -0.01609 -0.02444 1.75479 A7 2.05271 0.01914 0.01746 0.08648 0.10366 2.15637 A8 2.15910 -0.03994 -0.07585 -0.11944 -0.19558 1.96351 A9 2.06985 0.02068 0.05714 0.03363 0.09047 2.16033 A10 2.03797 0.00068 0.00606 0.00611 0.01134 2.04931 A11 2.03278 0.00077 0.00603 0.00659 0.01182 2.04460 A12 2.03764 0.00075 0.00667 0.00649 0.01232 2.04996 A13 2.22315 -0.02846 -0.01551 -0.12288 -0.13870 2.08445 A14 1.79842 0.01558 0.04377 0.03048 0.07729 1.87571 A15 1.81536 0.00586 -0.01556 0.03218 0.01586 1.83122 A16 1.84119 0.00554 -0.01431 0.06591 0.05445 1.89564 A17 1.86471 0.00826 0.01519 0.02395 0.03727 1.90198 A18 1.90748 -0.00598 -0.01559 -0.02736 -0.04428 1.86319 A19 2.05885 0.00065 0.00017 0.00153 0.00189 2.06074 A20 2.06730 0.00054 -0.00013 0.00098 0.00104 2.06834 A21 2.07105 -0.00260 -0.01039 -0.00941 -0.02119 2.04986 A22 2.19622 -0.03518 -0.03469 -0.12745 -0.16096 2.03526 A23 1.90541 0.00938 0.01967 0.02642 0.04575 1.95116 A24 1.78422 0.00965 -0.00258 0.05170 0.05020 1.83442 A25 1.85339 0.01232 0.01819 0.03367 0.05150 1.90489 A26 1.79548 0.01024 0.01072 0.03473 0.04679 1.84227 A27 1.91366 -0.00523 -0.01430 -0.01078 -0.02766 1.88600 A28 2.05600 0.00068 0.00060 0.00174 0.00254 2.05855 A29 2.05859 0.00077 0.00144 0.00168 0.00329 2.06188 A30 2.08012 -0.00284 -0.01228 -0.01016 -0.02371 2.05641 A31 2.22692 -0.00526 0.00528 -0.01335 -0.00816 2.21877 A32 1.95648 -0.00789 -0.05163 0.00419 -0.04754 1.90894 A33 2.09546 0.01328 0.04467 0.01218 0.05675 2.15221 A34 2.06381 0.00057 0.00038 0.00080 0.00138 2.06519 A35 2.06028 0.00066 0.00028 0.00164 0.00212 2.06240 A36 2.07286 -0.00262 -0.01085 -0.00939 -0.02160 2.05127 A37 1.92477 0.00037 0.00338 0.00006 0.00355 1.92832 A38 1.90592 0.00057 0.00431 0.00161 0.00609 1.91201 A39 1.92141 0.00001 0.00466 0.00122 0.00511 1.92652 A40 1.92142 0.00034 0.00273 -0.00035 0.00250 1.92392 A41 1.90582 0.00045 0.00264 0.00036 0.00316 1.90898 A42 1.92453 -0.00001 0.00298 0.00151 0.00380 1.92834 A43 1.92144 0.00306 0.01567 0.00178 0.01745 1.93889 A44 1.90027 0.00056 0.00349 0.00099 0.00469 1.90496 A45 1.91558 0.00030 0.00297 -0.00084 0.00228 1.91787 A46 1.92174 0.00007 0.00314 0.00276 0.00513 1.92687 A47 1.92771 0.00351 0.01487 0.00820 0.02308 1.95078 A48 1.54377 0.00076 0.00656 0.00806 0.01505 1.55882 A49 2.05261 -0.00269 -0.00899 -0.00876 -0.01738 2.03523 A50 1.71346 -0.00189 -0.00938 -0.00710 -0.01642 1.69703 A51 1.54368 0.00080 0.00674 0.00844 0.01561 1.55929 A52 2.04707 -0.00262 -0.00868 -0.00860 -0.01688 2.03019 A53 1.71021 -0.00183 -0.00894 -0.00654 -0.01538 1.69483 A54 2.19115 0.00038 0.00263 0.00061 0.00311 2.19426 A55 2.13726 -0.00358 -0.01575 -0.01669 -0.03267 2.10458 A56 1.91337 0.00317 0.01255 0.01593 0.02885 1.94222 A57 2.11669 -0.00893 0.01982 -0.03326 -0.01345 2.10325 A58 2.18909 0.00052 0.00362 0.00128 0.00472 2.19382 A59 2.14744 -0.00385 -0.01719 -0.01784 -0.03521 2.11223 A60 1.90891 0.00326 0.01277 0.01631 0.02943 1.93833 A61 1.54250 0.00089 0.00717 0.00936 0.01700 1.55950 A62 2.05364 -0.00284 -0.01004 -0.00976 -0.01943 2.03421 A63 1.70391 -0.00174 -0.00769 -0.00568 -0.01332 1.69059 A64 1.53650 0.00085 0.00731 0.00935 0.01712 1.55362 A65 2.05530 -0.00276 -0.00992 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1.05797 0.00267 0.02107 0.00033 0.02044 1.07840 D44 3.08385 0.00535 0.01170 0.02445 0.03630 3.12016 D45 3.00586 0.00040 -0.03490 0.02397 -0.01034 2.99552 D46 -1.04386 -0.00421 -0.01677 -0.01913 -0.03534 -1.07920 D47 0.98202 -0.00153 -0.02614 0.00499 -0.01947 0.96255 D48 0.97716 0.00081 -0.01741 0.01296 -0.00518 0.97198 D49 -3.07256 -0.00380 0.00072 -0.03014 -0.03017 -3.10273 D50 -1.04668 -0.00112 -0.00865 -0.00601 -0.01430 -1.06098 D51 2.90976 0.00823 -0.04228 0.00018 -0.04451 2.86525 D52 -1.01195 -0.01286 -0.04219 -0.08838 -0.12821 -1.14016 D53 0.98736 -0.00325 -0.03944 -0.03968 -0.07908 0.90828 D54 -1.12086 0.00068 0.00090 -0.00253 -0.00146 -1.12232 D55 0.59682 -0.00119 -0.00669 -0.00676 -0.01311 0.58372 D56 1.58095 -0.00257 -0.02506 -0.01890 -0.04269 1.53826 D57 -2.98454 -0.00444 -0.03265 -0.02313 -0.05434 -3.03889 D58 1.12522 -0.00080 -0.00201 0.00173 -0.00039 1.12483 D59 -0.58849 0.00097 0.00495 0.00513 0.00979 -0.57870 D60 -1.57446 0.00244 0.02402 0.01805 0.04084 -1.53362 D61 2.99501 0.00421 0.03099 0.02145 0.05103 3.04604 D62 1.79276 -0.00196 0.04980 -0.00843 0.04166 1.83442 D63 -1.44971 0.00036 0.02939 0.02764 0.05737 -1.39234 D64 -0.46150 0.00284 0.03050 0.03359 0.06469 -0.39682 D65 2.57921 0.00516 0.01010 0.06966 0.08040 2.65961 D66 -2.47177 -0.00053 0.03497 0.01761 0.05162 -2.42015 D67 0.56895 0.00179 0.01456 0.05367 0.06733 0.63628 D68 -1.11579 0.00060 -0.00010 -0.00346 -0.00339 -1.11918 D69 0.59049 -0.00102 -0.00542 -0.00538 -0.01057 0.57993 D70 1.57781 -0.00252 -0.02503 -0.01905 -0.04270 1.53511 D71 -2.99909 -0.00414 -0.03035 -0.02096 -0.04988 -3.04897 D72 1.11930 -0.00062 -0.00022 0.00318 0.00277 1.12206 D73 -0.58084 0.00101 0.00475 0.00492 0.00941 -0.57144 D74 -1.57364 0.00253 0.02495 0.01878 0.04236 -1.53128 D75 3.00940 0.00415 0.02992 0.02052 0.04900 3.05840 D76 2.77008 0.00718 0.07977 0.06491 0.14476 2.91484 D77 -0.46384 0.00821 0.05962 0.09630 0.15584 -0.30800 D78 -1.12494 0.00062 0.00035 -0.00249 -0.00199 -1.12693 D79 0.58927 -0.00108 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0.01662 3.04585 D98 1.91362 -0.00073 -0.00496 -0.00694 -0.01209 1.90154 D99 -0.91161 -0.00083 -0.00277 -0.00674 -0.00971 -0.92132 D100 -0.19967 -0.00143 -0.01187 -0.00768 -0.01966 -0.21932 D101 -3.02490 -0.00153 -0.00969 -0.00748 -0.01728 -3.04218 D102 -1.90292 0.00064 0.00468 0.00551 0.01031 -1.89261 D103 0.91436 0.00081 0.00263 0.00657 0.00940 0.92376 D104 0.19793 0.00140 0.01237 0.00679 0.01927 0.21719 D105 3.01521 0.00157 0.01032 0.00785 0.01836 3.03356 D106 1.89330 -0.00049 -0.00395 -0.00444 -0.00852 1.88478 D107 -0.93569 -0.00073 -0.00197 -0.00520 -0.00732 -0.94301 D108 -0.19829 -0.00141 -0.01203 -0.00686 -0.01902 -0.21730 D109 -3.02728 -0.00165 -0.01004 -0.00762 -0.01782 -3.04510 D110 -0.41952 -0.00048 0.00170 -0.00046 0.00129 -0.41824 D111 2.43598 -0.00133 -0.00400 -0.00412 -0.00817 2.42781 D112 -2.47331 0.00222 0.01022 0.00753 0.01749 -2.45582 D113 0.38219 0.00136 0.00452 0.00387 0.00803 0.39022 D114 -0.62230 0.00008 0.00035 -0.00349 -0.00353 -0.62584 D115 -2.45226 0.00094 0.00209 0.00249 0.00441 -2.44785 D116 2.87916 0.00393 0.02446 0.02184 0.04481 2.92397 D117 0.99281 -0.00050 0.00128 0.00047 0.00225 0.99506 D118 -0.83716 0.00036 0.00302 0.00646 0.01020 -0.82696 D119 -1.78891 0.00334 0.02539 0.02581 0.05059 -1.73832 D120 0.40866 0.00066 -0.00012 0.00138 0.00123 0.40989 D121 -2.43188 0.00135 0.00445 0.00455 0.00907 -2.42282 D122 2.45669 -0.00195 -0.00828 -0.00637 -0.01435 2.44234 D123 -0.38385 -0.00126 -0.00370 -0.00320 -0.00651 -0.39037 D124 0.62743 -0.00003 -0.00018 0.00387 0.00409 0.63152 D125 2.44195 -0.00087 -0.00201 -0.00206 -0.00393 2.43802 D126 -2.87781 -0.00402 -0.02558 -0.02258 -0.04657 -2.92438 D127 -0.98496 0.00044 -0.00170 -0.00092 -0.00308 -0.98804 D128 0.82956 -0.00039 -0.00353 -0.00685 -0.01110 0.81846 D129 1.79299 -0.00355 -0.02710 -0.02737 -0.05373 1.73926 D130 -1.34044 -0.00199 -0.00585 -0.01176 -0.01794 -1.35838 D131 -3.12697 0.00109 0.00444 -0.00123 0.00330 -3.12367 D132 1.51117 -0.00190 -0.00668 -0.01151 -0.01872 1.49245 D133 -0.27536 0.00119 0.00361 -0.00098 0.00251 -0.27284 D134 1.35955 0.00178 0.00398 0.01068 0.01499 1.37454 D135 -3.12232 -0.00150 -0.00709 -0.00032 -0.00746 -3.12978 D136 -1.50416 0.00179 0.00559 0.01066 0.01676 -1.48741 D137 0.29715 -0.00149 -0.00549 -0.00033 -0.00569 0.29147 D138 -0.41744 -0.00060 0.00002 -0.00068 -0.00053 -0.41797 D139 2.44203 -0.00147 -0.00577 -0.00532 -0.01117 2.43085 D140 -2.47169 0.00221 0.00944 0.00811 0.01739 -2.45430 D141 0.38778 0.00134 0.00365 0.00347 0.00674 0.39452 D142 -0.62107 -0.00007 -0.00062 -0.00519 -0.00619 -0.62726 D143 2.89086 0.00343 0.02204 0.01924 0.03953 2.93039 D144 -2.46342 0.00077 0.00168 0.00142 0.00284 -2.46058 D145 0.98771 -0.00042 0.00187 0.00097 0.00328 0.99099 D146 -1.78356 0.00308 0.02453 0.02540 0.04900 -1.73455 D147 -0.85465 0.00042 0.00417 0.00758 0.01231 -0.84234 D148 0.41601 0.00065 0.00000 0.00141 0.00128 0.41730 D149 -2.44353 0.00150 0.00636 0.00587 0.01233 -2.43121 D150 2.47105 -0.00208 -0.00926 -0.00675 -0.01582 2.45523 D151 -0.38850 -0.00124 -0.00290 -0.00230 -0.00478 -0.39328 D152 0.61478 -0.00002 0.00023 0.00431 0.00490 0.61969 D153 2.45534 -0.00085 -0.00199 -0.00220 -0.00393 2.45140 D154 -2.89769 -0.00359 -0.02300 -0.02034 -0.04161 -2.93930 D155 -0.98597 0.00035 -0.00259 -0.00202 -0.00505 -0.99102 D156 0.85458 -0.00049 -0.00481 -0.00853 -0.01389 0.84069 D157 1.78474 -0.00322 -0.02582 -0.02667 -0.05157 1.73318 D158 -0.42150 -0.00054 0.00068 -0.00118 -0.00041 -0.42190 D159 2.44289 -0.00133 -0.00519 -0.00517 -0.01044 2.43244 D160 -2.47294 0.00211 0.00950 0.00651 0.01576 -2.45718 D161 0.39145 0.00132 0.00363 0.00252 0.00572 0.39717 D162 -0.62905 0.00011 0.00059 -0.00390 -0.00371 -0.63276 D163 -2.47401 0.00101 0.00334 0.00297 0.00607 -2.46794 D164 2.88107 0.00382 0.02512 0.02169 0.04502 2.92609 D165 0.98113 -0.00041 0.00204 0.00203 0.00449 0.98562 D166 -0.86383 0.00049 0.00480 0.00891 0.01427 -0.84956 D167 -1.79194 0.00331 0.02657 0.02763 0.05322 -1.73872 D168 0.42149 0.00053 -0.00114 0.00109 -0.00015 0.42134 D169 -2.43176 0.00142 0.00501 0.00498 0.01002 -2.42174 D170 2.47364 -0.00230 -0.01065 -0.00776 -0.01818 2.45547 D171 -0.37960 -0.00141 -0.00450 -0.00386 -0.00800 -0.38761 D172 0.62095 -0.00001 -0.00014 0.00494 0.00523 0.62617 D173 -2.88139 -0.00382 -0.02401 -0.02002 -0.04251 -2.92390 D174 2.44849 -0.00089 -0.00220 -0.00096 -0.00295 2.44554 D175 -0.99408 0.00054 -0.00086 -0.00049 -0.00184 -0.99592 D176 1.78676 -0.00326 -0.02474 -0.02545 -0.04958 1.73719 D177 0.83346 -0.00034 -0.00292 -0.00638 -0.01001 0.82345 D178 -1.35556 -0.00192 -0.00580 -0.01134 -0.01746 -1.37302 D179 3.09947 0.00137 0.00703 0.00106 0.00805 3.10752 D180 1.51701 -0.00202 -0.00851 -0.01287 -0.02190 1.49511 D181 -0.31114 0.00127 0.00432 -0.00046 0.00361 -0.30753 D182 1.35598 0.00182 0.00535 0.01040 0.01606 1.37204 D183 -3.09870 -0.00147 -0.00670 -0.00219 -0.00888 -3.10758 D184 -1.51313 0.00197 0.00753 0.01206 0.02010 -1.49303 D185 0.31538 -0.00132 -0.00452 -0.00053 -0.00485 0.31053 D186 -1.35995 -0.00167 -0.00415 -0.00974 -0.01424 -1.37419 D187 3.12166 0.00160 0.00706 0.00114 0.00825 3.12991 D188 1.50301 -0.00177 -0.00606 -0.01069 -0.01727 1.48574 D189 -0.29857 0.00150 0.00515 0.00019 0.00522 -0.29335 D190 1.36086 0.00190 0.00610 0.01125 0.01768 1.37854 D191 -3.09440 -0.00125 -0.00630 -0.00059 -0.00690 -3.10130 D192 -1.51319 0.00189 0.00788 0.01229 0.02069 -1.49250 D193 0.31473 -0.00126 -0.00452 0.00045 -0.00388 0.31085 D194 1.00184 0.00161 0.00701 0.00543 0.01220 1.01404 D195 -1.03936 -0.00166 -0.00543 -0.00323 -0.00856 -1.04793 D196 -0.98596 -0.00161 -0.00704 -0.00517 -0.01196 -0.99792 D197 1.05406 0.00163 0.00526 0.00302 0.00813 1.06220 D198 -0.74374 0.00068 0.00234 0.00239 0.00465 -0.73909 D199 -0.65903 -0.00010 -0.00190 -0.00353 -0.00565 -0.66469 D200 0.77014 -0.00050 -0.00224 -0.00297 -0.00499 0.76516 D201 0.85485 -0.00128 -0.00648 -0.00888 -0.01529 0.83956 D202 0.72173 -0.00050 -0.00126 -0.00162 -0.00284 0.71888 D203 0.61831 0.00008 0.00139 0.00364 0.00520 0.62351 D204 -0.78853 0.00056 0.00284 0.00341 0.00606 -0.78247 D205 -0.89195 0.00114 0.00548 0.00867 0.01410 -0.87784 D206 1.04186 0.00177 0.00641 0.00369 0.01001 1.05187 D207 -1.00071 -0.00167 -0.00728 -0.00557 -0.01262 -1.01333 D208 -0.77470 0.00047 0.00185 0.00348 0.00512 -0.76958 D209 -0.86004 0.00124 0.00616 0.00823 0.01432 -0.84572 D210 0.74191 -0.00067 -0.00193 -0.00211 -0.00399 0.73792 D211 0.65657 0.00009 0.00239 0.00263 0.00522 0.66179 Item Value Threshold Converged? Maximum Force 0.039935 0.000450 NO RMS Force 0.005786 0.000300 NO Maximum Displacement 1.040065 0.001800 NO RMS Displacement 0.153025 0.001200 NO Predicted change in Energy=-6.328072D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.062837 0.251804 -4.248849 2 6 0 -5.364707 -0.087284 -9.505762 3 34 0 -4.673389 -0.151623 0.274984 4 6 0 -4.563394 -0.117097 -8.205878 5 48 0 -2.003437 -0.231051 0.487483 6 6 0 -3.175801 0.579771 -8.148201 7 48 0 -5.904235 2.103737 1.031387 8 6 0 -2.088858 0.001645 -9.031016 9 48 0 -5.995517 -2.454735 0.619122 10 8 0 -1.647209 0.482733 -10.097912 11 1 0 -3.253666 1.657941 -8.333026 12 34 0 -2.273818 0.145583 -3.863357 13 8 0 -6.602172 -0.160789 -9.550131 14 34 0 -6.307044 2.580047 -3.305741 15 8 0 -4.560801 -0.071797 -10.618158 16 34 0 -6.409776 -2.165998 -3.738073 17 8 0 -1.546386 -1.132825 -8.416861 18 34 0 -0.656322 2.050909 0.219189 19 1 0 -5.064635 -0.334928 -11.423636 20 34 0 -0.742581 -2.485310 -0.164714 21 1 0 -0.987455 -1.653716 -9.039653 22 48 0 -1.572733 -2.174557 -2.716721 23 16 0 -5.675341 0.618099 -6.827076 24 48 0 -1.499859 2.210112 -2.341113 25 34 0 -8.567077 2.179994 0.897163 26 1 0 -4.436769 -1.187659 -7.974946 27 34 0 -4.579598 4.403195 0.781506 28 34 0 -4.766701 -4.727618 -0.032468 29 1 0 -2.825144 0.435234 -7.115622 30 34 0 -8.656577 -2.410174 0.482448 31 48 0 -4.570804 4.052780 -1.900881 32 48 0 -8.408627 1.912103 -1.791131 33 48 0 -8.484740 -1.689218 -2.116474 34 48 0 -4.732370 -3.922750 -2.614799 35 48 0 -1.882859 4.303347 1.124520 36 48 0 -2.074013 -4.801774 0.342492 37 34 0 -2.181971 4.762189 -2.988435 38 34 0 -2.362014 -4.547322 -3.795204 39 48 0 -1.069566 6.245440 -1.092223 40 34 0 -0.452354 6.533206 1.368862 41 48 0 -1.371410 -6.381694 -2.153756 42 34 0 -0.770122 -7.116505 0.215729 43 48 0 -9.874967 -0.152737 1.379460 44 34 0 -10.323233 0.222016 -2.728028 45 34 0 -12.509759 -0.177412 1.763166 46 48 0 -12.066352 0.122689 -0.738666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.276480 0.000000 3 Se 4.558453 9.805359 0.000000 4 C 4.005447 1.527315 8.481646 0.000000 5 Cd 5.659144 10.544370 2.679573 9.063161 0.000000 6 C 4.344354 2.660685 8.586487 1.553823 8.752537 7 Cd 5.658489 10.776046 2.678390 9.594634 4.578569 8 C 5.637042 3.311265 9.659448 2.611184 9.521725 9 Cd 5.647334 10.417102 2.677831 9.241003 4.571521 10 O 6.777269 3.807276 10.823916 3.527567 10.615412 11 H 4.683035 2.979533 8.909993 2.209596 9.106741 12 Se 2.817537 6.437745 4.792926 4.916162 4.375473 13 O 5.535646 1.240440 10.012651 2.442446 11.041149 14 Se 2.803252 6.814904 4.790870 5.858860 6.388415 15 O 6.397253 1.372563 10.894016 2.412707 11.397400 16 Se 2.814410 6.219281 4.814289 5.250561 6.404308 17 O 5.626272 4.105902 9.289191 3.190384 8.961552 18 Se 6.528209 11.014328 4.581604 9.536625 2.663465 19 H 7.198738 1.956939 11.706596 3.263842 12.298637 20 Se 6.544965 10.694380 4.592460 9.212349 2.663982 21 H 6.572027 4.672397 10.129405 3.980416 9.686201 22 Cd 4.518348 8.051513 4.759899 6.580885 3.772219 23 S 2.675180 2.787368 7.213573 1.917820 8.228408 24 Cd 4.491017 8.458562 4.742684 7.014030 3.770123 25 Se 6.517596 11.118299 4.580867 10.206441 7.004452 26 H 4.043243 2.101260 8.318095 1.102482 8.857138 27 Se 6.540033 11.252052 4.583855 10.060137 5.310301 28 Se 6.531478 10.565681 4.587261 9.386312 5.303309 29 H 3.641332 3.526354 7.640777 2.124909 7.676349 30 Se 6.510473 10.770170 4.583653 9.874176 7.000919 31 Cd 4.494716 8.695093 4.735178 7.559161 5.535961 32 Cd 4.471161 8.531033 4.741286 7.749351 7.128229 33 Cd 4.474819 8.179387 4.754962 7.411433 7.135413 34 Cd 4.495134 7.911765 4.751393 6.765479 5.540746 35 Cd 7.443141 12.016813 5.324990 10.666861 4.580516 36 Cd 7.453330 11.403648 5.327779 10.060708 4.573566 37 Se 5.498327 8.724835 6.403328 7.529961 6.086569 38 Se 5.525563 7.843378 6.421142 6.627745 6.090991 39 Cd 7.863471 11.372743 7.468548 10.163307 6.731458 40 Se 9.605792 13.646229 7.981269 12.361344 6.995561 41 Cd 7.875236 10.469862 7.457589 9.276967 6.723541 42 Se 9.625582 12.846305 7.984271 11.588964 7.000313 43 Cd 7.416072 11.782818 5.317545 10.958685 7.922294 44 Se 5.475907 8.403590 6.409245 7.955978 8.931057 45 Se 9.580460 13.343487 7.976468 12.748733 10.583622 46 Cd 7.835004 11.037124 7.467170 10.588254 10.143511 6 7 8 9 10 6 C 0.000000 7 Cd 9.696992 0.000000 8 C 1.514938 10.964845 0.000000 9 Cd 9.696647 4.577986 10.696772 0.000000 10 O 2.479392 12.025441 1.250907 11.932783 0.000000 11 H 1.096665 9.742509 2.141795 10.226084 2.660196 12 Se 4.400225 6.401001 5.172971 6.380071 6.275029 13 O 3.775428 10.843602 4.545973 10.442409 5.026514 14 Se 6.103704 4.381758 7.564391 6.391449 8.499787 15 O 2.905762 11.926845 2.938523 11.576409 3.011176 16 Se 6.119401 6.421367 7.168280 4.386357 8.375283 17 O 2.379108 10.896585 1.399458 10.158306 2.333694 18 Se 8.861446 5.310655 9.582167 6.997698 10.482538 19 H 3.890096 12.719261 3.833166 12.263284 3.755651 20 Se 8.891082 7.009471 9.306380 5.311184 10.406539 21 H 3.251462 11.820279 1.988311 10.909365 2.473783 22 Cd 6.297390 7.149407 6.698698 5.546834 7.845300 23 S 2.827462 8.000934 4.254436 8.061679 5.190621 24 Cd 6.260116 5.548297 7.069586 7.122831 7.948175 25 Se 10.651064 2.667312 12.053267 5.307629 13.101791 26 H 2.178042 9.700555 2.835914 8.825711 3.883148 27 Se 9.814727 2.665448 11.039158 7.004455 11.930242 28 Se 9.826721 7.006652 10.512403 2.664687 11.755516 29 H 1.100032 8.867832 2.097344 8.844741 3.206843 30 Se 10.652078 5.315271 11.809224 2.664940 13.017072 31 Cd 7.282639 3.764970 8.567997 7.122357 9.406592 32 Cd 8.340858 3.778268 9.798227 5.540910 10.805669 33 Cd 8.349543 5.563680 9.569597 3.777000 10.731847 34 Cd 7.301653 7.140482 7.972256 3.769464 9.215394 35 Cd 10.075717 4.584586 11.030956 7.927235 11.857302 36 Cd 10.112706 7.926617 10.532602 4.578571 11.709407 37 Se 6.715914 6.089465 7.693129 8.924213 8.315310 38 Se 6.774800 8.948737 6.941285 6.088312 8.095463 39 Cd 9.291009 6.710994 10.151274 10.143309 10.707236 40 Se 11.551409 7.032574 12.389387 10.586399 13.020093 41 Cd 9.362221 10.133814 9.410549 6.670250 10.502668 42 Se 11.617886 10.584766 11.743483 7.014241 12.840907 43 Cd 11.670121 4.580343 13.000975 4.574652 14.136121 44 Se 8.977307 6.099312 10.372133 6.090774 11.386684 45 Se 13.635663 7.026527 15.004719 6.995025 16.097080 46 Cd 11.582402 6.710389 12.974132 6.733627 14.010127 11 12 13 14 15 11 H 0.000000 12 Se 4.819261 0.000000 13 O 4.000202 7.153175 0.000000 14 Se 5.953737 4.743887 6.825810 0.000000 15 O 3.149988 7.134766 2.305601 7.972018 0.000000 16 Se 6.759965 4.739752 6.151251 4.766803 7.425628 17 O 3.272645 4.785173 5.271634 7.910298 3.880488 18 Se 8.946563 4.786830 11.648362 6.681001 11.713194 19 H 4.099147 8.073251 2.429890 8.714406 0.985841 20 Se 9.497021 4.790224 11.305939 8.153965 11.387640 21 H 4.074568 5.629053 5.832192 8.893847 4.214611 22 Cd 7.004032 2.681295 8.720437 6.735496 8.705335 23 S 3.035403 4.536217 2.980052 4.080207 4.011291 24 Cd 6.267675 2.679276 9.144654 4.916948 9.115149 25 Se 10.663079 8.149017 10.885130 4.788757 12.398524 26 H 3.102482 4.833328 2.867863 6.284506 2.871777 27 Se 9.610890 6.709592 11.474470 4.797241 12.246560 28 Se 10.581299 6.681187 10.714979 8.154075 11.566153 29 H 1.777840 3.311357 4.532992 5.589189 3.941744 30 Se 11.110967 8.133727 10.484891 6.691262 12.060963 31 Cd 6.988748 4.938992 8.966139 2.675277 9.643814 32 Cd 8.332743 6.711974 8.231782 2.675228 9.831481 33 Cd 8.787099 6.707730 7.819169 4.937948 9.502208 34 Cd 8.125811 4.914744 8.108473 6.726319 8.883300 35 Cd 9.915768 6.505288 12.495943 6.493873 12.814201 36 Cd 10.880446 6.496570 11.828227 9.258479 12.193959 37 Se 6.272921 4.699678 9.318247 4.677462 9.340177 38 Se 7.739003 4.694228 8.386882 8.161019 8.450899 39 Cd 8.845602 6.807177 11.966023 6.765053 11.951554 40 Se 11.213483 8.455506 14.207542 8.470937 14.289648 41 Cd 10.313195 6.807526 10.989399 10.295647 11.028740 42 Se 12.499604 8.463921 13.332922 11.708175 13.467378 43 Cd 11.893384 9.238701 11.409085 6.492249 13.122109 44 Se 9.135462 8.129447 7.780355 4.692956 9.774768 45 Se 13.819439 11.684887 12.762858 8.471781 14.713744 46 Cd 11.734340 10.279005 10.372055 6.767430 12.408686 16 17 18 19 20 16 Se 0.000000 17 O 6.827229 0.000000 18 Se 8.157479 9.247147 0.000000 19 H 8.014368 4.696319 12.675993 0.000000 20 Se 6.707306 8.400789 4.553252 12.250209 0.000000 21 H 7.600706 0.985698 9.977977 4.903669 8.917177 22 Cd 4.943705 5.794609 5.226273 9.559707 2.701566 23 S 4.222857 4.758300 8.768885 4.733877 8.851573 24 Cd 6.723772 6.934847 2.700379 10.083505 5.230408 25 Se 6.710217 12.125011 7.940803 13.053506 9.171444 26 H 4.775038 2.924484 9.587698 3.607607 8.736742 27 Se 8.181103 11.156067 4.608855 13.101548 7.941633 28 Se 4.795112 9.674244 7.931392 12.212420 4.608577 29 H 5.569904 2.405671 7.817521 4.916041 7.821878 30 Se 4.787540 11.462291 9.163768 12.608074 7.940768 31 Cd 6.740200 8.859774 4.881121 10.496605 7.772785 32 Cd 4.941346 10.013103 8.009925 10.441100 8.986141 33 Cd 2.676262 9.388567 8.984876 10.007721 8.023974 34 Cd 2.676119 7.183181 7.767256 9.517272 4.897711 35 Cd 9.273091 10.986497 2.719834 13.751128 7.003443 36 Cd 6.511311 9.511353 6.998880 12.935931 2.719555 37 Se 8.150832 8.038840 4.468500 10.268542 7.910214 38 Se 4.696631 5.803770 7.909576 9.123673 4.478272 39 Cd 10.308766 10.407520 4.414143 12.884096 8.785965 40 Se 11.715282 12.478995 4.631883 15.234580 9.152580 41 Cd 6.757757 8.173599 8.789255 11.667646 4.419675 42 Se 8.482085 10.532266 9.168121 14.138863 4.646877 43 Cd 6.499994 12.895493 9.549121 13.678149 9.551223 44 Se 4.694460 10.546632 10.270351 10.177261 10.280520 45 Se 8.451503 14.991374 12.159493 15.144188 12.145353 46 Cd 6.799367 13.084367 11.611387 12.782881 11.634383 21 22 23 24 25 21 H 0.000000 22 Cd 6.371287 0.000000 23 S 5.659763 6.444016 0.000000 24 Cd 7.749977 4.401331 6.331905 0.000000 25 Se 13.072425 8.996839 8.394374 7.773860 0.000000 26 H 3.639859 6.068410 2.472333 7.204884 10.349630 27 Se 12.084900 8.034030 8.568437 4.903585 4.566836 28 Se 10.240163 4.891295 8.693044 8.008382 7.938650 29 H 3.382707 5.265917 2.870596 5.263317 10.010928 30 Se 12.249818 7.776313 8.455018 8.974305 4.609733 31 Cd 9.816646 6.959436 6.106098 3.608314 5.225569 32 Cd 10.969499 8.017915 5.874184 6.937028 2.706251 33 Cd 10.204946 6.954976 5.950310 8.002736 4.905057 34 Cd 7.775065 3.612461 6.265124 6.938013 8.017627 35 Cd 11.815191 7.537542 9.549442 4.066809 7.017057 36 Cd 9.955677 4.063537 9.682318 7.529803 9.550530 37 Se 8.899883 6.968747 6.641707 2.719816 7.907919 38 Se 6.145454 2.723253 6.844849 6.965673 10.284838 39 Cd 11.205581 8.590024 9.261138 4.246027 8.757749 40 Se 13.253271 9.683614 11.377236 5.792265 9.220721 41 Cd 8.361625 4.249407 9.453086 8.594808 11.592594 42 Se 10.749483 5.802266 11.553630 9.698234 12.152437 43 Cd 13.776746 9.475946 9.250853 9.464046 2.717503 44 Se 11.424173 9.072759 6.209829 9.052853 4.478813 45 Se 15.863286 11.986514 11.006106 11.990133 4.674620 46 Cd 13.957218 10.922732 8.840768 10.889258 4.376456 26 27 28 29 30 26 H 0.000000 27 Se 10.390067 0.000000 28 Se 8.701903 9.168931 0.000000 29 H 2.443267 9.010407 8.977514 0.000000 30 Se 9.530416 7.945640 4.557063 9.991627 0.000000 31 Cd 8.023368 2.705192 8.979127 6.582362 8.008968 32 Cd 7.976449 5.242659 7.774472 7.855356 4.890063 33 Cd 7.138579 7.795249 5.234384 7.844475 2.702536 34 Cd 6.024888 8.993308 2.705074 6.548812 5.223048 35 Cd 10.930411 2.720299 9.550575 9.151510 9.558602 36 Cd 9.371458 9.549981 2.719681 9.144065 7.004962 37 Se 8.083940 4.482181 10.270102 6.014140 10.266953 38 Se 5.749973 10.294451 4.469140 6.005459 7.904887 39 Cd 10.675247 4.384638 11.627548 8.551133 11.617313 40 Se 12.759078 4.681461 12.140160 10.714563 12.168774 41 Cd 8.382164 11.628502 4.331724 8.555932 8.706102 42 Se 10.755588 12.146427 4.662727 10.723833 9.187864 43 Cd 10.869682 7.011063 7.001247 11.054960 2.717559 44 Se 8.010480 7.923915 7.914542 8.690096 4.473625 45 Se 12.689547 9.210488 9.158800 13.152946 4.633840 46 Cd 10.596759 8.757005 8.792559 11.232238 4.419624 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.395843 0.000000 33 Cd 6.952403 3.616787 0.000000 34 Cd 8.009049 6.945416 4.395142 0.000000 35 Cd 4.054735 7.536891 9.486817 9.474751 0.000000 36 Cd 9.469414 9.473955 7.538696 4.072483 9.140642 37 Se 2.718926 6.951818 9.061228 9.059377 4.149266 38 Se 9.079040 9.072046 6.962375 2.720668 10.137437 39 Cd 4.209555 8.551497 10.908377 10.914507 3.057306 40 Se 5.814238 9.728435 12.011455 11.979780 2.660512 41 Cd 10.916882 10.883060 8.521748 4.189871 11.188332 42 Se 11.986581 11.995415 9.716478 5.823346 11.509870 43 Cd 7.522045 4.057877 4.063873 7.524189 9.153987 44 Se 6.960558 2.720273 2.721557 6.960579 10.136040 45 Se 9.713227 5.815358 5.791196 9.678942 11.550588 46 Cd 8.542810 4.205786 4.243737 8.583283 11.164806 36 37 38 39 40 36 Cd 0.000000 37 Se 10.127987 0.000000 38 Se 4.155505 9.346137 0.000000 39 Cd 11.185180 2.652000 11.200903 0.000000 40 Se 11.496304 5.011399 12.373055 2.553566 0.000000 41 Cd 3.036619 11.204455 2.653407 12.675270 13.418202 42 Se 2.659732 12.383995 5.022191 13.429146 13.702018 43 Cd 9.140226 10.120138 10.125908 11.161585 11.553683 44 Se 10.134900 9.325295 9.341652 11.161893 12.411684 45 Se 11.502514 12.395184 12.368037 13.426999 13.804670 46 Cd 11.192233 11.148426 11.194892 12.591361 13.432102 41 42 43 44 45 41 Cd 0.000000 42 Se 2.552637 0.000000 43 Cd 11.117285 11.521568 0.000000 44 Se 11.138847 12.400868 4.148837 0.000000 45 Se 13.337849 13.724600 2.662699 5.011114 0.000000 46 Cd 12.597272 13.450709 3.060144 2.646865 2.558483 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.188727 -0.033727 2.856366 2 6 0 -1.041685 -0.863519 7.996906 3 34 0 0.252100 0.046708 -1.680008 4 6 0 -1.547860 -0.574936 6.585100 5 48 0 -2.257167 0.695220 -2.360540 6 6 0 -2.681852 0.467098 6.378711 7 48 0 2.123671 1.948535 -1.912485 8 6 0 -4.031753 0.128508 6.977176 9 48 0 1.011536 -2.488932 -2.085669 10 8 0 -4.547276 0.621782 8.004641 11 1 0 -2.381204 1.467517 6.712547 12 34 0 -2.782730 0.634553 1.982831 13 8 0 0.105176 -1.265725 8.245167 14 34 0 1.750874 1.949647 2.453385 15 8 0 -2.023935 -0.725269 8.945589 16 34 0 0.599651 -2.672705 2.277438 17 8 0 -4.700609 -0.768233 6.136361 18 34 0 -3.030243 3.223277 -2.035998 19 1 0 -1.772295 -1.176606 9.785144 20 34 0 -4.135996 -1.189191 -2.234855 21 1 0 -5.483419 -1.170811 6.579915 22 48 0 -3.785285 -1.316458 0.440825 23 16 0 -0.036133 -0.052052 5.527127 24 48 0 -2.705601 2.946175 0.630436 25 34 0 4.641144 1.305173 -1.310016 26 1 0 -1.883632 -1.551401 6.198787 27 34 0 1.379899 4.488932 -1.599754 28 34 0 -0.841340 -4.399682 -1.957441 29 1 0 -2.842362 0.504440 5.291093 30 34 0 3.519068 -3.162475 -1.485230 31 48 0 0.746800 3.938234 0.972012 32 48 0 3.885108 0.872959 1.252287 33 48 0 3.010354 -2.633795 1.115811 34 48 0 -1.195751 -3.825485 0.662123 35 48 0 -1.133549 5.135450 -2.414998 36 48 0 -3.338237 -3.726976 -2.799836 37 34 0 -1.563937 5.165342 1.711778 38 34 0 -3.834169 -3.892523 1.322646 39 48 0 -1.874984 7.038309 -0.139801 40 34 0 -1.895472 7.676892 -2.612147 41 48 0 -4.893005 -5.260136 -0.689583 42 34 0 -5.167112 -5.615709 -3.202427 43 48 0 5.407587 -1.244010 -1.856871 44 34 0 5.099189 -1.334009 2.279508 45 34 0 7.977816 -1.935148 -1.778004 46 48 0 7.127996 -1.731036 0.626570 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0090827 0.0089682 0.0066543 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5219.5415068701 Hartrees. Warning! Se atom 3 may be hypervalent but has no d functions. Warning! Se atom 18 may be hypervalent but has no d functions. Warning! Se atom 20 may be hypervalent but has no d functions. Warning! Se atom 30 may be hypervalent but has no d functions. Warning! Se atom 44 may be hypervalent but has no d functions. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 19701 LenP2D= 48125. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -1384.33935082 A.U. after 31 cycles Convg = 0.5721D-08 -V/T = 2.1930 = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5015 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7531, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 19701 LenP2D= 48125. 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 0.004749298 -0.002968381 0.014006564 2 6 -0.008810131 0.001711261 0.006708295 3 34 0.000018691 -0.000543746 0.003319831 4 6 0.001672089 -0.001793802 0.002806608 5 48 -0.002216348 0.000024859 0.001679709 6 6 -0.000208990 0.004738710 0.009144495 7 48 0.001576539 -0.002293686 0.001199473 8 6 0.010252297 0.009522836 -0.018029635 9 48 0.001609863 0.002238884 0.001770593 10 8 -0.007281453 -0.012869772 0.021008749 11 1 -0.001965906 -0.002993321 -0.002970822 12 34 -0.002592041 0.000652524 -0.005055131 13 8 0.005524764 -0.001555687 -0.004210909 14 34 0.000153133 -0.001128840 -0.004741499 15 8 0.001339351 -0.007459913 -0.001377656 16 34 0.000149390 0.001990544 -0.004541907 17 8 -0.007096153 -0.003757771 -0.009218936 18 34 0.005269474 -0.001448446 -0.000632539 19 1 0.000402230 0.005943341 -0.001430058 20 34 0.005206358 0.001187522 -0.000527170 21 1 0.003619333 0.003745347 0.001986784 22 48 0.002508016 0.000975476 0.003118704 23 16 -0.002288293 0.001550784 -0.009958781 24 48 0.002676372 -0.001665074 0.003093824 25 34 -0.001965435 0.005240018 0.000292572 26 1 0.000796340 0.002597900 0.002075106 27 34 -0.003862275 0.004069120 0.000342415 28 34 -0.004138007 -0.003877035 -0.000680986 29 1 0.001106315 0.002588195 -0.001644551 30 34 -0.001829968 -0.005322567 -0.000671218 31 48 -0.001743341 0.001290633 0.003615402 32 48 0.000272354 0.002449013 0.003319022 33 48 -0.000437412 -0.002808917 0.003064602 34 48 -0.001440218 -0.001988923 0.003318692 35 48 -0.002428990 -0.006997964 0.008517550 36 48 -0.001914511 0.005958561 0.010168342 37 34 0.000812384 0.004541797 -0.008887438 38 34 0.000451016 -0.002981815 -0.009252317 39 48 0.001663944 0.002349604 -0.004300702 40 34 0.000219749 0.002181138 -0.002107897 41 48 0.001852151 -0.002146603 -0.005370279 42 34 0.000086742 -0.001690295 -0.002453177 43 48 0.008227568 -0.001122587 0.008042271 44 34 -0.004796145 0.001287211 -0.008417967 45 34 -0.002230691 0.000822140 -0.001894433 46 48 -0.002969452 -0.000242271 -0.004223594 ------------------------------------------------------------------- Cartesian Forces: Max 0.021008749 RMS 0.004932483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025438334 RMS 0.002464592 Search for a local minimum. Step number 5 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.29D-02 DEPred=-6.33D-02 R= 9.93D-01 SS= 1.41D+00 RLast= 9.86D-01 DXNew= 1.4270D+00 2.9569D+00 Trust test= 9.93D-01 RLast= 9.86D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00234 0.00235 0.00246 0.00507 Eigenvalues --- 0.00534 0.00656 0.00827 0.00925 0.00929 Eigenvalues --- 0.01141 0.01264 0.01289 0.01296 0.01314 Eigenvalues --- 0.01372 0.01627 0.01786 0.01794 0.02027 Eigenvalues --- 0.02036 0.02769 0.03001 0.03037 0.03402 Eigenvalues --- 0.03572 0.03839 0.03873 0.03984 0.04001 Eigenvalues --- 0.04144 0.04365 0.04412 0.04473 0.04865 Eigenvalues --- 0.04915 0.04981 0.05306 0.05977 0.06779 Eigenvalues --- 0.06799 0.07271 0.07360 0.07396 0.07573 Eigenvalues --- 0.07600 0.07774 0.08037 0.08046 0.08351 Eigenvalues --- 0.08352 0.08415 0.08567 0.08577 0.08628 Eigenvalues --- 0.08673 0.08696 0.08835 0.08880 0.08889 Eigenvalues --- 0.08905 0.09132 0.09199 0.09297 0.09326 Eigenvalues --- 0.09359 0.09447 0.09503 0.09591 0.09599 Eigenvalues --- 0.09661 0.09689 0.09846 0.09938 0.10075 Eigenvalues --- 0.10302 0.10316 0.10330 0.10369 0.10407 Eigenvalues --- 0.10659 0.11011 0.11231 0.11250 0.11280 Eigenvalues --- 0.11530 0.11557 0.11649 0.12063 0.12123 Eigenvalues --- 0.12282 0.12287 0.12575 0.12745 0.13224 Eigenvalues --- 0.13677 0.13816 0.14284 0.15090 0.15182 Eigenvalues --- 0.15272 0.15470 0.15544 0.15790 0.15967 Eigenvalues --- 0.16019 0.16566 0.17397 0.17468 0.17504 Eigenvalues --- 0.19103 0.19152 0.19754 0.21679 0.24099 Eigenvalues --- 0.24668 0.24958 0.25639 0.26864 0.27693 Eigenvalues --- 0.28531 0.28687 0.29372 0.37243 0.37255 Eigenvalues --- 0.37329 0.40928 0.40939 0.42105 0.55293 Eigenvalues --- 0.55480 0.59353 RFO step: Lambda=-1.77342643D-02 EMin= 2.29973587D-03 Quartic linear search produced a step of 0.35193. Iteration 1 RMS(Cart)= 0.09101480 RMS(Int)= 0.00388185 Iteration 2 RMS(Cart)= 0.00544268 RMS(Int)= 0.00045825 Iteration 3 RMS(Cart)= 0.00005496 RMS(Int)= 0.00045619 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.32437 -0.00168 0.01512 -0.04248 -0.02731 5.29706 R2 5.29738 -0.00078 0.01394 -0.03057 -0.01660 5.28078 R3 5.31846 -0.00081 0.01709 -0.03313 -0.01594 5.30252 R4 5.05536 0.00586 0.06483 0.03035 0.09518 5.15053 R5 2.88621 0.00104 -0.01493 0.01261 -0.00232 2.88388 R6 2.34409 -0.00527 -0.00131 -0.01823 -0.01954 2.32456 R7 2.59377 0.00328 0.00949 0.00409 0.01358 2.60734 R8 5.06366 0.00230 0.04000 0.00105 0.04179 5.10545 R9 5.06142 0.00209 0.03915 0.00025 0.04013 5.10156 R10 5.06037 0.00195 0.03917 -0.00168 0.03823 5.09860 R11 2.93630 -0.00094 -0.02875 0.01190 -0.01685 2.91945 R12 3.62416 -0.00402 0.02141 -0.02053 0.00088 3.62503 R13 2.08339 -0.00200 0.00319 -0.00648 -0.00329 2.08010 R14 5.03322 0.00239 0.04386 0.00769 0.05187 5.08509 R15 5.03420 0.00245 0.04377 0.00863 0.05271 5.08690 R16 2.86282 0.00340 -0.00544 0.01945 0.01401 2.87682 R17 2.07240 -0.00230 0.00225 -0.00744 -0.00519 2.06721 R18 2.07876 -0.00153 0.00461 -0.00596 -0.00135 2.07741 R19 5.04049 0.00261 0.04352 0.00900 0.05286 5.09335 R20 5.03697 0.00238 0.04290 0.00745 0.05071 5.08767 R21 2.36387 -0.02544 0.02015 -0.08262 -0.06247 2.30140 R22 2.64459 -0.00451 0.00698 -0.01552 -0.00853 2.63606 R23 5.03553 0.00253 0.04429 0.00993 0.05458 5.09011 R24 5.03601 0.00266 0.04438 0.01044 0.05517 5.09117 R25 5.06691 0.00053 0.01190 -0.00668 0.00486 5.07178 R26 5.06310 0.00061 0.01188 -0.00509 0.00648 5.06957 R27 5.05554 0.00063 0.01364 -0.00356 0.00976 5.06530 R28 5.05545 0.00047 0.01313 -0.00496 0.00780 5.06325 R29 1.86297 -0.00063 -0.00007 -0.00009 -0.00016 1.86281 R30 5.05740 0.00082 0.01202 -0.00231 0.00940 5.06680 R31 5.05713 0.00078 0.01298 -0.00306 0.00962 5.06675 R32 1.86270 -0.00118 0.00117 -0.00190 -0.00073 1.86197 R33 5.10298 0.00127 0.03269 0.00164 0.03452 5.13749 R34 5.13974 0.00305 0.04382 0.01159 0.05510 5.19484 R35 5.10522 0.00126 0.03320 0.00122 0.03456 5.13978 R36 5.13921 0.00287 0.04303 0.01003 0.05277 5.19198 R37 5.14620 0.00370 0.04925 0.01907 0.06823 5.21444 R38 5.13971 0.00362 0.04891 0.01909 0.06798 5.20769 R39 5.11407 0.00125 0.03325 -0.00001 0.03337 5.14745 R40 5.13534 0.00287 0.04224 0.00962 0.05161 5.18695 R41 5.11207 0.00112 0.03320 -0.00047 0.03290 5.14497 R42 5.14062 0.00316 0.04341 0.01224 0.05538 5.19600 R43 5.11185 0.00092 0.03236 -0.00274 0.02983 5.14167 R44 5.13945 0.00336 0.04416 0.01480 0.05870 5.19815 R45 5.10705 0.00121 0.03315 -0.00019 0.03314 5.14019 R46 5.13544 0.00304 0.04313 0.01174 0.05461 5.19006 R47 5.13802 0.00350 0.04869 0.01745 0.06605 5.20408 R48 5.14057 0.00355 0.04876 0.01838 0.06702 5.20759 R49 5.14300 0.00338 0.04895 0.01730 0.06622 5.20922 R50 5.14132 0.00334 0.04842 0.01529 0.06363 5.20494 R51 5.77747 0.00734 0.05786 0.09218 0.15040 5.92787 R52 5.02764 0.00161 0.02772 0.00858 0.03657 5.06421 R53 5.73838 0.00798 0.06118 0.09683 0.15839 5.89677 R54 5.02617 0.00155 0.02852 0.00774 0.03656 5.06272 R55 5.01155 0.00016 0.01380 -0.01607 -0.00276 5.00880 R56 5.01421 0.00015 0.01370 -0.01660 -0.00341 5.01080 R57 4.82554 -0.00024 -0.01210 -0.00872 -0.02152 4.80402 R58 4.82378 -0.00023 -0.01219 -0.00885 -0.02177 4.80201 R59 5.03177 0.00177 0.02839 0.00997 0.03863 5.07040 R60 5.78283 0.00735 0.05734 0.09177 0.14947 5.93231 R61 5.00185 -0.00001 0.01242 -0.01645 -0.00453 4.99732 R62 4.83483 -0.00021 -0.01085 -0.00836 -0.01994 4.81489 A1 2.00935 0.00085 0.00389 0.01596 0.01852 2.02787 A2 2.00042 0.00101 0.00419 0.01612 0.01903 2.01944 A3 1.94299 -0.00172 0.00152 -0.02957 -0.02777 1.91523 A4 2.02643 0.00063 0.00389 0.01404 0.01652 2.04295 A5 1.67991 -0.00049 -0.00936 -0.01104 -0.02000 1.65991 A6 1.75479 -0.00127 -0.00860 -0.02349 -0.03183 1.72296 A7 2.15637 0.00745 0.03648 0.02275 0.05857 2.21494 A8 1.96351 -0.00431 -0.06883 0.01005 -0.05945 1.90406 A9 2.16033 -0.00307 0.03184 -0.02742 0.00374 2.16407 A10 2.04931 0.00037 0.00399 0.00886 0.01160 2.06092 A11 2.04460 0.00054 0.00416 0.00954 0.01251 2.05711 A12 2.04996 0.00047 0.00434 0.01024 0.01338 2.06334 A13 2.08445 -0.00460 -0.04881 0.01373 -0.03509 2.04936 A14 1.87571 0.00243 0.02720 -0.00804 0.02017 1.89588 A15 1.83122 0.00246 0.00558 0.02309 0.02841 1.85963 A16 1.89564 0.00122 0.01916 -0.00941 0.01086 1.90649 A17 1.90198 0.00006 0.01311 -0.01335 -0.00062 1.90136 A18 1.86319 -0.00137 -0.01558 -0.00733 -0.02363 1.83957 A19 2.06074 0.00075 0.00066 0.00438 0.00532 2.06606 A20 2.06834 0.00061 0.00036 0.00364 0.00431 2.07265 A21 2.04986 -0.00208 -0.00746 -0.00997 -0.01837 2.03149 A22 2.03526 -0.00565 -0.05664 0.00512 -0.05128 1.98399 A23 1.95116 0.00078 0.01610 -0.01479 0.00038 1.95155 A24 1.83442 0.00252 0.01767 0.01268 0.03109 1.86551 A25 1.90489 0.00140 0.01812 -0.01599 0.00123 1.90612 A26 1.84227 0.00166 0.01647 0.00283 0.02043 1.86270 A27 1.88600 -0.00031 -0.00973 0.01405 0.00320 1.88920 A28 2.05855 0.00073 0.00089 0.00440 0.00558 2.06413 A29 2.06188 0.00077 0.00116 0.00506 0.00651 2.06839 A30 2.05641 -0.00220 -0.00835 -0.01093 -0.02015 2.03626 A31 2.21877 0.00175 -0.00287 0.01891 0.01455 2.23332 A32 1.90894 0.00431 -0.01673 0.02297 0.00475 1.91370 A33 2.15221 -0.00591 0.01997 -0.03462 -0.01612 2.13609 A34 2.06519 0.00060 0.00049 0.00350 0.00431 2.06950 A35 2.06240 0.00070 0.00074 0.00372 0.00472 2.06712 A36 2.05127 -0.00204 -0.00760 -0.00961 -0.01815 2.03312 A37 1.92832 -0.00002 0.00125 -0.00726 -0.00573 1.92259 A38 1.91201 0.00013 0.00214 -0.00600 -0.00362 1.90838 A39 1.92652 -0.00032 0.00180 -0.00187 -0.00065 1.92587 A40 1.92392 -0.00003 0.00088 -0.00806 -0.00694 1.91699 A41 1.90898 0.00015 0.00111 -0.00636 -0.00499 1.90399 A42 1.92834 -0.00019 0.00134 -0.00168 -0.00091 1.92743 A43 1.93889 0.00337 0.00614 0.02162 0.02776 1.96665 A44 1.90496 0.00015 0.00165 -0.00550 -0.00358 1.90138 A45 1.91787 -0.00013 0.00080 -0.00743 -0.00629 1.91158 A46 1.92687 -0.00002 0.00181 0.00063 0.00186 1.92872 A47 1.95078 -0.00065 0.00812 -0.00721 0.00091 1.95169 A48 1.55882 0.00074 0.00530 0.00714 0.01261 1.57143 A49 2.03523 -0.00225 -0.00612 -0.01018 -0.01596 2.01928 A50 1.69703 -0.00137 -0.00578 -0.00622 -0.01194 1.68510 A51 1.55929 0.00075 0.00549 0.00749 0.01315 1.57244 A52 2.03019 -0.00218 -0.00594 -0.01005 -0.01563 2.01456 A53 1.69483 -0.00135 -0.00541 -0.00596 -0.01129 1.68354 A54 2.19426 -0.00005 0.00109 0.00067 0.00181 2.19607 A55 2.10458 -0.00314 -0.01150 -0.02413 -0.03597 2.06862 A56 1.94222 0.00321 0.01015 0.02462 0.03505 1.97727 A57 2.10325 -0.01375 -0.00473 -0.05878 -0.06351 2.03974 A58 2.19382 -0.00003 0.00166 0.00121 0.00290 2.19671 A59 2.11223 -0.00322 -0.01239 -0.02519 -0.03788 2.07435 A60 1.93833 0.00323 0.01036 0.02471 0.03533 1.97367 A61 1.55950 0.00081 0.00598 0.00829 0.01447 1.57397 A62 2.03421 -0.00237 -0.00684 -0.01211 -0.01862 2.01559 A63 1.69059 -0.00130 -0.00469 -0.00395 -0.00857 1.68202 A64 1.55362 0.00079 0.00603 0.00860 0.01481 1.56843 A65 2.03664 -0.00227 -0.00657 -0.01121 -0.01743 2.01921 A66 1.68812 -0.00132 -0.00461 -0.00438 -0.00890 1.67922 A67 1.55629 0.00082 0.00561 0.00929 0.01507 1.57136 A68 2.03322 -0.00221 -0.00620 -0.01069 -0.01652 2.01670 A69 1.69830 -0.00134 -0.00483 -0.00516 -0.00990 1.68840 A70 1.56109 0.00090 0.00571 0.00879 0.01468 1.57577 A71 2.03158 -0.00235 -0.00681 -0.01170 -0.01815 2.01343 A72 1.69545 -0.00147 -0.00564 -0.00638 -0.01194 1.68351 A73 2.20173 -0.00015 0.00113 -0.00016 0.00101 2.20274 A74 2.09877 -0.00311 -0.01108 -0.02394 -0.03536 2.06341 A75 1.94516 0.00323 0.00938 0.02394 0.03360 1.97876 A76 2.19405 -0.00018 0.00125 0.00030 0.00158 2.19563 A77 2.10952 -0.00299 -0.01087 -0.02301 -0.03421 2.07531 A78 1.94166 0.00313 0.00908 0.02259 0.03193 1.97359 A79 2.19501 -0.00035 0.00128 -0.00151 -0.00020 2.19481 A80 2.10913 -0.00301 -0.01166 -0.02346 -0.03540 2.07373 A81 1.93958 0.00332 0.00991 0.02504 0.03520 1.97478 A82 2.19946 -0.00018 0.00145 -0.00121 0.00027 2.19973 A83 2.11144 -0.00310 -0.01170 -0.02414 -0.03619 2.07525 A84 1.93578 0.00326 0.00980 0.02508 0.03518 1.97096 A85 2.02137 0.00288 0.00866 0.01199 0.02004 2.04141 A86 1.73631 -0.00110 -0.00347 -0.01194 -0.01513 1.72118 A87 2.07396 -0.00136 -0.00518 -0.00793 -0.01354 2.06042 A88 1.72032 -0.00124 -0.00311 -0.00992 -0.01285 1.70748 A89 2.11045 -0.00237 -0.00916 -0.01644 -0.02552 2.08493 A90 2.02170 0.00282 0.00842 0.01132 0.01911 2.04081 A91 1.74831 -0.00109 -0.00363 -0.01226 -0.01561 1.73269 A92 2.08564 -0.00141 -0.00554 -0.00818 -0.01417 2.07147 A93 1.70110 -0.00121 -0.00303 -0.00938 -0.01224 1.68886 A94 2.09732 -0.00230 -0.00889 -0.01585 -0.02470 2.07262 A95 1.45083 0.00037 0.00089 -0.00061 -0.00044 1.45040 A96 1.82289 -0.00303 -0.00941 -0.01921 -0.02890 1.79398 A97 1.80129 -0.00309 -0.00840 -0.01645 -0.02520 1.77610 A98 1.45118 0.00036 0.00083 -0.00115 -0.00104 1.45014 A99 1.82261 -0.00295 -0.00909 -0.01881 -0.02820 1.79441 A100 1.78807 -0.00294 -0.00799 -0.01559 -0.02393 1.76414 A101 1.62238 0.00187 0.00742 0.01137 0.01904 1.64142 A102 2.59352 0.00129 0.00702 0.00221 0.00886 2.60238 A103 1.63330 0.00171 0.00696 0.01054 0.01774 1.65105 A104 2.60839 0.00105 0.00639 0.00080 0.00680 2.61518 A105 2.02496 0.00300 0.00937 0.01342 0.02220 2.04715 A106 2.10571 -0.00237 -0.00947 -0.01656 -0.02597 2.07975 A107 1.71585 -0.00124 -0.00332 -0.01038 -0.01350 1.70235 A108 2.07546 -0.00147 -0.00545 -0.00925 -0.01508 2.06037 A109 1.73894 -0.00112 -0.00358 -0.01223 -0.01552 1.72342 A110 1.45399 0.00036 0.00104 -0.00004 0.00031 1.45429 A111 1.80079 -0.00304 -0.00842 -0.01609 -0.02484 1.77595 A112 1.82310 -0.00307 -0.00923 -0.01934 -0.02884 1.79426 A113 1.62283 0.00185 0.00748 0.01100 0.01871 1.64154 A114 2.59343 0.00131 0.00719 0.00213 0.00899 2.60243 D1 2.26447 0.00158 0.01094 0.02728 0.03842 2.30289 D2 0.13840 0.00190 0.00651 0.03829 0.04528 0.18367 D3 -0.15363 -0.00174 -0.00474 -0.03515 -0.04033 -0.19396 D4 -2.27970 -0.00142 -0.00917 -0.02414 -0.03347 -2.31318 D5 -2.13039 0.00038 0.00249 0.00421 0.00655 -2.12383 D6 2.02672 0.00070 -0.00194 0.01522 0.01341 2.04013 D7 -0.14673 -0.00184 -0.00610 -0.03736 -0.04389 -0.19062 D8 -2.27026 -0.00168 -0.00903 -0.02598 -0.03519 -2.30544 D9 2.26035 0.00169 0.00996 0.02694 0.03703 2.29738 D10 0.13683 0.00185 0.00702 0.03832 0.04573 0.18256 D11 -2.19042 0.00014 -0.00387 -0.00234 -0.00635 -2.19677 D12 1.96925 0.00030 -0.00680 0.00904 0.00235 1.97160 D13 2.27293 0.00163 0.00858 0.02608 0.03484 2.30777 D14 0.15764 0.00165 0.00483 0.03343 0.03869 0.19633 D15 -0.13788 -0.00182 -0.00726 -0.03782 -0.04548 -0.18336 D16 -2.25317 -0.00180 -0.01101 -0.03047 -0.04163 -2.29480 D17 -1.92490 -0.00076 0.00700 -0.01653 -0.00964 -1.93455 D18 2.24299 -0.00074 0.00325 -0.00919 -0.00579 2.23720 D19 0.57244 -0.00018 0.00322 -0.01034 -0.00690 0.56554 D20 2.66838 -0.00008 0.00332 -0.00842 -0.00523 2.66315 D21 -1.55398 0.00016 0.00256 -0.00202 0.00045 -1.55353 D22 -2.67181 -0.00028 -0.01789 0.04774 0.03065 -2.64116 D23 -0.50455 0.00008 -0.00125 0.03805 0.03642 -0.46813 D24 1.47406 0.00069 -0.00537 0.03690 0.03194 1.50600 D25 0.54982 -0.00093 -0.01091 -0.02336 -0.03401 0.51581 D26 2.71708 -0.00057 0.00573 -0.03304 -0.02824 2.68884 D27 -1.58750 0.00004 0.00162 -0.03419 -0.03272 -1.62022 D28 2.83045 0.00567 0.04877 0.17081 0.21873 3.04918 D29 -0.23090 0.00445 0.05563 0.09683 0.15331 -0.07759 D30 -0.52631 0.00031 0.00364 0.02542 0.02933 -0.49698 D31 3.10144 0.00247 0.02030 0.03242 0.05316 -3.12858 D32 -3.11244 -0.00234 -0.01884 -0.02968 -0.04901 3.12174 D33 0.51532 -0.00018 -0.00217 -0.02268 -0.02517 0.49014 D34 -3.11047 -0.00242 -0.01922 -0.03070 -0.05035 3.12236 D35 0.51997 -0.00029 -0.00288 -0.02447 -0.02765 0.49231 D36 -0.52607 0.00025 0.00326 0.02434 0.02799 -0.49808 D37 3.10437 0.00239 0.01960 0.03058 0.05068 -3.12813 D38 -0.51449 0.00017 0.00215 0.02209 0.02457 -0.48992 D39 3.11304 0.00234 0.01869 0.02994 0.04911 -3.12104 D40 -3.10041 -0.00244 -0.02020 -0.03259 -0.05331 3.12947 D41 0.52712 -0.00027 -0.00367 -0.02474 -0.02877 0.49836 D42 -1.13006 0.00144 0.01599 0.00891 0.02421 -1.10585 D43 1.07840 -0.00076 0.00719 -0.02290 -0.01602 1.06238 D44 3.12016 0.00074 0.01278 -0.00624 0.00674 3.12689 D45 2.99552 0.00055 -0.00364 0.01784 0.01411 3.00963 D46 -1.07920 -0.00166 -0.01244 -0.01396 -0.02612 -1.10532 D47 0.96255 -0.00016 -0.00685 0.00269 -0.00336 0.95919 D48 0.97198 0.00148 -0.00182 0.03893 0.03663 1.00861 D49 -3.10273 -0.00072 -0.01062 0.00712 -0.00361 -3.10634 D50 -1.06098 0.00078 -0.00503 0.02378 0.01915 -1.04183 D51 2.86525 0.00175 -0.01567 0.03914 0.02247 2.88771 D52 -1.14016 -0.00149 -0.04512 0.04422 -0.00002 -1.14018 D53 0.90828 -0.00153 -0.02783 0.01980 -0.00791 0.90037 D54 -1.12232 0.00045 -0.00051 -0.00981 -0.00995 -1.13227 D55 0.58372 -0.00084 -0.00461 -0.01375 -0.01797 0.56574 D56 1.53826 -0.00095 -0.01502 -0.01299 -0.02708 1.51119 D57 -3.03889 -0.00224 -0.01912 -0.01692 -0.03510 -3.07399 D58 1.12483 -0.00048 -0.00014 0.00873 0.00825 1.13307 D59 -0.57870 0.00078 0.00345 0.01221 0.01530 -0.56340 D60 -1.53362 0.00089 0.01437 0.01173 0.02519 -1.50843 D61 3.04604 0.00215 0.01796 0.01521 0.03224 3.07828 D62 1.83442 0.00004 0.01466 0.04185 0.05661 1.89103 D63 -1.39234 0.00183 0.02019 0.13459 0.15533 -1.23701 D64 -0.39682 0.00237 0.02276 0.07266 0.09527 -0.30154 D65 2.65961 0.00416 0.02829 0.16540 0.19399 2.85360 D66 -2.42015 0.00120 0.01817 0.06252 0.08006 -2.34009 D67 0.63628 0.00298 0.02370 0.15526 0.17878 0.81506 D68 -1.11918 0.00038 -0.00119 -0.01168 -0.01252 -1.13170 D69 0.57993 -0.00080 -0.00372 -0.01258 -0.01604 0.56389 D70 1.53511 -0.00092 -0.01503 -0.01340 -0.02744 1.50767 D71 -3.04897 -0.00209 -0.01755 -0.01430 -0.03096 -3.07993 D72 1.12206 -0.00039 0.00097 0.01124 0.01183 1.13390 D73 -0.57144 0.00078 0.00331 0.01231 0.01531 -0.55612 D74 -1.53128 0.00092 0.01491 0.01315 0.02707 -1.50421 D75 3.05840 0.00209 0.01724 0.01422 0.03056 3.08896 D76 2.91484 0.00364 0.05094 0.07062 0.12230 3.03714 D77 -0.30800 0.00577 0.05484 0.16209 0.21620 -0.09180 D78 -1.12693 0.00041 -0.00070 -0.00969 -0.01003 -1.13697 D79 0.57914 -0.00079 -0.00356 -0.01138 -0.01462 0.56452 D80 1.53181 -0.00098 -0.01502 -0.01381 -0.02788 1.50393 D81 -3.04530 -0.00219 -0.01788 -0.01550 -0.03247 -3.07777 D82 1.12533 -0.00050 0.00070 0.00948 0.00983 1.13516 D83 -0.57986 0.00082 0.00448 0.01289 0.01705 -0.56281 D84 -1.53420 0.00092 0.01505 0.01365 0.02776 -1.50645 D85 3.04379 0.00225 0.01883 0.01706 0.03498 3.07877 D86 -1.88277 0.00054 0.00179 0.01550 0.01717 -1.86560 D87 0.92354 0.00114 0.00251 0.02416 0.02645 0.94999 D88 0.23472 0.00048 0.00646 0.00192 0.00845 0.24317 D89 3.04103 0.00109 0.00718 0.01058 0.01773 3.05876 D90 1.89792 -0.00069 -0.00301 -0.01738 -0.02024 1.87768 D91 -0.92092 -0.00115 -0.00316 -0.02435 -0.02730 -0.94822 D92 -0.22924 -0.00055 -0.00710 -0.00315 -0.01032 -0.23956 D93 -3.04808 -0.00101 -0.00725 -0.01011 -0.01738 -3.06546 D94 -1.89119 0.00064 0.00396 0.01936 0.02318 -1.86802 D95 0.93385 0.00106 0.00302 0.02251 0.02537 0.95922 D96 0.22080 0.00068 0.00680 0.00500 0.01186 0.23266 D97 3.04585 0.00110 0.00585 0.00815 0.01405 3.05990 D98 1.90154 -0.00076 -0.00425 -0.02043 -0.02456 1.87697 D99 -0.92132 -0.00111 -0.00342 -0.02358 -0.02685 -0.94817 D100 -0.21932 -0.00070 -0.00692 -0.00516 -0.01215 -0.23147 D101 -3.04218 -0.00105 -0.00608 -0.00831 -0.01444 -3.05662 D102 -1.89261 0.00064 0.00363 0.01756 0.02102 -1.87159 D103 0.92376 0.00103 0.00331 0.02201 0.02519 0.94895 D104 0.21719 0.00056 0.00678 0.00524 0.01212 0.22932 D105 3.03356 0.00095 0.00646 0.00969 0.01630 3.04986 D106 1.88478 -0.00051 -0.00300 -0.01700 -0.01986 1.86492 D107 -0.94301 -0.00094 -0.00258 -0.01990 -0.02236 -0.96537 D108 -0.21730 -0.00060 -0.00669 -0.00578 -0.01257 -0.22988 D109 -3.04510 -0.00103 -0.00627 -0.00868 -0.01507 -3.06017 D110 -0.41824 -0.00066 0.00045 -0.00233 -0.00188 -0.42011 D111 2.42781 -0.00121 -0.00287 -0.00349 -0.00641 2.42139 D112 -2.45582 0.00159 0.00615 0.00729 0.01319 -2.44263 D113 0.39022 0.00103 0.00283 0.00612 0.00865 0.39887 D114 -0.62584 -0.00033 -0.00124 -0.00784 -0.00933 -0.63517 D115 -2.44785 0.00084 0.00155 0.00648 0.00806 -2.43980 D116 2.92397 0.00236 0.01577 0.02694 0.04185 2.96581 D117 0.99506 -0.00053 0.00079 -0.00449 -0.00345 0.99160 D118 -0.82696 0.00064 0.00359 0.00983 0.01394 -0.81302 D119 -1.73832 0.00216 0.01781 0.03029 0.04773 -1.69059 D120 0.40989 0.00074 0.00043 0.00393 0.00438 0.41427 D121 -2.42282 0.00118 0.00319 0.00361 0.00686 -2.41596 D122 2.44234 -0.00142 -0.00505 -0.00551 -0.01027 2.43208 D123 -0.39037 -0.00099 -0.00229 -0.00582 -0.00779 -0.39816 D124 0.63152 0.00036 0.00144 0.00817 0.00985 0.64136 D125 2.43802 -0.00078 -0.00138 -0.00585 -0.00728 2.43073 D126 -2.92438 -0.00239 -0.01639 -0.02727 -0.04274 -2.96712 D127 -0.98804 0.00051 -0.00108 0.00422 0.00292 -0.98511 D128 0.81846 -0.00062 -0.00391 -0.00980 -0.01421 0.80425 D129 1.73926 -0.00223 -0.01891 -0.03121 -0.04967 1.68959 D130 -1.35838 -0.00226 -0.00631 -0.02162 -0.02792 -1.38630 D131 -3.12367 0.00048 0.00116 -0.00656 -0.00519 -3.12886 D132 1.49245 -0.00212 -0.00659 -0.01691 -0.02377 1.46868 D133 -0.27284 0.00062 0.00088 -0.00186 -0.00103 -0.27388 D134 1.37454 0.00214 0.00527 0.01997 0.02523 1.39976 D135 -3.12978 -0.00077 -0.00262 0.00412 0.00130 -3.12848 D136 -1.48741 0.00211 0.00590 0.01647 0.02262 -1.46478 D137 0.29147 -0.00079 -0.00200 0.00062 -0.00130 0.29016 D138 -0.41797 -0.00064 -0.00019 -0.00196 -0.00209 -0.42006 D139 2.43085 -0.00123 -0.00393 -0.00587 -0.00995 2.42091 D140 -2.45430 0.00170 0.00612 0.00938 0.01529 -2.43901 D141 0.39452 0.00112 0.00237 0.00546 0.00743 0.40196 D142 -0.62726 -0.00044 -0.00218 -0.00985 -0.01228 -0.63953 D143 2.93039 0.00200 0.01391 0.02376 0.03655 2.96694 D144 -2.46058 0.00066 0.00100 0.00605 0.00701 -2.45357 D145 0.99099 -0.00053 0.00116 -0.00425 -0.00292 0.98807 D146 -1.73455 0.00192 0.01725 0.02937 0.04590 -1.68865 D147 -0.84234 0.00058 0.00433 0.01165 0.01637 -0.82597 D148 0.41730 0.00070 0.00045 0.00236 0.00277 0.42007 D149 -2.43121 0.00125 0.00434 0.00650 0.01102 -2.42019 D150 2.45523 -0.00154 -0.00557 -0.00805 -0.01339 2.44184 D151 -0.39328 -0.00100 -0.00168 -0.00391 -0.00514 -0.39842 D152 0.61969 0.00035 0.00173 0.00827 0.01021 0.62990 D153 2.45140 -0.00076 -0.00138 -0.00737 -0.00871 2.44269 D154 -2.93930 -0.00211 -0.01464 -0.02496 -0.03849 -2.97780 D155 -0.99102 0.00045 -0.00178 0.00235 0.00038 -0.99064 D156 0.84069 -0.00067 -0.00489 -0.01329 -0.01854 0.82215 D157 1.73318 -0.00201 -0.01815 -0.03088 -0.04833 1.68484 D158 -0.42190 -0.00066 -0.00014 -0.00107 -0.00119 -0.42309 D159 2.43244 -0.00118 -0.00368 -0.00554 -0.00937 2.42308 D160 -2.45718 0.00152 0.00555 0.00870 0.01398 -2.44319 D161 0.39717 0.00100 0.00201 0.00423 0.00580 0.40297 D162 -0.63276 -0.00035 -0.00130 -0.00852 -0.01005 -0.64281 D163 -2.46794 0.00079 0.00214 0.00750 0.00957 -2.45837 D164 2.92609 0.00218 0.01584 0.02517 0.03990 2.96599 D165 0.98562 -0.00043 0.00158 -0.00227 -0.00050 0.98512 D166 -0.84956 0.00071 0.00502 0.01375 0.01912 -0.83044 D167 -1.73872 0.00209 0.01873 0.03141 0.04945 -1.68927 D168 0.42134 0.00068 -0.00005 0.00182 0.00173 0.42307 D169 -2.42174 0.00127 0.00353 0.00504 0.00864 -2.41310 D170 2.45547 -0.00165 -0.00640 -0.00913 -0.01530 2.44017 D171 -0.38761 -0.00105 -0.00282 -0.00590 -0.00840 -0.39601 D172 0.62617 0.00044 0.00184 0.00988 0.01201 0.63818 D173 -2.92390 -0.00221 -0.01496 -0.02508 -0.03912 -2.96302 D174 2.44554 -0.00070 -0.00104 -0.00475 -0.00580 2.43974 D175 -0.99592 0.00052 -0.00065 0.00496 0.00409 -0.99184 D176 1.73719 -0.00213 -0.01745 -0.03000 -0.04705 1.69014 D177 0.82345 -0.00062 -0.00352 -0.00967 -0.01373 0.80972 D178 -1.37302 -0.00215 -0.00615 -0.01939 -0.02559 -1.39861 D179 3.10752 0.00068 0.00283 -0.00061 0.00230 3.10982 D180 1.49511 -0.00218 -0.00771 -0.01936 -0.02739 1.46772 D181 -0.30753 0.00065 0.00127 -0.00058 0.00050 -0.30703 D182 1.37204 0.00207 0.00565 0.01892 0.02463 1.39668 D183 -3.10758 -0.00082 -0.00313 0.00005 -0.00316 -3.11074 D184 -1.49303 0.00215 0.00707 0.01864 0.02603 -1.46700 D185 0.31053 -0.00073 -0.00171 -0.00022 -0.00176 0.30877 D186 -1.37419 -0.00197 -0.00501 -0.01730 -0.02238 -1.39657 D187 3.12991 0.00088 0.00290 -0.00191 0.00112 3.13103 D188 1.48574 -0.00208 -0.00608 -0.01660 -0.02296 1.46278 D189 -0.29335 0.00077 0.00184 -0.00120 0.00054 -0.29281 D190 1.37854 0.00214 0.00622 0.01834 0.02461 1.40315 D191 -3.10130 -0.00061 -0.00243 -0.00009 -0.00262 -3.10392 D192 -1.49250 0.00215 0.00728 0.01876 0.02635 -1.46616 D193 0.31085 -0.00060 -0.00137 0.00034 -0.00088 0.30996 D194 1.01404 0.00114 0.00429 0.00576 0.00989 1.02393 D195 -1.04793 -0.00125 -0.00301 -0.00100 -0.00389 -1.05182 D196 -0.99792 -0.00115 -0.00421 -0.00592 -0.00996 -1.00788 D197 1.06220 0.00120 0.00286 0.00036 0.00307 1.06526 D198 -0.73909 0.00059 0.00164 0.00314 0.00478 -0.73431 D199 -0.66469 -0.00008 -0.00199 -0.01000 -0.01212 -0.67681 D200 0.76516 -0.00043 -0.00176 -0.00567 -0.00730 0.75786 D201 0.83956 -0.00110 -0.00538 -0.01881 -0.02420 0.81536 D202 0.71888 -0.00048 -0.00100 -0.00222 -0.00329 0.71560 D203 0.62351 0.00011 0.00183 0.01146 0.01338 0.63689 D204 -0.78247 0.00045 0.00213 0.00659 0.00861 -0.77385 D205 -0.87784 0.00104 0.00496 0.02028 0.02528 -0.85256 D206 1.05187 0.00131 0.00352 0.00198 0.00540 1.05727 D207 -1.01333 -0.00121 -0.00444 -0.00610 -0.01038 -1.02371 D208 -0.76958 0.00047 0.00180 0.00564 0.00730 -0.76228 D209 -0.84572 0.00104 0.00504 0.01683 0.02187 -0.82385 D210 0.73792 -0.00055 -0.00140 -0.00254 -0.00395 0.73397 D211 0.66179 0.00001 0.00184 0.00866 0.01062 0.67241 Item Value Threshold Converged? Maximum Force 0.025438 0.000450 NO RMS Force 0.002465 0.000300 NO Maximum Displacement 0.642223 0.001800 NO RMS Displacement 0.093378 0.001200 NO Predicted change in Energy=-1.715575D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.097653 0.278807 -4.183279 2 6 0 -5.275818 -0.131056 -9.459734 3 34 0 -4.650655 -0.163183 0.382963 4 6 0 -4.570156 -0.125554 -8.106610 5 48 0 -1.952366 -0.229326 0.501154 6 6 0 -3.194000 0.571749 -8.024748 7 48 0 -5.899012 2.117305 1.110264 8 6 0 -2.124664 -0.082971 -8.888119 9 48 0 -5.982680 -2.492527 0.664750 10 8 0 -1.629626 0.340579 -9.917049 11 1 0 -3.260729 1.633840 -8.278066 12 34 0 -2.310045 0.186727 -3.903919 13 8 0 -6.489061 -0.164025 -9.660005 14 34 0 -6.350615 2.610141 -3.286614 15 8 0 -4.328631 -0.112549 -10.462827 16 34 0 -6.445294 -2.143251 -3.746267 17 8 0 -1.765259 -1.313060 -8.337143 18 34 0 -0.601142 2.074937 0.176236 19 1 0 -4.724786 -0.199033 -11.361328 20 34 0 -0.678204 -2.479490 -0.246807 21 1 0 -1.143898 -1.807992 -8.920062 22 48 0 -1.568172 -2.141862 -2.794665 23 16 0 -5.748254 0.646502 -6.804369 24 48 0 -1.500980 2.243665 -2.383617 25 34 0 -8.588176 2.206627 0.952217 26 1 0 -4.455202 -1.178951 -7.808667 27 34 0 -4.592376 4.451319 0.804560 28 34 0 -4.761143 -4.773753 -0.083038 29 1 0 -2.854682 0.487186 -6.982534 30 34 0 -8.671737 -2.460431 0.502602 31 48 0 -4.610506 4.100425 -1.895272 32 48 0 -8.446400 1.945257 -1.755416 33 48 0 -8.518989 -1.701584 -2.105005 34 48 0 -4.757456 -3.926071 -2.668475 35 48 0 -1.861242 4.336247 1.101211 36 48 0 -2.030463 -4.819960 0.245362 37 34 0 -2.236918 4.799830 -3.103895 38 34 0 -2.401725 -4.490430 -3.979354 39 48 0 -1.095292 6.288589 -1.231555 40 34 0 -0.449920 6.611959 1.205981 41 48 0 -1.368668 -6.347759 -2.393760 42 34 0 -0.734233 -7.143885 -0.065468 43 48 0 -9.878351 -0.170364 1.420594 44 34 0 -10.355524 0.240994 -2.777587 45 34 0 -12.546597 -0.176182 1.702863 46 48 0 -12.091699 0.120564 -0.786506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.295348 0.000000 3 Se 4.609309 9.862583 0.000000 4 C 3.979232 1.526085 8.490038 0.000000 5 Cd 5.665240 10.501156 2.701686 8.997622 0.000000 6 C 4.297277 2.624326 8.564554 1.544906 8.652999 7 Cd 5.660729 10.824434 2.699627 9.578468 4.631815 8 C 5.577191 3.202941 9.609372 2.567683 9.391994 9 Cd 5.653932 10.420238 2.698062 9.194267 4.625178 10 O 6.701280 3.704902 10.745727 3.484492 10.438770 11 H 4.688037 2.927761 8.954028 2.199878 9.069615 12 Se 2.803083 6.305860 4.896759 4.782074 4.439111 13 O 5.668037 1.230103 10.209846 2.469153 11.128119 14 Se 2.794466 6.839354 4.903773 5.821205 6.461761 15 O 6.338555 1.379747 10.850689 2.368599 11.219143 16 Se 2.805972 6.169304 4.918530 5.157503 6.472256 17 O 5.558190 3.870578 9.256780 3.054630 8.906458 18 Se 6.515371 10.934849 4.631466 9.444616 2.690912 19 H 7.203592 1.980989 11.744580 3.259217 12.182188 20 Se 6.529590 10.560834 4.641365 9.081013 2.691873 21 H 6.513372 4.491784 10.077153 3.902761 9.586716 22 Cd 4.499458 7.887529 4.849144 6.426053 3.829860 23 S 2.725545 2.806912 7.315604 1.918285 8.279282 24 Cd 4.476104 8.364218 4.833978 6.912719 3.826400 25 Se 6.501812 11.173415 4.630780 10.180664 7.083170 26 H 3.959954 2.120735 8.256682 1.100741 8.730355 27 Se 6.522553 11.261483 4.634088 10.017845 5.382392 28 Se 6.515641 10.475779 4.635378 9.274694 5.374228 29 H 3.593072 3.518615 7.609142 2.140525 7.571866 30 Se 6.498845 10.779907 4.632576 9.818002 7.080098 31 Cd 4.480742 8.693052 4.834286 7.512739 5.617411 32 Cd 4.459336 8.586045 4.840027 7.723418 7.210644 33 Cd 4.466174 8.190040 4.849811 7.355027 7.216657 34 Cd 4.482339 7.796925 4.845824 6.637193 5.619698 35 Cd 7.406957 11.964517 5.342431 10.584415 4.605738 36 Cd 7.417408 11.256422 5.345083 9.911757 4.598419 37 Se 5.457887 8.599142 6.528079 7.398011 6.194333 38 Se 5.482265 7.569617 6.543132 6.386585 6.199507 39 Cd 7.800580 11.242401 7.541395 10.024085 6.798535 40 Se 9.526509 13.509813 8.014118 12.210437 7.039695 41 Cd 7.811472 10.190251 7.531973 9.033384 6.793855 42 Se 9.544221 12.572112 8.016836 11.341572 7.043866 43 Cd 7.379717 11.813822 5.329684 10.906263 7.979353 44 Se 5.442666 8.401959 6.534368 7.874220 9.032409 45 Se 9.504760 13.321781 8.005511 12.643257 10.662301 46 Cd 7.776876 11.033786 7.537725 10.498482 10.226758 6 7 8 9 10 6 C 0.000000 7 Cd 9.651647 0.000000 8 C 1.522349 10.911214 0.000000 9 Cd 9.626728 4.632067 10.580527 0.000000 10 O 2.466072 11.957678 1.217849 11.787707 0.000000 11 H 1.093920 9.763966 2.147148 10.218115 2.649393 12 Se 4.232121 6.461412 4.994932 6.445105 6.053459 13 O 3.751380 11.025032 4.432870 10.596175 4.892321 14 Se 6.047245 4.447401 7.515875 6.464199 8.449930 15 O 2.774866 11.890114 2.708884 11.498832 2.790669 16 Se 6.020593 6.483568 7.025044 4.448940 8.212103 17 O 2.385665 10.867789 1.394943 10.010587 2.291075 18 Se 8.731473 5.379743 9.441409 7.075403 10.292724 19 H 3.751023 12.739107 3.590385 12.307272 3.457910 20 Se 8.725574 7.087243 9.083381 5.382246 10.117883 21 H 3.266140 11.773976 1.984595 10.758764 2.417906 22 Cd 6.112345 7.221160 6.455919 5.619465 7.542854 23 S 2.831806 8.051547 4.243176 8.105319 5.171602 24 Cd 6.122416 5.618350 6.936192 7.197895 7.771157 25 Se 10.599805 2.695285 11.993809 5.380827 13.040112 26 H 2.168472 9.617548 2.792453 8.709619 3.839027 27 Se 9.744906 2.692280 10.981685 7.083043 11.858708 28 Se 9.700571 7.085577 10.319104 2.693572 11.518271 29 H 1.099317 8.798785 2.118787 8.783166 3.183337 30 Se 10.579008 5.386366 11.691968 2.694133 12.884336 31 Cd 7.213079 3.824430 8.519396 7.204415 9.347245 32 Cd 8.293295 3.838087 9.744408 5.623260 10.754332 33 Cd 8.280513 5.637921 9.461391 3.837968 10.614226 34 Cd 7.166899 7.218339 7.770777 3.829701 8.973820 35 Cd 9.961466 4.607317 10.926371 7.988047 11.722672 36 Cd 9.940778 7.989955 10.289238 4.605740 11.404667 37 Se 6.558008 6.194031 7.570442 9.022854 8.165341 38 Se 6.528289 9.044192 6.602910 6.195366 7.693569 39 Cd 9.123284 6.779340 10.013958 10.226951 10.540499 40 Se 11.367519 7.064253 12.227744 10.667522 12.823561 41 Cd 9.106012 10.220544 9.055153 6.745843 10.069849 42 Se 11.354805 10.668971 11.385472 7.050854 12.404539 43 Cd 11.595075 4.600530 12.899491 4.597825 14.030135 44 Se 8.884229 6.204549 10.256247 6.200289 11.274890 45 Se 13.515062 7.057028 14.859148 7.037624 15.952106 46 Cd 11.478884 6.777469 12.845986 6.801067 13.887772 11 12 13 14 15 11 H 0.000000 12 Se 4.704370 0.000000 13 O 3.945149 7.121778 0.000000 14 Se 5.951064 4.751863 6.952358 0.000000 15 O 2.993906 6.869027 2.305348 7.937223 0.000000 16 Se 6.704109 4.749098 6.236310 4.776503 7.329134 17 O 3.305168 4.711648 5.038308 7.869234 3.539864 18 Se 8.873736 4.809714 11.680419 6.733069 11.483420 19 H 3.874195 7.848103 2.451202 8.702631 0.985759 20 Se 9.385629 4.811038 11.302024 8.204939 11.103832 21 H 4.091373 5.522725 5.641002 8.852431 3.923924 22 Cd 6.869378 2.683868 8.675245 6.759831 8.398747 23 S 3.055225 4.521646 3.059478 4.073490 3.996974 24 Cd 6.181677 2.682704 9.144602 4.946582 8.878119 25 Se 10.672765 8.190054 11.074545 4.810114 12.402643 26 H 3.091746 4.659810 2.931572 6.196675 2.863180 27 Se 9.602373 6.750226 11.593358 4.818615 12.159460 28 Se 10.510327 6.724090 10.768176 8.204341 11.386568 29 H 1.777102 3.140823 4.560882 5.512559 3.826834 30 Se 11.096946 8.178997 10.645006 6.742141 12.025629 31 Cd 6.974668 4.964253 9.055693 2.680440 9.551524 32 Cd 8.338653 6.735231 8.412061 2.679356 9.849345 33 Cd 8.768183 6.734448 7.972624 4.968804 9.483529 34 Cd 8.038676 4.942798 8.126066 6.755910 8.687852 35 Cd 9.860649 6.516998 12.548821 6.510523 12.633557 36 Cd 10.761687 6.508581 11.818339 9.292199 11.920848 37 Se 6.151726 4.682532 9.257600 4.663757 9.091789 38 Se 7.531500 4.678664 8.227630 8.154246 8.056937 39 Cd 8.718321 6.771253 11.906626 6.735923 11.689544 40 Se 11.073820 8.417526 14.158208 8.427109 14.015153 41 Cd 10.095092 6.772466 10.828450 10.288876 10.618337 42 Se 12.283257 8.423466 13.186798 11.707287 13.056204 43 Cd 11.879061 9.260519 11.587365 6.506453 13.115580 44 Se 9.084680 8.124118 7.904509 4.680947 9.772991 45 Se 13.752181 11.677102 12.876672 8.429038 14.681384 46 Cd 11.679021 10.266616 10.498074 6.738589 12.407690 16 17 18 19 20 16 Se 0.000000 17 O 6.608184 0.000000 18 Se 8.205684 9.236412 0.000000 19 H 8.045451 4.375563 12.461571 0.000000 20 Se 6.754154 8.245955 4.574681 12.046073 0.000000 21 H 7.415211 0.985313 9.905269 4.622908 8.711666 22 Cd 4.969091 5.607568 5.248123 9.334158 2.719856 23 S 4.197687 4.696119 8.789882 4.746397 8.858829 24 Cd 6.748932 6.940073 2.718644 9.846775 5.248915 25 Se 6.751973 12.051249 8.025722 13.127695 9.271733 26 H 4.625304 2.744643 9.444587 3.695174 8.552124 27 Se 8.223848 11.171007 4.687423 13.025058 8.028838 28 Se 4.814058 9.438324 8.017318 12.170834 4.686241 29 H 5.503192 2.502538 7.671204 4.810616 7.675170 30 Se 4.807342 11.276391 9.263401 12.706108 8.028609 31 Cd 6.765805 8.882508 4.946590 10.397336 7.840645 32 Cd 4.968281 9.928414 8.080605 10.522449 9.066375 33 Cd 2.681235 9.198009 9.064131 10.115985 8.095428 34 Cd 2.681208 6.922057 7.834502 9.458201 4.959574 35 Cd 9.300294 11.000291 2.748992 13.567738 7.047766 36 Cd 6.525994 9.275132 7.041828 12.779968 2.747478 37 Se 8.144289 8.060817 4.567282 9.968115 7.973773 38 Se 4.681242 5.430570 7.975905 8.849081 4.576714 39 Cd 10.297680 10.427047 4.470003 12.564822 8.833058 40 Se 11.709952 12.474264 4.654870 14.919831 9.209623 41 Cd 6.728989 7.799313 8.839445 11.379263 4.477684 42 Se 8.436281 10.172617 9.222950 13.847452 4.668255 43 Cd 6.509579 12.741329 9.625820 13.781785 9.630940 44 Se 4.681118 10.349706 10.355500 10.275186 10.366118 45 Se 8.413577 14.776044 12.251206 15.226764 12.246029 46 Cd 6.765127 12.872559 11.695271 12.891874 11.718338 21 22 23 24 25 21 H 0.000000 22 Cd 6.149143 0.000000 23 S 5.630345 6.428513 0.000000 24 Cd 7.698606 4.405261 6.335086 0.000000 25 Se 12.999859 9.068017 8.406175 7.833104 0.000000 26 H 3.549031 5.865352 2.452117 7.062074 10.261418 27 Se 12.068108 8.097547 8.585365 4.959328 4.585507 28 Se 9.998660 4.947205 8.690791 8.072514 8.027680 29 H 3.456680 5.109329 2.903426 5.105660 9.939301 30 Se 12.078105 7.837990 8.461183 9.048676 4.689410 31 Cd 9.811953 7.002203 6.109278 3.654475 5.245620 32 Cd 10.897043 8.068122 5.870152 6.980153 2.723911 33 Cd 10.042325 6.998809 5.939234 8.055747 4.962409 34 Cd 7.525052 3.656618 6.244656 6.982222 8.086644 35 Cd 11.776763 7.565027 9.550983 4.080773 7.057558 36 Cd 9.688289 4.077706 9.664517 7.555573 9.637228 37 Se 8.870502 6.980683 6.578231 2.755791 7.969645 38 Se 5.760919 2.759360 6.750410 6.978951 10.365479 39 Cd 11.165577 8.587167 9.194534 4.225309 8.807644 40 Se 13.187643 9.689430 11.305960 5.750820 9.257568 41 Cd 7.953152 4.229669 9.357026 8.592449 11.683081 42 Se 10.346179 5.758837 11.456148 9.699888 12.253660 43 Cd 13.634576 9.524405 9.239859 9.512093 2.744815 44 Se 11.259769 9.104716 6.132402 9.086741 4.571506 45 Se 15.669426 12.025701 10.920956 12.023338 4.680848 46 Cd 13.774194 10.949699 8.759600 10.918867 4.432774 26 27 28 29 30 26 H 0.000000 27 Se 10.291085 0.000000 28 Se 8.526520 9.269211 0.000000 29 H 2.453604 8.909139 8.883418 0.000000 30 Se 9.407367 8.031480 4.581177 9.927429 0.000000 31 Cd 7.928692 2.722600 9.058583 6.482178 8.080114 32 Cd 7.895073 5.261875 7.843664 7.792050 4.955756 33 Cd 7.022768 7.857612 5.258135 7.788798 2.720072 34 Cd 5.836060 9.070275 2.720857 6.458211 5.246468 35 Cd 10.794997 2.749606 9.633482 9.008280 9.640333 36 Cd 9.165352 9.634974 2.750744 9.004866 7.052664 37 Se 7.924739 4.576643 10.351367 5.833041 10.350127 38 Se 5.463176 10.374954 4.563815 5.831031 7.970062 39 Cd 10.502930 4.444201 11.710379 8.356164 11.702785 40 Se 12.569982 4.689290 12.242657 10.504642 12.263820 41 Cd 8.097190 11.715017 4.396114 8.365499 8.765560 42 Se 10.458641 12.251162 4.672669 10.515482 9.233711 43 Cd 10.752072 7.048474 7.045419 10.971639 2.746459 44 Se 7.883008 7.985768 7.981565 8.602606 4.570828 45 Se 12.527787 9.246099 9.216312 13.031094 4.655423 46 Cd 10.455409 8.804930 8.842300 11.128687 4.474313 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.402089 0.000000 33 Cd 6.998824 3.664278 0.000000 34 Cd 8.064991 6.993889 4.406242 0.000000 35 Cd 4.073447 7.565808 9.542579 9.532287 0.000000 36 Cd 9.529544 9.536012 7.572943 4.089740 9.197676 37 Se 2.753880 6.965964 9.095635 9.093078 4.247229 38 Se 9.111800 9.105057 6.979382 2.754338 10.198749 39 Cd 4.193484 8.554399 10.941529 10.946025 3.136896 40 Se 5.765072 9.720682 12.049377 12.025654 2.679864 41 Cd 10.950916 10.921350 8.532140 4.174198 11.251908 42 Se 12.033627 12.039350 9.714977 5.772027 11.594168 43 Cd 7.548828 4.075951 4.077052 7.553105 9.202477 44 Se 6.977028 2.755740 2.756599 6.979592 10.196519 45 Se 9.706570 5.768173 5.748769 9.687156 11.614681 46 Cd 8.546164 4.190048 4.221720 8.585347 11.224870 36 37 38 39 40 36 Cd 0.000000 37 Se 10.188254 0.000000 38 Se 4.253781 9.332873 0.000000 39 Cd 11.245252 2.650541 11.200197 0.000000 40 Se 11.580574 5.005218 12.408074 2.542176 0.000000 41 Cd 3.120434 11.203879 2.651601 12.692626 13.481711 42 Se 2.679078 12.415412 5.013967 13.487828 13.817405 43 Cd 9.197242 10.176705 10.184417 11.220254 11.616422 44 Se 10.200888 9.316718 9.332392 11.167610 12.432980 45 Se 11.587841 12.415922 12.402370 13.473547 13.880034 46 Cd 11.256198 11.152693 11.196033 12.616005 13.477360 41 42 43 44 45 41 Cd 0.000000 42 Se 2.541115 0.000000 43 Cd 11.185893 11.595399 0.000000 44 Se 11.150003 12.428245 4.245190 0.000000 45 Se 13.409578 13.827793 2.683142 5.004925 0.000000 46 Cd 12.625604 13.501265 3.139242 2.644468 2.547930 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.184925 -0.023700 2.766014 2 6 0 -1.335474 -0.830131 7.871561 3 34 0 0.280063 0.033183 -1.819428 4 6 0 -1.678733 -0.484434 6.425324 5 48 0 -2.191065 0.927615 -2.446025 6 6 0 -2.693774 0.655804 6.188081 7 48 0 2.338070 1.773685 -1.971892 8 6 0 -4.083221 0.361117 6.735935 9 48 0 0.799108 -2.590548 -2.174625 10 8 0 -4.628086 0.860120 7.704063 11 1 0 -2.339842 1.606728 6.596905 12 34 0 -2.710518 0.888929 1.962419 13 8 0 -0.277877 -1.300921 8.287491 14 34 0 1.931881 1.774253 2.456920 15 8 0 -2.422648 -0.548689 8.673151 16 34 0 0.352646 -2.728864 2.249696 17 8 0 -4.694427 -0.623462 5.959469 18 34 0 -2.745617 3.531721 -2.056010 19 1 0 -2.288408 -0.830133 9.608292 20 34 0 -4.267394 -0.776920 -2.273991 21 1 0 -5.557607 -0.907161 6.340619 22 48 0 -3.909181 -0.948755 0.416691 23 16 0 -0.052819 -0.088365 5.487587 24 48 0 -2.436579 3.197890 0.624303 25 34 0 4.799543 0.901374 -1.304967 26 1 0 -2.064081 -1.407240 5.965362 27 34 0 1.838510 4.391219 -1.588054 28 34 0 -1.239111 -4.342566 -1.997353 29 1 0 -2.800003 0.767403 5.099615 30 34 0 3.240745 -3.516536 -1.511819 31 48 0 1.136359 3.872427 0.990781 32 48 0 3.978372 0.521828 1.264336 33 48 0 2.767409 -2.932773 1.102366 34 48 0 -1.541505 -3.726714 0.635582 35 48 0 -0.638964 5.263719 -2.401196 36 48 0 -3.686424 -3.403751 -2.831548 37 34 0 -1.081582 5.276776 1.822886 38 34 0 -4.181564 -3.515654 1.391835 39 48 0 -1.220976 7.196157 0.000274 40 34 0 -1.162017 7.891691 -2.444192 41 48 0 -5.385946 -4.778393 -0.604647 42 34 0 -5.709567 -5.139487 -3.099071 43 48 0 5.306219 -1.739371 -1.856110 44 34 0 4.941100 -1.810267 2.372754 45 34 0 7.815612 -2.663031 -1.634644 46 48 0 6.939482 -2.396487 0.743022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0090602 0.0089382 0.0065798 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5214.5547585141 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 19743 LenP2D= 48380. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5015 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -1384.35638015 A.U. after 36 cycles Convg = 0.5291D-08 -V/T = 2.1930 = 0.0000 = 0.0000 = 0.5000 = 0.7529 S= 0.5015 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7529, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 19743 LenP2D= 48380. 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 0.003400656 -0.001927964 0.011016083 2 6 0.006482580 0.006875945 0.000544953 3 34 0.000328652 -0.000639178 0.004102905 4 6 -0.005985821 -0.004748769 0.008870723 5 48 -0.001675143 0.000306316 -0.000502712 6 6 0.005520354 0.002909322 0.005225344 7 48 0.000931237 -0.001261861 -0.000927216 8 6 -0.010138810 -0.008852581 0.012284159 9 48 0.000896423 0.001614122 -0.000535907 10 8 0.013788367 0.010677815 -0.014595426 11 1 -0.000930609 -0.001374871 -0.002840251 12 34 -0.002173156 0.000545666 -0.004158056 13 8 -0.004339192 -0.002780618 -0.001061109 14 34 0.000136349 -0.000973634 -0.003798817 15 8 -0.004588726 -0.004591789 -0.004697155 16 34 0.000284206 0.002069519 -0.003963067 17 8 -0.002626565 -0.004053923 0.000337432 18 34 0.001118064 -0.001420703 -0.001373582 19 1 0.000045234 0.001697545 0.000964533 20 34 0.001081291 0.001266213 -0.001262598 21 1 0.000621849 0.002328142 0.000918080 22 48 0.001631235 -0.001743056 0.003337132 23 16 -0.001438493 0.000161083 -0.007947822 24 48 0.001888966 0.001152305 0.003926858 25 34 0.000037031 0.001774728 -0.001121124 26 1 0.000896703 0.001410655 0.000412041 27 34 -0.001989379 0.000530938 -0.001106929 28 34 -0.002094919 -0.000255926 -0.001278921 29 1 0.000611713 0.001076388 -0.001540525 30 34 0.000236989 -0.001744773 -0.001512655 31 48 0.000861595 0.001527821 0.003848267 32 48 -0.001273413 0.000353398 0.003726700 33 48 -0.002010901 -0.000698721 0.003789510 34 48 0.001157007 -0.002479891 0.003392771 35 48 -0.001376230 -0.004249440 0.005249943 36 48 -0.001228075 0.003811004 0.006298890 37 34 -0.001088968 0.000197859 -0.005300821 38 34 -0.001138649 0.000552651 -0.004860371 39 48 0.000532020 0.000851110 -0.003913783 40 34 -0.000522847 0.000121082 -0.000379946 41 48 0.000577462 -0.000164711 -0.004895878 42 34 -0.000437230 -0.000185314 -0.000188042 43 48 0.005350541 -0.000713696 0.004927420 44 34 -0.000079410 0.000742939 -0.005124375 45 34 -0.000104565 0.000439690 -0.000350248 46 48 -0.001175423 -0.000132837 -0.003936409 ------------------------------------------------------------------- Cartesian Forces: Max 0.014595426 RMS 0.003815338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021650157 RMS 0.002053832 Search for a local minimum. Step number 6 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.70D-02 DEPred=-1.72D-02 R= 9.93D-01 SS= 1.41D+00 RLast= 7.57D-01 DXNew= 2.4000D+00 2.2722D+00 Trust test= 9.93D-01 RLast= 7.57D-01 DXMaxT set to 2.27D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00230 0.00236 0.00246 0.00484 Eigenvalues --- 0.00520 0.00661 0.00692 0.00945 0.00950 Eigenvalues --- 0.01137 0.01224 0.01244 0.01294 0.01360 Eigenvalues --- 0.01413 0.01616 0.01818 0.01823 0.02059 Eigenvalues --- 0.02066 0.02589 0.02850 0.03013 0.03024 Eigenvalues --- 0.03817 0.03882 0.03969 0.04059 0.04071 Eigenvalues --- 0.04079 0.04203 0.04500 0.04554 0.04936 Eigenvalues --- 0.04988 0.05020 0.05308 0.05938 0.06769 Eigenvalues --- 0.06782 0.07301 0.07379 0.07422 0.07616 Eigenvalues --- 0.07682 0.07822 0.08077 0.08095 0.08360 Eigenvalues --- 0.08439 0.08441 0.08547 0.08564 0.08576 Eigenvalues --- 0.08643 0.08693 0.08881 0.08899 0.08910 Eigenvalues --- 0.08925 0.09144 0.09200 0.09286 0.09328 Eigenvalues --- 0.09364 0.09413 0.09437 0.09515 0.09590 Eigenvalues --- 0.09599 0.09668 0.09675 0.09958 0.10106 Eigenvalues --- 0.10314 0.10327 0.10344 0.10393 0.10432 Eigenvalues --- 0.10638 0.10956 0.11219 0.11229 0.11283 Eigenvalues --- 0.11522 0.11558 0.11702 0.12166 0.12239 Eigenvalues --- 0.12271 0.12308 0.12528 0.12825 0.12907 Eigenvalues --- 0.13511 0.13641 0.14218 0.15004 0.15089 Eigenvalues --- 0.15155 0.15409 0.15445 0.15517 0.15877 Eigenvalues --- 0.15994 0.16063 0.17428 0.17493 0.18874 Eigenvalues --- 0.19211 0.19247 0.19693 0.22177 0.24591 Eigenvalues --- 0.24746 0.25042 0.26187 0.26930 0.27612 Eigenvalues --- 0.28577 0.28768 0.29933 0.37211 0.37244 Eigenvalues --- 0.37316 0.40912 0.40951 0.43451 0.55301 Eigenvalues --- 0.55508 0.67549 RFO step: Lambda=-1.55806136D-02 EMin= 2.15974373D-03 Quartic linear search produced a step of 0.37130. Iteration 1 RMS(Cart)= 0.12628138 RMS(Int)= 0.00825501 Iteration 2 RMS(Cart)= 0.01043436 RMS(Int)= 0.00065330 Iteration 3 RMS(Cart)= 0.00033671 RMS(Int)= 0.00058927 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00058927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.29706 -0.00211 -0.01014 -0.03284 -0.04273 5.25433 R2 5.28078 -0.00153 -0.00616 -0.02449 -0.03047 5.25030 R3 5.30252 -0.00193 -0.00592 -0.02768 -0.03330 5.26922 R4 5.15053 0.00360 0.03534 0.04844 0.08378 5.23431 R5 2.88388 0.00487 -0.00086 0.01742 0.01655 2.90044 R6 2.32456 0.00453 -0.00725 0.00323 -0.00402 2.32054 R7 2.60734 -0.00044 0.00504 0.00048 0.00552 2.61287 R8 5.10545 -0.00041 0.01552 0.00363 0.01985 5.12530 R9 5.10156 -0.00046 0.01490 0.00356 0.01918 5.12074 R10 5.09860 -0.00056 0.01420 0.00242 0.01732 5.11592 R11 2.91945 0.00731 -0.00626 0.02339 0.01713 2.93658 R12 3.62503 -0.00391 0.00033 -0.01032 -0.00999 3.61504 R13 2.08010 -0.00115 -0.00122 -0.00299 -0.00421 2.07589 R14 5.08509 -0.00039 0.01926 0.01121 0.03059 5.11568 R15 5.08690 -0.00027 0.01957 0.01274 0.03243 5.11933 R16 2.87682 0.00171 0.00520 0.00618 0.01138 2.88820 R17 2.06721 -0.00062 -0.00193 -0.00173 -0.00366 2.06355 R18 2.07741 -0.00135 -0.00050 -0.00243 -0.00293 2.07448 R19 5.09335 -0.00019 0.01963 0.01226 0.03202 5.12537 R20 5.08767 -0.00039 0.01883 0.01022 0.02923 5.11690 R21 2.30140 0.02165 -0.02320 0.03881 0.01562 2.31702 R22 2.63606 0.00150 -0.00317 0.00256 -0.00061 2.63545 R23 5.09011 -0.00035 0.02027 0.01257 0.03303 5.12314 R24 5.09117 -0.00021 0.02048 0.01349 0.03412 5.12529 R25 5.07178 0.00009 0.00181 0.00080 0.00239 5.07417 R26 5.06957 0.00027 0.00241 0.00312 0.00537 5.07495 R27 5.06530 0.00009 0.00362 0.00245 0.00593 5.07122 R28 5.06325 -0.00011 0.00290 0.00079 0.00349 5.06674 R29 1.86281 -0.00105 -0.00006 -0.00165 -0.00171 1.86111 R30 5.06680 0.00030 0.00349 0.00257 0.00592 5.07271 R31 5.06675 0.00026 0.00357 0.00221 0.00564 5.07239 R32 1.86197 -0.00132 -0.00027 -0.00231 -0.00258 1.85939 R33 5.13749 -0.00100 0.01282 0.00096 0.01397 5.15146 R34 5.19484 0.00033 0.02046 0.01615 0.03612 5.23096 R35 5.13978 -0.00106 0.01283 0.00063 0.01359 5.15337 R36 5.19198 0.00014 0.01959 0.01364 0.03276 5.22474 R37 5.21444 0.00037 0.02533 0.01969 0.04500 5.25944 R38 5.20769 0.00021 0.02524 0.01895 0.04428 5.25197 R39 5.14745 -0.00103 0.01239 0.00055 0.01308 5.16053 R40 5.18695 0.00017 0.01916 0.01318 0.03192 5.21887 R41 5.14497 -0.00107 0.01221 -0.00030 0.01210 5.15707 R42 5.19600 0.00038 0.02056 0.01588 0.03599 5.23199 R43 5.14167 -0.00120 0.01107 -0.00215 0.00915 5.15083 R44 5.19815 0.00046 0.02180 0.01694 0.03829 5.23645 R45 5.14019 -0.00099 0.01230 0.00042 0.01292 5.15311 R46 5.19006 0.00025 0.02028 0.01449 0.03434 5.22440 R47 5.20408 0.00033 0.02453 0.01940 0.04394 5.24802 R48 5.20759 0.00038 0.02489 0.02018 0.04504 5.25263 R49 5.20922 0.00006 0.02459 0.01820 0.04287 5.25209 R50 5.20494 0.00017 0.02362 0.01763 0.04127 5.24621 R51 5.92787 0.00455 0.05584 0.09395 0.14989 6.07776 R52 5.06421 -0.00053 0.01358 0.00593 0.01970 5.08391 R53 5.89677 0.00499 0.05881 0.09915 0.15806 6.05482 R54 5.06272 -0.00040 0.01357 0.00752 0.02130 5.08402 R55 5.00880 -0.00015 -0.00102 -0.00629 -0.00763 5.00116 R56 5.01080 -0.00045 -0.00127 -0.00972 -0.01133 4.99947 R57 4.80402 0.00087 -0.00799 -0.00273 -0.01113 4.79288 R58 4.80201 0.00109 -0.00808 -0.00012 -0.00863 4.79338 R59 5.07040 -0.00028 0.01434 0.00876 0.02330 5.09370 R60 5.93231 0.00459 0.05550 0.09440 0.15000 6.08231 R61 4.99732 -0.00033 -0.00168 -0.00788 -0.00990 4.98742 R62 4.81489 0.00086 -0.00740 -0.00193 -0.00979 4.80510 A1 2.02787 0.00051 0.00688 0.01494 0.01965 2.04752 A2 2.01944 0.00075 0.00707 0.01539 0.02030 2.03974 A3 1.91523 -0.00112 -0.01031 -0.02880 -0.03883 1.87640 A4 2.04295 0.00041 0.00613 0.01358 0.01748 2.06043 A5 1.65991 0.00001 -0.00743 -0.01067 -0.01748 1.64243 A6 1.72296 -0.00149 -0.01182 -0.02885 -0.04042 1.68254 A7 2.21494 -0.00484 0.02175 -0.01514 0.00390 2.21884 A8 1.90406 0.01039 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0.00094 0.00942 0.02308 0.03207 0.99129 D96 0.23266 0.00025 0.00440 0.00582 0.01029 0.24295 D97 3.05990 0.00067 0.00522 0.00715 0.01241 3.07231 D98 1.87697 -0.00062 -0.00912 -0.02281 -0.03155 1.84542 D99 -0.94817 -0.00101 -0.00997 -0.02391 -0.03348 -0.98165 D100 -0.23147 -0.00029 -0.00451 -0.00622 -0.01080 -0.24227 D101 -3.05662 -0.00067 -0.00536 -0.00732 -0.01273 -3.06934 D102 -1.87159 0.00053 0.00780 0.01958 0.02695 -1.84464 D103 0.94895 0.00091 0.00935 0.02146 0.03047 0.97942 D104 0.22932 0.00016 0.00450 0.00734 0.01197 0.24129 D105 3.04986 0.00055 0.00605 0.00922 0.01549 3.06535 D106 1.86492 -0.00044 -0.00738 -0.01914 -0.02616 1.83876 D107 -0.96537 -0.00084 -0.00830 -0.02003 -0.02804 -0.99340 D108 -0.22988 -0.00021 -0.00467 -0.00781 -0.01260 -0.24248 D109 -3.06017 -0.00061 -0.00559 -0.00870 -0.01448 -3.07464 D110 -0.42011 -0.00058 -0.00070 -0.00072 -0.00150 -0.42161 D111 2.42139 -0.00100 -0.00238 -0.00526 -0.00780 2.41360 D112 -2.44263 0.00102 0.00490 0.00778 0.01243 -2.43021 D113 0.39887 0.00060 0.00321 0.00324 0.00613 0.40500 D114 -0.63517 -0.00042 -0.00347 -0.00890 -0.01254 -0.64771 D115 -2.43980 0.00072 0.00299 0.00677 0.00987 -2.42993 D116 2.96581 0.00138 0.01554 0.02551 0.04061 3.00642 D117 0.99160 -0.00043 -0.00128 -0.00367 -0.00488 0.98672 D118 -0.81302 0.00071 0.00517 0.01200 0.01752 -0.79550 D119 -1.69059 0.00137 0.01772 0.03074 0.04826 -1.64233 D120 0.41427 0.00059 0.00163 0.00229 0.00401 0.41828 D121 -2.41596 0.00090 0.00255 0.00524 0.00795 -2.40802 D122 2.43208 -0.00094 -0.00381 -0.00618 -0.00971 2.42237 D123 -0.39816 -0.00064 -0.00289 -0.00322 -0.00577 -0.40393 D124 0.64136 0.00047 0.00366 0.00942 0.01323 0.65460 D125 2.43073 -0.00065 -0.00270 -0.00571 -0.00854 2.42219 D126 -2.96712 -0.00134 -0.01587 -0.02512 -0.04053 -3.00765 D127 -0.98511 0.00046 0.00109 0.00332 0.00436 -0.98075 D128 0.80425 -0.00066 -0.00528 -0.01180 -0.01741 0.78684 D129 1.68959 -0.00135 -0.01844 -0.03122 -0.04940 1.64019 D130 -1.38630 -0.00205 -0.01037 -0.02191 -0.03208 -1.41839 D131 -3.12886 0.00024 -0.00193 -0.00528 -0.00699 -3.13585 D132 1.46868 -0.00198 -0.00883 -0.02063 -0.02960 1.43908 D133 -0.27388 0.00031 -0.00038 -0.00400 -0.00451 -0.27838 D134 1.39976 0.00195 0.00937 0.02005 0.02922 1.42898 D135 -3.12848 -0.00044 0.00048 0.00280 0.00308 -3.12539 D136 -1.46478 0.00199 0.00840 0.01988 0.02843 -1.43636 D137 0.29016 -0.00040 -0.00048 0.00263 0.00229 0.29245 D138 -0.42006 -0.00049 -0.00078 -0.00055 -0.00137 -0.42143 D139 2.42091 -0.00091 -0.00369 -0.00701 -0.01100 2.40990 D140 -2.43901 0.00112 0.00568 0.00927 0.01472 -2.42429 D141 0.40196 0.00071 0.00276 0.00281 0.00509 0.40704 D142 -0.63953 -0.00053 -0.00456 -0.01095 -0.01569 -0.65523 D143 2.96694 0.00116 0.01357 0.02223 0.03508 3.00202 D144 -2.45357 0.00060 0.00260 0.00642 0.00910 -2.44447 D145 0.98807 -0.00050 -0.00109 -0.00376 -0.00487 0.98320 D146 -1.68865 0.00118 0.01704 0.02943 0.04591 -1.64274 D147 -0.82597 0.00063 0.00608 0.01362 0.01993 -0.80604 D148 0.42007 0.00057 0.00103 0.00139 0.00249 0.42256 D149 -2.42019 0.00096 0.00409 0.00783 0.01226 -2.40793 D150 2.44184 -0.00099 -0.00497 -0.00772 -0.01242 2.42942 D151 -0.39842 -0.00061 -0.00191 -0.00128 -0.00265 -0.40107 D152 0.62990 0.00046 0.00379 0.00956 0.01348 0.64338 D153 2.44269 -0.00065 -0.00323 -0.00735 -0.01063 2.43206 D154 -2.97780 -0.00119 -0.01429 -0.02314 -0.03675 -3.01455 D155 -0.99064 0.00041 0.00014 0.00203 0.00215 -0.98849 D156 0.82215 -0.00070 -0.00689 -0.01487 -0.02196 0.80019 D157 1.68484 -0.00124 -0.01795 -0.03066 -0.04808 1.63677 D158 -0.42309 -0.00056 -0.00044 0.00045 -0.00006 -0.42315 D159 2.42308 -0.00096 -0.00348 -0.00659 -0.01037 2.41271 D160 -2.44319 0.00101 0.00519 0.00905 0.01397 -2.42922 D161 0.40297 0.00060 0.00215 0.00201 0.00366 0.40664 D162 -0.64281 -0.00046 -0.00373 -0.00899 -0.01288 -0.65569 D163 -2.45837 0.00069 0.00355 0.00837 0.01193 -2.44644 D164 2.96599 0.00121 0.01481 0.02363 0.03776 3.00374 D165 0.98512 -0.00041 -0.00019 -0.00213 -0.00228 0.98284 D166 -0.83044 0.00073 0.00710 0.01523 0.02253 -0.80790 D167 -1.68927 0.00125 0.01836 0.03049 0.04836 -1.64091 D168 0.42307 0.00059 0.00064 0.00008 0.00078 0.42385 D169 -2.41310 0.00104 0.00321 0.00634 0.00974 -2.40336 D170 2.44017 -0.00110 -0.00568 -0.00990 -0.01535 2.42482 D171 -0.39601 -0.00065 -0.00312 -0.00363 -0.00639 -0.40240 D172 0.63818 0.00053 0.00446 0.01065 0.01533 0.65351 D173 -2.96302 -0.00127 -0.01453 -0.02410 -0.03811 -3.00113 D174 2.43974 -0.00060 -0.00215 -0.00532 -0.00759 2.43215 D175 -0.99184 0.00047 0.00152 0.00450 0.00598 -0.98586 D176 1.69014 -0.00134 -0.01747 -0.03025 -0.04746 1.64268 D177 0.80972 -0.00066 -0.00510 -0.01147 -0.01695 0.79277 D178 -1.39861 -0.00201 -0.00950 -0.02081 -0.03022 -1.42883 D179 3.10982 0.00039 0.00085 -0.00013 0.00082 3.11065 D180 1.46772 -0.00206 -0.01017 -0.02291 -0.03333 1.43439 D181 -0.30703 0.00034 0.00019 -0.00224 -0.00229 -0.30932 D182 1.39668 0.00194 0.00915 0.02012 0.02920 1.42588 D183 -3.11074 -0.00047 -0.00117 -0.00064 -0.00190 -3.11264 D184 -1.46700 0.00199 0.00967 0.02219 0.03210 -1.43490 D185 0.30877 -0.00041 -0.00065 0.00143 0.00100 0.30977 D186 -1.39657 -0.00185 -0.00831 -0.01764 -0.02587 -1.42244 D187 3.13103 0.00052 0.00041 -0.00075 -0.00025 3.13078 D188 1.46278 -0.00197 -0.00853 -0.01984 -0.02856 1.43422 D189 -0.29281 0.00039 0.00020 -0.00295 -0.00293 -0.29574 D190 1.40315 0.00195 0.00914 0.01887 0.02789 1.43104 D191 -3.10392 -0.00033 -0.00097 -0.00100 -0.00210 -3.10602 D192 -1.46616 0.00201 0.00978 0.02164 0.03163 -1.43453 D193 0.30996 -0.00028 -0.00033 0.00178 0.00163 0.31159 D194 1.02393 0.00073 0.00367 0.00495 0.00851 1.03244 D195 -1.05182 -0.00077 -0.00144 -0.00011 -0.00139 -1.05321 D196 -1.00788 -0.00075 -0.00370 -0.00534 -0.00893 -1.01681 D197 1.06526 0.00079 0.00114 -0.00001 0.00094 1.06620 D198 -0.73431 0.00043 0.00178 0.00224 0.00407 -0.73024 D199 -0.67681 -0.00002 -0.00450 -0.01071 -0.01525 -0.69206 D200 0.75786 -0.00036 -0.00271 -0.00490 -0.00755 0.75031 D201 0.81536 -0.00082 -0.00899 -0.01785 -0.02688 0.78849 D202 0.71560 -0.00036 -0.00122 -0.00110 -0.00246 0.71314 D203 0.63689 0.00010 0.00497 0.01281 0.01778 0.65467 D204 -0.77385 0.00035 0.00320 0.00604 0.00920 -0.76465 D205 -0.85256 0.00081 0.00939 0.01995 0.02944 -0.82312 D206 1.05727 0.00083 0.00201 0.00101 0.00290 1.06017 D207 -1.02371 -0.00080 -0.00385 -0.00568 -0.00942 -1.03313 D208 -0.76228 0.00040 0.00271 0.00504 0.00767 -0.75462 D209 -0.82385 0.00078 0.00812 0.01699 0.02514 -0.79871 D210 0.73397 -0.00040 -0.00147 -0.00172 -0.00324 0.73073 D211 0.67241 -0.00002 0.00394 0.01023 0.01423 0.68664 Item Value Threshold Converged? Maximum Force 0.021650 0.000450 NO RMS Force 0.002054 0.000300 NO Maximum Displacement 1.030202 0.001800 NO RMS Displacement 0.132336 0.001200 NO Predicted change in Energy=-1.257696D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.148332 0.322281 -4.140742 2 6 0 -5.252091 -0.207591 -9.385980 3 34 0 -4.613867 -0.184496 0.446860 4 6 0 -4.597655 -0.129325 -7.999858 5 48 0 -1.902318 -0.241979 0.433664 6 6 0 -3.226572 0.587652 -7.855284 7 48 0 -5.866069 2.114429 1.146737 8 6 0 -2.067957 -0.103754 -8.573256 9 48 0 -5.959972 -2.525089 0.643625 10 8 0 -1.307436 0.360060 -9.415774 11 1 0 -3.271837 1.628055 -8.183826 12 34 0 -2.372503 0.238558 -4.003671 13 8 0 -6.450042 -0.310852 -9.635327 14 34 0 -6.397237 2.652580 -3.286856 15 8 0 -4.272081 -0.330263 -10.353611 16 34 0 -6.500433 -2.091925 -3.796739 17 8 0 -1.865184 -1.357861 -7.997872 18 34 0 -0.549854 2.073758 0.064084 19 1 0 -4.631895 -0.409142 -11.266986 20 34 0 -0.635636 -2.478315 -0.422599 21 1 0 -1.069469 -1.796995 -8.374902 22 48 0 -1.593694 -2.104423 -2.948288 23 16 0 -5.840849 0.688297 -6.797559 24 48 0 -1.514628 2.275028 -2.477566 25 34 0 -8.571677 2.223293 0.991694 26 1 0 -4.489940 -1.156135 -7.624636 27 34 0 -4.577724 4.470346 0.797854 28 34 0 -4.763385 -4.802783 -0.210826 29 1 0 -2.976966 0.571415 -6.786393 30 34 0 -8.667201 -2.495255 0.482434 31 48 0 -4.640012 4.142495 -1.910669 32 48 0 -8.473791 1.986335 -1.727080 33 48 0 -8.557177 -1.687594 -2.119796 34 48 0 -4.802402 -3.908068 -2.785202 35 48 0 -1.822752 4.331844 1.035265 36 48 0 -2.005568 -4.831355 0.057711 37 34 0 -2.306860 4.823171 -3.254372 38 34 0 -2.491736 -4.398094 -4.243918 39 48 0 -1.119822 6.301666 -1.408035 40 34 0 -0.434835 6.636351 1.010957 41 48 0 -1.413331 -6.285123 -2.735478 42 34 0 -0.738847 -7.150243 -0.448401 43 48 0 -9.842279 -0.186132 1.446970 44 34 0 -10.375529 0.288827 -2.835180 45 34 0 -12.529880 -0.165478 1.651752 46 48 0 -12.089676 0.139828 -0.833924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.272955 0.000000 3 Se 4.646349 9.853558 0.000000 4 C 3.924280 1.534844 8.446913 0.000000 5 Cd 5.637391 10.375335 2.712190 8.854480 0.000000 6 C 4.190633 2.660482 8.452597 1.553971 8.434963 7 Cd 5.628887 10.803096 2.709778 9.502816 4.666096 8 C 5.414554 3.287858 9.372868 2.593995 9.009503 9 Cd 5.626406 10.318182 2.707229 9.072232 4.660604 10 O 6.525326 3.985401 10.416360 3.615226 9.885735 11 H 4.644654 2.955702 8.920489 2.209078 8.923774 12 Se 2.780471 6.120484 5.000990 4.588698 4.487976 13 O 5.682058 1.227976 10.248805 2.477711 11.048580 14 Se 2.778341 6.833099 5.016975 5.761065 6.513450 15 O 6.308199 1.382670 10.806861 2.384644 11.044858 16 Se 2.788352 6.028988 5.020512 5.013838 6.516231 17 O 5.336609 3.836809 8.957987 2.995947 8.505138 18 Se 6.472575 10.799041 4.665022 9.287918 2.707099 19 H 7.182273 1.990841 11.716013 3.279267 12.015978 20 Se 6.483236 10.334894 4.673744 8.867367 2.709035 21 H 6.249526 4.587244 9.642945 3.920443 8.983460 22 Cd 4.466127 7.643672 4.933011 6.200254 3.873183 23 S 2.769878 2.801638 7.399247 1.912999 8.286617 24 Cd 4.447829 8.237610 4.920041 6.766216 3.867931 25 Se 6.455620 11.163555 4.664606 10.108198 7.132272 26 H 3.841447 2.140781 8.130712 1.098514 8.512794 27 Se 6.474702 11.227125 4.668197 9.927593 5.431062 28 Se 6.469829 10.273172 4.667277 9.085025 5.422361 29 H 3.431672 3.541312 7.454582 2.142467 7.344774 30 Se 6.457144 10.690276 4.665876 9.700934 7.130447 31 Cd 4.452600 8.670534 4.927624 7.438310 5.675780 32 Cd 4.433229 8.593685 4.933309 7.671258 7.267630 33 Cd 4.443427 8.118586 4.939303 7.258178 7.273039 34 Cd 4.455671 7.580634 4.934243 6.443093 5.675544 35 Cd 7.343509 11.873044 5.341711 10.451582 4.613904 36 Cd 7.352818 11.004654 5.343028 9.682583 4.605906 37 Se 5.396076 8.460471 6.640643 7.231500 6.278616 38 Se 5.417572 7.184753 6.652912 6.063362 6.284941 39 Cd 7.710359 11.094759 7.597321 9.844039 6.842766 40 Se 9.414061 13.346977 8.019132 12.012420 7.056784 41 Cd 7.718989 9.792939 7.588699 8.703302 6.841211 42 Se 9.429504 12.184010 8.021153 11.009458 7.060865 43 Cd 7.315337 11.765335 5.323206 10.805178 8.004554 44 Se 5.387875 8.331208 6.647749 7.760965 9.097384 45 Se 9.395644 13.221177 8.007209 12.493001 10.697413 46 Cd 7.690942 10.954950 7.591661 10.370797 10.273014 6 7 8 9 10 6 C 0.000000 7 Cd 9.504440 0.000000 8 C 1.528370 10.668845 0.000000 9 Cd 9.454739 4.667662 10.293762 0.000000 10 O 2.483951 11.637250 1.226113 11.452584 0.000000 11 H 1.091984 9.696701 2.144795 10.119218 2.642798 12 Se 3.960584 6.500046 4.592497 6.488839 5.517245 13 O 3.790333 11.066884 4.513708 10.526152 5.190831 14 Se 5.931911 4.497610 7.367907 6.515224 8.290076 15 O 2.859597 11.864878 2.842382 11.340434 3.185155 16 Se 5.862601 6.521793 6.812839 4.494058 8.034489 17 O 2.378808 10.568243 1.394621 9.633545 2.296253 18 Se 8.490567 5.425490 9.036029 7.124229 9.663250 19 H 3.822072 12.727612 3.731383 12.169785 3.882098 20 Se 8.447361 7.135373 8.609488 5.430246 9.454358 21 H 3.257244 11.356418 1.975700 10.284988 2.406850 22 Cd 5.830280 7.267816 5.988978 5.669496 6.927048 23 S 2.821942 8.071327 4.244427 8.106248 5.245439 24 Cd 5.890488 5.665369 6.566751 7.248727 7.200609 25 Se 10.464916 2.712231 11.798380 5.430404 12.827946 26 H 2.165661 9.461887 2.805955 8.508770 3.954157 27 Se 9.580069 2.707748 10.725624 7.132356 11.485096 28 Se 9.479257 7.134894 9.963756 2.711051 11.105386 29 H 1.097768 8.582678 2.115426 8.584395 3.121802 30 Se 10.422203 5.434780 11.457523 2.712188 12.660707 31 Cd 7.069170 3.868333 8.308800 7.261087 9.040989 32 Cd 8.188071 3.882710 9.605899 5.682647 10.635668 33 Cd 8.154012 5.689260 9.287931 3.883731 10.487274 34 Cd 6.957044 7.270626 7.446580 3.874204 8.625322 35 Cd 9.748413 4.612783 10.585760 8.017949 11.192177 36 Cd 9.668091 8.020808 9.841123 4.615134 10.825207 37 Se 6.320909 6.274952 7.254115 9.084963 7.673401 38 Se 6.199969 9.102651 6.112619 6.278924 7.126759 39 Cd 8.868787 6.825444 9.657575 10.273654 9.973052 40 Se 11.090122 7.068559 11.830183 10.704862 12.201229 41 Cd 8.759869 10.268932 8.527456 6.799128 9.423164 42 Se 10.996622 10.708269 10.836641 7.060079 11.710752 43 Cd 11.441078 4.603582 12.682736 4.603086 13.825379 44 Se 8.740613 6.286789 10.104226 6.286283 11.204446 45 Se 13.323005 7.061118 14.628958 7.053210 15.770528 46 Cd 11.316124 6.823148 12.664574 6.845306 13.782357 11 12 13 14 15 11 H 0.000000 12 Se 4.495910 0.000000 13 O 3.995899 6.974506 0.000000 14 Se 5.898991 4.747610 7.006269 0.000000 15 O 3.089250 6.652345 2.293430 7.959438 0.000000 16 Se 6.596107 4.744868 6.104415 4.772940 7.145739 17 O 3.305896 4.331232 4.979801 7.669212 3.521167 18 Se 8.696888 4.820440 11.600740 6.764297 11.320895 19 H 3.937741 7.634141 2.444919 8.727717 0.984856 20 Se 9.167796 4.818940 11.107636 8.229586 10.791796 21 H 4.076507 4.994902 5.722575 8.606511 4.040213 22 Cd 6.645180 2.685133 8.456803 6.768879 8.072188 23 S 3.066710 4.476327 3.069584 4.061158 4.017961 24 Cd 6.005645 2.685547 9.070758 4.963604 8.742036 25 Se 10.612859 8.205034 11.129097 4.818554 12.398512 26 H 3.090014 4.420418 2.932471 6.079508 2.859517 27 Se 9.510759 6.769466 11.628272 4.826982 12.144729 28 Se 10.351286 6.746636 10.575607 8.228843 11.095986 29 H 1.776586 2.867004 4.577890 5.317542 3.900691 30 Se 11.009801 8.198908 10.585675 6.772038 11.892189 31 Cd 6.895420 4.976241 9.098288 2.683575 9.561601 32 Cd 8.299293 6.742648 8.480154 2.681205 9.871071 33 Cd 8.700621 6.746053 7.925822 4.986430 9.380837 34 Cd 7.882666 4.958183 7.910682 6.770321 8.388250 35 Cd 9.716067 6.515220 12.523098 6.513568 12.547548 36 Cd 10.547529 6.506418 11.582025 9.299578 11.566873 37 Se 5.953105 4.645906 9.178276 4.630735 8.989948 38 Se 7.241955 4.644403 7.838433 8.116705 7.552829 39 Cd 8.507947 6.713257 11.824762 6.685575 11.573356 40 Se 10.847841 8.356603 14.063774 8.360136 13.871250 41 Cd 9.785548 6.714666 10.424409 10.248213 10.083093 42 Se 11.971272 8.360810 12.798227 11.669170 12.534315 43 Cd 11.798908 9.256749 11.590520 6.506590 13.049966 44 Se 8.992441 8.088035 7.874710 4.649532 9.703718 45 Se 13.625957 11.632684 12.821221 8.363050 14.572135 46 Cd 11.575412 10.221570 10.462948 6.688398 12.327215 16 17 18 19 20 16 Se 0.000000 17 O 6.298723 0.000000 18 Se 8.226072 8.860092 0.000000 19 H 7.882118 4.386555 12.297194 0.000000 20 Se 6.777164 7.755770 4.578819 11.741051 0.000000 21 H 7.109285 0.983947 9.298883 4.793867 7.993218 22 Cd 4.979569 5.111689 5.255586 9.016949 2.727045 23 S 4.143623 4.629626 8.774752 4.758332 8.818265 24 Cd 6.757866 6.617746 2.726038 9.704434 5.252599 25 Se 6.770542 11.773445 8.076661 13.142557 9.331992 26 H 4.423865 2.658824 9.223497 3.720869 8.274850 27 Se 8.238355 10.894525 4.744027 13.014326 8.081674 28 Se 4.819217 8.994729 8.069463 11.897900 4.741973 29 H 5.333501 2.534925 7.421384 4.876063 7.435089 30 Se 4.813407 10.930540 9.324282 12.597001 8.082414 31 Cd 6.773951 8.660694 4.990864 10.404716 7.879372 32 Cd 4.980948 9.704647 8.124327 10.559748 9.114353 33 Cd 2.684365 8.913096 9.112317 10.035605 8.139810 34 Cd 2.684192 6.504055 7.873045 9.176721 4.998803 35 Cd 9.300202 10.675772 2.768107 13.480119 7.064905 36 Cd 6.524191 8.773671 7.056892 12.437939 2.764815 37 Se 8.105478 7.803911 4.653869 9.848089 8.007724 38 Se 4.646292 4.871115 8.013405 8.355567 4.661882 39 Cd 10.252281 10.131628 4.513005 12.432559 8.848367 40 Se 11.665686 12.128987 4.661229 14.764896 9.228898 41 Cd 6.677409 7.223218 8.857428 10.847716 4.521726 42 Se 8.366230 9.582006 9.240159 13.328167 4.673139 43 Cd 6.503574 12.418215 9.662745 13.741998 9.670143 44 Se 4.648542 10.089150 10.398827 10.226037 10.408800 45 Se 8.351735 14.431658 12.290479 15.143689 12.293298 46 Cd 6.708102 12.574000 11.735161 12.836224 11.756653 21 22 23 24 25 21 H 0.000000 22 Cd 5.460537 0.000000 23 S 5.606314 6.376088 0.000000 24 Cd 7.180399 4.405387 6.316348 0.000000 25 Se 12.656182 9.107405 8.395599 7.863865 0.000000 26 H 3.559947 5.581731 2.431244 6.864233 10.115446 27 Se 11.650188 8.134225 8.578442 4.993030 4.586772 28 Se 9.451556 4.982146 8.642797 8.110977 8.081762 29 H 3.430929 4.878996 2.866289 4.858676 9.722557 30 Se 11.690403 7.871284 8.433361 9.092663 4.746911 31 Cd 9.476953 7.027140 6.103702 3.684675 5.250241 32 Cd 10.645709 8.096999 5.858928 7.005464 2.730835 33 Cd 9.757258 7.024972 5.908025 8.088750 4.997661 34 Cd 7.045294 3.684500 6.189018 7.009621 8.128096 35 Cd 11.255281 7.572761 9.527521 4.082329 7.070776 36 Cd 9.010693 4.079440 9.600556 7.561040 9.682673 37 Se 8.460353 6.970930 6.491567 2.779225 8.002273 38 Se 5.084643 2.783175 6.603713 6.971751 10.402888 39 Cd 10.683075 8.559164 9.101922 4.184923 8.827342 40 Se 12.634020 9.665388 11.206126 5.688311 9.256546 41 Cd 7.215583 4.189996 9.204999 8.564635 11.727185 42 Se 9.570579 5.695655 11.304200 9.672388 12.300010 43 Cd 13.267489 9.541347 9.205886 9.529380 2.761709 44 Se 11.029140 9.102805 6.035175 9.087819 4.651989 45 Se 15.314589 12.021649 10.810315 12.014288 4.670040 46 Cd 13.493058 10.939508 8.655264 10.912941 4.477725 26 27 28 29 30 26 H 0.000000 27 Se 10.129330 0.000000 28 Se 8.266643 9.329674 0.000000 29 H 2.444620 8.676687 8.678212 0.000000 30 Se 9.217773 8.083497 4.587491 9.727235 0.000000 31 Cd 7.794063 2.729004 9.106189 6.268255 8.124342 32 Cd 7.779933 5.265447 7.884051 7.603534 5.000402 33 Cd 6.864993 7.891068 5.267012 7.617020 2.726907 34 Cd 5.575920 9.115185 2.725702 6.277540 5.254537 35 Cd 10.593662 2.768649 9.676852 8.755077 9.683047 36 Cd 8.871178 9.679124 2.771007 8.773557 7.072136 37 Se 7.721214 4.658524 10.390221 5.567912 10.391200 38 Se 5.092383 10.412495 4.646503 5.603182 8.005971 39 Cd 10.277287 4.491856 11.748091 8.075364 11.744048 40 Se 12.318287 4.679799 12.291578 10.200223 12.305992 41 Cd 7.725018 11.754911 4.449052 8.115847 8.794128 42 Se 10.074639 12.301553 4.665181 10.237349 9.240896 43 Cd 10.577452 7.058306 7.060944 10.746845 2.764632 44 Se 7.724439 8.018639 8.019219 8.392298 4.655756 45 Se 12.315576 9.244284 9.235380 12.767281 4.659984 46 Cd 10.273718 8.823010 8.859582 10.893101 4.515506 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.402339 0.000000 33 Cd 7.026937 3.695800 0.000000 34 Cd 8.099552 7.024436 4.412663 0.000000 35 Cd 4.080605 7.574185 9.567681 9.558788 0.000000 36 Cd 9.557447 9.565787 7.586062 4.093519 9.217008 37 Se 2.777132 6.957823 9.096362 9.092986 4.344738 38 Se 9.110478 9.103867 6.974831 2.776176 10.223949 39 Cd 4.160097 8.532569 10.938425 10.940597 3.216213 40 Se 5.695501 9.682164 12.044174 12.027936 2.690290 41 Cd 10.946552 10.921721 8.517680 4.139888 11.274135 42 Se 12.036746 12.039162 9.682993 5.699546 11.628174 43 Cd 7.554756 4.082520 4.077708 7.560718 9.213817 44 Se 6.971487 2.779574 2.779284 6.976830 10.221366 45 Se 9.669513 5.700760 5.685401 9.664753 11.629641 46 Cd 8.525152 4.157156 4.179891 8.561385 11.246181 36 37 38 39 40 36 Cd 0.000000 37 Se 10.211295 0.000000 38 Se 4.350643 9.276051 0.000000 39 Cd 11.263974 2.646501 11.153890 0.000000 40 Se 11.613964 4.998513 12.393690 2.536285 0.000000 41 Cd 3.204075 11.156247 2.645605 12.659997 13.489171 42 Se 2.690348 12.397370 5.005286 13.491475 13.866951 43 Cd 9.215323 10.196975 10.205750 11.239388 11.629118 44 Se 10.229434 9.264957 9.279329 11.129200 12.405694 45 Se 11.622070 12.388172 12.387021 13.467579 13.891206 46 Cd 11.278160 11.112865 11.150841 12.595061 13.470105 41 42 43 44 45 41 Cd 0.000000 42 Se 2.536549 0.000000 43 Cd 11.213284 11.617390 0.000000 44 Se 11.115203 12.405728 4.341285 0.000000 45 Se 13.426671 13.864560 2.695470 4.998017 0.000000 46 Cd 12.604771 13.495743 3.218621 2.639229 2.542749 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.169319 -0.024248 2.665939 2 6 0 -1.571971 -0.907186 7.671640 3 34 0 0.304479 0.032572 -1.955841 4 6 0 -1.786301 -0.484140 6.211900 5 48 0 -2.151948 1.044335 -2.501991 6 6 0 -2.717866 0.721898 5.907787 7 48 0 2.442525 1.696385 -2.014026 8 6 0 -4.188266 0.494292 6.257119 9 48 0 0.704275 -2.629436 -2.243875 10 8 0 -4.909812 1.161231 6.990547 11 1 0 -2.378123 1.635921 6.399280 12 34 0 -2.655707 0.998912 1.957392 13 8 0 -0.597141 -1.489497 8.139128 14 34 0 2.015472 1.680091 2.463234 15 8 0 -2.736035 -0.700355 8.388545 16 34 0 0.245464 -2.746121 2.225178 17 8 0 -4.686216 -0.537061 5.461303 18 34 0 -2.609435 3.674310 -2.052189 19 1 0 -2.668857 -0.976098 9.331622 20 34 0 -4.318893 -0.567012 -2.285706 21 1 0 -5.654187 -0.652747 5.594724 22 48 0 -3.949619 -0.772088 0.408428 23 16 0 -0.073647 -0.141121 5.431696 24 48 0 -2.301260 3.307205 0.631380 25 34 0 4.870666 0.722650 -1.298367 26 1 0 -2.165499 -1.357989 5.664791 27 34 0 2.062388 4.339421 -1.564858 28 34 0 -1.414482 -4.306128 -2.021680 29 1 0 -2.682399 0.877675 4.821707 30 34 0 3.103429 -3.676702 -1.534467 31 48 0 1.326057 3.830331 1.013147 32 48 0 4.021381 0.359152 1.271467 33 48 0 2.654409 -3.069528 1.085790 34 48 0 -1.691053 -3.675787 0.615672 35 48 0 -0.400433 5.310965 -2.374816 36 48 0 -3.831906 -3.230538 -2.844877 37 34 0 -0.851099 5.279999 1.946375 38 34 0 -4.304947 -3.316380 1.479120 39 48 0 -0.916577 7.227668 0.155771 40 34 0 -0.808134 7.968022 -2.267628 41 48 0 -5.588301 -4.520758 -0.496153 42 34 0 -5.942187 -4.893794 -2.980039 43 48 0 5.241717 -1.955260 -1.862420 44 34 0 4.830997 -2.020037 2.458906 45 34 0 7.710737 -2.978376 -1.512096 46 48 0 6.810679 -2.694252 0.848994 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0091378 0.0089981 0.0065510 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5228.7753090808 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 19874 LenP2D= 48873. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7529 S= 0.5015 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -1384.36566054 A.U. after 27 cycles Convg = 0.6133D-08 -V/T = 2.1931 = 0.0000 = 0.0000 = 0.5000 = 0.7527 S= 0.5013 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7527, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 19874 LenP2D= 48873. 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 0.001446345 -0.001114193 0.008617592 2 6 0.014106127 -0.010290515 0.000628334 3 34 0.000740757 -0.000587867 0.004117223 4 6 -0.005165357 0.002690517 0.007000936 5 48 -0.001403232 0.000383870 -0.001903704 6 6 -0.000921416 -0.000250828 -0.006574060 7 48 0.000029751 -0.000523104 -0.002289314 8 6 -0.004144083 -0.002943109 0.016100911 9 48 0.000010267 0.001000771 -0.002113326 10 8 0.003234528 0.005671811 -0.007679181 11 1 -0.001125563 -0.000023823 -0.002711397 12 34 -0.000894296 0.000593610 -0.002316635 13 8 -0.008455420 0.004088989 0.000887790 14 34 0.000209480 -0.000240184 -0.002781913 15 8 0.003664971 0.004691707 -0.000956289 16 34 0.000251090 0.001480241 -0.003383043 17 8 -0.001889248 -0.002135521 -0.002834503 18 34 -0.001340614 -0.000999309 -0.001457667 19 1 -0.001449014 -0.000861483 0.001605844 20 34 -0.001338124 0.001198835 -0.001399887 21 1 -0.000561391 -0.000958441 -0.000805551 22 48 0.000908579 -0.003308386 0.002953179 23 16 -0.001677135 0.000453657 -0.004405579 24 48 0.001252445 0.002672166 0.003868648 25 34 0.001448153 -0.000305402 -0.001679110 26 1 0.000666507 -0.000834683 -0.002829803 27 34 -0.000353939 -0.001366776 -0.001637896 28 34 -0.000493332 0.001805025 -0.001213253 29 1 0.002614737 0.000642086 -0.001023329 30 34 0.001631030 0.000446837 -0.001633036 31 48 0.002044301 0.001335453 0.003288364 32 48 -0.002165459 -0.001023226 0.003516567 33 48 -0.002797049 0.000675294 0.003749905 34 48 0.002278540 -0.002418173 0.002868315 35 48 -0.000828611 -0.002209327 0.002496115 36 48 -0.000747610 0.001832231 0.003086021 37 34 -0.001865345 -0.002241741 -0.002490251 38 34 -0.001689002 0.002649227 -0.001831178 39 48 -0.000202241 -0.000097926 -0.003220157 40 34 -0.000563757 -0.000789185 0.001038456 41 48 -0.000025744 0.000593124 -0.003318602 42 34 -0.000557787 0.000612008 0.001108745 43 48 0.002228838 -0.000386460 0.002396623 44 34 0.002991512 0.000363460 -0.002888065 45 34 0.001300946 0.000158327 0.000403532 46 48 -0.000404135 -0.000129585 -0.002356368 ------------------------------------------------------------------- Cartesian Forces: Max 0.016100911 RMS 0.003210364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009429521 RMS 0.001529635 Search for a local minimum. Step number 7 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -9.28D-03 DEPred=-1.26D-02 R= 7.38D-01 SS= 1.41D+00 RLast= 8.21D-01 DXNew= 3.8214D+00 2.4634D+00 Trust test= 7.38D-01 RLast= 8.21D-01 DXMaxT set to 2.46D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00233 0.00242 0.00247 0.00523 Eigenvalues --- 0.00546 0.00654 0.00954 0.00961 0.00967 Eigenvalues --- 0.01131 0.01201 0.01218 0.01301 0.01370 Eigenvalues --- 0.01513 0.01655 0.01834 0.01836 0.02058 Eigenvalues --- 0.02089 0.02115 0.02907 0.03014 0.03018 Eigenvalues --- 0.03634 0.03840 0.03920 0.04007 0.04128 Eigenvalues --- 0.04149 0.04184 0.04593 0.04642 0.05017 Eigenvalues --- 0.05081 0.05213 0.05358 0.06039 0.06735 Eigenvalues --- 0.06744 0.07304 0.07461 0.07473 0.07632 Eigenvalues --- 0.07781 0.07873 0.08109 0.08137 0.08334 Eigenvalues --- 0.08497 0.08536 0.08558 0.08595 0.08630 Eigenvalues --- 0.08719 0.08768 0.08909 0.08918 0.08945 Eigenvalues --- 0.08968 0.09147 0.09213 0.09278 0.09334 Eigenvalues --- 0.09361 0.09436 0.09526 0.09582 0.09597 Eigenvalues --- 0.09610 0.09663 0.09675 0.09988 0.10143 Eigenvalues --- 0.10272 0.10330 0.10364 0.10424 0.10489 Eigenvalues --- 0.10606 0.10896 0.11177 0.11195 0.11294 Eigenvalues --- 0.11457 0.11630 0.11755 0.12207 0.12238 Eigenvalues --- 0.12371 0.12456 0.12533 0.12885 0.13019 Eigenvalues --- 0.13367 0.13484 0.14146 0.14692 0.14945 Eigenvalues --- 0.15002 0.15060 0.15342 0.15365 0.15526 Eigenvalues --- 0.15976 0.16076 0.17484 0.17543 0.19344 Eigenvalues --- 0.19367 0.19631 0.20218 0.22301 0.24148 Eigenvalues --- 0.24717 0.25236 0.26414 0.26901 0.27615 Eigenvalues --- 0.28664 0.28831 0.32158 0.37222 0.37259 Eigenvalues --- 0.37312 0.40903 0.41041 0.43862 0.55308 Eigenvalues --- 0.55511 0.62969 RFO step: Lambda=-1.18707223D-02 EMin= 2.17944528D-03 Quartic linear search produced a step of 0.16147. Iteration 1 RMS(Cart)= 0.07556427 RMS(Int)= 0.00586644 Iteration 2 RMS(Cart)= 0.01264974 RMS(Int)= 0.00067116 Iteration 3 RMS(Cart)= 0.00034006 RMS(Int)= 0.00063630 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00063630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.25433 -0.00122 -0.00690 -0.02742 -0.03438 5.21995 R2 5.25030 -0.00138 -0.00492 -0.02524 -0.03026 5.22004 R3 5.26922 -0.00198 -0.00538 -0.03357 -0.03895 5.23027 R4 5.23431 0.00371 0.01353 0.06722 0.08075 5.31506 R5 2.90044 -0.00519 0.00267 -0.00654 -0.00387 2.89657 R6 2.32054 0.00772 -0.00065 0.01092 0.01028 2.33081 R7 2.61287 0.00078 0.00089 0.00124 0.00213 2.61500 R8 5.12530 -0.00192 0.00320 -0.01186 -0.00804 5.11725 R9 5.12074 -0.00169 0.00310 -0.01009 -0.00638 5.11436 R10 5.11592 -0.00167 0.00280 -0.01091 -0.00750 5.10843 R11 2.93658 -0.00296 0.00277 0.00523 0.00800 2.94458 R12 3.61504 0.00008 -0.00161 -0.00641 -0.00802 3.60702 R13 2.07589 -0.00012 -0.00068 -0.00229 -0.00297 2.07292 R14 5.11568 -0.00168 0.00494 -0.00127 0.00371 5.11939 R15 5.11933 -0.00167 0.00524 0.00017 0.00544 5.12477 R16 2.88820 -0.00463 0.00184 -0.01346 -0.01163 2.87657 R17 2.06355 0.00084 -0.00059 0.00089 0.00030 2.06385 R18 2.07448 -0.00041 -0.00047 -0.00249 -0.00296 2.07152 R19 5.12537 -0.00187 0.00517 -0.00245 0.00275 5.12813 R20 5.11690 -0.00162 0.00472 -0.00236 0.00242 5.11932 R21 2.31702 0.00943 0.00252 0.03390 0.03642 2.35344 R22 2.63545 0.00092 -0.00010 0.00026 0.00016 2.63561 R23 5.12314 -0.00178 0.00533 -0.00101 0.00441 5.12755 R24 5.12529 -0.00189 0.00551 -0.00109 0.00448 5.12977 R25 5.07417 0.00011 0.00039 0.00255 0.00285 5.07702 R26 5.07495 0.00020 0.00087 0.00478 0.00562 5.08057 R27 5.07122 -0.00013 0.00096 0.00102 0.00197 5.07319 R28 5.06674 -0.00003 0.00056 0.00184 0.00237 5.06911 R29 1.86111 -0.00089 -0.00028 -0.00269 -0.00296 1.85814 R30 5.07271 0.00031 0.00096 0.00461 0.00553 5.07824 R31 5.07239 0.00023 0.00091 0.00371 0.00460 5.07699 R32 1.85939 0.00028 -0.00042 -0.00115 -0.00157 1.85782 R33 5.15146 -0.00217 0.00226 -0.01401 -0.01158 5.13989 R34 5.23096 -0.00129 0.00583 0.00341 0.00879 5.23975 R35 5.15337 -0.00227 0.00219 -0.01458 -0.01227 5.14110 R36 5.22474 -0.00128 0.00529 0.00161 0.00647 5.23121 R37 5.25944 -0.00149 0.00727 0.00426 0.01166 5.27110 R38 5.25197 -0.00167 0.00715 0.00322 0.01062 5.26259 R39 5.16053 -0.00217 0.00211 -0.01363 -0.01140 5.14913 R40 5.21887 -0.00110 0.00515 0.00248 0.00722 5.22609 R41 5.15707 -0.00197 0.00195 -0.01429 -0.01219 5.14488 R42 5.23199 -0.00135 0.00581 0.00236 0.00773 5.23971 R43 5.15083 -0.00201 0.00148 -0.01602 -0.01438 5.13645 R44 5.23645 -0.00123 0.00618 0.00423 0.00998 5.24642 R45 5.15311 -0.00205 0.00209 -0.01385 -0.01162 5.14149 R46 5.22440 -0.00111 0.00555 0.00339 0.00852 5.23292 R47 5.24802 -0.00135 0.00709 0.00632 0.01360 5.26162 R48 5.25263 -0.00138 0.00727 0.00574 0.01314 5.26577 R49 5.25209 -0.00177 0.00692 0.00228 0.00943 5.26152 R50 5.24621 -0.00133 0.00666 0.00544 0.01229 5.25851 R51 6.07776 0.00228 0.02420 0.09657 0.12063 6.19839 R52 5.08391 -0.00142 0.00318 -0.00427 -0.00101 5.08290 R53 6.05482 0.00248 0.02552 0.10171 0.12709 6.18192 R54 5.08402 -0.00140 0.00344 -0.00289 0.00064 5.08466 R55 5.00116 -0.00013 -0.00123 -0.00760 -0.00900 4.99217 R56 4.99947 -0.00017 -0.00183 -0.00976 -0.01175 4.98771 R57 4.79288 0.00168 -0.00180 0.01065 0.00873 4.80161 R58 4.79338 0.00157 -0.00139 0.01119 0.00968 4.80306 R59 5.09370 -0.00157 0.00376 -0.00376 0.00009 5.09379 R60 6.08231 0.00216 0.02422 0.09598 0.12006 6.20237 R61 4.98742 0.00022 -0.00160 -0.00512 -0.00689 4.98053 R62 4.80510 0.00115 -0.00158 0.00611 0.00438 4.80948 A1 2.04752 0.00010 0.00317 0.01156 0.01315 2.06066 A2 2.03974 0.00045 0.00328 0.01354 0.01525 2.05500 A3 1.87640 0.00070 -0.00627 -0.01311 -0.01925 1.85715 A4 2.06043 0.00024 0.00282 0.01223 0.01342 2.07385 A5 1.64243 -0.00011 -0.00282 -0.01184 -0.01424 1.62819 A6 1.68254 -0.00206 -0.00653 -0.04373 -0.05013 1.63241 A7 2.21884 -0.00343 0.00063 -0.01346 -0.01655 2.20229 A8 1.91169 0.00081 0.00123 0.03105 0.02855 1.94024 A9 2.14348 0.00311 -0.00333 0.00422 -0.00283 2.14064 A10 2.07286 0.00005 0.00193 0.00966 0.00947 2.08232 A11 2.07047 0.00028 0.00216 0.01121 0.01131 2.08178 A12 2.07709 0.00017 0.00222 0.01072 0.01081 2.08791 A13 2.07573 -0.00880 0.00426 -0.02842 -0.02427 2.05146 A14 1.88840 0.00143 -0.00121 0.00167 0.00068 1.88908 A15 1.87824 0.00093 0.00300 -0.01096 -0.00817 1.87006 A16 1.89411 0.00547 -0.00200 0.02406 0.02204 1.91615 A17 1.88912 0.00225 -0.00198 0.00154 -0.00095 1.88817 A18 1.82198 -0.00041 -0.00284 0.01771 0.01476 1.83675 A19 2.07375 0.00050 0.00124 0.00809 0.00958 2.08333 A20 2.07888 0.00030 0.00101 0.00665 0.00796 2.08683 A21 2.01464 -0.00071 -0.00272 -0.00860 -0.01193 2.00271 A22 2.00031 -0.00477 0.00264 -0.00562 -0.00297 1.99734 A23 1.95522 0.00094 0.00059 0.00458 0.00510 1.96032 A24 1.85916 0.00274 -0.00103 0.01012 0.00904 1.86819 A25 1.89769 0.00113 -0.00136 -0.00940 -0.01077 1.88691 A26 1.85287 0.00026 -0.00159 -0.01247 -0.01404 1.83883 A27 1.89280 -0.00012 0.00058 0.01365 0.01408 1.90688 A28 2.07175 0.00038 0.00123 0.00785 0.00933 2.08108 A29 2.07716 0.00041 0.00142 0.00820 0.00990 2.08706 A30 2.01789 -0.00067 -0.00297 -0.00893 -0.01249 2.00540 A31 2.24194 -0.00526 0.00139 -0.00990 -0.01314 2.22879 A32 1.89992 0.00389 -0.00222 0.01601 0.00912 1.90903 A33 2.13350 0.00191 -0.00042 0.01642 0.01131 2.14482 A34 2.07602 0.00033 0.00105 0.00685 0.00819 2.08421 A35 2.07429 0.00046 0.00116 0.00799 0.00936 2.08365 A36 2.01648 -0.00068 -0.00269 -0.00789 -0.01116 2.00532 A37 1.91263 -0.00032 -0.00161 -0.01096 -0.01237 1.90025 A38 1.90085 -0.00007 -0.00122 -0.00824 -0.00942 1.89143 A39 1.92375 -0.00003 -0.00034 -0.00225 -0.00292 1.92083 A40 1.90596 -0.00018 -0.00178 -0.01000 -0.01172 1.89425 A41 1.89496 -0.00020 -0.00146 -0.00982 -0.01113 1.88383 A42 1.92492 -0.00014 -0.00041 -0.00289 -0.00366 1.92126 A43 1.97925 -0.00349 0.00203 -0.01735 -0.01532 1.96393 A44 1.89462 -0.00016 -0.00109 -0.00744 -0.00836 1.88626 A45 1.90239 -0.00031 -0.00148 -0.00814 -0.00938 1.89302 A46 1.92964 -0.00009 0.00015 0.00036 0.00023 1.92987 A47 1.93995 0.00069 -0.00190 -0.00592 -0.00782 1.93213 A48 1.58443 0.00043 0.00210 0.00774 0.00983 1.59426 A49 2.00444 -0.00094 -0.00239 -0.00946 -0.01182 1.99263 A50 1.67513 -0.00057 -0.00161 -0.00495 -0.00648 1.66864 A51 1.58609 0.00039 0.00220 0.00826 0.01045 1.59653 A52 1.99981 -0.00087 -0.00238 -0.00957 -0.01190 1.98791 A53 1.67449 -0.00050 -0.00146 -0.00386 -0.00524 1.66925 A54 2.19636 -0.00040 0.00005 -0.00146 -0.00132 2.19505 A55 2.02923 -0.00176 -0.00636 -0.02975 -0.03638 1.99285 A56 2.01697 0.00219 0.00641 0.03210 0.03867 2.05564 A57 1.96479 0.00229 -0.01210 -0.02799 -0.04009 1.92470 A58 2.19801 -0.00048 0.00021 -0.00079 -0.00051 2.19750 A59 2.03238 -0.00186 -0.00678 -0.03258 -0.03960 1.99278 A60 2.01438 0.00234 0.00657 0.03372 0.04047 2.05484 A61 1.58847 0.00032 0.00234 0.00797 0.01030 1.59877 A62 1.99820 -0.00088 -0.00281 -0.01046 -0.01325 1.98495 A63 1.67590 -0.00042 -0.00099 -0.00173 -0.00265 1.67326 A64 1.58329 0.00039 0.00240 0.00837 0.01075 1.59404 A65 2.00300 -0.00091 -0.00262 -0.00995 -0.01252 1.99048 A66 1.67278 -0.00036 -0.00104 -0.00185 -0.00282 1.66996 A67 1.58637 0.00043 0.00242 0.00847 0.01089 1.59726 A68 2.00137 -0.00094 -0.00248 -0.00944 -0.01187 1.98950 A69 1.68018 -0.00041 -0.00133 -0.00365 -0.00493 1.67524 A70 1.59050 0.00044 0.00238 0.00846 0.01082 1.60132 A71 1.99623 -0.00098 -0.00278 -0.01079 -0.01353 1.98270 A72 1.67368 -0.00049 -0.00159 -0.00476 -0.00628 1.66740 A73 2.20262 -0.00039 -0.00002 -0.00114 -0.00106 2.20156 A74 2.02426 -0.00167 -0.00632 -0.02981 -0.03639 1.98787 A75 2.01705 0.00205 0.00618 0.03072 0.03704 2.05409 A76 2.19614 -0.00025 0.00008 -0.00063 -0.00044 2.19570 A77 2.03725 -0.00183 -0.00614 -0.02967 -0.03607 2.00118 A78 2.01016 0.00210 0.00590 0.03002 0.03605 2.04621 A79 2.19253 -0.00044 -0.00037 -0.00408 -0.00441 2.18812 A80 2.03487 -0.00177 -0.00627 -0.02950 -0.03598 1.99889 A81 2.01513 0.00221 0.00651 0.03339 0.04008 2.05521 A82 2.19824 -0.00041 -0.00024 -0.00312 -0.00334 2.19490 A83 2.03526 -0.00167 -0.00646 -0.03010 -0.03679 1.99848 A84 2.01132 0.00206 0.00652 0.03251 0.03922 2.05055 A85 2.05816 0.00100 0.00270 0.00914 0.01121 2.06937 A86 1.70377 -0.00068 -0.00281 -0.01459 -0.01724 1.68653 A87 2.04696 -0.00060 -0.00217 -0.00892 -0.01129 2.03567 A88 1.69280 -0.00072 -0.00237 -0.01226 -0.01448 1.67832 A89 2.05977 -0.00080 -0.00406 -0.01615 -0.02030 2.03947 A90 2.05728 0.00103 0.00266 0.00920 0.01122 2.06849 A91 1.71441 -0.00071 -0.00295 -0.01554 -0.01832 1.69609 A92 2.05735 -0.00063 -0.00228 -0.00936 -0.01183 2.04552 A93 1.67514 -0.00067 -0.00222 -0.01108 -0.01315 1.66199 A94 2.04795 -0.00081 -0.00398 -0.01603 -0.02011 2.02784 A95 1.45003 0.00008 -0.00006 0.00010 -0.00098 1.44904 A96 1.76130 -0.00203 -0.00528 -0.02686 -0.03214 1.72916 A97 1.74792 -0.00187 -0.00455 -0.02287 -0.02740 1.72052 A98 1.44899 0.00011 -0.00019 -0.00056 -0.00175 1.44724 A99 1.76284 -0.00190 -0.00510 -0.02546 -0.03056 1.73228 A100 1.73714 -0.00181 -0.00436 -0.02230 -0.02665 1.71050 A101 1.66072 0.00094 0.00312 0.01363 0.01660 1.67732 A102 2.60655 0.00023 0.00067 -0.00090 -0.00050 2.60605 A103 1.66903 0.00083 0.00290 0.01251 0.01524 1.68428 A104 2.61744 0.00011 0.00037 -0.00225 -0.00218 2.61526 A105 2.06647 0.00101 0.00312 0.01020 0.01268 2.07915 A106 2.05395 -0.00080 -0.00417 -0.01646 -0.02073 2.03322 A107 1.68713 -0.00069 -0.00246 -0.01243 -0.01473 1.67240 A108 2.04508 -0.00065 -0.00247 -0.01014 -0.01281 2.03227 A109 1.70533 -0.00071 -0.00292 -0.01509 -0.01784 1.68749 A110 1.45458 0.00013 0.00005 0.00027 -0.00067 1.45391 A111 1.74828 -0.00187 -0.00447 -0.02240 -0.02683 1.72145 A112 1.76155 -0.00193 -0.00528 -0.02698 -0.03226 1.72930 A113 1.66048 0.00086 0.00306 0.01323 0.01613 1.67662 A114 2.60699 0.00017 0.00074 -0.00079 -0.00034 2.60665 D1 2.34897 0.00064 0.00744 0.03157 0.03947 2.38844 D2 0.24331 0.00091 0.00963 0.04607 0.05600 0.29931 D3 -0.24744 -0.00088 -0.00864 -0.04063 -0.04961 -0.29705 D4 -2.35310 -0.00060 -0.00645 -0.02613 -0.03307 -2.38618 D5 -2.11342 0.00098 0.00168 0.01442 0.01617 -2.09725 D6 2.06410 0.00125 0.00387 0.02892 0.03271 2.09681 D7 -0.24888 -0.00086 -0.00941 -0.04498 -0.05466 -0.30354 D8 -2.34838 -0.00046 -0.00693 -0.02966 -0.03702 -2.38540 D9 2.34097 0.00074 0.00704 0.02850 0.03597 2.37694 D10 0.24147 0.00114 0.00951 0.04382 0.05361 0.29508 D11 -2.20574 -0.00164 -0.00145 -0.02612 -0.02751 -2.23326 D12 1.97794 -0.00124 0.00102 -0.01080 -0.00987 1.96807 D13 2.35096 0.00042 0.00697 0.03018 0.03768 2.38864 D14 0.24805 0.00082 0.00835 0.03900 0.04773 0.29578 D15 -0.24133 -0.00106 -0.00936 -0.04235 -0.05200 -0.29333 D16 -2.34423 -0.00067 -0.00798 -0.03353 -0.04195 -2.38619 D17 -1.95401 0.00016 -0.00314 -0.00682 -0.00982 -1.96383 D18 2.22627 0.00055 -0.00176 0.00200 0.00023 2.22650 D19 0.55985 0.00035 -0.00092 0.03422 0.03388 0.59373 D20 2.66007 0.00059 -0.00050 0.03840 0.03756 2.69763 D21 -1.54879 0.00052 0.00077 0.04256 0.04309 -1.50569 D22 -2.68542 0.00044 -0.00715 0.07394 0.06664 -2.61878 D23 -0.51561 0.00245 -0.00767 0.08661 0.07876 -0.43685 D24 1.44378 0.00311 -0.01005 0.10257 0.09216 1.53594 D25 0.59940 -0.00373 0.01350 -0.09604 -0.08222 0.51718 D26 2.76921 -0.00172 0.01298 -0.08337 -0.07011 2.69911 D27 -1.55458 -0.00106 0.01060 -0.06741 -0.05671 -1.61129 D28 3.11523 0.00077 0.01066 0.07618 0.08757 -3.08039 D29 0.10946 -0.00256 0.03020 -0.08314 -0.05366 0.05580 D30 -0.45004 0.00070 0.00758 0.05292 0.06077 -0.38927 D31 -3.07061 0.00071 0.00936 0.04271 0.05238 -3.01823 D32 3.06808 -0.00074 -0.00866 -0.04019 -0.04923 3.01885 D33 0.44751 -0.00073 -0.00688 -0.05040 -0.05762 0.38989 D34 3.06758 -0.00061 -0.00885 -0.03978 -0.04890 3.01868 D35 0.44701 -0.00065 -0.00732 -0.05188 -0.05949 0.38751 D36 -0.45198 0.00086 0.00744 0.05380 0.06160 -0.39038 D37 -3.07256 0.00082 0.00897 0.04170 0.05101 -3.02155 D38 -0.44731 0.00067 0.00688 0.05114 0.05838 -0.38893 D39 -3.06744 0.00064 0.00866 0.03910 0.04814 -3.01930 D40 3.07173 -0.00075 -0.00932 -0.04198 -0.05168 3.02005 D41 0.45161 -0.00079 -0.00755 -0.05402 -0.06193 0.38968 D42 -1.14932 0.00181 -0.00702 0.02504 0.01793 -1.13139 D43 1.02346 0.00030 -0.00628 0.01152 0.00512 1.02858 D44 3.09046 0.00238 -0.00588 0.03691 0.03099 3.12146 D45 2.96684 0.00180 -0.00691 0.02336 0.01654 2.98338 D46 -1.14356 0.00028 -0.00617 0.00984 0.00372 -1.13984 D47 0.92344 0.00236 -0.00577 0.03524 0.02960 0.95304 D48 0.99930 -0.00158 -0.00150 -0.01004 -0.01156 0.98774 D49 -3.11110 -0.00309 -0.00077 -0.02356 -0.02437 -3.13548 D50 -1.04410 -0.00101 -0.00037 0.00184 0.00150 -1.04260 D51 2.87504 0.00150 -0.00205 -0.07661 -0.07870 2.79635 D52 -1.13345 -0.00477 0.00109 -0.09442 -0.09341 -1.22686 D53 0.87825 0.00003 -0.00357 -0.07332 -0.07677 0.80148 D54 -1.15055 0.00002 -0.00295 -0.02266 -0.02523 -1.17578 D55 0.54163 -0.00047 -0.00389 -0.02516 -0.02870 0.51293 D56 1.48862 0.00029 -0.00364 -0.00860 -0.01180 1.47682 D57 -3.10238 -0.00021 -0.00458 -0.01111 -0.01528 -3.11766 D58 1.14972 0.00007 0.00269 0.02171 0.02400 1.17371 D59 -0.54221 0.00050 0.00342 0.02282 0.02589 -0.51632 D60 -1.48790 -0.00026 0.00332 0.00719 0.01007 -1.47783 D61 3.10337 0.00017 0.00405 0.00830 0.01196 3.11533 D62 2.16551 -0.00158 0.04432 0.05026 0.09499 2.26050 D63 -1.10968 0.00328 0.02056 0.24321 0.26337 -0.84630 D64 -0.03740 -0.00016 0.04265 0.05607 0.09913 0.06172 D65 2.97059 0.00471 0.01889 0.24902 0.26751 -3.04508 D66 -2.07068 -0.00071 0.04350 0.05132 0.09522 -1.97547 D67 0.93731 0.00415 0.01974 0.24427 0.26360 1.20091 D68 -1.15304 -0.00015 -0.00345 -0.02538 -0.02844 -1.18148 D69 0.54143 -0.00053 -0.00363 -0.02439 -0.02772 0.51371 D70 1.48475 0.00019 -0.00370 -0.00889 -0.01215 1.47261 D71 -3.10397 -0.00019 -0.00388 -0.00790 -0.01142 -3.11539 D72 1.15429 0.00007 0.00329 0.02438 0.02727 1.18156 D73 -0.53467 0.00035 0.00346 0.02319 0.02634 -0.50833 D74 -1.48186 -0.00026 0.00361 0.00796 0.01112 -1.47074 D75 3.11237 0.00001 0.00378 0.00678 0.01019 3.12256 D76 -3.04345 -0.00303 0.03271 -0.09663 -0.06506 -3.10851 D77 -0.02550 0.00080 0.01070 0.07952 0.09136 0.06586 D78 -1.15569 -0.00010 -0.00302 -0.02384 -0.02644 -1.18212 D79 0.54275 -0.00042 -0.00351 -0.02464 -0.02781 0.51494 D80 1.48118 0.00025 -0.00367 -0.00775 -0.01097 1.47020 D81 -3.10357 -0.00007 -0.00417 -0.00854 -0.01235 -3.11592 D82 1.15341 0.00002 0.00295 0.02265 0.02522 1.17863 D83 -0.53938 0.00043 0.00378 0.02482 0.02830 -0.51109 D84 -1.48398 -0.00030 0.00363 0.00692 0.01011 -1.47386 D85 3.10641 0.00012 0.00446 0.00909 0.01319 3.11960 D86 -1.84150 0.00017 0.00389 0.01760 0.02119 -1.82031 D87 0.98284 0.00068 0.00530 0.02616 0.03102 1.01387 D88 0.25019 -0.00014 0.00113 -0.00085 0.00027 0.25046 D89 3.07454 0.00037 0.00255 0.00771 0.01010 3.08464 D90 1.85028 -0.00030 -0.00442 -0.02044 -0.02449 1.82579 D91 -0.98214 -0.00070 -0.00548 -0.02710 -0.03211 -1.01425 D92 -0.24852 0.00015 -0.00145 -0.00044 -0.00187 -0.25039 D93 -3.08095 -0.00024 -0.00250 -0.00710 -0.00949 -3.09043 D94 -1.83807 0.00033 0.00483 0.02144 0.02588 -1.81219 D95 0.99129 0.00064 0.00518 0.02536 0.03008 1.02138 D96 0.24295 -0.00011 0.00166 0.00146 0.00308 0.24602 D97 3.07231 0.00020 0.00200 0.00538 0.00728 3.07959 D98 1.84542 -0.00037 -0.00509 -0.02230 -0.02707 1.81835 D99 -0.98165 -0.00076 -0.00541 -0.02597 -0.03099 -1.01264 D100 -0.24227 0.00006 -0.00174 -0.00231 -0.00402 -0.24629 D101 -3.06934 -0.00034 -0.00206 -0.00598 -0.00793 -3.07728 D102 -1.84464 0.00034 0.00435 0.01787 0.02188 -1.82277 D103 0.97942 0.00069 0.00492 0.02265 0.02727 1.00668 D104 0.24129 -0.00019 0.00193 0.00351 0.00546 0.24675 D105 3.06535 0.00016 0.00250 0.00828 0.01085 3.07620 D106 1.83876 -0.00029 -0.00422 -0.01856 -0.02246 1.81630 D107 -0.99340 -0.00055 -0.00453 -0.02090 -0.02515 -1.01856 D108 -0.24248 0.00016 -0.00204 -0.00458 -0.00662 -0.24910 D109 -3.07464 -0.00010 -0.00234 -0.00692 -0.00932 -3.08396 D110 -0.42161 -0.00044 -0.00024 -0.00289 -0.00336 -0.42498 D111 2.41360 -0.00069 -0.00126 -0.00650 -0.00809 2.40551 D112 -2.43021 0.00048 0.00201 0.00601 0.00779 -2.42241 D113 0.40500 0.00024 0.00099 0.00240 0.00307 0.40807 D114 -0.64771 -0.00039 -0.00202 -0.01060 -0.01275 -0.66046 D115 -2.42993 0.00058 0.00159 0.00965 0.01128 -2.41866 D116 3.00642 0.00064 0.00656 0.02602 0.03249 3.03891 D117 0.98672 -0.00031 -0.00079 -0.00561 -0.00644 0.98029 D118 -0.79550 0.00066 0.00283 0.01464 0.01759 -0.77791 D119 -1.64233 0.00072 0.00779 0.03101 0.03880 -1.60353 D120 0.41828 0.00043 0.00065 0.00455 0.00543 0.42371 D121 -2.40802 0.00055 0.00128 0.00584 0.00743 -2.40058 D122 2.42237 -0.00044 -0.00157 -0.00434 -0.00566 2.41671 D123 -0.40393 -0.00032 -0.00093 -0.00305 -0.00366 -0.40758 D124 0.65460 0.00046 0.00214 0.01171 0.01395 0.66855 D125 2.42219 -0.00046 -0.00138 -0.00764 -0.00908 2.41311 D126 -3.00765 -0.00059 -0.00654 -0.02524 -0.03169 -3.03934 D127 -0.98075 0.00037 0.00070 0.00563 0.00639 -0.97436 D128 0.78684 -0.00055 -0.00281 -0.01372 -0.01664 0.77020 D129 1.64019 -0.00068 -0.00798 -0.03131 -0.03926 1.60093 D130 -1.41839 -0.00162 -0.00518 -0.02830 -0.03329 -1.45168 D131 -3.13585 0.00003 -0.00113 -0.00780 -0.00886 3.13847 D132 1.43908 -0.00155 -0.00478 -0.02547 -0.03036 1.40871 D133 -0.27838 0.00009 -0.00073 -0.00497 -0.00594 -0.28432 D134 1.42898 0.00156 0.00472 0.02628 0.03080 1.45979 D135 -3.12539 -0.00015 0.00050 0.00539 0.00583 -3.11957 D136 -1.43636 0.00162 0.00459 0.02508 0.02980 -1.40656 D137 0.29245 -0.00009 0.00037 0.00418 0.00482 0.29727 D138 -0.42143 -0.00036 -0.00022 -0.00200 -0.00244 -0.42386 D139 2.40990 -0.00058 -0.00178 -0.00770 -0.00990 2.40000 D140 -2.42429 0.00052 0.00238 0.00767 0.00983 -2.41446 D141 0.40704 0.00029 0.00082 0.00197 0.00237 0.40941 D142 -0.65523 -0.00048 -0.00253 -0.01299 -0.01565 -0.67088 D143 3.00202 0.00060 0.00566 0.02321 0.02862 3.03064 D144 -2.44447 0.00050 0.00147 0.00930 0.01083 -2.43363 D145 0.98320 -0.00044 -0.00079 -0.00639 -0.00729 0.97590 D146 -1.64274 0.00064 0.00741 0.02981 0.03697 -1.60577 D147 -0.80604 0.00054 0.00322 0.01590 0.01919 -0.78685 D148 0.42256 0.00039 0.00040 0.00321 0.00384 0.42639 D149 -2.40793 0.00065 0.00198 0.00870 0.01113 -2.39680 D150 2.42942 -0.00051 -0.00201 -0.00593 -0.00768 2.42173 D151 -0.40107 -0.00024 -0.00043 -0.00044 -0.00039 -0.40146 D152 0.64338 0.00047 0.00218 0.01153 0.01380 0.65718 D153 2.43206 -0.00048 -0.00172 -0.01013 -0.01189 2.42017 D154 -3.01455 -0.00050 -0.00593 -0.02315 -0.02884 -3.04338 D155 -0.98849 0.00033 0.00035 0.00442 0.00485 -0.98364 D156 0.80019 -0.00063 -0.00355 -0.01724 -0.02084 0.77935 D157 1.63677 -0.00065 -0.00776 -0.03026 -0.03779 1.59898 D158 -0.42315 -0.00040 -0.00001 -0.00048 -0.00071 -0.42386 D159 2.41271 -0.00072 -0.00167 -0.00777 -0.00987 2.40284 D160 -2.42922 0.00052 0.00226 0.00820 0.01023 -2.41900 D161 0.40664 0.00020 0.00059 0.00092 0.00107 0.40770 D162 -0.65569 -0.00048 -0.00208 -0.01091 -0.01310 -0.66879 D163 -2.44644 0.00049 0.00193 0.01120 0.01314 -2.43330 D164 3.00374 0.00051 0.00610 0.02389 0.02975 3.03349 D165 0.98284 -0.00033 -0.00037 -0.00456 -0.00499 0.97785 D166 -0.80790 0.00063 0.00364 0.01756 0.02125 -0.78665 D167 -1.64091 0.00066 0.00781 0.03024 0.03785 -1.60305 D168 0.42385 0.00047 0.00013 0.00203 0.00236 0.42621 D169 -2.40336 0.00075 0.00157 0.00728 0.00918 -2.39418 D170 2.42482 -0.00050 -0.00248 -0.00814 -0.01042 2.41439 D171 -0.40240 -0.00022 -0.00103 -0.00289 -0.00360 -0.40600 D172 0.65351 0.00050 0.00248 0.01270 0.01532 0.66884 D173 -3.00113 -0.00062 -0.00615 -0.02522 -0.03125 -3.03238 D174 2.43215 -0.00046 -0.00123 -0.00796 -0.00926 2.42288 D175 -0.98586 0.00038 0.00097 0.00700 0.00803 -0.97783 D176 1.64268 -0.00075 -0.00766 -0.03092 -0.03854 1.60414 D177 0.79277 -0.00059 -0.00274 -0.01367 -0.01655 0.77622 D178 -1.42883 -0.00171 -0.00488 -0.02759 -0.03235 -1.46118 D179 3.11065 0.00018 0.00013 -0.00231 -0.00214 3.10850 D180 1.43439 -0.00179 -0.00538 -0.02856 -0.03414 1.40025 D181 -0.30932 0.00010 -0.00037 -0.00328 -0.00393 -0.31325 D182 1.42588 0.00165 0.00471 0.02656 0.03117 1.45704 D183 -3.11264 -0.00014 -0.00031 0.00104 0.00070 -3.11194 D184 -1.43490 0.00163 0.00518 0.02751 0.03288 -1.40202 D185 0.30977 -0.00015 0.00016 0.00199 0.00242 0.31219 D186 -1.42244 -0.00158 -0.00418 -0.02342 -0.02747 -1.44991 D187 3.13078 0.00014 -0.00004 -0.00293 -0.00297 3.12781 D188 1.43422 -0.00166 -0.00461 -0.02468 -0.02943 1.40479 D189 -0.29574 0.00006 -0.00047 -0.00419 -0.00494 -0.30068 D190 1.43104 0.00160 0.00450 0.02399 0.02835 1.45939 D191 -3.10602 -0.00015 -0.00034 0.00008 -0.00031 -3.10633 D192 -1.43453 0.00173 0.00511 0.02690 0.03217 -1.40236 D193 0.31159 -0.00002 0.00026 0.00299 0.00351 0.31510 D194 1.03244 0.00040 0.00137 0.00455 0.00589 1.03833 D195 -1.05321 -0.00033 -0.00022 0.00101 0.00091 -1.05230 D196 -1.01681 -0.00041 -0.00144 -0.00485 -0.00627 -1.02308 D197 1.06620 0.00036 0.00015 -0.00100 -0.00100 1.06520 D198 -0.73024 0.00029 0.00066 0.00255 0.00323 -0.72701 D199 -0.69206 0.00004 -0.00246 -0.01141 -0.01387 -0.70593 D200 0.75031 -0.00029 -0.00122 -0.00577 -0.00698 0.74333 D201 0.78849 -0.00054 -0.00434 -0.01973 -0.02408 0.76441 D202 0.71314 -0.00025 -0.00040 -0.00151 -0.00197 0.71117 D203 0.65467 0.00003 0.00287 0.01399 0.01682 0.67149 D204 -0.76465 0.00026 0.00149 0.00691 0.00840 -0.75626 D205 -0.82312 0.00054 0.00475 0.02240 0.02719 -0.79593 D206 1.06017 0.00035 0.00047 -0.00068 -0.00032 1.05985 D207 -1.03313 -0.00038 -0.00152 -0.00521 -0.00670 -1.03983 D208 -0.75462 0.00030 0.00124 0.00611 0.00731 -0.74731 D209 -0.79871 0.00050 0.00406 0.01952 0.02358 -0.77514 D210 0.73073 -0.00022 -0.00052 -0.00202 -0.00258 0.72816 D211 0.68664 -0.00001 0.00230 0.01139 0.01369 0.70033 Item Value Threshold Converged? Maximum Force 0.009430 0.000450 NO RMS Force 0.001530 0.000300 NO Maximum Displacement 0.436022 0.001800 NO RMS Displacement 0.082057 0.001200 NO Predicted change in Energy=-8.622545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.109959 0.385950 -4.052635 2 6 0 -5.235502 -0.373281 -9.251403 3 34 0 -4.601470 -0.198462 0.558770 4 6 0 -4.573796 -0.159515 -7.885417 5 48 0 -1.895072 -0.239361 0.477287 6 6 0 -3.205192 0.584848 -7.856429 7 48 0 -5.872995 2.103503 1.198140 8 6 0 -2.070566 -0.155962 -8.549949 9 48 0 -5.957657 -2.536090 0.621076 10 8 0 -1.284526 0.286761 -9.408511 11 1 0 -3.268931 1.586966 -8.285934 12 34 0 -2.349628 0.316760 -3.975432 13 8 0 -6.447304 -0.442489 -9.470620 14 34 0 -6.374741 2.707884 -3.253006 15 8 0 -4.288167 -0.477689 -10.254676 16 34 0 -6.465714 -2.016691 -3.829832 17 8 0 -2.045762 -1.479638 -8.111234 18 34 0 -0.541351 2.080780 0.126002 19 1 0 -4.692317 -0.560211 -11.147260 20 34 0 -0.617109 -2.449143 -0.438219 21 1 0 -1.300202 -1.969002 -8.524980 22 48 0 -1.567485 -2.042127 -2.954672 23 16 0 -5.820696 0.736254 -6.751321 24 48 0 -1.495094 2.327931 -2.409192 25 34 0 -8.576786 2.223346 1.000031 26 1 0 -4.434389 -1.149982 -7.435054 27 34 0 -4.599001 4.471282 0.867399 28 34 0 -4.762592 -4.794855 -0.291202 29 1 0 -2.902887 0.660520 -6.805459 30 34 0 -8.664197 -2.511661 0.414023 31 48 0 -4.634129 4.184438 -1.839773 32 48 0 -8.463204 2.023354 -1.715048 33 48 0 -8.542475 -1.650801 -2.164086 34 48 0 -4.776813 -3.858240 -2.842784 35 48 0 -1.842505 4.316628 1.124079 36 48 0 -2.001378 -4.806499 -0.002539 37 34 0 -2.323346 4.853016 -3.241832 38 34 0 -2.487136 -4.261676 -4.371816 39 48 0 -1.143000 6.312598 -1.383015 40 34 0 -0.483249 6.636456 1.049275 41 48 0 -1.403373 -6.175588 -2.912793 42 34 0 -0.750748 -7.102573 -0.637959 43 48 0 -9.831542 -0.206742 1.410415 44 34 0 -10.315764 0.347058 -2.949060 45 34 0 -12.525215 -0.168844 1.502581 46 48 0 -12.054033 0.158788 -0.976937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.255414 0.000000 3 Se 4.676019 9.832194 0.000000 4 C 3.908353 1.532798 8.444322 0.000000 5 Cd 5.589876 10.287070 2.707934 8.781615 0.000000 6 C 4.258703 2.643128 8.566139 1.558202 8.476235 7 Cd 5.576993 10.757964 2.706402 9.450935 4.672527 8 C 5.455036 3.249014 9.453891 2.589938 9.029327 9 Cd 5.576780 10.132377 2.703263 8.940000 4.669072 10 O 6.582491 4.008809 10.515905 3.652160 9.918598 11 H 4.769974 2.939745 9.120976 2.216593 9.056324 12 Se 2.762277 6.053122 5.088736 4.523465 4.510278 13 O 5.641752 1.233414 10.200751 2.470420 10.941889 14 Se 2.762328 6.839021 5.110868 5.737997 6.532134 15 O 6.315578 1.383800 10.821586 2.407531 10.998124 16 Se 2.767742 5.797210 5.103057 4.845227 6.526941 17 O 5.416821 3.563489 9.129186 2.860888 8.678922 18 Se 6.419162 10.770013 4.676196 9.244586 2.709062 19 H 7.169614 1.980977 11.711971 3.288499 11.960670 20 Se 6.425531 10.164200 4.683447 8.738336 2.711913 21 H 6.329449 4.308202 9.825869 3.794694 9.186204 22 Cd 4.432856 7.475843 4.994842 6.074075 3.890453 23 S 2.812609 2.797129 7.469781 1.908752 8.283425 24 Cd 4.420345 8.252457 4.984078 6.756836 3.883649 25 Se 6.397214 11.090471 4.675789 10.032604 7.140273 26 H 3.775744 2.131706 8.051989 1.096944 8.359576 27 Se 6.415430 11.236773 4.679932 9.902358 5.445510 28 Se 6.411691 10.002957 4.677097 8.899108 5.437442 29 H 3.539011 3.534470 7.606241 2.151907 7.407015 30 Se 6.401545 10.476119 4.677349 9.546971 7.140617 31 Cd 4.421729 8.721623 4.996387 7.444688 5.695717 32 Cd 4.403369 8.541579 5.001970 7.613532 7.284681 33 Cd 4.415556 7.924530 5.005472 7.120953 7.290883 34 Cd 4.425819 7.309290 4.999529 6.256990 5.694172 35 Cd 7.274947 11.881006 5.321419 10.424338 4.601971 36 Cd 7.282038 10.754276 5.320672 9.505344 4.593504 37 Se 5.327035 8.479964 6.719514 7.193947 6.320409 38 Se 5.346167 6.817880 6.729844 5.790273 6.327982 39 Cd 7.615037 11.106803 7.624005 9.794888 6.852336 40 Se 9.300794 13.335078 7.994777 11.947658 7.042534 41 Cd 7.621798 9.409036 7.616141 8.424471 6.853700 42 Se 9.313469 11.814728 7.995434 10.739991 7.046767 43 Cd 7.244966 11.611445 5.298963 10.679822 7.991204 44 Se 5.321635 8.126960 6.727230 7.589099 9.109984 45 Se 9.281931 12.993455 7.979812 12.302831 10.679707 46 Cd 7.598136 10.735094 7.617527 10.187362 10.270238 6 7 8 9 10 6 C 0.000000 7 Cd 9.560790 0.000000 8 C 1.522218 10.704620 0.000000 9 Cd 9.443749 4.676109 10.241200 0.000000 10 O 2.487322 11.698532 1.245387 11.419249 0.000000 11 H 1.092144 9.848635 2.131569 10.176623 2.624610 12 Se 3.983214 6.509410 4.607336 6.502654 5.536577 13 O 3.764615 10.983367 4.481693 10.318200 5.214397 14 Se 5.978698 4.519925 7.401699 6.533126 8.346398 15 O 2.837852 11.846570 2.815556 11.194024 3.212824 16 Se 5.797628 6.527467 6.712611 4.509820 7.954386 17 O 2.381450 10.684150 1.394705 9.626643 2.320036 18 Se 8.547109 5.438422 9.089204 7.134211 9.730249 19 H 3.788439 12.684569 3.712549 11.999955 3.918373 20 Se 8.422180 7.143429 8.554027 5.445284 9.401955 21 H 3.255471 11.490639 1.970075 10.279290 2.422672 22 Cd 5.797440 7.278016 5.926030 5.683624 6.867010 23 S 2.843422 8.066352 4.253774 8.067170 5.276319 24 Cd 5.969520 5.677079 6.649045 7.263311 7.293914 25 Se 10.486925 2.713687 11.798057 5.445703 12.855550 26 H 2.167514 9.337387 2.796198 8.315219 3.985021 27 Se 9.651541 2.709027 10.793091 7.142120 11.579736 28 Se 9.412723 7.144122 9.847499 2.713383 11.002049 29 H 1.096199 8.658021 2.098249 8.643110 3.087826 30 Se 10.382171 5.450265 11.374448 2.714558 12.600511 31 Cd 7.155352 3.885099 8.392699 7.278255 9.148635 32 Cd 8.211733 3.899009 9.608909 5.702962 10.664828 33 Cd 8.117111 5.703112 9.214087 3.901556 10.436170 34 Cd 6.880963 7.285127 7.321364 3.891118 8.513863 35 Cd 9.820011 4.598723 10.660342 8.009197 11.290997 36 Cd 9.602051 8.011191 9.730904 4.603889 10.720423 37 Se 6.347395 6.314522 7.302731 9.095558 7.743240 38 Se 6.012231 9.110651 5.872581 6.320691 6.892230 39 Cd 8.886217 6.837521 9.698845 10.271153 10.036899 40 Se 11.105967 7.044089 11.865986 10.690562 12.260749 41 Cd 8.566772 10.267455 8.273969 6.817307 9.163538 42 Se 10.827144 10.693947 10.611169 7.039164 11.480843 43 Cd 11.419699 4.588288 12.627121 4.588671 13.796527 44 Se 8.642862 6.326339 9.980295 6.328626 11.103666 45 Se 13.229586 7.036212 14.503559 7.036599 15.672032 46 Cd 11.216547 6.835065 12.534720 6.854328 13.678088 11 12 13 14 15 11 H 0.000000 12 Se 4.586825 0.000000 13 O 3.952749 6.896702 0.000000 14 Se 6.019375 4.737183 6.970570 0.000000 15 O 3.029453 6.619515 2.297358 7.970260 0.000000 16 Se 6.562211 4.733746 5.856359 4.760527 6.956209 17 O 3.306165 4.519318 4.721989 7.738074 3.259851 18 Se 8.856874 4.816991 11.547395 6.770479 11.328851 19 H 3.850141 7.595550 2.430012 8.708057 0.983288 20 Se 9.214606 4.812870 10.936275 8.226072 10.664245 21 H 4.071603 5.198498 5.451343 8.684349 3.760824 22 Cd 6.669903 2.686643 8.296329 6.764712 7.946046 23 S 3.096813 4.464285 3.029301 4.053702 4.011957 24 Cd 6.183173 2.688522 9.058884 4.966622 8.787740 25 Se 10.714824 8.195597 11.012535 4.813741 12.343268 26 H 3.094055 4.297271 2.948882 6.011458 2.902348 27 Se 9.688749 6.765556 11.594654 4.820846 12.177416 28 Se 10.338008 6.747188 10.297721 8.225715 10.868938 29 H 1.784404 2.904017 4.569749 5.372652 3.887366 30 Se 11.027098 8.193965 10.339355 6.777342 11.709304 31 Cd 7.082628 4.973823 9.106365 2.684617 9.626303 32 Cd 8.387339 6.737775 8.384101 2.682457 9.829110 33 Cd 8.704621 6.745637 7.696441 4.988281 9.215908 34 Cd 7.845499 4.960317 7.641080 6.770203 8.161068 35 Cd 9.901216 6.500857 12.494039 6.502929 12.587406 36 Cd 10.540290 6.492529 11.333817 9.282122 11.361087 37 Se 6.083106 4.595268 9.156812 4.584268 9.025349 38 Se 7.080829 4.597619 7.501128 8.058534 7.222901 39 Cd 8.631423 6.642790 11.797296 6.622834 11.606310 40 Se 10.972853 8.286714 14.012481 8.285709 13.887684 41 Cd 9.623316 6.646441 10.065524 10.185594 9.730948 42 Se 11.846555 8.291058 12.442804 11.606586 12.201789 43 Cd 11.845017 9.233658 11.397612 6.495537 12.918078 44 Se 8.926223 8.032041 7.623590 4.604080 9.507058 45 Se 13.585900 11.566634 12.546993 8.289723 14.358880 46 Cd 11.516907 10.158317 10.195077 6.628178 12.115701 16 17 18 19 20 16 Se 0.000000 17 O 6.176958 0.000000 18 Se 8.218028 9.099004 0.000000 19 H 7.668835 4.131229 12.300073 0.000000 20 Se 6.774676 7.864868 4.565554 11.612879 0.000000 21 H 6.980630 0.983118 9.582070 4.513036 8.129751 22 Cd 4.975863 5.209153 5.248034 8.892647 2.720553 23 S 4.065692 4.583631 8.773643 4.719994 8.779483 24 Cd 6.752853 6.878525 2.719911 9.742558 5.241758 25 Se 6.764771 11.805996 8.084088 13.053505 9.341155 26 H 4.227895 2.504283 9.097425 3.767603 8.075589 27 Se 8.224499 11.070154 4.767462 13.025999 8.090264 28 Se 4.810480 8.917664 8.078818 11.652946 4.765397 29 H 5.358689 2.649526 7.459165 4.852163 7.445571 30 Se 4.805063 10.841991 9.335637 12.379307 8.092332 31 Cd 6.765282 8.838135 5.004046 10.447220 7.880684 32 Cd 4.978378 9.714202 8.133175 10.481462 9.121114 33 Cd 2.687289 8.809378 9.120701 9.834151 8.150299 34 Cd 2.686625 6.393196 7.875582 8.935796 5.007058 35 Cd 9.275033 10.905458 2.772756 13.508914 7.051101 36 Cd 6.508571 8.764754 7.041507 12.226076 2.768239 37 Se 8.043497 7.993162 4.712017 9.869694 8.005811 38 Se 4.600303 4.681644 8.015185 8.029340 4.717570 39 Cd 10.183087 10.334546 4.532924 12.456871 8.828210 40 Se 11.596230 12.338045 4.648655 14.773752 9.207533 41 Cd 6.615489 7.034800 8.839964 10.495526 4.541819 42 Se 8.289456 9.441626 9.217454 12.991685 4.659632 43 Cd 6.485746 12.365291 9.653503 13.573201 9.661862 44 Se 4.602821 9.918559 10.392351 9.982825 10.401296 45 Se 8.280503 14.281546 12.270648 14.883748 12.278821 46 Cd 6.640860 12.399521 11.724009 12.575663 11.742859 21 22 23 24 25 21 H 0.000000 22 Cd 5.577196 0.000000 23 S 5.558700 6.342220 0.000000 24 Cd 7.476930 4.404566 6.332326 0.000000 25 Se 12.698437 9.108472 8.360080 7.860286 0.000000 26 H 3.417873 5.393412 2.438694 6.781934 9.984462 27 Se 11.856479 8.137740 8.572506 4.996422 4.570949 28 Se 9.368494 4.988015 8.570057 8.117666 8.091385 29 H 3.527001 4.890415 2.919294 4.908086 9.775543 30 Se 11.594338 7.869682 8.365202 9.098804 4.771933 31 Cd 9.678423 7.029752 6.117288 3.691124 5.239744 32 Cd 10.659394 8.100356 5.831254 7.009220 2.724803 33 Cd 9.644311 7.030551 5.843700 8.096663 5.002183 34 Cd 6.924117 3.689251 6.121742 7.016153 8.135891 35 Cd 11.528554 7.559472 9.521922 4.069350 7.053209 36 Cd 9.009719 4.067567 9.531808 7.546416 9.677803 37 Se 8.688982 6.942391 6.441716 2.784843 8.000880 38 Se 4.890187 2.789346 6.461731 6.946867 10.392118 39 Cd 10.936968 8.511858 9.044067 4.129719 8.812608 40 Se 12.899135 9.618990 11.142263 5.616780 9.218640 41 Cd 7.014460 4.136929 9.056523 8.518912 11.717942 42 Se 9.426587 5.625151 11.159067 9.624226 12.284244 43 Cd 13.213681 9.524561 9.142759 9.513691 2.765530 44 Se 10.850594 9.068663 5.900364 9.056464 4.705297 45 Se 15.158940 11.976984 10.672238 11.966596 4.643837 46 Cd 13.309595 10.896016 8.516541 10.874177 4.501339 26 27 28 29 30 26 H 0.000000 27 Se 10.027783 0.000000 28 Se 8.026670 9.339722 0.000000 29 H 2.453529 8.733353 8.697997 0.000000 30 Se 9.019615 8.092766 4.575242 9.766081 0.000000 31 Cd 7.733247 2.722552 9.112753 6.330342 8.133805 32 Cd 7.682441 5.252946 7.887321 7.660726 5.013951 33 Cd 6.701515 7.888015 5.261205 7.660907 2.720761 34 Cd 5.342365 9.120198 2.718091 6.295521 5.247077 35 Cd 10.481433 2.772738 9.672076 8.795971 9.678078 36 Cd 8.633188 9.673761 2.776287 8.773866 7.059247 37 Se 7.620735 4.712760 10.379670 5.532841 10.383166 38 Se 4.780989 10.400668 4.702488 5.506675 8.007677 39 Cd 10.156304 4.516498 11.733244 8.027832 11.733086 40 Se 12.174727 4.654082 12.279436 10.161856 12.289000 41 Cd 7.409091 11.741283 4.479232 8.008356 8.787015 42 Se 9.757205 12.289396 4.641196 10.145707 9.209007 43 Cd 10.404868 7.039762 7.045604 10.782345 2.769141 44 Se 7.546910 8.015981 8.021297 8.361867 4.712778 45 Se 12.095678 9.206470 9.212814 12.739724 4.645558 46 Cd 10.073685 8.807762 8.841602 10.861255 4.533989 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.398597 0.000000 33 Cd 7.030673 3.702342 0.000000 34 Cd 8.106236 7.032384 4.417423 0.000000 35 Cd 4.073703 7.559987 9.555722 9.548541 0.000000 36 Cd 9.546924 9.556923 7.577378 4.082797 9.193800 37 Se 2.784328 6.930795 9.063042 9.058959 4.424940 38 Se 9.075112 9.070470 6.953983 2.782683 10.208218 39 Cd 4.114082 8.490774 10.898533 10.898692 3.280049 40 Se 5.620391 9.622987 11.998143 11.988390 2.689754 41 Cd 10.905012 10.885700 8.485343 4.093300 11.250590 42 Se 11.996733 11.996860 9.631297 5.621045 11.605811 43 Cd 7.540509 4.076051 4.064979 7.548074 9.185182 44 Se 6.945285 2.786527 2.784274 6.955272 10.205100 45 Se 9.612057 5.626615 5.612741 9.619334 11.592369 46 Cd 8.485595 4.112841 4.124921 8.519145 11.223957 36 37 38 39 40 36 Cd 0.000000 37 Se 10.193278 0.000000 38 Se 4.429828 9.185930 0.000000 39 Cd 11.237297 2.641741 11.070451 0.000000 40 Se 11.591042 4.998021 12.335845 2.540903 0.000000 41 Cd 3.271329 11.071799 2.639385 12.584228 13.442213 42 Se 2.690686 12.336504 5.002742 13.441569 13.844827 43 Cd 9.190521 10.179271 10.189062 11.215873 11.590961 44 Se 10.216172 9.179767 9.195221 11.053496 12.337811 45 Se 11.598465 12.320985 12.329755 13.412329 13.839312 46 Cd 11.254306 11.038650 11.072093 12.533352 13.414499 41 42 43 44 45 41 Cd 0.000000 42 Se 2.541670 0.000000 43 Cd 11.196039 11.584867 0.000000 44 Se 11.044318 12.342112 4.421107 0.000000 45 Se 13.389245 13.831001 2.695516 4.996492 0.000000 46 Cd 12.542266 13.438993 3.282153 2.635582 2.545067 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.166440 -0.028851 2.569664 2 6 0 -1.750002 -1.117381 7.461168 3 34 0 0.325199 0.036828 -2.079974 4 6 0 -1.862446 -0.511762 6.057583 5 48 0 -2.017760 1.317842 -2.529919 6 6 0 -2.679378 0.806313 5.904959 7 48 0 2.624867 1.462601 -2.022398 8 6 0 -4.162838 0.667491 6.216762 9 48 0 0.426778 -2.654322 -2.314543 10 8 0 -4.851225 1.375964 6.975168 11 1 0 -2.277987 1.616350 6.517743 12 34 0 -2.527228 1.265111 1.951182 13 8 0 -0.807013 -1.785119 7.892685 14 34 0 2.178027 1.428894 2.475260 15 8 0 -2.863173 -0.816126 8.226019 16 34 0 -0.053479 -2.765000 2.168267 17 8 0 -4.675716 -0.440562 5.542688 18 34 0 -2.199905 3.972184 -2.019713 19 1 0 -2.787594 -1.148355 9.148389 20 34 0 -4.352114 -0.044107 -2.305513 21 1 0 -5.640830 -0.531063 5.706661 22 48 0 -4.007480 -0.332103 0.377712 23 16 0 -0.098757 -0.261941 5.371780 24 48 0 -1.930330 3.542193 0.652431 25 34 0 4.929454 0.231782 -1.288872 26 1 0 -2.317516 -1.273223 5.412312 27 34 0 2.537658 4.120867 -1.507767 28 34 0 -1.858587 -4.099145 -2.086420 29 1 0 -2.630491 1.094002 4.848314 30 34 0 2.687774 -3.970092 -1.589647 31 48 0 1.736912 3.663180 1.053798 32 48 0 4.039813 -0.078273 1.267876 33 48 0 2.311576 -3.343931 1.031219 34 48 0 -2.077609 -3.471653 0.549164 35 48 0 0.187439 5.351298 -2.314353 36 48 0 -4.139180 -2.739782 -2.898084 37 34 0 -0.286250 5.274691 2.084493 38 34 0 -4.605699 -2.811694 1.506523 39 48 0 -0.143191 7.251923 0.338387 40 34 0 0.071881 8.027587 -2.071650 41 48 0 -6.025969 -3.843633 -0.464336 42 34 0 -6.417351 -4.170362 -2.954347 43 48 0 4.992383 -2.465650 -1.895545 44 34 0 4.531195 -2.528313 2.500995 45 34 0 7.325902 -3.742302 -1.458901 46 48 0 6.434010 -3.402161 0.900378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0091955 0.0090525 0.0065832 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5240.6267587012 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 19929 LenP2D= 49088. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7527 S= 0.5013 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) = -1384.37229080 A.U. after 25 cycles Convg = 0.4655D-08 -V/T = 2.1932 = 0.0000 = 0.0000 = 0.5000 = 0.7525 S= 0.5013 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7525, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 19929 LenP2D= 49088. 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 0.000637926 0.000006988 0.005933985 2 6 0.004418551 0.007091859 -0.003056693 3 34 0.000912103 -0.000609273 0.003804859 4 6 -0.000379108 -0.002894773 0.001850376 5 48 -0.001001011 0.000403984 -0.002360975 6 6 0.001120303 0.000636482 -0.002006005 7 48 -0.000560993 0.000052320 -0.002636302 8 6 -0.002907410 -0.002966991 -0.016555804 9 48 -0.000558116 0.000607712 -0.002561934 10 8 -0.007637617 -0.004015371 0.016471206 11 1 -0.001332145 0.000077349 -0.000457418 12 34 0.000222214 0.000250682 -0.002026948 13 8 -0.001549667 -0.002441238 0.001137321 14 34 0.000036098 0.000351985 -0.001945382 15 8 0.002222293 0.001165224 0.003088632 16 34 0.000023768 0.000426222 -0.002826057 17 8 0.004704776 0.004407964 -0.000692461 18 34 -0.001843753 -0.000558027 -0.000941322 19 1 -0.001356450 -0.001730472 -0.000038264 20 34 -0.001845202 0.000741767 -0.000855175 21 1 -0.000088227 -0.001983212 -0.000588403 22 48 0.000398394 -0.003021978 0.001882660 23 16 0.001001830 0.000035142 -0.002644697 24 48 0.000635373 0.002697954 0.002688014 25 34 0.001776559 -0.000996748 -0.001212817 26 1 0.000949869 -0.000640764 -0.000480924 27 34 0.000550443 -0.001664233 -0.001167412 28 34 0.000324997 0.002031423 -0.000640426 29 1 0.000215215 0.002763508 0.001845610 30 34 0.001953496 0.001040035 -0.001008988 31 48 0.001872211 0.000990030 0.002159700 32 48 -0.002151694 -0.001325313 0.002441374 33 48 -0.002833943 0.001170390 0.002667674 34 48 0.002143865 -0.001877251 0.001759722 35 48 -0.000547628 -0.000800961 0.000784921 36 48 -0.000457960 0.000576368 0.001066381 37 34 -0.001638575 -0.002735895 -0.000925549 38 34 -0.001677460 0.002998440 -0.000408704 39 48 -0.000132898 -0.000284755 -0.001322903 40 34 -0.000409141 -0.000773259 0.000748100 41 48 0.000208158 0.000216760 -0.000966857 42 34 -0.000508308 0.000740467 0.000734938 43 48 0.000097749 -0.000065029 0.000828591 44 34 0.003798697 0.000108225 -0.001471469 45 34 0.001439301 0.000053078 0.000158069 46 48 -0.000246886 -0.000256814 -0.000252245 ------------------------------------------------------------------- Cartesian Forces: Max 0.016555804 RMS 0.002797879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017602973 RMS 0.001419225 Search for a local minimum. Step number 8 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.63D-03 DEPred=-8.62D-03 R= 7.69D-01 SS= 1.41D+00 RLast= 7.36D-01 DXNew= 4.1428D+00 2.2072D+00 Trust test= 7.69D-01 RLast= 7.36D-01 DXMaxT set to 2.46D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00235 0.00241 0.00279 0.00400 Eigenvalues --- 0.00489 0.00622 0.00961 0.00969 0.01123 Eigenvalues --- 0.01170 0.01201 0.01291 0.01321 0.01390 Eigenvalues --- 0.01551 0.01718 0.01820 0.01824 0.02096 Eigenvalues --- 0.02099 0.02759 0.02911 0.03015 0.03027 Eigenvalues --- 0.03566 0.03937 0.03950 0.04158 0.04183 Eigenvalues --- 0.04205 0.04232 0.04671 0.04715 0.05077 Eigenvalues --- 0.05098 0.05162 0.05467 0.06165 0.06682 Eigenvalues --- 0.06700 0.07329 0.07480 0.07508 0.07632 Eigenvalues --- 0.07702 0.07889 0.07989 0.08136 0.08172 Eigenvalues --- 0.08310 0.08501 0.08528 0.08552 0.08631 Eigenvalues --- 0.08676 0.08729 0.08846 0.08931 0.08937 Eigenvalues --- 0.09008 0.09080 0.09214 0.09275 0.09331 Eigenvalues --- 0.09351 0.09434 0.09471 0.09543 0.09598 Eigenvalues --- 0.09606 0.09654 0.09690 0.09755 0.10026 Eigenvalues --- 0.10172 0.10331 0.10358 0.10454 0.10497 Eigenvalues --- 0.10569 0.10844 0.10865 0.11155 0.11172 Eigenvalues --- 0.11328 0.11684 0.11805 0.12222 0.12235 Eigenvalues --- 0.12436 0.12529 0.12679 0.12933 0.12979 Eigenvalues --- 0.13287 0.13384 0.13971 0.14104 0.14939 Eigenvalues --- 0.14964 0.15014 0.15284 0.15291 0.15304 Eigenvalues --- 0.15987 0.16035 0.17569 0.17623 0.19385 Eigenvalues --- 0.19480 0.19494 0.19889 0.22249 0.24061 Eigenvalues --- 0.24815 0.25231 0.26049 0.26920 0.27620 Eigenvalues --- 0.28653 0.28905 0.30168 0.37214 0.37245 Eigenvalues --- 0.37344 0.40876 0.40984 0.43671 0.55298 Eigenvalues --- 0.55509 0.68770 RFO step: Lambda=-9.55217695D-03 EMin= 2.29958248D-03 Quartic linear search produced a step of 0.16978. Iteration 1 RMS(Cart)= 0.09696237 RMS(Int)= 0.00415717 Iteration 2 RMS(Cart)= 0.00885577 RMS(Int)= 0.00058701 Iteration 3 RMS(Cart)= 0.00004806 RMS(Int)= 0.00058641 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00058641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.21995 -0.00037 -0.00584 -0.01629 -0.02248 5.19747 R2 5.22004 -0.00076 -0.00514 -0.02111 -0.02661 5.19344 R3 5.23027 -0.00098 -0.00661 -0.02963 -0.03651 5.19376 R4 5.31506 0.00214 0.01371 0.06475 0.07846 5.39352 R5 2.89657 -0.00319 -0.00066 -0.02306 -0.02371 2.87285 R6 2.33081 0.00146 0.00174 0.01885 0.02059 2.35141 R7 2.61500 -0.00158 0.00036 0.00152 0.00188 2.61688 R8 5.11725 -0.00187 -0.00137 -0.02855 -0.02924 5.08801 R9 5.11436 -0.00145 -0.00108 -0.02389 -0.02430 5.09006 R10 5.10843 -0.00146 -0.00127 -0.02463 -0.02522 5.08321 R11 2.94458 -0.00576 0.00136 -0.02557 -0.02421 2.92036 R12 3.60702 -0.00113 -0.00136 -0.01217 -0.01353 3.59349 R13 2.07292 0.00050 -0.00050 -0.00164 -0.00215 2.07078 R14 5.11939 -0.00154 0.00063 -0.01625 -0.01557 5.10382 R15 5.12477 -0.00160 0.00092 -0.01560 -0.01465 5.11013 R16 2.87657 -0.00158 -0.00197 -0.01600 -0.01798 2.85860 R17 2.06385 0.00033 0.00005 0.00027 0.00032 2.06417 R18 2.07152 0.00202 -0.00050 0.00156 0.00106 2.07258 R19 5.12813 -0.00193 0.00047 -0.02070 -0.02021 5.10792 R20 5.11932 -0.00147 0.00041 -0.01670 -0.01624 5.10307 R21 2.35344 -0.01760 0.00618 -0.01870 -0.01252 2.34092 R22 2.63561 -0.00262 0.00003 -0.00675 -0.00672 2.62889 R23 5.12755 -0.00167 0.00075 -0.01710 -0.01626 5.11129 R24 5.12977 -0.00198 0.00076 -0.01984 -0.01900 5.11077 R25 5.07702 0.00021 0.00048 0.00386 0.00431 5.08132 R26 5.08057 0.00031 0.00095 0.00568 0.00665 5.08722 R27 5.07319 -0.00004 0.00033 0.00016 0.00052 5.07371 R28 5.06911 0.00020 0.00040 0.00400 0.00441 5.07351 R29 1.85814 0.00074 -0.00050 -0.00177 -0.00227 1.85587 R30 5.07824 0.00061 0.00094 0.00914 0.01005 5.08829 R31 5.07699 0.00026 0.00078 0.00557 0.00634 5.08332 R32 1.85782 0.00117 -0.00027 0.00065 0.00038 1.85821 R33 5.13989 -0.00185 -0.00197 -0.02787 -0.02963 5.11026 R34 5.23975 -0.00144 0.00149 -0.01281 -0.01177 5.22798 R35 5.14110 -0.00197 -0.00208 -0.02834 -0.03029 5.11081 R36 5.23121 -0.00135 0.00110 -0.01333 -0.01267 5.21854 R37 5.27110 -0.00176 0.00198 -0.01528 -0.01305 5.25805 R38 5.26259 -0.00198 0.00180 -0.01695 -0.01480 5.24779 R39 5.14913 -0.00188 -0.00194 -0.02689 -0.02869 5.12044 R40 5.22609 -0.00114 0.00123 -0.01020 -0.00940 5.21669 R41 5.14488 -0.00169 -0.00207 -0.02668 -0.02860 5.11627 R42 5.23971 -0.00160 0.00131 -0.01481 -0.01395 5.22576 R43 5.13645 -0.00171 -0.00244 -0.02806 -0.03034 5.10611 R44 5.24642 -0.00143 0.00169 -0.01203 -0.01078 5.23564 R45 5.14149 -0.00170 -0.00197 -0.02672 -0.02853 5.11296 R46 5.23292 -0.00114 0.00145 -0.00966 -0.00863 5.22429 R47 5.26162 -0.00147 0.00231 -0.01082 -0.00820 5.25342 R48 5.26577 -0.00168 0.00223 -0.01391 -0.01144 5.25433 R49 5.26152 -0.00212 0.00160 -0.01907 -0.01714 5.24438 R50 5.25851 -0.00153 0.00209 -0.01148 -0.00909 5.24942 R51 6.19839 0.00069 0.02048 0.07515 0.09538 6.29377 R52 5.08290 -0.00115 -0.00017 -0.01315 -0.01327 5.06963 R53 6.18192 0.00078 0.02158 0.07950 0.10082 6.28273 R54 5.08466 -0.00122 0.00011 -0.01313 -0.01297 5.07169 R55 4.99217 0.00021 -0.00153 -0.00641 -0.00809 4.98407 R56 4.98771 0.00050 -0.00200 -0.00397 -0.00612 4.98160 R57 4.80161 0.00106 0.00148 0.01731 0.01874 4.82035 R58 4.80306 0.00082 0.00164 0.01443 0.01604 4.81910 R59 5.09379 -0.00155 0.00001 -0.01716 -0.01708 5.07670 R60 6.20237 0.00052 0.02038 0.07249 0.09261 6.29498 R61 4.98053 0.00085 -0.00117 0.00230 0.00098 4.98151 R62 4.80948 0.00054 0.00074 0.00800 0.00869 4.81817 A1 2.06066 0.00014 0.00223 0.00880 0.00975 2.07041 A2 2.05500 0.00021 0.00259 0.00991 0.01119 2.06619 A3 1.85715 0.00022 -0.00327 -0.00420 -0.00745 1.84970 A4 2.07385 0.00015 0.00228 0.00990 0.01080 2.08465 A5 1.62819 0.00042 -0.00242 -0.00677 -0.00885 1.61934 A6 1.63241 -0.00173 -0.00851 -0.05178 -0.06021 1.57220 A7 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-0.00666 -0.02581 -0.03251 1.56841 D130 -1.45168 -0.00109 -0.00565 -0.02983 -0.03530 -1.48698 D131 3.13847 -0.00010 -0.00150 -0.00954 -0.01107 3.12740 D132 1.40871 -0.00106 -0.00516 -0.02589 -0.03118 1.37754 D133 -0.28432 -0.00007 -0.00101 -0.00561 -0.00695 -0.29127 D134 1.45979 0.00103 0.00523 0.02758 0.03265 1.49243 D135 -3.11957 0.00002 0.00099 0.00720 0.00822 -3.11135 D136 -1.40656 0.00114 0.00506 0.02672 0.03197 -1.37460 D137 0.29727 0.00013 0.00082 0.00634 0.00753 0.30480 D138 -0.42386 -0.00020 -0.00041 -0.00385 -0.00464 -0.42850 D139 2.40000 -0.00031 -0.00168 -0.00747 -0.00972 2.39029 D140 -2.41446 0.00007 0.00167 0.00335 0.00477 -2.40969 D141 0.40941 -0.00004 0.00040 -0.00028 -0.00031 0.40910 D142 -0.67088 -0.00032 -0.00266 -0.01140 -0.01419 -0.68507 D143 3.03064 0.00033 0.00486 0.02120 0.02593 3.05656 D144 -2.43363 0.00034 0.00184 0.01120 0.01304 -2.42060 D145 0.97590 -0.00025 -0.00124 -0.00768 -0.00906 0.96685 D146 -1.60577 0.00040 0.00628 0.02492 0.03106 -1.57471 D147 -0.78685 0.00041 0.00326 0.01492 0.01817 -0.76868 D148 0.42639 0.00018 0.00065 0.00435 0.00538 0.43178 D149 -2.39680 0.00033 0.00189 0.00894 0.01143 -2.38538 D150 2.42173 -0.00013 -0.00130 -0.00279 -0.00381 2.41793 D151 -0.40146 0.00002 -0.00007 0.00180 0.00224 -0.39923 D152 0.65718 0.00034 0.00234 0.01014 0.01262 0.66980 D153 2.42017 -0.00032 -0.00202 -0.01172 -0.01374 2.40644 D154 -3.04338 -0.00025 -0.00490 -0.02032 -0.02509 -3.06847 D155 -0.98364 0.00022 0.00082 0.00564 0.00661 -0.97703 D156 0.77935 -0.00044 -0.00354 -0.01622 -0.01975 0.75960 D157 1.59898 -0.00036 -0.00642 -0.02482 -0.03110 1.56788 D158 -0.42386 -0.00021 -0.00012 -0.00174 -0.00222 -0.42608 D159 2.40284 -0.00042 -0.00168 -0.00858 -0.01084 2.39200 D160 -2.41900 0.00015 0.00174 0.00536 0.00685 -2.41215 D161 0.40770 -0.00006 0.00018 -0.00148 -0.00177 0.40594 D162 -0.66879 -0.00038 -0.00222 -0.01032 -0.01268 -0.68146 D163 -2.43330 0.00028 0.00223 0.01216 0.01437 -2.41893 D164 3.03349 0.00025 0.00505 0.02095 0.02587 3.05936 D165 0.97785 -0.00024 -0.00085 -0.00612 -0.00708 0.97078 D166 -0.78665 0.00043 0.00361 0.01636 0.01997 -0.76669 D167 -1.60305 0.00039 0.00643 0.02514 0.03147 -1.57158 D168 0.42621 0.00030 0.00040 0.00411 0.00485 0.43106 D169 -2.39418 0.00047 0.00156 0.00824 0.01029 -2.38390 D170 2.41439 -0.00007 -0.00177 -0.00402 -0.00557 2.40882 D171 -0.40600 0.00010 -0.00061 0.00011 -0.00014 -0.40614 D172 0.66884 0.00036 0.00260 0.01138 0.01413 0.68297 D173 -3.03238 -0.00027 -0.00531 -0.02251 -0.02780 -3.06018 D174 2.42288 -0.00025 -0.00157 -0.00955 -0.01111 2.41177 D175 -0.97783 0.00018 0.00136 0.00754 0.00900 -0.96883 D176 1.60414 -0.00045 -0.00654 -0.02636 -0.03293 1.57121 D177 0.77622 -0.00043 -0.00281 -0.01339 -0.01624 0.75998 D178 -1.46118 -0.00113 -0.00549 -0.02909 -0.03449 -1.49567 D179 3.10850 0.00004 -0.00036 -0.00436 -0.00476 3.10375 D180 1.40025 -0.00121 -0.00580 -0.02984 -0.03588 1.36437 D181 -0.31325 -0.00004 -0.00067 -0.00512 -0.00615 -0.31940 D182 1.45704 0.00110 0.00529 0.02846 0.03364 1.49068 D183 -3.11194 0.00000 0.00012 0.00324 0.00336 -3.10858 D184 -1.40202 0.00111 0.00558 0.02804 0.03384 -1.36817 D185 0.31219 0.00000 0.00041 0.00282 0.00356 0.31575 D186 -1.44991 -0.00106 -0.00466 -0.02493 -0.02945 -1.47937 D187 3.12781 -0.00002 -0.00050 -0.00483 -0.00541 3.12240 D188 1.40479 -0.00118 -0.00500 -0.02612 -0.03127 1.37351 D189 -0.30068 -0.00014 -0.00084 -0.00602 -0.00723 -0.30790 D190 1.45939 0.00105 0.00481 0.02472 0.02939 1.48878 D191 -3.10633 -0.00004 -0.00005 0.00130 0.00126 -3.10507 D192 -1.40236 0.00118 0.00546 0.02800 0.03366 -1.36870 D193 0.31510 0.00009 0.00060 0.00459 0.00553 0.32063 D194 1.03833 0.00015 0.00100 0.00314 0.00411 1.04243 D195 -1.05230 -0.00005 0.00015 0.00162 0.00190 -1.05040 D196 -1.02308 -0.00016 -0.00107 -0.00356 -0.00461 -1.02770 D197 1.06520 0.00006 -0.00017 -0.00205 -0.00238 1.06282 D198 -0.72701 0.00010 0.00055 0.00164 0.00223 -0.72478 D199 -0.70593 0.00004 -0.00235 -0.00913 -0.01143 -0.71735 D200 0.74333 -0.00019 -0.00119 -0.00463 -0.00584 0.73748 D201 0.76441 -0.00025 -0.00409 -0.01540 -0.01950 0.74491 D202 0.71117 -0.00008 -0.00034 -0.00114 -0.00154 0.70963 D203 0.67149 0.00004 0.00286 0.01236 0.01515 0.68664 D204 -0.75626 0.00017 0.00143 0.00595 0.00742 -0.74884 D205 -0.79593 0.00029 0.00462 0.01945 0.02410 -0.77183 D206 1.05985 0.00001 -0.00005 -0.00245 -0.00264 1.05721 D207 -1.03983 -0.00009 -0.00114 -0.00343 -0.00453 -1.04436 D208 -0.74731 0.00020 0.00124 0.00559 0.00682 -0.74048 D209 -0.77514 0.00027 0.00400 0.01699 0.02100 -0.75414 D210 0.72816 -0.00006 -0.00044 -0.00105 -0.00155 0.72661 D211 0.70033 0.00001 0.00232 0.01035 0.01263 0.71295 Item Value Threshold Converged? Maximum Force 0.017603 0.000450 NO RMS Force 0.001419 0.000300 NO Maximum Displacement 0.653767 0.001800 NO RMS Displacement 0.098132 0.001200 NO Predicted change in Energy=-6.640320D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.058480 0.459789 -3.959886 2 6 0 -5.220216 -0.511473 -9.115685 3 34 0 -4.597686 -0.220693 0.669205 4 6 0 -4.563594 -0.164385 -7.789212 5 48 0 -1.909290 -0.247156 0.523756 6 6 0 -3.238823 0.610848 -7.968717 7 48 0 -5.879734 2.078497 1.239526 8 6 0 -2.206982 -0.221535 -8.697222 9 48 0 -5.963696 -2.535947 0.572871 10 8 0 -1.419681 0.196890 -9.557228 11 1 0 -3.377078 1.541515 -8.523596 12 34 0 -2.309026 0.398281 -3.923430 13 8 0 -6.435308 -0.710287 -9.295505 14 34 0 -6.333827 2.773900 -3.204077 15 8 0 -4.272754 -0.657317 -10.115035 16 34 0 -6.420078 -1.925788 -3.865607 17 8 0 -2.124990 -1.507479 -8.172891 18 34 0 -0.548842 2.066492 0.222654 19 1 0 -4.696211 -0.906170 -10.965475 20 34 0 -0.623061 -2.425971 -0.430640 21 1 0 -1.410317 -2.025582 -8.606168 22 48 0 -1.543883 -1.982268 -2.934573 23 16 0 -5.801042 0.780052 -6.697052 24 48 0 -1.470210 2.375860 -2.300883 25 34 0 -8.569361 2.213765 1.007619 26 1 0 -4.349356 -1.111214 -7.280868 27 34 0 -4.612446 4.446550 0.959119 28 34 0 -4.771507 -4.770001 -0.377666 29 1 0 -2.816431 0.830190 -6.980610 30 34 0 -8.656907 -2.510641 0.327296 31 48 0 -4.608407 4.217471 -1.738585 32 48 0 -8.436795 2.062013 -1.694499 33 48 0 -8.519775 -1.590929 -2.213557 34 48 0 -4.744118 -3.793652 -2.896988 35 48 0 -1.868432 4.269151 1.252534 36 48 0 -2.020723 -4.776615 -0.047124 37 34 0 -2.319777 4.871032 -3.175033 38 34 0 -2.475885 -4.107592 -4.469609 39 48 0 -1.152774 6.298739 -1.289312 40 34 0 -0.528327 6.591602 1.166492 41 48 0 -1.399793 -6.053303 -3.053450 42 34 0 -0.785595 -7.042350 -0.784563 43 48 0 -9.813649 -0.224347 1.365412 44 34 0 -10.227773 0.427816 -3.055682 45 34 0 -12.499482 -0.166017 1.358095 46 48 0 -11.996881 0.196257 -1.115152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.248979 0.000000 3 Se 4.701475 9.808985 0.000000 4 C 3.911297 1.520248 8.458673 0.000000 5 Cd 5.524510 10.195633 2.692458 8.726833 0.000000 6 C 4.405076 2.549718 8.783602 1.545389 8.638630 7 Cd 5.507137 10.694546 2.693546 9.395789 4.656760 8 C 5.571140 3.055938 9.666718 2.526138 9.225819 9 Cd 5.508151 9.925692 2.689919 8.803920 4.656092 10 O 6.681333 3.891119 10.716997 3.624995 10.102630 11 H 4.982438 2.821788 9.439431 2.203913 9.338540 12 Se 2.750383 6.021810 5.168500 4.510426 4.511523 13 O 5.633256 1.244311 10.144556 2.463786 10.822071 14 Se 2.748248 6.854263 5.194622 5.726317 6.526871 15 O 6.304852 1.384794 10.797966 2.395209 10.905874 16 Se 2.748421 5.568058 5.176194 4.684415 6.513949 17 O 5.497719 3.385455 9.271069 2.810320 8.790143 18 Se 6.357041 10.755102 4.671592 9.234990 2.700824 19 H 7.146703 1.962673 11.655272 3.264426 11.840763 20 Se 6.360513 10.011451 4.676597 8.648187 2.704163 21 H 6.408908 4.131279 9.972437 3.751617 9.314896 22 Cd 4.400829 7.340627 5.041436 5.999239 3.886409 23 S 2.854129 2.802710 7.530691 1.901592 8.266860 24 Cd 4.393097 8.297034 5.034344 6.792910 3.879638 25 Se 6.330783 11.005680 4.670686 9.954195 7.116656 26 H 3.741635 2.117697 8.003647 1.095808 8.222693 27 Se 6.347426 11.245135 4.676262 9.889206 5.433918 28 Se 6.345499 9.730847 4.671440 8.728456 5.427797 29 H 3.780046 3.483790 7.924449 2.166932 7.635384 30 Se 6.336565 10.245848 4.673118 9.388174 7.119852 31 Cd 4.388270 8.784010 5.049245 7.470794 5.686503 32 Cd 4.371740 8.487828 5.053375 7.556723 7.270573 33 Cd 4.385849 7.726039 5.056743 6.983861 7.279912 34 Cd 4.395490 7.047805 5.050269 6.094097 5.684662 35 Cd 7.201178 11.899109 5.286568 10.424649 4.574912 36 Cd 7.208162 10.519838 5.283019 9.363695 4.566653 37 Se 5.251243 8.524979 6.774415 7.188935 6.328142 38 Se 5.271678 6.484555 6.783615 5.561220 6.337010 39 Cd 7.515307 11.143393 7.629299 9.780305 6.834345 40 Se 9.187011 13.348808 7.950745 11.921887 7.006339 41 Cd 7.525157 9.058598 7.622599 8.192462 6.838665 42 Se 9.199039 11.477186 7.948615 10.518782 7.010639 43 Cd 7.172062 11.447073 5.262222 10.553379 7.949075 44 Se 5.247876 7.917166 6.781831 7.405398 9.081031 45 Se 9.167392 12.759590 7.931956 12.109977 10.623317 46 Cd 7.503557 10.508692 7.622721 9.996344 10.229474 6 7 8 9 10 6 C 0.000000 7 Cd 9.691241 0.000000 8 C 1.512705 10.840583 0.000000 9 Cd 9.501893 4.663107 10.266647 0.000000 10 O 2.450307 11.832262 1.238762 11.433957 0.000000 11 H 1.092312 10.093076 2.123115 10.298640 2.589945 12 Se 4.156207 6.498400 4.814944 6.494847 5.707116 13 O 3.704495 10.912051 4.298321 10.046905 5.103722 14 Se 6.079444 4.520553 7.495207 6.526623 8.435184 15 O 2.698877 11.789535 2.543131 10.982708 3.029991 16 Se 5.778444 6.510657 6.633187 4.503406 7.867927 17 O 2.402003 10.749462 1.391150 9.606340 2.306235 18 Se 8.743767 5.427024 9.356746 7.115178 9.994992 19 H 3.661404 12.620262 3.436562 11.721609 3.733035 20 Se 8.537393 7.121258 8.700846 5.435211 9.529355 21 H 3.271168 11.565330 1.974222 10.259068 2.417434 22 Cd 5.910979 7.260339 6.062014 5.669521 6.973071 23 S 2.865437 8.042477 4.233335 7.992126 5.264695 24 Cd 6.194159 5.662758 6.942799 7.250912 7.576610 25 Se 10.562130 2.702992 11.857255 5.434910 12.915173 26 H 2.161461 9.225694 2.717969 8.143536 3.933948 27 Se 9.813547 2.700430 10.991915 7.122523 11.783332 28 Se 9.430096 7.123581 9.822442 2.704780 10.962167 29 H 1.096760 8.860741 2.103405 8.848233 2.998490 30 Se 10.388607 5.441051 11.326229 2.704502 12.546393 31 Cd 7.327895 3.880803 8.596177 7.265555 9.352231 32 Cd 8.275905 3.891957 9.646932 5.691960 10.702387 33 Cd 8.115303 5.688434 9.152295 3.897535 10.370011 34 Cd 6.883891 7.272036 7.269099 3.887045 8.446011 35 Cd 10.014621 4.570524 10.921471 7.971355 11.560088 36 Cd 9.657130 7.971198 9.777917 4.577339 10.748911 37 Se 6.478674 6.321383 7.512758 9.065774 7.961796 38 Se 5.923639 9.080094 5.748606 6.329415 6.747444 39 Cd 9.017658 6.822729 9.924841 10.230561 10.279214 40 Se 11.250256 7.000787 12.104941 10.639915 12.517389 41 Cd 8.482499 10.228670 8.155565 6.808172 9.020224 42 Se 10.779695 10.641290 10.542961 6.997359 11.391589 43 Cd 11.447788 4.560112 12.614199 4.560016 13.781880 44 Se 8.544989 6.330798 9.827600 6.335032 10.950155 45 Se 13.166349 6.990919 14.389165 6.996401 15.557569 46 Cd 11.128649 6.819591 12.389692 6.834741 13.533137 11 12 13 14 15 11 H 0.000000 12 Se 4.858935 0.000000 13 O 3.875464 6.863987 0.000000 14 Se 6.209542 4.728642 7.018216 0.000000 15 O 2.858282 6.580767 2.313239 7.986402 0.000000 16 Se 6.555829 4.722858 5.564303 4.746802 6.728698 17 O 3.314676 4.660870 4.524888 7.793178 3.017878 18 Se 9.207139 4.803248 11.530670 6.760841 11.320534 19 H 3.700546 7.549215 2.419013 8.744369 0.982085 20 Se 9.424515 4.797756 10.738325 8.206307 10.499329 21 H 4.074205 5.348909 5.239821 8.744059 3.513173 22 Cd 6.856736 2.688921 8.124373 6.755541 7.794952 23 S 3.129168 4.475814 3.061921 4.057113 4.010524 24 Cd 6.561588 2.692042 9.115989 4.962758 8.838292 25 Se 10.874547 8.173311 10.920560 4.801016 12.264476 26 H 3.086529 4.208790 2.927576 5.970968 2.871306 27 Se 9.994361 6.747852 11.622096 4.805529 12.198432 28 Se 10.398838 6.734048 9.938680 8.206089 10.582027 29 H 1.789166 3.128954 4.563779 5.514733 3.762735 30 Se 11.074061 8.174723 10.038679 6.767102 11.475970 31 Cd 7.396843 4.964566 9.204750 2.684891 9.697481 32 Cd 8.515176 6.729465 8.334680 2.684788 9.779541 33 Cd 8.722162 6.741960 7.434683 4.981088 9.018990 34 Cd 7.873469 4.955356 7.301252 6.764187 7.884097 35 Cd 10.261030 6.478299 12.526464 6.483588 12.620320 36 Cd 10.658754 6.472126 11.025250 9.250919 11.108695 37 Se 6.388325 4.534943 9.249265 4.528951 9.085174 38 Se 7.011374 4.541921 7.106897 7.990008 6.855945 39 Cd 8.939440 6.564366 11.879846 6.552414 11.662520 40 Se 11.292324 8.211907 14.059282 8.208566 13.922659 41 Cd 9.566264 6.573166 9.636777 10.113698 9.340051 42 Se 11.844456 8.218048 12.018752 11.532376 11.831595 43 Cd 11.930641 9.202113 11.193949 6.479112 12.754986 44 Se 8.835747 7.966204 7.390092 4.548511 9.299152 45 Se 13.556612 11.491664 12.270682 8.214124 14.126328 46 Cd 11.445338 10.088696 9.933332 6.563386 11.890695 16 17 18 19 20 16 Se 0.000000 17 O 6.097168 0.000000 18 Se 8.192899 9.259735 0.000000 19 H 7.376954 3.843341 12.296813 0.000000 20 Se 6.756818 7.939891 4.540323 11.396626 0.000000 21 H 6.897868 0.983320 9.769100 4.197204 8.223097 22 Cd 4.964604 5.291795 5.229785 8.694282 2.704527 23 S 3.965079 4.574304 8.781963 4.720532 8.738306 24 Cd 6.741938 7.070328 2.704231 9.810910 5.222361 25 Se 6.745639 11.817755 8.060185 12.964962 9.313400 26 H 4.076203 2.429101 8.991361 3.706572 7.908191 27 Se 8.194645 11.181749 4.766544 13.071134 8.067105 28 Se 4.793023 8.855148 8.057849 11.271050 4.765175 29 H 5.503174 2.713729 7.652282 4.735786 7.636463 30 Se 4.788099 10.766868 9.311381 12.074274 8.069964 31 Cd 6.748778 8.963409 4.995322 10.554378 7.856782 32 Cd 4.968240 9.723668 8.117592 10.428474 9.099109 33 Cd 2.692606 8.741504 9.102067 9.575207 8.138439 34 Cd 2.689978 6.318352 7.853267 8.569733 4.993649 35 Cd 9.235265 11.057754 2.766528 13.566872 7.014891 36 Cd 6.485550 8.759351 7.004808 11.889028 2.761534 37 Se 7.967818 8.105672 4.748255 9.985714 7.978521 38 Se 4.547719 4.538504 7.990628 7.574644 4.751218 39 Cd 10.100724 10.453033 4.534610 12.573575 8.782852 40 Se 11.514369 12.464691 4.622539 14.858414 9.158408 41 Cd 6.549751 6.884701 8.797048 9.997974 4.543124 42 Se 8.210934 9.328246 9.167418 12.513856 4.632778 43 Cd 6.463342 12.318325 9.611997 13.368015 9.619764 44 Se 4.549063 9.776823 10.349611 9.743844 10.357868 45 Se 8.206279 14.151653 12.210288 14.605110 12.221143 46 Cd 6.570298 12.254331 11.676691 12.310320 11.692238 21 22 23 24 25 21 H 0.000000 22 Cd 5.673333 0.000000 23 S 5.549304 6.317441 0.000000 24 Cd 7.689792 4.404574 6.374090 0.000000 25 Se 12.714121 9.083221 8.311503 7.833926 0.000000 26 H 3.351185 5.245922 2.454612 6.726769 9.877396 27 Se 11.984859 8.118289 8.571635 4.978857 4.543661 28 Se 9.302563 4.972603 8.473351 8.103126 8.069429 29 H 3.574218 5.089176 2.998470 5.108938 9.940939 30 Se 11.513258 7.843090 8.265959 9.079307 4.773941 31 Cd 9.816679 7.018437 6.150173 3.681846 5.219735 32 Cd 10.670098 8.087411 5.797945 6.999965 2.709620 33 Cd 9.570726 7.023964 5.754544 8.089463 4.985391 34 Cd 6.843612 3.677503 6.039564 7.009757 8.122037 35 Cd 11.705876 7.531098 9.530749 4.045974 7.013348 36 Cd 9.010994 4.046371 9.454571 7.519335 9.636522 37 Se 8.825397 6.901272 6.423391 2.777010 7.975773 38 Se 4.751980 2.782438 6.317217 6.910130 10.348431 39 Cd 11.085893 8.451919 9.016982 4.063622 8.773179 40 Se 13.059045 9.558313 11.109050 5.539162 9.156906 41 Cd 6.859688 4.075318 8.907388 8.462984 11.672163 42 Se 9.313202 5.549953 11.013728 9.564026 12.225980 43 Cd 13.164074 9.485208 9.061631 9.477118 2.760554 44 Se 10.703952 9.012941 5.742786 9.003305 4.738181 45 Se 15.023785 11.905919 10.519009 11.895129 4.607824 46 Cd 13.157782 10.831502 8.359835 10.815148 4.508258 26 27 28 29 30 26 H 0.000000 27 Se 9.942602 0.000000 28 Se 7.824266 9.314350 0.000000 29 H 2.491799 8.907470 8.875998 0.000000 30 Se 8.854239 8.072135 4.549506 9.933670 0.000000 31 Cd 7.692782 2.707415 9.091389 6.493356 8.119464 32 Cd 7.614726 5.230043 7.864146 7.813376 5.004524 33 Cd 6.580286 7.860295 5.246571 7.817591 2.705663 34 Cd 5.154581 9.098782 2.702035 6.463115 5.229918 35 Cd 10.388564 2.765353 9.632843 8.972726 9.638726 36 Cd 8.437106 9.633085 2.770580 8.952243 7.022376 37 Se 7.534211 4.746338 10.333719 5.572924 10.339952 38 Se 4.515679 10.354194 4.738424 5.550026 7.985335 39 Cd 10.051084 4.522762 11.680896 8.066204 11.684631 40 Se 12.053694 4.617822 12.225998 10.237410 12.232289 41 Cd 7.141094 11.690542 4.491675 8.050586 8.754747 42 Se 9.491088 12.234380 4.606152 10.222142 9.150419 43 Cd 10.266606 7.002490 7.008886 10.942083 2.764575 44 Se 7.401121 7.987537 7.997494 8.396127 4.748336 45 Se 11.914262 9.145506 9.161393 12.817484 4.617921 46 Cd 9.910105 8.769120 8.798502 10.912659 4.534687 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.393689 0.000000 33 Cd 7.018683 3.690567 0.000000 34 Cd 8.095579 7.026425 4.424325 0.000000 35 Cd 4.056714 7.529931 9.518124 9.512986 0.000000 36 Cd 9.510559 9.520854 7.555111 4.062613 9.139923 37 Se 2.779992 6.892060 9.006739 9.001749 4.491027 38 Se 9.017362 9.016524 6.924736 2.777872 10.162763 39 Cd 4.058931 8.436290 10.833919 10.832300 3.330522 40 Se 5.542835 9.552294 11.926516 11.922176 2.682734 41 Cd 10.840336 10.827026 8.444664 4.039184 11.194382 42 Se 11.929276 11.927207 9.569616 5.539520 11.544365 43 Cd 7.513927 4.060323 4.043597 7.523838 9.128568 44 Se 6.904600 2.780471 2.775205 6.922171 10.158502 45 Se 9.543241 5.548682 5.533999 9.560917 11.519596 46 Cd 8.434950 4.060899 4.060886 8.467402 11.170492 36 37 38 39 40 36 Cd 0.000000 37 Se 10.146445 0.000000 38 Se 4.495902 9.072815 0.000000 39 Cd 11.178544 2.637458 10.961598 0.000000 40 Se 11.529808 5.001849 12.248729 2.550819 0.000000 41 Cd 3.324678 10.963678 2.636147 12.479830 13.358930 42 Se 2.683824 12.247315 5.004942 13.355682 13.775248 43 Cd 9.134993 10.135909 10.147406 11.162839 11.520154 44 Se 10.173161 9.071539 9.091803 10.951868 12.243295 45 Se 11.534151 12.228962 12.246250 13.324775 13.748115 46 Cd 11.197941 10.942713 10.973827 12.444488 13.327943 41 42 43 44 45 41 Cd 0.000000 42 Se 2.550157 0.000000 43 Cd 11.148813 11.515785 0.000000 44 Se 10.951627 12.252187 4.488084 0.000000 45 Se 13.316342 13.751003 2.686476 4.999473 0.000000 46 Cd 12.454408 13.349145 3.331158 2.636099 2.549668 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.171058 -0.031898 2.483545 2 6 0 -1.991346 -1.291986 7.242800 3 34 0 0.352793 0.042151 -2.188068 4 6 0 -1.951993 -0.525071 5.930760 5 48 0 -1.812861 1.604725 -2.531050 6 6 0 -2.610611 0.868739 6.039122 7 48 0 2.792845 1.167366 -2.000382 8 6 0 -4.082336 0.759071 6.371202 9 48 0 0.112784 -2.631229 -2.364407 10 8 0 -4.702917 1.497163 7.148782 11 1 0 -2.136410 1.491255 6.801194 12 34 0 -2.354471 1.552405 1.947540 13 8 0 -1.196679 -2.185553 7.586822 14 34 0 2.322664 1.123125 2.495435 15 8 0 -3.089280 -0.921630 8.001109 16 34 0 -0.401566 -2.744777 2.108088 17 8 0 -4.718100 -0.183893 5.570003 18 34 0 -1.677884 4.243796 -1.972898 19 1 0 -3.127192 -1.435893 8.836925 20 34 0 -4.294171 0.549758 -2.324546 21 1 0 -5.685518 -0.207688 5.744515 22 48 0 -4.008112 0.171968 0.338142 23 16 0 -0.157255 -0.420343 5.311083 24 48 0 -1.471392 3.756533 0.679045 25 34 0 4.916896 -0.336940 -1.271250 26 1 0 -2.507551 -1.118952 5.196283 27 34 0 3.036862 3.796337 -1.433556 28 34 0 -2.324314 -3.785968 -2.157123 29 1 0 -2.550674 1.369010 5.064947 30 34 0 2.174819 -4.226829 -1.645797 31 48 0 2.169882 3.413350 1.102536 32 48 0 3.990744 -0.582035 1.263353 33 48 0 1.884461 -3.598270 0.969775 34 48 0 -2.491141 -3.175494 0.469754 35 48 0 0.863481 5.303733 -2.240620 36 48 0 -4.397979 -2.134880 -2.963308 37 34 0 0.343555 5.187353 2.218691 38 34 0 -4.876212 -2.199322 1.506622 39 48 0 0.735222 7.165055 0.518257 40 34 0 1.078041 7.953877 -1.883183 41 48 0 -6.415770 -3.014792 -0.471771 42 34 0 -6.828221 -3.273607 -2.975009 43 48 0 4.637017 -3.002640 -1.931836 44 34 0 4.117567 -3.056151 2.525765 45 34 0 6.776657 -4.549573 -1.435758 46 48 0 5.908011 -4.146016 0.927164 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0092788 0.0091311 0.0066514 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5262.1850707649 Hartrees. Warning! Se atom 3 may be hypervalent but has no d functions. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 19998 LenP2D= 49293. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7525 S= 0.5013 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) = -1384.37567200 A.U. after 21 cycles Convg = 0.3123D-08 -V/T = 2.1931 = 0.0000 = 0.0000 = 0.5000 = 0.7525 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7525, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 19998 LenP2D= 49293. 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 0.000868073 0.001025639 0.003118954 2 6 -0.016563150 -0.005302738 -0.000293723 3 34 0.000627819 -0.000586441 0.003538487 4 6 -0.001312605 0.000996973 -0.000348375 5 48 -0.000270895 0.000394593 -0.002164855 6 6 -0.002164111 -0.001934766 0.002912689 7 48 -0.000626285 0.000483468 -0.002207720 8 6 0.016279767 0.003699295 -0.001545286 9 48 -0.000645200 0.000178495 -0.002258211 10 8 -0.003279212 -0.002837094 0.003225480 11 1 -0.000152431 0.000066711 0.000631263 12 34 0.000678582 0.000205804 -0.001922738 13 8 0.013426909 0.002111541 -0.000887308 14 34 -0.000434155 0.001000046 -0.000842013 15 8 -0.006949346 0.000932885 -0.000066577 16 34 -0.000585356 -0.000720738 -0.002005253 17 8 -0.002375899 0.001086366 -0.001071451 18 34 -0.000966876 -0.000152642 0.000211720 19 1 0.000441261 -0.001058545 -0.003009756 20 34 -0.001009342 -0.000041635 0.000253040 21 1 -0.000208149 0.000184053 -0.000312927 22 48 0.000043097 -0.001408727 0.000094029 23 16 0.002599235 -0.000838982 -0.001725799 24 48 0.000064796 0.001513856 0.000594064 25 34 0.000977452 -0.000876357 0.000021328 26 1 0.000160158 -0.000042513 0.001384746 27 34 0.000730098 -0.000923619 0.000006782 28 34 0.000532981 0.001024420 0.000341662 29 1 -0.000146725 0.001868185 0.000946845 30 34 0.001184796 0.000654664 0.000084139 31 48 0.001015076 0.000435208 0.000483404 32 48 -0.001213033 -0.000779608 0.000651746 33 48 -0.001903445 0.001002483 0.000619383 34 48 0.001273520 -0.000923242 0.000108529 35 48 -0.000114649 0.000209354 -0.000107238 36 48 -0.000160934 -0.000153798 -0.000163143 37 34 -0.000992316 -0.001794444 -0.000229167 38 34 -0.001176368 0.001894743 0.000144938 39 48 0.000314977 -0.000050085 0.001087308 40 34 -0.000141332 -0.000149064 -0.000468939 41 48 0.000537747 -0.000480296 0.001170212 42 34 -0.000198293 0.000318308 -0.000391148 43 48 -0.000887997 0.000162617 -0.000084049 44 34 0.002458626 -0.000097157 -0.000400045 45 34 0.000396355 0.000007429 -0.000236039 46 48 -0.000133221 -0.000304645 0.001111008 ------------------------------------------------------------------- Cartesian Forces: Max 0.016563150 RMS 0.002693362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016348602 RMS 0.001870459 Search for a local minimum. Step number 9 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.38D-03 DEPred=-6.64D-03 R= 5.09D-01 SS= 1.41D+00 RLast= 6.74D-01 DXNew= 4.1428D+00 2.0218D+00 Trust test= 5.09D-01 RLast= 6.74D-01 DXMaxT set to 2.46D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00232 0.00245 0.00297 0.00348 Eigenvalues --- 0.00527 0.00674 0.00948 0.00957 0.01129 Eigenvalues --- 0.01176 0.01201 0.01284 0.01321 0.01400 Eigenvalues --- 0.01545 0.01779 0.01783 0.01808 0.02086 Eigenvalues --- 0.02087 0.02860 0.03017 0.03049 0.03430 Eigenvalues --- 0.03974 0.04149 0.04207 0.04230 0.04252 Eigenvalues --- 0.04332 0.04571 0.04733 0.04775 0.05066 Eigenvalues --- 0.05162 0.05238 0.05511 0.05972 0.06607 Eigenvalues --- 0.06647 0.07188 0.07376 0.07540 0.07546 Eigenvalues --- 0.07629 0.07896 0.07980 0.08077 0.08153 Eigenvalues --- 0.08195 0.08287 0.08494 0.08522 0.08539 Eigenvalues --- 0.08651 0.08742 0.08831 0.08945 0.08953 Eigenvalues --- 0.09017 0.09118 0.09176 0.09236 0.09277 Eigenvalues --- 0.09325 0.09345 0.09394 0.09478 0.09559 Eigenvalues --- 0.09609 0.09626 0.09651 0.09738 0.10056 Eigenvalues --- 0.10190 0.10333 0.10356 0.10480 0.10517 Eigenvalues --- 0.10556 0.10802 0.10839 0.11130 0.11155 Eigenvalues --- 0.11364 0.11748 0.11857 0.12252 0.12274 Eigenvalues --- 0.12446 0.12629 0.12643 0.12840 0.13065 Eigenvalues --- 0.13272 0.13332 0.13974 0.14084 0.14942 Eigenvalues --- 0.14984 0.15002 0.15235 0.15251 0.15266 Eigenvalues --- 0.15944 0.16088 0.17676 0.17723 0.18801 Eigenvalues --- 0.19584 0.19596 0.20944 0.22544 0.23978 Eigenvalues --- 0.24823 0.25233 0.26667 0.27075 0.27633 Eigenvalues --- 0.28678 0.28909 0.35497 0.37201 0.37265 Eigenvalues --- 0.37312 0.40905 0.41302 0.49222 0.55298 Eigenvalues --- 0.55666 0.64360 RFO step: Lambda=-4.88084546D-03 EMin= 2.25988651D-03 Quartic linear search produced a step of -0.23177. Iteration 1 RMS(Cart)= 0.05860562 RMS(Int)= 0.00148932 Iteration 2 RMS(Cart)= 0.00257263 RMS(Int)= 0.00020678 Iteration 3 RMS(Cart)= 0.00000619 RMS(Int)= 0.00020674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.19747 0.00020 0.00521 -0.00707 -0.00192 5.19555 R2 5.19344 0.00046 0.00617 -0.00734 -0.00126 5.19217 R3 5.19376 0.00053 0.00846 -0.00874 -0.00036 5.19340 R4 5.39352 0.00009 -0.01818 0.03417 0.01599 5.40951 R5 2.87285 0.00864 0.00550 0.00900 0.01450 2.88735 R6 2.35141 -0.01332 -0.00477 -0.01060 -0.01537 2.33604 R7 2.61688 -0.00222 -0.00044 -0.00368 -0.00412 2.61276 R8 5.08801 -0.00057 0.00678 -0.01817 -0.01090 5.07711 R9 5.09006 -0.00040 0.00563 -0.01420 -0.00807 5.08199 R10 5.08321 -0.00036 0.00584 -0.01423 -0.00788 5.07533 R11 2.92036 0.00733 0.00561 0.00131 0.00692 2.92729 R12 3.59349 -0.00263 0.00314 -0.01016 -0.00702 3.58646 R13 2.07078 0.00071 0.00050 0.00130 0.00180 2.07257 R14 5.10382 -0.00049 0.00361 -0.01148 -0.00779 5.09603 R15 5.11013 -0.00057 0.00339 -0.01129 -0.00781 5.10232 R16 2.85860 0.00579 0.00417 0.00653 0.01069 2.86929 R17 2.06417 -0.00025 -0.00007 0.00028 0.00021 2.06438 R18 2.07258 0.00117 -0.00025 0.00498 0.00473 2.07731 R19 5.10792 -0.00072 0.00468 -0.01519 -0.01043 5.09749 R20 5.10307 -0.00041 0.00377 -0.01073 -0.00688 5.09619 R21 2.34092 -0.00528 0.00290 -0.02296 -0.02006 2.32086 R22 2.62889 -0.00185 0.00156 -0.00523 -0.00367 2.62522 R23 5.11129 -0.00062 0.00377 -0.01174 -0.00789 5.10340 R24 5.11077 -0.00077 0.00440 -0.01509 -0.01060 5.10017 R25 5.08132 0.00031 -0.00100 0.00712 0.00606 5.08738 R26 5.08722 0.00036 -0.00154 0.00787 0.00626 5.09349 R27 5.07371 0.00019 -0.00012 0.00369 0.00351 5.07722 R28 5.07351 0.00036 -0.00102 0.00790 0.00681 5.08033 R29 1.85587 0.00268 0.00053 0.00317 0.00370 1.85957 R30 5.08829 0.00069 -0.00233 0.01124 0.00885 5.09714 R31 5.08332 0.00035 -0.00147 0.00684 0.00530 5.08862 R32 1.85821 -0.00011 -0.00009 0.00094 0.00085 1.85905 R33 5.11026 -0.00033 0.00687 -0.01679 -0.00997 5.10028 R34 5.22798 -0.00062 0.00273 -0.00988 -0.00733 5.22065 R35 5.11081 -0.00050 0.00702 -0.01682 -0.00984 5.10097 R36 5.21854 -0.00056 0.00294 -0.01032 -0.00755 5.21099 R37 5.25805 -0.00095 0.00303 -0.01356 -0.01058 5.24747 R38 5.24779 -0.00119 0.00343 -0.01556 -0.01216 5.23563 R39 5.12044 -0.00056 0.00665 -0.01664 -0.01003 5.11041 R40 5.21669 -0.00043 0.00218 -0.00668 -0.00468 5.21201 R41 5.11627 -0.00047 0.00663 -0.01632 -0.00973 5.10654 R42 5.22576 -0.00073 0.00323 -0.01169 -0.00863 5.21713 R43 5.10611 -0.00052 0.00703 -0.01724 -0.01025 5.09586 R44 5.23564 -0.00063 0.00250 -0.01054 -0.00821 5.22743 R45 5.11296 -0.00036 0.00661 -0.01638 -0.00981 5.10316 R46 5.22429 -0.00038 0.00200 -0.00655 -0.00473 5.21956 R47 5.25342 -0.00077 0.00190 -0.01051 -0.00865 5.24477 R48 5.25433 -0.00089 0.00265 -0.01333 -0.01070 5.24363 R49 5.24438 -0.00140 0.00397 -0.01799 -0.01405 5.23033 R50 5.24942 -0.00095 0.00211 -0.01131 -0.00925 5.24016 R51 6.29377 -0.00036 -0.02211 0.03877 0.01670 6.31047 R52 5.06963 -0.00016 0.00307 -0.00685 -0.00378 5.06585 R53 6.28273 -0.00035 -0.02337 0.04130 0.01797 6.30070 R54 5.07169 -0.00021 0.00301 -0.00717 -0.00417 5.06752 R55 4.98407 0.00072 0.00188 0.00233 0.00423 4.98831 R56 4.98160 0.00096 0.00142 0.00600 0.00744 4.98904 R57 4.82035 -0.00030 -0.00434 0.00391 -0.00042 4.81993 R58 4.81910 -0.00034 -0.00372 0.00236 -0.00135 4.81775 R59 5.07670 -0.00041 0.00396 -0.01098 -0.00703 5.06967 R60 6.29498 -0.00047 -0.02146 0.03604 0.01462 6.30959 R61 4.98151 0.00097 -0.00023 0.00902 0.00882 4.99033 R62 4.81817 -0.00008 -0.00202 0.00031 -0.00169 4.81648 A1 2.07041 0.00019 -0.00226 0.00800 0.00568 2.07609 A2 2.06619 0.00013 -0.00259 0.00698 0.00424 2.07043 A3 1.84970 -0.00076 0.00173 -0.01779 -0.01605 1.83365 A4 2.08465 0.00003 -0.00250 0.00723 0.00467 2.08931 A5 1.61934 0.00126 0.00205 0.00140 0.00351 1.62285 A6 1.57220 -0.00149 0.01396 -0.04309 -0.02914 1.54305 A7 2.19487 -0.00043 0.00172 -0.00477 -0.00296 2.19191 A8 1.93714 0.00747 0.00072 0.01303 0.01384 1.95098 A9 2.14958 -0.00698 -0.00207 -0.00800 -0.00998 2.13960 A10 2.08872 0.00002 -0.00148 0.00601 0.00263 2.09135 A11 2.09055 0.00015 -0.00203 0.00752 0.00356 2.09411 A12 2.09506 -0.00004 -0.00166 0.00615 0.00259 2.09764 A13 1.96431 0.01635 0.02020 0.02123 0.04143 2.00574 A14 1.91076 -0.00514 -0.00503 -0.00405 -0.00884 1.90193 A15 1.86705 -0.00284 0.00070 0.00641 0.00720 1.87425 A16 1.95564 -0.00856 -0.00915 -0.02348 -0.03261 1.92303 A17 1.89624 -0.00309 -0.00187 -0.00509 -0.00708 1.88916 A18 1.86494 0.00291 -0.00654 0.00563 -0.00100 1.86394 A19 2.09504 0.00012 -0.00271 0.01160 0.00878 2.10382 A20 2.09661 -0.00001 -0.00227 0.01020 0.00779 2.10440 A21 1.99466 0.00018 0.00187 0.00046 0.00172 1.99638 A22 1.94405 0.01291 0.01235 0.01849 0.03080 1.97484 A23 1.95833 -0.00294 0.00046 -0.00750 -0.00715 1.95118 A24 1.90268 -0.00377 -0.00799 -0.00215 -0.01029 1.89239 A25 1.88654 -0.00303 0.00009 0.00534 0.00551 1.89205 A26 1.85587 -0.00435 -0.00395 -0.00076 -0.00477 1.85110 A27 1.91348 0.00108 -0.00153 -0.01346 -0.01506 1.89841 A28 2.09228 0.00000 -0.00260 0.01065 0.00792 2.10020 A29 2.09806 -0.00008 -0.00255 0.01026 0.00759 2.10566 A30 1.99784 0.00036 0.00175 0.00159 0.00275 2.00058 A31 2.19198 0.00251 0.00853 -0.00823 0.00035 2.19233 A32 1.94694 -0.00249 -0.00879 0.01148 0.00276 1.94970 A33 2.13701 0.00019 0.00181 0.00105 0.00293 2.13994 A34 2.09402 -0.00006 -0.00227 0.01011 0.00767 2.10168 A35 2.09544 0.00011 -0.00273 0.01164 0.00875 2.10419 A36 1.99846 0.00024 0.00159 0.00158 0.00255 2.00102 A37 1.88508 -0.00037 0.00352 -0.01271 -0.00916 1.87591 A38 1.87868 -0.00039 0.00295 -0.01189 -0.00894 1.86974 A39 1.91776 0.00019 0.00071 -0.00093 -0.00035 1.91740 A40 1.88033 -0.00038 0.00322 -0.01269 -0.00947 1.87087 A41 1.87010 -0.00024 0.00318 -0.01202 -0.00885 1.86125 A42 1.91669 0.00023 0.00106 -0.00234 -0.00141 1.91527 A43 1.93542 0.00323 0.00661 0.00025 0.00686 1.94228 A44 1.87489 -0.00038 0.00264 -0.01029 -0.00766 1.86723 A45 1.88220 -0.00035 0.00251 -0.00911 -0.00656 1.87564 A46 1.92972 0.00028 0.00003 0.00103 0.00092 1.93065 A47 1.94315 -0.00052 -0.00255 0.00907 0.00652 1.94967 A48 1.60122 0.00010 -0.00161 0.00280 0.00128 1.60250 A49 1.98262 0.00003 0.00232 -0.00209 0.00000 1.98262 A50 1.66473 0.00010 0.00091 0.00031 0.00126 1.66599 A51 1.60343 0.00000 -0.00160 0.00238 0.00087 1.60430 A52 1.97805 0.00009 0.00228 -0.00188 0.00017 1.97822 A53 1.66685 0.00015 0.00056 0.00137 0.00197 1.66882 A54 2.19273 -0.00012 0.00054 -0.00158 -0.00109 2.19164 A55 1.95847 -0.00014 0.00797 -0.01602 -0.00796 1.95051 A56 2.09382 0.00026 -0.00885 0.01776 0.00886 2.10268 A57 1.90262 -0.00291 0.00512 -0.01550 -0.01039 1.89224 A58 2.19515 -0.00031 0.00055 -0.00192 -0.00142 2.19373 A59 1.95519 -0.00005 0.00871 -0.01818 -0.00938 1.94581 A60 2.09529 0.00034 -0.00937 0.01945 0.01002 2.10531 A61 1.60488 -0.00001 -0.00142 0.00145 0.00012 1.60500 A62 1.97490 0.00027 0.00233 -0.00088 0.00121 1.97611 A63 1.67281 0.00006 0.00010 0.00159 0.00174 1.67456 A64 1.60077 0.00000 -0.00156 0.00204 0.00057 1.60134 A65 1.98057 0.00022 0.00230 -0.00141 0.00065 1.98122 A66 1.66977 0.00010 0.00004 0.00204 0.00214 1.67192 A67 1.60448 0.00006 -0.00167 0.00230 0.00072 1.60520 A68 1.97977 0.00013 0.00226 -0.00166 0.00035 1.98012 A69 1.67301 0.00008 0.00052 0.00107 0.00165 1.67466 A70 1.60879 0.00014 -0.00173 0.00271 0.00107 1.60986 A71 1.97176 0.00012 0.00253 -0.00186 0.00043 1.97220 A72 1.66366 0.00012 0.00087 0.00044 0.00136 1.66501 A73 2.19988 -0.00020 0.00039 -0.00050 -0.00016 2.19973 A74 1.95349 -0.00011 0.00797 -0.01700 -0.00894 1.94455 A75 2.09000 0.00031 -0.00832 0.01687 0.00849 2.09850 A76 2.19467 -0.00018 0.00024 -0.00017 0.00003 2.19470 A77 1.96614 -0.00023 0.00812 -0.01783 -0.00962 1.95651 A78 2.08243 0.00042 -0.00839 0.01777 0.00933 2.09175 A79 2.18148 -0.00043 0.00154 -0.00492 -0.00342 2.17806 A80 1.96515 0.00002 0.00782 -0.01620 -0.00829 1.95686 A81 2.09559 0.00038 -0.00936 0.01987 0.01045 2.10604 A82 2.18992 -0.00023 0.00115 -0.00335 -0.00224 2.18769 A83 1.96422 -0.00015 0.00794 -0.01681 -0.00879 1.95543 A84 2.08896 0.00036 -0.00890 0.01857 0.00961 2.09857 A85 2.07702 -0.00018 -0.00177 0.00100 -0.00095 2.07607 A86 1.66954 -0.00014 0.00394 -0.00871 -0.00473 1.66481 A87 2.02534 -0.00008 0.00240 -0.00471 -0.00218 2.02316 A88 1.66408 -0.00004 0.00330 -0.00648 -0.00315 1.66093 A89 2.02276 0.00010 0.00387 -0.00680 -0.00279 2.01997 A90 2.07590 -0.00014 -0.00172 0.00109 -0.00080 2.07510 A91 1.67776 -0.00017 0.00425 -0.00991 -0.00561 1.67215 A92 2.03479 -0.00011 0.00249 -0.00492 -0.00230 2.03249 A93 1.64934 -0.00003 0.00293 -0.00523 -0.00226 1.64708 A94 2.01104 0.00009 0.00390 -0.00706 -0.00302 2.00802 A95 1.44846 0.00006 0.00014 0.00288 0.00298 1.45145 A96 1.69709 -0.00036 0.00743 -0.01648 -0.00902 1.68807 A97 1.69319 -0.00032 0.00633 -0.01334 -0.00698 1.68621 A98 1.44533 0.00011 0.00044 0.00217 0.00256 1.44789 A99 1.70185 -0.00034 0.00705 -0.01585 -0.00877 1.69307 A100 1.68364 -0.00032 0.00622 -0.01326 -0.00700 1.67664 A101 1.69181 0.00015 -0.00336 0.00667 0.00336 1.69516 A102 2.60374 0.00018 0.00053 -0.00031 0.00026 2.60400 A103 1.69723 0.00009 -0.00300 0.00575 0.00279 1.70003 A104 2.61105 0.00011 0.00098 -0.00147 -0.00046 2.61059 A105 2.08649 -0.00033 -0.00170 -0.00017 -0.00204 2.08444 A106 2.01651 0.00018 0.00387 -0.00639 -0.00237 2.01414 A107 1.65829 -0.00002 0.00327 -0.00620 -0.00289 1.65540 A108 2.02111 -0.00001 0.00259 -0.00439 -0.00167 2.01944 A109 1.66998 -0.00015 0.00406 -0.00894 -0.00484 1.66514 A110 1.45308 0.00006 0.00019 0.00306 0.00321 1.45629 A111 1.69464 -0.00036 0.00621 -0.01322 -0.00699 1.68766 A112 1.69689 -0.00036 0.00751 -0.01694 -0.00939 1.68749 A113 1.69050 0.00016 -0.00322 0.00648 0.00331 1.69381 A114 2.60381 0.00015 0.00066 -0.00082 -0.00012 2.60369 D1 2.42285 0.00028 -0.00798 0.02662 0.01858 2.44143 D2 0.35303 0.00047 -0.01245 0.04104 0.02859 0.38162 D3 -0.34624 -0.00076 0.01140 -0.03894 -0.02751 -0.37375 D4 -2.41605 -0.00057 0.00692 -0.02453 -0.01750 -2.43356 D5 -2.07407 0.00142 -0.00537 0.02056 0.01513 -2.05894 D6 2.13930 0.00161 -0.00985 0.03497 0.02514 2.16444 D7 -0.35619 -0.00052 0.01220 -0.04106 -0.02886 -0.38505 D8 -2.41764 -0.00046 0.00747 -0.02537 -0.01783 -2.43547 D9 2.40888 0.00055 -0.00740 0.02516 0.01766 2.42654 D10 0.34744 0.00061 -0.01213 0.04085 0.02869 0.37612 D11 -2.27447 -0.00044 0.00955 -0.02313 -0.01363 -2.28810 D12 1.94727 -0.00038 0.00482 -0.00745 -0.00260 1.94467 D13 2.42298 0.00067 -0.00796 0.02830 0.02023 2.44321 D14 0.34264 0.00072 -0.01086 0.03760 0.02672 0.36936 D15 -0.34300 -0.00042 0.01151 -0.03798 -0.02645 -0.36945 D16 -2.42334 -0.00036 0.00861 -0.02868 -0.01995 -2.44329 D17 -1.97034 -0.00103 0.00151 -0.01546 -0.01401 -1.98435 D18 2.23251 -0.00097 -0.00139 -0.00617 -0.00751 2.22499 D19 0.61247 -0.00033 -0.00434 0.00104 -0.00315 0.60931 D20 2.72176 0.00016 -0.00559 0.00601 0.00050 2.72226 D21 -1.47604 0.00014 -0.00687 0.01086 0.00376 -1.47228 D22 -2.69637 0.00249 0.01798 -0.06837 -0.05034 -2.74672 D23 -0.50930 -0.00068 0.01679 -0.08663 -0.06982 -0.57911 D24 1.50543 -0.00139 0.00707 -0.07862 -0.07164 1.43379 D25 0.50449 0.00162 0.00294 -0.07313 -0.07012 0.43437 D26 2.69157 -0.00155 0.00175 -0.09138 -0.08960 2.60197 D27 -1.57689 -0.00226 -0.00797 -0.08338 -0.09142 -1.66831 D28 3.11388 0.00023 0.02061 -0.04398 -0.02334 3.09054 D29 0.02974 -0.00086 0.00604 -0.04869 -0.04268 -0.01294 D30 -0.31272 0.00076 -0.01774 0.10465 0.08696 -0.22576 D31 -2.96963 0.00004 -0.01126 0.05237 0.04102 -2.92861 D32 2.97141 -0.00024 0.01100 -0.05331 -0.04222 2.92918 D33 0.31449 -0.00096 0.01747 -0.10559 -0.08816 0.22633 D34 2.97378 -0.00009 0.01041 -0.05107 -0.04057 2.93321 D35 0.31161 -0.00086 0.01759 -0.10475 -0.08717 0.22444 D36 -0.31072 0.00092 -0.01846 0.10741 0.08896 -0.22176 D37 -2.97289 0.00016 -0.01128 0.05374 0.04236 -2.93053 D38 -0.31264 0.00097 -0.01768 0.10668 0.08904 -0.22360 D39 -2.97437 0.00023 -0.01041 0.05118 0.04067 -2.93370 D40 2.97200 -0.00004 0.01114 -0.05185 -0.04062 2.93139 D41 0.31028 -0.00078 0.01840 -0.10735 -0.08899 0.22129 D42 -1.09875 -0.00389 -0.00756 -0.08025 -0.08780 -1.18655 D43 1.01895 -0.00064 0.00223 -0.06542 -0.06330 0.95565 D44 -3.14126 -0.00382 -0.00474 -0.08884 -0.09360 3.04832 D45 3.02202 -0.00300 -0.00896 -0.07303 -0.08180 2.94021 D46 -1.14347 0.00025 0.00084 -0.05820 -0.05730 -1.20077 D47 0.97950 -0.00292 -0.00613 -0.08162 -0.08761 0.89190 D48 0.96554 0.00048 0.00514 -0.06275 -0.05763 0.90791 D49 3.08324 0.00373 0.01494 -0.04792 -0.03313 3.05011 D50 -1.07697 0.00056 0.00797 -0.07134 -0.06344 -1.14041 D51 2.72445 -0.00497 0.01666 -0.03866 -0.02214 2.70231 D52 -1.36666 0.00621 0.03240 -0.03112 0.00144 -1.36523 D53 0.70837 -0.00061 0.02158 -0.04716 -0.02560 0.68277 D54 -1.20917 -0.00040 0.00774 -0.05122 -0.04356 -1.25274 D55 0.47757 -0.00024 0.00820 -0.04981 -0.04161 0.43596 D56 1.47447 0.00023 0.00054 0.00053 0.00117 1.47564 D57 -3.12197 0.00039 0.00100 0.00194 0.00312 -3.11885 D58 1.20658 0.00055 -0.00762 0.05127 0.04373 1.25031 D59 -0.48308 0.00038 -0.00770 0.04889 0.04118 -0.44190 D60 -1.47662 -0.00012 -0.00028 -0.00093 -0.00130 -1.47792 D61 3.11691 -0.00029 -0.00037 -0.00331 -0.00385 3.11306 D62 2.44890 0.00084 -0.04366 0.07100 0.02748 2.47638 D63 -0.81989 0.00257 -0.00612 0.10886 0.10266 -0.71723 D64 0.28987 -0.00181 -0.05288 0.06466 0.01182 0.30169 D65 -2.97891 -0.00008 -0.01534 0.10252 0.08700 -2.89192 D66 -1.76353 0.00073 -0.04912 0.07807 0.02909 -1.73443 D67 1.25087 0.00246 -0.01158 0.11593 0.10427 1.35515 D68 -1.21825 -0.00046 0.00852 -0.05249 -0.04405 -1.26230 D69 0.47828 -0.00038 0.00821 -0.05020 -0.04198 0.43629 D70 1.47003 0.00015 0.00060 0.00037 0.00107 1.47109 D71 -3.11663 0.00024 0.00029 0.00265 0.00313 -3.11350 D72 1.21735 0.00048 -0.00829 0.05233 0.04411 1.26146 D73 -0.47455 0.00035 -0.00783 0.04931 0.04145 -0.43309 D74 -1.46930 -0.00016 -0.00033 -0.00082 -0.00124 -1.47054 D75 3.12199 -0.00029 0.00013 -0.00384 -0.00390 3.11809 D76 -3.07190 -0.00119 -0.00848 -0.04212 -0.05095 -3.12285 D77 -0.05284 0.00068 0.02751 -0.00647 0.02139 -0.03145 D78 -1.21743 -0.00051 0.00818 -0.05329 -0.04518 -1.26260 D79 0.47958 -0.00039 0.00819 -0.05124 -0.04303 0.43655 D80 1.46955 0.00017 0.00015 0.00177 0.00202 1.47157 D81 -3.11663 0.00029 0.00016 0.00382 0.00417 -3.11246 D82 1.21199 0.00037 -0.00773 0.05177 0.04412 1.25612 D83 -0.47597 0.00017 -0.00814 0.05029 0.04214 -0.43383 D84 -1.47458 -0.00026 0.00017 -0.00290 -0.00284 -1.47742 D85 3.12064 -0.00046 -0.00024 -0.00438 -0.00482 3.11582 D86 -1.80078 0.00039 -0.00453 0.01809 0.01367 -1.78711 D87 1.04494 0.00043 -0.00720 0.02144 0.01436 1.05931 D88 0.24394 -0.00020 0.00151 -0.00394 -0.00237 0.24158 D89 3.08966 -0.00015 -0.00117 -0.00060 -0.00167 3.08799 D90 1.80359 -0.00029 0.00515 -0.01921 -0.01414 1.78946 D91 -1.04456 -0.00028 0.00702 -0.01969 -0.01276 -1.05732 D92 -0.24511 0.00028 -0.00122 0.00329 0.00200 -0.24311 D93 -3.09327 0.00028 0.00066 0.00281 0.00337 -3.08989 D94 -1.78901 0.00018 -0.00537 0.01912 0.01384 -1.77517 D95 1.04962 0.00026 -0.00655 0.01936 0.01291 1.06252 D96 0.24219 -0.00019 0.00089 -0.00356 -0.00261 0.23958 D97 3.08082 -0.00012 -0.00029 -0.00332 -0.00355 3.07727 D98 1.79426 -0.00028 0.00558 -0.01956 -0.01407 1.78019 D99 -1.04293 -0.00040 0.00702 -0.02144 -0.01451 -1.05745 D100 -0.24338 0.00019 -0.00067 0.00345 0.00272 -0.24065 D101 -3.08057 0.00007 0.00076 0.00156 0.00227 -3.07829 D102 -1.80404 0.00023 -0.00434 0.01700 0.01273 -1.79131 D103 1.03206 0.00022 -0.00588 0.01578 0.00998 1.04204 D104 0.24558 -0.00025 0.00027 0.00061 0.00093 0.24651 D105 3.08167 -0.00027 -0.00127 -0.00062 -0.00182 3.07986 D106 1.79563 -0.00032 0.00479 -0.01897 -0.01428 1.78134 D107 -1.04231 -0.00032 0.00550 -0.01610 -0.01070 -1.05301 D108 -0.24948 0.00019 0.00009 -0.00181 -0.00178 -0.25126 D109 -3.08742 0.00019 0.00080 0.00106 0.00180 -3.08562 D110 -0.43092 -0.00012 0.00138 -0.00121 -0.00008 -0.43100 D111 2.39571 -0.00020 0.00227 -0.00675 -0.00473 2.39099 D112 -2.41881 -0.00017 -0.00084 0.00055 -0.00033 -2.41913 D113 0.40782 -0.00025 0.00006 -0.00499 -0.00497 0.40285 D114 -0.67214 -0.00011 0.00271 -0.00501 -0.00226 -0.67440 D115 -2.40561 0.00006 -0.00302 0.00735 0.00429 -2.40131 D116 3.06698 0.00012 -0.00651 0.01518 0.00864 3.07562 D117 0.97321 0.00005 0.00164 -0.00206 -0.00028 0.97292 D118 -0.76026 0.00021 -0.00409 0.01030 0.00627 -0.75399 D119 -1.57085 0.00028 -0.00757 0.01813 0.01061 -1.56024 D120 0.43144 0.00003 -0.00179 0.00225 0.00071 0.43215 D121 -2.39329 0.00005 -0.00169 0.00415 0.00271 -2.39057 D122 2.41515 0.00013 0.00036 0.00074 0.00113 2.41629 D123 -0.40957 0.00015 0.00046 0.00265 0.00314 -0.40643 D124 0.68214 0.00015 -0.00315 0.00665 0.00345 0.68559 D125 2.40305 0.00000 0.00233 -0.00490 -0.00254 2.40051 D126 -3.06664 -0.00009 0.00633 -0.01414 -0.00779 -3.07442 D127 -0.96600 0.00007 -0.00194 0.00368 0.00160 -0.96439 D128 0.75491 -0.00008 0.00354 -0.00787 -0.00438 0.75053 D129 1.56841 -0.00017 0.00754 -0.01711 -0.00963 1.55878 D130 -1.48698 -0.00040 0.00818 -0.01855 -0.01037 -1.49735 D131 3.12740 -0.00013 0.00257 -0.00716 -0.00456 3.12284 D132 1.37754 -0.00042 0.00723 -0.01866 -0.01141 1.36612 D133 -0.29127 -0.00015 0.00161 -0.00727 -0.00560 -0.29687 D134 1.49243 0.00035 -0.00757 0.01653 0.00897 1.50141 D135 -3.11135 0.00007 -0.00190 0.00515 0.00321 -3.10814 D136 -1.37460 0.00048 -0.00741 0.01964 0.01221 -1.36239 D137 0.30480 0.00020 -0.00175 0.00825 0.00645 0.31125 D138 -0.42850 0.00002 0.00107 -0.00124 -0.00043 -0.42893 D139 2.39029 0.00004 0.00225 -0.00506 -0.00306 2.38723 D140 -2.40969 -0.00025 -0.00111 -0.00067 -0.00181 -2.41149 D141 0.40910 -0.00023 0.00007 -0.00449 -0.00444 0.40466 D142 -0.68507 -0.00006 0.00329 -0.00559 -0.00225 -0.68731 D143 3.05656 0.00019 -0.00601 0.01449 0.00848 3.06505 D144 -2.42060 0.00019 -0.00302 0.00850 0.00545 -2.41515 D145 0.96685 -0.00001 0.00210 -0.00343 -0.00118 0.96567 D146 -1.57471 0.00024 -0.00720 0.01665 0.00955 -1.56516 D147 -0.76868 0.00024 -0.00421 0.01066 0.00651 -0.76217 D148 0.43178 -0.00006 -0.00125 0.00069 -0.00031 0.43147 D149 -2.38538 -0.00007 -0.00265 0.00598 0.00357 -2.38181 D150 2.41793 0.00017 0.00088 -0.00033 0.00059 2.41852 D151 -0.39923 0.00017 -0.00052 0.00496 0.00446 -0.39476 D152 0.66980 0.00012 -0.00293 0.00557 0.00258 0.67239 D153 2.40644 -0.00011 0.00318 -0.00809 -0.00488 2.40156 D154 -3.06847 -0.00018 0.00581 -0.01391 -0.00809 -3.07656 D155 -0.97703 0.00004 -0.00153 0.00260 0.00091 -0.97612 D156 0.75960 -0.00018 0.00458 -0.01105 -0.00655 0.75305 D157 1.56788 -0.00025 0.00721 -0.01687 -0.00976 1.55812 D158 -0.42608 0.00001 0.00052 0.00233 0.00259 -0.42349 D159 2.39200 -0.00009 0.00251 -0.00663 -0.00437 2.38764 D160 -2.41215 -0.00014 -0.00159 0.00362 0.00200 -2.41014 D161 0.40594 -0.00023 0.00041 -0.00534 -0.00495 0.40099 D162 -0.68146 -0.00016 0.00294 -0.00555 -0.00256 -0.68403 D163 -2.41893 0.00008 -0.00333 0.00871 0.00535 -2.41358 D164 3.05936 0.00014 -0.00600 0.01430 0.00830 3.06766 D165 0.97078 -0.00005 0.00164 -0.00278 -0.00099 0.96979 D166 -0.76669 0.00019 -0.00463 0.01148 0.00692 -0.75977 D167 -1.57158 0.00026 -0.00729 0.01708 0.00987 -1.56171 D168 0.43106 0.00010 -0.00113 -0.00016 -0.00102 0.43004 D169 -2.38390 0.00019 -0.00238 0.00733 0.00521 -2.37868 D170 2.40882 0.00024 0.00129 -0.00168 -0.00034 2.40848 D171 -0.40614 0.00033 0.00003 0.00581 0.00589 -0.40025 D172 0.68297 0.00012 -0.00328 0.00530 0.00198 0.68495 D173 -3.06018 -0.00006 0.00644 -0.01548 -0.00901 -3.06919 D174 2.41177 -0.00005 0.00257 -0.00723 -0.00461 2.40716 D175 -0.96883 -0.00010 -0.00209 0.00239 0.00016 -0.96867 D176 1.57121 -0.00029 0.00763 -0.01840 -0.01083 1.56038 D177 0.75998 -0.00027 0.00376 -0.01015 -0.00643 0.75355 D178 -1.49567 -0.00034 0.00799 -0.01797 -0.00998 -1.50565 D179 3.10375 -0.00002 0.00110 -0.00305 -0.00192 3.10182 D180 1.36437 -0.00037 0.00832 -0.02065 -0.01231 1.35206 D181 -0.31940 -0.00004 0.00143 -0.00572 -0.00425 -0.32365 D182 1.49068 0.00037 -0.00780 0.01855 0.01076 1.50144 D183 -3.10858 0.00005 -0.00078 0.00312 0.00232 -3.10625 D184 -1.36817 0.00037 -0.00784 0.01975 0.01188 -1.35629 D185 0.31575 0.00004 -0.00083 0.00432 0.00345 0.31920 D186 -1.47937 -0.00037 0.00683 -0.01439 -0.00758 -1.48694 D187 3.12240 -0.00005 0.00125 -0.00312 -0.00183 3.12057 D188 1.37351 -0.00054 0.00725 -0.01998 -0.01273 1.36079 D189 -0.30790 -0.00022 0.00167 -0.00871 -0.00698 -0.31489 D190 1.48878 0.00029 -0.00681 0.01345 0.00665 1.49542 D191 -3.10507 0.00000 -0.00029 -0.00088 -0.00120 -3.10627 D192 -1.36870 0.00040 -0.00780 0.01992 0.01210 -1.35660 D193 0.32063 0.00011 -0.00128 0.00559 0.00426 0.32489 D194 1.04243 -0.00007 -0.00095 0.00126 0.00019 1.04262 D195 -1.05040 0.00015 -0.00044 0.00277 0.00244 -1.04797 D196 -1.02770 0.00002 0.00107 -0.00230 -0.00111 -1.02880 D197 1.06282 -0.00015 0.00055 -0.00357 -0.00313 1.05969 D198 -0.72478 -0.00007 -0.00052 -0.00149 -0.00191 -0.72669 D199 -0.71735 -0.00001 0.00265 -0.00849 -0.00576 -0.72311 D200 0.73748 -0.00009 0.00135 -0.00190 -0.00062 0.73686 D201 0.74491 -0.00002 0.00452 -0.00890 -0.00447 0.74044 D202 0.70963 0.00009 0.00036 0.00202 0.00229 0.71192 D203 0.68664 0.00008 -0.00351 0.01249 0.00890 0.69554 D204 -0.74884 0.00005 -0.00172 0.00299 0.00135 -0.74749 D205 -0.77183 0.00005 -0.00559 0.01345 0.00796 -0.76387 D206 1.05721 -0.00021 0.00061 -0.00372 -0.00321 1.05400 D207 -1.04436 0.00015 0.00105 -0.00107 0.00010 -1.04426 D208 -0.74048 0.00010 -0.00158 0.00248 0.00098 -0.73950 D209 -0.75414 0.00004 -0.00487 0.01036 0.00558 -0.74856 D210 0.72661 0.00008 0.00036 0.00217 0.00245 0.72905 D211 0.71295 0.00002 -0.00293 0.01005 0.00704 0.72000 Item Value Threshold Converged? Maximum Force 0.016349 0.000450 NO RMS Force 0.001870 0.000300 NO Maximum Displacement 0.444075 0.001800 NO RMS Displacement 0.058770 0.001200 NO Predicted change in Energy=-3.479041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.064430 0.479339 -3.954556 2 6 0 -5.246068 -0.596961 -9.078991 3 34 0 -4.580051 -0.239024 0.724497 4 6 0 -4.573380 -0.199072 -7.766089 5 48 0 -1.905562 -0.252390 0.469088 6 6 0 -3.264387 0.614124 -7.923615 7 48 0 -5.865336 2.071803 1.214727 8 6 0 -2.126973 -0.195328 -8.520699 9 48 0 -5.959326 -2.534514 0.520633 10 8 0 -1.295613 0.222674 -9.322234 11 1 0 -3.412231 1.505895 -8.537027 12 34 0 -2.315765 0.419016 -3.969329 13 8 0 -6.441260 -0.880434 -9.217901 14 34 0 -6.339917 2.798746 -3.217891 15 8 0 -4.340456 -0.656590 -10.122032 16 34 0 -6.433466 -1.903082 -3.903784 17 8 0 -2.083930 -1.482647 -8.000266 18 34 0 -0.545085 2.057954 0.179915 19 1 0 -4.772312 -0.958114 -10.953251 20 34 0 -0.629189 -2.426187 -0.498197 21 1 0 -1.336704 -2.001646 -8.374556 22 48 0 -1.554040 -1.971409 -2.993020 23 16 0 -5.817005 0.761656 -6.701980 24 48 0 -1.469751 2.387640 -2.334176 25 34 0 -8.550839 2.208822 1.001028 26 1 0 -4.340091 -1.123541 -7.224043 27 34 0 -4.594678 4.435265 0.946120 28 34 0 -4.772726 -4.761893 -0.440634 29 1 0 -2.925522 0.923991 -6.924850 30 34 0 -8.648433 -2.504099 0.293048 31 48 0 -4.603164 4.227796 -1.748158 32 48 0 -8.435795 2.075366 -1.697536 33 48 0 -8.529467 -1.572036 -2.238684 34 48 0 -4.753762 -3.780355 -2.952196 35 48 0 -1.854797 4.251524 1.231163 36 48 0 -2.025583 -4.773167 -0.116383 37 34 0 -2.331447 4.872072 -3.206623 38 34 0 -2.503509 -4.067775 -4.546919 39 48 0 -1.149969 6.289209 -1.318811 40 34 0 -0.516301 6.572218 1.135557 41 48 0 -1.417202 -6.024439 -3.146398 42 34 0 -0.800578 -7.030856 -0.886629 43 48 0 -9.795624 -0.226836 1.354689 44 34 0 -10.216662 0.455422 -3.077337 45 34 0 -12.477545 -0.161026 1.342931 46 48 0 -11.983066 0.210889 -1.129600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.239394 0.000000 3 Se 4.758592 9.832603 0.000000 4 C 3.902455 1.527919 8.490683 0.000000 5 Cd 5.484752 10.121439 2.686690 8.656688 0.000000 6 C 4.360247 2.593970 8.789122 1.549053 8.546035 7 Cd 5.467987 10.652062 2.689276 9.353132 4.651630 8 C 5.471151 3.194018 9.565205 2.560148 8.992695 9 Cd 5.469137 9.819146 2.685747 8.720373 4.652285 10 O 6.563674 4.041913 10.580051 3.652836 9.821797 11 H 4.978215 2.842303 9.496545 2.202164 9.299018 12 Se 2.749366 5.977251 5.252810 4.460296 4.507616 13 O 5.607802 1.236179 10.135422 2.461907 10.714698 14 Se 2.747579 6.861475 5.278977 5.726576 6.524319 15 O 6.312863 1.382614 10.857207 2.411233 10.874921 16 Se 2.748230 5.467964 5.255970 4.613130 6.507589 17 O 5.394491 3.456473 9.159623 2.810652 8.560100 18 Se 6.325374 10.717983 4.674786 9.190229 2.696702 19 H 7.150758 1.966653 11.701446 3.282334 11.797718 20 Se 6.329286 9.914216 4.678458 8.563816 2.700030 21 H 6.291870 4.213371 9.819312 3.754408 9.032914 22 Cd 4.387887 7.249774 5.096845 5.919441 3.881338 23 S 2.862589 2.796782 7.594997 1.897875 8.231154 24 Cd 4.380521 8.286191 5.092034 6.769733 3.875304 25 Se 6.301109 10.972727 4.672856 9.923733 7.106351 26 H 3.712605 2.130473 8.001202 1.096759 8.116040 27 Se 6.315587 11.236123 4.679563 9.868137 5.425220 28 Se 6.316902 9.601663 4.674505 8.632576 5.420687 29 H 3.687179 3.512628 7.912178 2.164346 7.556091 30 Se 6.307782 10.151275 4.676371 9.320349 7.111083 31 Cd 4.374002 8.799587 5.105589 7.470847 5.680255 32 Cd 4.359765 8.473581 5.107780 7.544446 7.263378 33 Cd 4.377081 7.649921 5.114221 6.934542 7.276649 34 Cd 4.387053 6.921993 5.107766 6.002641 5.680138 35 Cd 7.170970 11.887296 5.277190 10.399474 4.568213 36 Cd 7.180179 10.399065 5.271701 9.269931 4.560110 37 Se 5.227303 8.537567 6.828852 7.178544 6.320786 38 Se 5.252186 6.333077 6.838068 5.441902 6.330484 39 Cd 7.484968 11.154272 7.652345 9.766521 6.823490 40 Se 9.149749 13.345592 7.942043 11.897461 6.996392 41 Cd 7.500301 8.905807 7.645814 8.076999 6.828382 42 Se 9.164913 11.325731 7.937828 10.403571 7.000469 43 Cd 7.146395 11.388466 5.253522 10.510053 7.939649 44 Se 5.226431 7.863471 6.834294 7.366097 9.063802 45 Se 9.133877 12.692548 7.922055 12.060328 10.608429 46 Cd 7.477965 10.451439 7.644915 9.955626 10.214036 6 7 8 9 10 6 C 0.000000 7 Cd 9.612443 0.000000 8 C 1.518365 10.672102 0.000000 9 Cd 9.406484 4.659265 10.094771 0.000000 10 O 2.446515 11.633107 1.228146 11.235405 0.000000 11 H 1.092424 10.071479 2.132209 10.239815 2.596782 12 Se 4.071157 6.496584 4.596524 6.492968 5.452783 13 O 3.741845 10.857583 4.423634 9.889756 5.263593 14 Se 6.031194 4.516832 7.404941 6.524191 8.327313 15 O 2.757839 11.759740 2.770656 10.927656 3.268616 16 Se 5.704246 6.505509 6.540505 4.494328 7.763759 17 O 2.407446 10.575880 1.389205 9.419705 2.297207 18 Se 8.668705 5.419972 9.125806 7.107802 9.706821 19 H 3.731550 12.587088 3.673822 11.642339 4.017700 20 Se 8.445389 7.112191 8.460534 5.427717 9.237111 21 H 3.280482 11.360275 1.977035 10.038773 2.418136 22 Cd 5.824176 7.255341 5.834205 5.662984 6.703710 23 S 2.833729 8.024530 4.223730 7.940474 5.253495 24 Cd 6.132529 5.658236 6.736226 7.248022 7.317810 25 Se 10.494708 2.697474 11.734960 5.426413 12.773129 26 H 2.160097 9.151471 2.727781 8.036962 3.934914 27 Se 9.748999 2.696790 10.823707 7.114852 11.578809 28 Se 9.336576 7.115716 9.650958 2.700606 10.761925 29 H 1.099263 8.729988 2.106489 8.752167 2.982599 30 Se 10.306542 5.434519 11.204553 2.698892 12.407775 31 Cd 7.279232 3.875574 8.459484 7.260539 9.184090 32 Cd 8.224522 3.884398 9.566235 5.683676 10.608991 33 Cd 8.051013 5.683414 9.074744 3.891763 10.282330 34 Cd 6.800345 7.269566 7.124652 3.881500 8.280122 35 Cd 9.951261 4.564633 10.721352 7.962557 11.310106 36 Cd 9.566106 7.960475 9.570758 4.570743 10.499474 37 Se 6.422656 6.314920 7.345730 9.050495 7.751808 38 Se 5.822473 9.066028 5.561345 6.322471 6.532274 39 Cd 8.961071 6.814691 9.740173 10.216240 10.043846 40 Se 11.185681 6.990865 11.901144 10.627193 12.259258 41 Cd 8.384772 10.215402 7.960240 6.801293 8.785338 42 Se 10.678728 10.626658 10.332608 6.986427 11.136345 43 Cd 11.377663 4.555271 12.503300 4.553923 13.654630 44 Se 8.476186 6.322067 9.772243 6.325346 10.892108 45 Se 13.090150 6.980205 14.297787 6.985470 15.457314 46 Cd 11.060588 6.810689 12.326229 6.822459 13.466292 11 12 13 14 15 11 H 0.000000 12 Se 4.821556 0.000000 13 O 3.915760 6.801160 0.000000 14 Se 6.207738 4.735142 7.038945 0.000000 15 O 2.837284 6.565977 2.298029 7.975234 0.000000 16 Se 6.497378 4.727779 5.411627 4.752514 6.678401 17 O 3.314194 4.463017 4.564167 7.701614 3.205647 18 Se 9.192953 4.799756 11.476844 6.758249 11.309452 19 H 3.709353 7.530357 2.408913 8.741120 0.984044 20 Se 9.371734 4.794631 10.592581 8.204211 10.465333 21 H 4.078855 5.120956 5.293850 8.641013 3.726309 22 Cd 6.802980 2.692125 7.989011 6.760884 7.766317 23 S 3.115161 4.454601 3.068551 4.069650 3.986022 24 Cd 6.559426 2.695357 9.098455 4.966737 8.840757 25 Se 10.856975 8.172148 10.882111 4.799528 12.233576 26 H 3.082010 4.131651 2.906799 5.952553 2.935368 27 Se 9.995472 6.744282 11.617824 4.802399 12.185877 28 Se 10.328974 6.732769 9.741157 8.205638 10.524725 29 H 1.781745 3.059723 4.568857 5.377205 3.836959 30 Se 11.021256 8.174053 9.897780 6.765804 11.421289 31 Cd 7.410521 4.967152 9.234158 2.686747 9.697835 32 Cd 8.505242 6.734932 8.322909 2.688394 9.757434 33 Cd 8.679222 6.750520 7.317677 4.985651 8.974020 34 Cd 7.806055 4.961160 7.107479 6.772817 7.831685 35 Cd 10.265555 6.476552 12.512217 6.482356 12.615987 36 Cd 10.595124 6.472107 10.839243 9.250226 11.064260 37 Se 6.396284 4.517927 9.279943 4.512941 9.078827 38 Se 6.914662 4.527710 6.890799 7.977058 6.789142 39 Cd 8.949892 6.545494 11.907862 6.536467 11.658475 40 Se 11.296589 8.195110 14.065606 8.191832 13.914494 41 Cd 9.473382 6.557649 9.410903 10.103803 9.274626 42 Se 11.756932 8.203623 11.792162 11.521290 11.766677 43 Cd 11.899417 9.203836 11.111193 6.481092 12.714507 44 Se 8.787035 7.951172 7.331077 4.532116 9.240893 45 Se 13.511925 11.481216 12.185461 8.199502 14.067807 46 Cd 11.402027 10.077901 9.865252 6.550045 11.833251 16 17 18 19 20 16 Se 0.000000 17 O 5.989690 0.000000 18 Se 8.187762 9.045400 0.000000 19 H 7.303929 4.027736 12.284686 0.000000 20 Se 6.749911 7.699843 4.535904 11.341467 0.000000 21 H 6.780450 0.983769 9.501894 4.420637 7.919460 22 Cd 4.964167 5.058872 5.226976 8.645769 2.699318 23 S 3.912896 4.545139 8.765502 4.703434 8.692682 24 Cd 6.746291 6.889188 2.698954 9.817812 5.220182 25 Se 6.741529 11.682087 8.049166 12.931030 9.299652 26 H 4.001752 2.412829 8.907445 3.757815 7.791322 27 Se 8.190077 11.016503 4.757928 13.065800 8.055475 28 Se 4.787929 8.667821 8.047878 11.179618 4.756862 29 H 5.424468 2.767075 7.578261 4.814663 7.602546 30 Se 4.783378 10.626153 9.299966 11.995567 8.058562 31 Cd 6.751622 8.834283 4.989357 10.566741 7.850501 32 Cd 4.970403 9.629645 8.111007 10.406314 9.090957 33 Cd 2.697290 8.645737 9.098176 9.509827 8.134695 34 Cd 2.692783 6.155524 7.849136 8.484237 4.986781 35 Cd 9.230984 10.869798 2.762647 13.568794 7.006042 36 Cd 6.481606 8.543216 6.995990 11.812572 2.757537 37 Se 7.950805 7.963838 4.751735 9.997956 7.968553 38 Se 4.532557 4.334114 7.981412 7.473858 4.753950 39 Cd 10.085191 10.291544 4.529413 12.588388 8.769421 40 Se 11.499501 12.280129 4.614397 14.864684 9.146212 41 Cd 6.536216 6.680752 8.783509 9.892996 4.536668 42 Se 8.193089 9.112269 9.154739 12.409260 4.624200 43 Cd 6.462620 12.188621 9.600668 13.313671 9.606969 44 Se 4.534107 9.702199 10.330401 9.678277 10.338049 45 Se 8.191073 14.038135 12.192624 14.532793 12.202632 46 Cd 6.554619 12.168278 11.659926 12.241963 11.673190 21 22 23 24 25 21 H 0.000000 22 Cd 5.386008 0.000000 23 S 5.523264 6.276855 0.000000 24 Cd 7.467913 4.409364 6.373395 0.000000 25 Se 12.556806 9.076450 8.300872 7.829264 0.000000 26 H 3.333930 5.136391 2.451079 6.669186 9.822771 27 Se 11.786569 8.112199 8.572218 4.971748 4.539963 28 Se 9.075920 4.966026 8.414545 8.100060 8.058747 29 H 3.631163 5.071843 2.904600 5.033470 9.803801 30 Se 11.350824 7.836607 8.222686 9.075511 4.766800 31 Cd 9.663585 7.019757 6.166676 3.680743 5.217127 32 Cd 10.564172 8.087844 5.798997 7.002043 2.704310 33 Cd 9.464108 7.027454 5.720541 8.094922 4.979064 34 Cd 6.651472 3.675891 5.985084 7.015044 8.118868 35 Cd 11.473465 7.527222 9.529588 4.041530 7.004467 36 Cd 8.738037 4.043172 9.401023 7.516961 9.621629 37 Se 8.657080 6.890806 6.423563 2.770575 7.967312 38 Se 4.503458 2.776841 6.240749 6.901976 10.331776 39 Cd 10.888374 8.438250 9.017405 4.044189 8.763794 40 Se 12.830684 9.545450 11.103473 5.518950 9.143912 41 Cd 6.597195 4.058239 8.834677 8.451364 11.656608 42 Se 9.036007 5.531961 10.941028 9.552552 12.206615 43 Cd 13.013897 9.479969 9.039715 9.474354 2.758079 44 Se 10.627858 8.996534 5.708660 8.988560 4.741566 45 Se 14.897509 11.891212 10.484976 11.882270 4.599141 46 Cd 13.066358 10.816623 8.329169 10.803659 4.506828 26 27 28 29 30 26 H 0.000000 27 Se 9.885175 0.000000 28 Se 7.709696 9.302822 0.000000 29 H 2.506574 8.778797 8.819665 0.000000 30 Se 8.773506 8.063138 4.545000 9.828609 0.000000 31 Cd 7.661027 2.702267 9.085861 6.366141 8.114748 32 Cd 7.586177 5.226110 7.857862 7.682030 4.997913 33 Cd 6.527314 7.855775 5.246072 7.719748 2.700474 34 Cd 5.047619 9.094976 2.696613 6.423030 5.227705 35 Cd 10.322718 2.760789 9.620338 8.873526 9.626629 36 Cd 8.318386 9.618959 2.766236 8.923156 7.012735 37 Se 7.491440 4.749557 10.316192 5.455774 10.322786 38 Se 4.382755 10.336738 4.742649 5.545303 7.976870 39 Cd 9.999875 4.520292 11.662865 7.960265 11.668218 40 Se 11.988703 4.608212 12.209161 10.132964 12.215602 41 Cd 7.013507 11.672637 4.491628 8.051858 8.747188 42 Se 9.358811 12.215813 4.596201 10.210538 9.136301 43 Cd 10.205957 6.996567 7.001388 10.820050 2.762075 44 Se 7.363584 7.977096 7.988054 8.257338 4.751589 45 Se 11.854857 9.133616 9.149498 12.679692 4.610243 46 Cd 9.866002 8.760265 8.785911 10.776480 4.529333 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.395973 0.000000 33 Cd 7.021006 3.688517 0.000000 34 Cd 8.099560 7.030008 4.431898 0.000000 35 Cd 4.053448 7.524791 9.513407 9.508710 0.000000 36 Cd 9.503891 9.512795 7.553271 4.058382 9.126340 37 Se 2.775412 6.882004 8.993269 8.988706 4.506243 38 Se 9.003228 9.002732 6.918731 2.772975 10.149768 39 Cd 4.044542 8.425151 10.821383 10.819029 3.339358 40 Se 5.524000 9.537636 11.913237 11.909726 2.680734 41 Cd 10.826530 10.815115 8.439915 4.025700 11.178102 42 Se 11.914660 11.911230 9.558373 5.519057 11.527728 43 Cd 7.512193 4.057752 4.040427 7.523107 9.117439 44 Se 6.892668 2.774807 2.767769 6.913808 10.143685 45 Se 9.530082 5.530066 5.514184 9.550103 11.503297 46 Cd 8.425028 4.047463 4.041810 8.456637 11.157139 36 37 38 39 40 36 Cd 0.000000 37 Se 10.132806 0.000000 38 Se 4.511722 9.041397 0.000000 39 Cd 11.161930 2.639698 10.932515 0.000000 40 Se 11.513602 5.003977 12.224933 2.550598 0.000000 41 Cd 3.334187 10.934963 2.640086 12.451403 13.335012 42 Se 2.681618 12.223159 5.007748 13.331653 13.755496 43 Cd 9.121771 10.125136 10.136900 11.151403 11.505694 44 Se 10.158698 9.038812 9.061551 10.923846 12.217229 45 Se 11.517158 12.205483 12.224337 13.304299 13.727744 46 Cd 11.181184 10.917619 10.947467 12.423275 13.307297 41 42 43 44 45 41 Cd 0.000000 42 Se 2.549442 0.000000 43 Cd 11.138669 11.499089 0.000000 44 Se 10.928122 12.227272 4.503954 0.000000 45 Se 13.299055 13.730151 2.682754 5.003036 0.000000 46 Cd 12.433192 13.324786 3.338892 2.640768 2.548773 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.161780 -0.032486 2.454911 2 6 0 -2.038243 -1.411634 7.148321 3 34 0 0.362909 0.049634 -2.273953 4 6 0 -1.982530 -0.590145 5.861235 5 48 0 -1.818739 1.599432 -2.512364 6 6 0 -2.607258 0.823774 5.961791 7 48 0 2.784507 1.183772 -1.987947 8 6 0 -4.114265 0.798837 6.145474 9 48 0 0.124853 -2.624388 -2.352515 10 8 0 -4.760512 1.561965 6.858456 11 1 0 -2.169828 1.403362 6.777955 12 34 0 -2.360708 1.542618 1.962191 13 8 0 -1.293330 -2.356688 7.431368 14 34 0 2.325407 1.133946 2.505217 15 8 0 -3.073494 -1.007220 7.970711 16 34 0 -0.384988 -2.749966 2.111035 17 8 0 -4.713298 -0.167592 5.347309 18 34 0 -1.694879 4.235022 -1.955115 19 1 0 -3.131437 -1.570668 8.775391 20 34 0 -4.290479 0.532045 -2.309016 21 1 0 -5.691287 -0.172293 5.453682 22 48 0 -4.006461 0.151845 0.348256 23 16 0 -0.178633 -0.469391 5.283912 24 48 0 -1.485358 3.752991 0.692167 25 34 0 4.912500 -0.310619 -1.270448 26 1 0 -2.525041 -1.151153 5.090630 27 34 0 3.014018 3.810546 -1.422208 28 34 0 -2.304166 -3.787368 -2.150986 29 1 0 -2.424970 1.352290 5.015312 30 34 0 2.193023 -4.207584 -1.645282 31 48 0 2.156675 3.424555 1.111213 32 48 0 3.997639 -0.564527 1.261716 33 48 0 1.909145 -3.590632 0.968402 34 48 0 -2.476505 -3.188209 0.472567 35 48 0 0.837344 5.305257 -2.228363 36 48 0 -4.380525 -2.146809 -2.956816 37 34 0 0.319754 5.168395 2.245963 38 34 0 -4.848301 -2.215747 1.530061 39 48 0 0.697437 7.154503 0.548691 40 34 0 1.038051 7.951570 -1.850105 41 48 0 -6.392055 -3.032732 -0.449689 42 34 0 -6.803317 -3.296214 -2.951907 43 48 0 4.646488 -2.973280 -1.938636 44 34 0 4.120802 -3.027279 2.534209 45 34 0 6.788575 -4.506640 -1.431248 46 48 0 5.916932 -4.112631 0.931216 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0093354 0.0091857 0.0066647 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5275.7233613121 Hartrees. Warning! Se atom 3 may be hypervalent but has no d functions. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20060 LenP2D= 49535. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7524 S= 0.5012 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) = -1384.37908198 A.U. after 18 cycles Convg = 0.5608D-08 -V/T = 2.1931 = 0.0000 = 0.0000 = 0.5000 = 0.7524 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7524, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20060 LenP2D= 49535. 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 0.000556824 0.001271222 0.002158166 2 6 -0.002779810 -0.000772185 0.001456383 3 34 0.000510781 -0.000551798 0.003338752 4 6 0.000965655 -0.000448231 -0.001190097 5 48 -0.000264076 0.000346626 -0.001650214 6 6 -0.001255298 -0.001558137 0.002749987 7 48 -0.000370775 0.000327519 -0.001700463 8 6 -0.004376428 -0.001954183 0.002294500 9 48 -0.000418326 0.000218272 -0.001732869 10 8 0.007514271 0.003210579 -0.005406329 11 1 0.000724591 -0.000393970 -0.000404799 12 34 0.000775482 0.000150535 -0.000903564 13 8 0.001269930 -0.000365883 -0.000066485 14 34 -0.000431459 0.000722101 -0.000219916 15 8 0.000476686 0.000425626 0.000489343 16 34 -0.000604788 -0.000708415 -0.001315120 17 8 -0.001850756 -0.000279149 0.000507503 18 34 -0.000457250 -0.000131839 0.000381434 19 1 0.000129374 0.000043642 -0.000719336 20 34 -0.000495218 -0.000128421 0.000371607 21 1 -0.000074946 0.000722298 0.000163896 22 48 -0.000062326 -0.000697558 -0.000388644 23 16 -0.000005105 -0.000473645 -0.000164404 24 48 -0.000040078 0.000947111 -0.000032018 25 34 0.000558486 -0.000605206 0.000289938 26 1 -0.000797709 -0.000030143 0.000011410 27 34 0.000482853 -0.000561595 0.000286205 28 34 0.000337395 0.000548739 0.000501562 29 1 -0.000097441 0.000714812 -0.000202579 30 34 0.000738660 0.000326411 0.000284095 31 48 0.000570594 0.000257341 -0.000014157 32 48 -0.000671626 -0.000395615 0.000067622 33 48 -0.001259081 0.000735013 -0.000072717 34 48 0.000755755 -0.000521070 -0.000353383 35 48 0.000005220 0.000397297 -0.000183824 36 48 -0.000100308 -0.000297321 -0.000305721 37 34 -0.000535572 -0.001005547 -0.000067548 38 34 -0.000565867 0.000918240 0.000193612 39 48 0.000191660 -0.000136868 0.000953236 40 34 0.000050683 0.000098698 -0.000381125 41 48 0.000279318 -0.000194101 0.000946116 42 34 0.000038984 -0.000011344 -0.000325427 43 48 -0.000814152 0.000189663 -0.000196476 44 34 0.001273982 -0.000115121 -0.000048710 45 34 -0.000088228 -0.000038255 -0.000036711 46 48 0.000209441 -0.000196142 0.000637271 ------------------------------------------------------------------- Cartesian Forces: Max 0.007514271 RMS 0.001227453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009707426 RMS 0.000648764 Search for a local minimum. Step number 10 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -3.41D-03 DEPred=-3.48D-03 R= 9.80D-01 SS= 1.41D+00 RLast= 4.74D-01 DXNew= 4.1428D+00 1.4210D+00 Trust test= 9.80D-01 RLast= 4.74D-01 DXMaxT set to 2.46D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00231 0.00268 0.00293 0.00300 Eigenvalues --- 0.00514 0.00673 0.00930 0.00938 0.01130 Eigenvalues --- 0.01171 0.01197 0.01281 0.01312 0.01405 Eigenvalues --- 0.01551 0.01732 0.01740 0.01822 0.02077 Eigenvalues --- 0.02080 0.02823 0.03034 0.03076 0.03331 Eigenvalues --- 0.03999 0.04078 0.04115 0.04232 0.04255 Eigenvalues --- 0.04299 0.04593 0.04747 0.04789 0.05041 Eigenvalues --- 0.05196 0.05273 0.05477 0.05808 0.06580 Eigenvalues --- 0.06626 0.07198 0.07393 0.07556 0.07557 Eigenvalues --- 0.07606 0.07888 0.07983 0.08142 0.08187 Eigenvalues --- 0.08278 0.08291 0.08482 0.08516 0.08532 Eigenvalues --- 0.08653 0.08741 0.08829 0.08949 0.08950 Eigenvalues --- 0.08986 0.09119 0.09218 0.09282 0.09320 Eigenvalues --- 0.09342 0.09367 0.09464 0.09507 0.09563 Eigenvalues --- 0.09617 0.09635 0.09655 0.09737 0.10064 Eigenvalues --- 0.10196 0.10325 0.10361 0.10493 0.10511 Eigenvalues --- 0.10566 0.10783 0.10837 0.11126 0.11144 Eigenvalues --- 0.11392 0.11776 0.11867 0.12263 0.12293 Eigenvalues --- 0.12476 0.12665 0.12853 0.12912 0.13049 Eigenvalues --- 0.13305 0.13344 0.13967 0.14066 0.14960 Eigenvalues --- 0.15007 0.15097 0.15209 0.15289 0.15312 Eigenvalues --- 0.15972 0.16051 0.17733 0.17778 0.18820 Eigenvalues --- 0.19613 0.19625 0.20471 0.22228 0.24272 Eigenvalues --- 0.24887 0.25229 0.26643 0.27110 0.27610 Eigenvalues --- 0.28680 0.28941 0.36855 0.37200 0.37275 Eigenvalues --- 0.37340 0.40928 0.41282 0.44937 0.55299 Eigenvalues --- 0.55483 0.70522 RFO step: Lambda=-2.99192342D-03 EMin= 2.24494161D-03 Quartic linear search produced a step of 0.35625. Iteration 1 RMS(Cart)= 0.05563193 RMS(Int)= 0.00215173 Iteration 2 RMS(Cart)= 0.00269676 RMS(Int)= 0.00113286 Iteration 3 RMS(Cart)= 0.00000890 RMS(Int)= 0.00113285 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.19555 0.00044 -0.00068 0.00421 0.00262 5.19817 R2 5.19217 0.00054 -0.00045 0.00481 0.00340 5.19558 R3 5.19340 0.00063 -0.00013 0.00714 0.00610 5.19950 R4 5.40951 0.00038 0.00570 0.01423 0.01993 5.42943 R5 2.88735 -0.00042 0.00516 -0.00501 0.00015 2.88750 R6 2.33604 -0.00114 -0.00548 -0.00306 -0.00854 2.32750 R7 2.61276 0.00055 -0.00147 0.00189 0.00042 2.61319 R8 5.07711 -0.00024 -0.00388 -0.00239 -0.00335 5.07376 R9 5.08199 -0.00018 -0.00287 -0.00123 -0.00119 5.08080 R10 5.07533 -0.00009 -0.00281 -0.00073 -0.00061 5.07472 R11 2.92729 0.00076 0.00247 0.00024 0.00271 2.92999 R12 3.58646 0.00044 -0.00250 -0.00033 -0.00283 3.58364 R13 2.07257 -0.00014 0.00064 -0.00102 -0.00038 2.07220 R14 5.09603 -0.00007 -0.00277 -0.00322 -0.00549 5.09054 R15 5.10232 -0.00015 -0.00278 -0.00304 -0.00532 5.09699 R16 2.86929 0.00097 0.00381 0.00148 0.00529 2.87458 R17 2.06438 -0.00019 0.00008 -0.00086 -0.00078 2.06360 R18 2.07731 -0.00001 0.00169 -0.00014 0.00155 2.07885 R19 5.09749 -0.00021 -0.00372 -0.00394 -0.00719 5.09030 R20 5.09619 -0.00004 -0.00245 -0.00198 -0.00394 5.09226 R21 2.32086 0.00971 -0.00715 0.01941 0.01226 2.33312 R22 2.62522 -0.00022 -0.00131 -0.00280 -0.00411 2.62111 R23 5.10340 -0.00019 -0.00281 -0.00297 -0.00527 5.09814 R24 5.10017 -0.00025 -0.00378 -0.00443 -0.00768 5.09249 R25 5.08738 0.00020 0.00216 0.00526 0.00706 5.09444 R26 5.09349 0.00023 0.00223 0.00471 0.00660 5.10009 R27 5.07722 0.00022 0.00125 0.00339 0.00431 5.08152 R28 5.08033 0.00020 0.00243 0.00435 0.00644 5.08677 R29 1.85957 0.00054 0.00132 0.00078 0.00210 1.86167 R30 5.09714 0.00048 0.00315 0.00664 0.00944 5.10658 R31 5.08862 0.00033 0.00189 0.00483 0.00635 5.09497 R32 1.85905 -0.00050 0.00030 -0.00114 -0.00084 1.85821 R33 5.10028 0.00012 -0.00355 -0.00273 -0.00640 5.09388 R34 5.22065 -0.00022 -0.00261 -0.00482 -0.00850 5.21214 R35 5.10097 -0.00005 -0.00351 -0.00253 -0.00617 5.09480 R36 5.21099 -0.00015 -0.00269 -0.00511 -0.00885 5.20214 R37 5.24747 -0.00047 -0.00377 -0.00664 -0.01039 5.23708 R38 5.23563 -0.00071 -0.00433 -0.00851 -0.01277 5.22285 R39 5.11041 -0.00014 -0.00357 -0.00339 -0.00710 5.10330 R40 5.21201 -0.00013 -0.00167 -0.00327 -0.00600 5.20601 R41 5.10654 0.00002 -0.00347 -0.00305 -0.00663 5.09991 R42 5.21713 -0.00029 -0.00307 -0.00546 -0.00960 5.20753 R43 5.09586 -0.00001 -0.00365 -0.00380 -0.00758 5.08828 R44 5.22743 -0.00023 -0.00293 -0.00563 -0.00960 5.21783 R45 5.10316 0.00007 -0.00349 -0.00364 -0.00725 5.09591 R46 5.21956 -0.00007 -0.00168 -0.00294 -0.00568 5.21389 R47 5.24477 -0.00039 -0.00308 -0.00587 -0.00891 5.23586 R48 5.24363 -0.00043 -0.00381 -0.00719 -0.01097 5.23266 R49 5.23033 -0.00088 -0.00501 -0.01065 -0.01560 5.21473 R50 5.24016 -0.00051 -0.00330 -0.00615 -0.00944 5.23072 R51 6.31047 -0.00042 0.00595 0.00963 0.01559 6.32606 R52 5.06585 0.00013 -0.00135 0.00024 -0.00113 5.06473 R53 6.30070 -0.00044 0.00640 0.01022 0.01664 6.31734 R54 5.06752 0.00013 -0.00149 0.00010 -0.00140 5.06613 R55 4.98831 0.00051 0.00151 0.00420 0.00574 4.99405 R56 4.98904 0.00055 0.00265 0.00593 0.00862 4.99766 R57 4.81993 -0.00027 -0.00015 -0.00279 -0.00292 4.81701 R58 4.81775 -0.00024 -0.00048 -0.00223 -0.00268 4.81506 R59 5.06967 0.00003 -0.00251 -0.00139 -0.00391 5.06576 R60 6.30959 -0.00050 0.00521 0.00823 0.01345 6.32304 R61 4.99033 0.00047 0.00314 0.00441 0.00759 4.99792 R62 4.81648 0.00006 -0.00060 0.00021 -0.00036 4.81612 A1 2.07609 0.00012 0.00202 0.00425 0.00582 2.08191 A2 2.07043 0.00009 0.00151 0.00263 0.00350 2.07393 A3 1.83365 -0.00015 -0.00572 -0.00675 -0.01237 1.82129 A4 2.08931 -0.00003 0.00166 0.00261 0.00378 2.09309 A5 1.62285 0.00114 0.00125 0.01026 0.01180 1.63465 A6 1.54305 -0.00161 -0.01038 -0.03285 -0.04312 1.49994 A7 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-0.00370 -0.00782 -0.01140 -1.50875 D131 3.12284 -0.00007 -0.00162 -0.00376 -0.00531 3.11753 D132 1.36612 -0.00015 -0.00407 -0.00928 -0.01332 1.35280 D133 -0.29687 -0.00008 -0.00200 -0.00522 -0.00722 -0.30409 D134 1.50141 0.00013 0.00320 0.00692 0.01002 1.51143 D135 -3.10814 0.00004 0.00115 0.00305 0.00413 -3.10401 D136 -1.36239 0.00023 0.00435 0.00999 0.01434 -1.34805 D137 0.31125 0.00015 0.00230 0.00612 0.00845 0.31971 D138 -0.42893 0.00006 -0.00015 -0.00038 -0.00205 -0.43098 D139 2.38723 0.00011 -0.00109 -0.00108 -0.00368 2.38355 D140 -2.41149 -0.00026 -0.00064 -0.00409 -0.00514 -2.41663 D141 0.40466 -0.00021 -0.00158 -0.00479 -0.00676 0.39790 D142 -0.68731 0.00000 -0.00080 -0.00106 -0.00186 -0.68918 D143 3.06505 0.00010 0.00302 0.00524 0.00808 3.07313 D144 -2.41515 0.00013 0.00194 0.00338 0.00507 -2.41008 D145 0.96567 0.00008 -0.00042 0.00166 0.00183 0.96750 D146 -1.56516 0.00018 0.00340 0.00796 0.01177 -1.55338 D147 -0.76217 0.00021 0.00232 0.00609 0.00876 -0.75340 D148 0.43147 -0.00007 -0.00011 -0.00042 0.00099 0.43246 D149 -2.38181 -0.00012 0.00127 0.00132 0.00411 -2.37770 D150 2.41852 0.00021 0.00021 0.00269 0.00332 2.42183 D151 -0.39476 0.00016 0.00159 0.00443 0.00644 -0.38833 D152 0.67239 0.00006 0.00092 0.00213 0.00305 0.67544 D153 2.40156 -0.00003 -0.00174 -0.00239 -0.00389 2.39767 D154 -3.07656 -0.00009 -0.00288 -0.00519 -0.00788 -3.08444 D155 -0.97612 -0.00006 0.00033 -0.00104 -0.00133 -0.97745 D156 0.75305 -0.00015 -0.00233 -0.00556 -0.00827 0.74479 D157 1.55812 -0.00021 -0.00348 -0.00836 -0.01227 1.54585 D158 -0.42349 0.00001 0.00092 0.00344 0.00282 -0.42068 D159 2.38764 -0.00005 -0.00156 -0.00318 -0.00628 2.38136 D160 -2.41014 -0.00018 0.00071 0.00083 0.00113 -2.40901 D161 0.40099 -0.00023 -0.00176 -0.00579 -0.00796 0.39303 D162 -0.68403 -0.00012 -0.00091 -0.00169 -0.00262 -0.68664 D163 -2.41358 0.00000 0.00191 0.00330 0.00494 -2.40864 D164 3.06766 0.00003 0.00296 0.00541 0.00817 3.07583 D165 0.96979 0.00005 -0.00035 0.00144 0.00170 0.97148 D166 -0.75977 0.00017 0.00247 0.00643 0.00925 -0.75051 D167 -1.56171 0.00020 0.00352 0.00854 0.01248 -1.54923 D168 0.43004 0.00007 -0.00036 -0.00213 -0.00094 0.42910 D169 -2.37868 0.00012 0.00186 0.00504 0.00843 -2.37026 D170 2.40848 0.00026 -0.00012 0.00071 0.00104 2.40952 D171 -0.40025 0.00031 0.00210 0.00787 0.01041 -0.38984 D172 0.68495 0.00006 0.00070 0.00038 0.00113 0.68608 D173 -3.06919 0.00002 -0.00321 -0.00573 -0.00872 -3.07791 D174 2.40716 0.00000 -0.00164 -0.00325 -0.00460 2.40255 D175 -0.96867 -0.00018 0.00006 -0.00358 -0.00411 -0.97278 D176 1.56038 -0.00021 -0.00386 -0.00969 -0.01396 1.54642 D177 0.75355 -0.00024 -0.00229 -0.00721 -0.00985 0.74370 D178 -1.50565 -0.00013 -0.00356 -0.00802 -0.01149 -1.51713 D179 3.10182 0.00002 -0.00069 -0.00255 -0.00317 3.09865 D180 1.35206 -0.00015 -0.00438 -0.00872 -0.01313 1.33893 D181 -0.32365 0.00000 -0.00151 -0.00325 -0.00482 -0.32847 D182 1.50144 0.00015 0.00383 0.00920 0.01293 1.51437 D183 -3.10625 0.00003 0.00083 0.00332 0.00407 -3.10218 D184 -1.35629 0.00011 0.00423 0.00887 0.01311 -1.34318 D185 0.31920 0.00000 0.00123 0.00299 0.00425 0.32345 D186 -1.48694 -0.00017 -0.00270 -0.00474 -0.00733 -1.49428 D187 3.12057 -0.00004 -0.00065 -0.00092 -0.00150 3.11907 D188 1.36079 -0.00031 -0.00453 -0.01127 -0.01582 1.34497 D189 -0.31489 -0.00018 -0.00249 -0.00744 -0.00998 -0.32487 D190 1.49542 0.00006 0.00237 0.00342 0.00568 1.50110 D191 -3.10627 -0.00003 -0.00043 -0.00154 -0.00205 -3.10832 D192 -1.35660 0.00017 0.00431 0.00910 0.01342 -1.34318 D193 0.32489 0.00007 0.00152 0.00414 0.00569 0.33058 D194 1.04262 -0.00010 0.00007 -0.00084 -0.00135 1.04126 D195 -1.04797 0.00018 0.00087 0.00256 0.00401 -1.04395 D196 -1.02880 0.00006 -0.00039 -0.00016 0.00002 -1.02878 D197 1.05969 -0.00018 -0.00111 -0.00312 -0.00484 1.05486 D198 -0.72669 -0.00007 -0.00068 -0.00188 -0.00217 -0.72886 D199 -0.72311 0.00002 -0.00205 -0.00332 -0.00499 -0.72811 D200 0.73686 -0.00008 -0.00022 -0.00057 -0.00115 0.73571 D201 0.74044 0.00001 -0.00159 -0.00201 -0.00398 0.73647 D202 0.71192 0.00008 0.00082 0.00234 0.00276 0.71468 D203 0.69554 0.00004 0.00317 0.00647 0.00926 0.70479 D204 -0.74749 0.00004 0.00048 0.00085 0.00170 -0.74578 D205 -0.76387 0.00000 0.00284 0.00497 0.00820 -0.75567 D206 1.05400 -0.00022 -0.00114 -0.00312 -0.00484 1.04916 D207 -1.04426 0.00017 0.00003 0.00131 0.00193 -1.04233 D208 -0.73950 0.00009 0.00035 0.00086 0.00156 -0.73793 D209 -0.74856 0.00000 0.00199 0.00258 0.00494 -0.74362 D210 0.72905 0.00008 0.00087 0.00246 0.00294 0.73200 D211 0.72000 -0.00001 0.00251 0.00418 0.00632 0.72632 Item Value Threshold Converged? Maximum Force 0.009707 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.435040 0.001800 NO RMS Displacement 0.055783 0.001200 NO Predicted change in Energy=-1.879586D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.048130 0.538688 -3.933547 2 6 0 -5.260824 -0.716281 -9.006856 3 34 0 -4.559857 -0.270916 0.896924 4 6 0 -4.577177 -0.247920 -7.723092 5 48 0 -1.912526 -0.245857 0.449942 6 6 0 -3.273556 0.568007 -7.920185 7 48 0 -5.862680 2.059002 1.217785 8 6 0 -2.117686 -0.247842 -8.479017 9 48 0 -5.954681 -2.523773 0.460335 10 8 0 -1.206652 0.181239 -9.193316 11 1 0 -3.424220 1.425875 -8.578857 12 34 0 -2.298386 0.485232 -3.985424 13 8 0 -6.423800 -1.110647 -9.101485 14 34 0 -6.334699 2.857528 -3.207729 15 8 0 -4.405286 -0.657015 -10.091654 16 34 0 -6.422006 -1.845138 -3.952477 17 8 0 -2.157811 -1.555299 -8.017716 18 34 0 -0.552003 2.065034 0.194378 19 1 0 -4.836067 -0.989955 -10.912695 20 34 0 -0.634647 -2.404140 -0.541922 21 1 0 -1.393881 -2.078382 -8.348956 22 48 0 -1.544761 -1.921727 -3.033442 23 16 0 -5.808303 0.763939 -6.695122 24 48 0 -1.461543 2.433832 -2.316160 25 34 0 -8.544124 2.196651 1.001539 26 1 0 -4.336921 -1.144327 -7.138992 27 34 0 -4.591599 4.423466 0.983032 28 34 0 -4.764572 -4.736517 -0.522330 29 1 0 -2.944812 0.938984 -6.938104 30 34 0 -8.639408 -2.492676 0.229296 31 48 0 -4.596529 4.260688 -1.710807 32 48 0 -8.430040 2.104486 -1.695026 33 48 0 -8.527480 -1.531709 -2.287821 34 48 0 -4.740060 -3.735720 -3.021913 35 48 0 -1.857541 4.240869 1.275438 36 48 0 -2.023820 -4.754240 -0.187746 37 34 0 -2.334656 4.912414 -3.172299 38 34 0 -2.497016 -3.980857 -4.625150 39 48 0 -1.152568 6.306004 -1.263206 40 34 0 -0.522733 6.563516 1.193349 41 48 0 -1.405506 -5.955560 -3.245540 42 34 0 -0.798182 -6.995843 -1.000236 43 48 0 -9.792887 -0.237769 1.323529 44 34 0 -10.189599 0.508674 -3.117954 45 34 0 -12.472459 -0.169401 1.287573 46 48 0 -11.965307 0.233382 -1.177345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.230550 0.000000 3 Se 4.922126 9.938539 0.000000 4 C 3.898871 1.528001 8.620064 0.000000 5 Cd 5.446329 10.043079 2.684917 8.596444 0.000000 6 C 4.363858 2.603744 8.949848 1.550486 8.519026 7 Cd 5.432409 10.611678 2.688646 9.322751 4.637421 8 C 5.465110 3.221392 9.688808 2.573036 8.931316 9 Cd 5.432007 9.663135 2.685425 8.604970 4.639830 10 O 6.523028 4.156516 10.642432 3.702185 9.678486 11 H 5.000308 2.853967 9.693255 2.205273 9.305864 12 Se 2.750753 5.952685 5.433538 4.438531 4.511746 13 O 5.596459 1.231662 10.205274 2.460545 10.598548 14 Se 2.749380 6.896028 5.457600 5.755102 6.524199 15 O 6.305968 1.382839 10.996445 2.409770 10.840117 16 Se 2.751458 5.307486 5.427934 4.491329 6.501876 17 O 5.423943 3.363190 9.321495 2.765751 8.571816 18 Se 6.291634 10.703804 4.691815 9.178132 2.693799 19 H 7.147743 1.971684 11.834712 3.284997 11.756287 20 Se 6.296205 9.793135 4.693420 8.471248 2.697213 21 H 6.300669 4.152277 9.938643 3.725006 9.002652 22 Cd 4.374634 7.137500 5.221470 5.830094 3.883008 23 S 2.873133 2.799089 7.763292 1.896379 8.200530 24 Cd 4.367050 8.314034 5.219111 6.792193 3.877555 25 Se 6.271036 10.928550 4.687667 9.890995 7.088596 26 H 3.689611 2.127378 8.086315 1.096559 8.017284 27 Se 6.282727 11.254453 4.695279 9.880214 5.409639 28 Se 6.288449 9.401901 4.690179 8.487260 5.407911 29 H 3.689383 3.519027 8.090729 2.165539 7.553323 30 Se 6.278192 9.993843 4.693046 9.207666 7.095619 31 Cd 4.358646 8.856852 5.228484 7.515017 5.672888 32 Cd 4.347414 8.453609 5.228677 7.530999 7.252792 33 Cd 4.370450 7.515410 5.241587 6.840700 7.273677 34 Cd 4.381387 6.723671 5.233987 5.855969 5.676959 35 Cd 7.142796 11.911392 5.272760 10.417255 4.562366 36 Cd 7.154898 10.225459 5.263856 9.143740 4.554618 37 Se 5.203068 8.618975 6.955358 7.236550 6.317166 38 Se 5.235722 6.123353 6.965075 5.278176 6.328381 39 Cd 7.454399 11.231846 7.715676 9.818960 6.814639 40 Se 9.113882 13.397355 7.943280 11.930511 6.989402 41 Cd 7.477789 8.689436 7.708768 7.917394 6.820144 42 Se 9.134305 11.110987 7.935619 10.247539 6.993360 43 Cd 7.124076 11.290944 5.250495 10.442466 7.928639 44 Se 5.205842 7.776407 6.958520 7.299247 9.044840 45 Se 9.103963 12.581018 7.922890 11.980556 10.593378 46 Cd 7.452328 10.351483 7.706984 9.882455 10.194908 6 7 8 9 10 6 C 0.000000 7 Cd 9.614006 0.000000 8 C 1.521163 10.647745 0.000000 9 Cd 9.326342 4.645860 9.990716 0.000000 10 O 2.458159 11.558356 1.234633 11.092964 0.000000 11 H 1.092010 10.115390 2.125637 10.183808 2.616160 12 Se 4.054646 6.500332 4.556581 6.495182 5.329769 13 O 3.759971 10.809665 4.435596 9.677056 5.375503 14 Se 6.067928 4.521683 7.430545 6.523611 8.323860 15 O 2.738022 11.721951 2.828627 10.827275 3.426505 16 Se 5.610589 6.502827 6.447331 4.489081 7.666323 17 O 2.400589 10.586958 1.387029 9.339781 2.302673 18 Se 8.688733 5.408390 9.112000 7.093434 9.597190 19 H 3.718037 12.549845 3.723320 11.530382 4.183373 20 Se 8.380709 7.095670 8.357422 5.414942 9.047541 21 H 3.274202 11.340663 1.972736 9.929898 2.419481 22 Cd 5.750458 7.250072 5.725768 5.658297 6.517732 23 S 2.822076 8.018368 4.222160 7.875978 5.268369 24 Cd 6.178171 5.656789 6.752978 7.243967 7.241162 25 Se 10.489449 2.693669 11.711345 5.411147 12.721457 26 H 2.161734 9.078820 2.743055 7.891121 3.971895 27 Se 9.791275 2.694707 10.838437 7.098966 11.533100 28 Se 9.224389 7.100205 9.511207 2.697819 10.584380 29 H 1.100082 8.734238 2.113553 8.705567 2.946415 30 Se 10.226152 5.422647 11.108863 2.694829 12.295580 31 Cd 7.344558 3.876495 8.501774 7.251713 9.171756 32 Cd 8.228165 3.883024 9.560428 5.673955 10.587755 33 Cd 7.983486 5.681869 9.003592 3.893051 10.208554 34 Cd 6.683246 7.267332 6.987283 3.882032 8.118729 35 Cd 10.002725 4.561251 10.740838 7.950556 11.247181 36 Cd 9.469887 7.945604 9.437245 4.565815 10.301796 37 Se 6.503678 6.313616 7.405172 9.033133 7.740094 38 Se 5.670312 9.052484 5.378809 6.319866 6.313179 39 Cd 9.040939 6.810103 9.795523 10.197835 10.020095 40 Se 11.250318 6.986149 11.937049 10.612360 12.209996 41 Cd 8.240076 10.199062 7.776537 6.797475 8.548444 42 Se 10.546326 10.609381 10.159171 6.980126 10.899720 43 Cd 11.340071 4.553336 12.449848 4.550027 13.583189 44 Se 8.420011 6.318574 9.719521 6.319368 10.849450 45 Se 13.036349 6.975660 14.234245 6.979170 15.391244 46 Cd 11.005653 6.805263 12.268725 6.812601 13.416675 11 12 13 14 15 11 H 0.000000 12 Se 4.822026 0.000000 13 O 3.962898 6.763132 0.000000 14 Se 6.274514 4.745990 7.105682 0.000000 15 O 2.754900 6.559710 2.293603 7.966371 0.000000 16 Se 6.410120 4.736661 5.201131 4.762074 6.570258 17 O 3.287259 4.521383 4.423905 7.749543 3.187362 18 Se 9.253529 4.797538 11.444475 6.755882 11.316350 19 H 3.643673 7.523502 2.411626 8.741598 0.985155 20 Se 9.329687 4.793142 10.414103 8.202578 10.414775 21 H 4.056471 5.141076 5.177151 8.672204 3.758436 22 Cd 6.744660 2.695862 7.828411 6.768689 7.720133 23 S 3.109737 4.442933 3.111831 4.101478 3.940050 24 Cd 6.639989 2.698850 9.122936 4.972129 8.870021 25 Se 10.889972 8.173616 10.839977 4.799610 12.179176 26 H 3.084181 4.093418 2.864887 5.954896 2.993386 27 Se 10.088510 6.741963 11.648212 4.801357 12.185838 28 Se 10.231287 6.733629 9.460543 8.206472 10.408812 29 H 1.777348 3.056481 4.580891 5.393315 3.824274 30 Se 10.960692 8.175595 9.689293 6.763837 11.305726 31 Cd 7.522006 4.970856 9.317311 2.689027 9.719000 32 Cd 8.538493 6.742780 8.319718 2.691801 9.712254 33 Cd 8.623670 6.763987 7.143443 4.991985 8.868899 34 Cd 7.697605 4.970570 6.832802 6.785891 7.718273 35 Cd 10.367536 6.478875 12.536746 6.485165 12.636893 36 Cd 10.515022 6.476868 10.587272 9.254349 10.979345 37 Se 6.524873 4.501380 9.389015 4.497128 9.120500 38 Se 6.761972 4.516044 6.610244 7.968714 6.676233 39 Cd 9.082665 6.527232 12.009630 6.521322 11.704926 40 Se 11.415340 8.180352 14.131489 8.178190 13.948533 41 Cd 9.327651 6.544347 9.107609 10.097965 9.162016 42 Se 11.630000 8.193195 11.485353 11.515857 11.655291 43 Cd 11.890537 9.212777 10.990614 6.486310 12.629664 44 Se 8.742600 7.938784 7.253006 4.515022 9.135075 45 Se 13.481912 11.478014 12.058389 8.187926 13.957215 46 Cd 11.364619 10.069663 9.762516 6.535468 11.722270 16 17 18 19 20 16 Se 0.000000 17 O 5.898604 0.000000 18 Se 8.181857 9.117232 0.000000 19 H 7.189657 3.984165 12.290372 0.000000 20 Se 6.740763 7.676461 4.530175 11.278510 0.000000 21 H 6.683223 0.983323 9.532325 4.427875 7.850627 22 Cd 4.963668 5.035185 5.224811 8.589733 2.696053 23 S 3.834842 4.522633 8.762804 4.670044 8.640909 24 Cd 6.752282 6.993260 2.695566 9.849373 5.218970 25 Se 6.736596 11.670865 8.033855 12.878397 9.279514 26 H 3.872027 2.385283 8.854598 3.809700 7.669113 27 Se 8.185660 11.076209 4.743681 13.071848 8.037360 28 Se 4.782579 8.549629 8.032466 11.045429 4.743063 29 H 5.362479 2.829555 7.606959 4.805728 7.577895 30 Se 4.777384 10.531048 9.283321 11.868762 8.042314 31 Cd 6.755632 8.919089 4.980845 10.597234 7.841093 32 Cd 4.972708 9.628670 8.101535 10.366177 9.078850 33 Cd 2.702284 8.567668 9.094289 9.397259 8.130567 34 Cd 2.696143 6.031608 7.844303 8.355410 4.977738 35 Cd 9.230652 10.956662 2.758147 13.593518 6.996744 36 Cd 6.479205 8.459291 6.986756 11.709103 2.752855 37 Se 7.935970 8.083356 4.756042 10.050311 7.958698 38 Se 4.518775 4.184244 7.972686 7.345058 4.756806 39 Cd 10.071756 10.413164 4.524495 12.645624 8.755291 40 Se 11.488534 12.386781 4.608160 14.906914 9.134689 41 Cd 6.523848 6.534671 8.768776 9.757625 4.529498 42 Se 8.177583 8.982935 9.142603 12.273224 4.617415 43 Cd 6.463955 12.136273 9.590194 13.223503 9.594084 44 Se 4.520135 9.632096 10.309076 9.574141 10.315887 45 Se 8.177665 13.960698 12.177234 14.416460 12.185028 46 Cd 6.538333 12.090370 11.640450 12.128464 11.650929 21 22 23 24 25 21 H 0.000000 22 Cd 5.319962 0.000000 23 S 5.504642 6.228843 0.000000 24 Cd 7.533876 4.415009 6.392040 0.000000 25 Se 12.523324 9.068251 8.293128 7.824726 0.000000 26 H 3.316317 5.025539 2.450197 6.658132 9.753509 27 Se 11.814627 8.104119 8.592237 4.963926 4.536684 28 Se 8.926551 4.959426 8.333531 8.095784 8.042139 29 H 3.674288 5.038869 2.879108 5.079077 9.796528 30 Se 11.236356 7.829779 8.158936 9.070367 4.753443 31 Cd 9.721409 7.020320 6.207982 3.678586 5.215418 32 Cd 10.548872 8.087571 5.802717 7.003872 2.700551 33 Cd 9.376803 7.033237 5.664646 8.102702 4.972005 34 Cd 6.505465 3.674322 5.905974 7.022117 8.114930 35 Cd 11.522885 7.526079 9.551303 4.040022 6.997446 36 Cd 8.611758 4.043589 9.333731 7.517624 9.604356 37 Se 8.749518 6.881039 6.456497 2.763815 7.959510 38 Se 4.324702 2.771343 6.145120 6.895786 10.314492 39 Cd 10.980165 8.425147 9.049644 4.024661 8.755054 40 Se 12.903367 9.534655 11.126559 5.500210 9.135044 41 Cd 6.409173 4.041805 8.742763 8.440899 11.638560 42 Se 8.862277 5.517061 10.851140 9.544132 12.186413 43 Cd 12.941720 9.478950 9.009944 9.476080 2.754902 44 Se 10.555609 8.980378 5.661894 8.973743 4.746269 45 Se 14.806816 11.880925 10.440570 11.874510 4.594761 46 Cd 12.981961 10.801730 8.284687 10.792032 4.506268 26 27 28 29 30 26 H 0.000000 27 Se 9.850504 0.000000 28 Se 7.541016 9.284466 0.000000 29 H 2.513664 8.808967 8.756996 0.000000 30 Se 8.638350 8.048968 4.540277 9.776314 0.000000 31 Cd 7.664644 2.698757 9.076916 6.409876 8.106589 32 Cd 7.546202 5.223340 7.849216 7.676977 4.988060 33 Cd 6.422204 7.851989 5.248545 7.674349 2.696639 34 Cd 4.881412 9.090321 2.692602 6.357069 5.226895 35 Cd 10.293216 2.755707 9.606054 8.918906 9.613988 36 Cd 8.167112 9.601796 2.761156 8.878533 7.003899 37 Se 7.511845 4.753908 10.297023 5.508332 10.303208 38 Se 4.213141 10.318508 4.748259 5.454825 7.969272 39 Cd 10.008615 4.518459 11.641853 8.013832 11.648909 40 Se 11.974421 4.602144 12.191288 10.179506 12.199361 41 Cd 6.848367 11.651445 4.492801 7.971150 8.740445 42 Se 9.189518 12.195244 4.589684 10.140403 9.125518 43 Cd 10.109583 6.992599 6.994990 10.795159 2.759070 44 Se 7.290747 7.967513 7.979987 8.201563 4.755551 45 Se 11.753487 9.126615 9.140340 12.635914 4.605414 46 Cd 9.779141 8.751891 8.773797 10.726302 4.524559 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.398325 0.000000 33 Cd 7.024043 3.685487 0.000000 34 Cd 8.104452 7.034528 4.443096 0.000000 35 Cd 4.052174 7.522336 9.513546 9.508003 0.000000 36 Cd 9.497761 9.505455 7.555965 4.055594 9.114853 37 Se 2.770700 6.871718 8.981096 8.977684 4.523381 38 Se 8.990240 8.989872 6.915774 2.767979 10.140150 39 Cd 4.030450 8.414322 10.810592 10.807376 3.347609 40 Se 5.507536 9.526341 11.904923 11.900779 2.680138 41 Cd 10.812481 10.803357 8.438613 4.012100 11.162918 42 Se 11.901337 11.897226 9.552836 5.500362 11.513671 43 Cd 7.513019 4.056499 4.039478 7.526592 9.112093 44 Se 6.880414 2.769005 2.759515 6.908080 10.131849 45 Se 9.520832 5.514310 5.495652 9.543599 11.494656 46 Cd 8.414432 4.033254 4.020866 8.447508 11.146437 36 37 38 39 40 36 Cd 0.000000 37 Se 10.121678 0.000000 38 Se 4.529082 9.012625 0.000000 39 Cd 11.146511 2.642737 10.905490 0.000000 40 Se 11.500100 5.006804 12.203955 2.549053 0.000000 41 Cd 3.342990 10.907866 2.644649 12.423348 13.312035 42 Se 2.680879 12.201852 5.011604 13.309165 13.738409 43 Cd 9.112677 10.117414 10.130510 11.143037 11.498269 44 Se 10.147133 9.005332 9.033458 10.895735 12.194127 45 Se 11.505276 12.185662 12.206431 13.288238 13.716304 46 Cd 11.166416 10.891402 10.922258 12.401590 13.289970 41 42 43 44 45 41 Cd 0.000000 42 Se 2.548022 0.000000 43 Cd 11.131832 11.488088 0.000000 44 Se 10.907010 12.206605 4.521208 0.000000 45 Se 13.285563 13.715798 2.680684 5.007984 0.000000 46 Cd 12.413292 13.304050 3.346007 2.644785 2.548580 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.161032 -0.031804 2.427157 2 6 0 -2.219589 -1.550953 6.989303 3 34 0 0.397719 0.058773 -2.462313 4 6 0 -2.082869 -0.650206 5.762621 5 48 0 -1.707459 1.724967 -2.490650 6 6 0 -2.637182 0.788611 5.925564 7 48 0 2.849457 1.043894 -1.964983 8 6 0 -4.151493 0.851684 6.055254 9 48 0 -0.014242 -2.592927 -2.360933 10 8 0 -4.790107 1.701078 6.683760 11 1 0 -2.207736 1.296152 6.791858 12 34 0 -2.274747 1.672112 1.984978 13 8 0 -1.606329 -2.601141 7.184254 14 34 0 2.389717 0.988776 2.532929 15 8 0 -3.143144 -1.051302 7.889103 16 34 0 -0.544781 -2.735972 2.094391 17 8 0 -4.761041 -0.138486 5.299036 18 34 0 -1.436682 4.341905 -1.911972 19 1 0 -3.255201 -1.648897 8.664252 20 34 0 -4.234024 0.799935 -2.301600 21 1 0 -5.741246 -0.081270 5.352424 22 48 0 -3.989033 0.384192 0.350915 23 16 0 -0.259515 -0.571849 5.247360 24 48 0 -1.264904 3.837796 0.730458 25 34 0 4.883679 -0.574248 -1.258292 26 1 0 -2.624162 -1.136507 4.942282 27 34 0 3.225231 3.646756 -1.377325 28 34 0 -2.504390 -3.614807 -2.178856 29 1 0 -2.379069 1.363842 5.024083 30 34 0 1.955076 -4.296120 -1.665934 31 48 0 2.349058 3.295122 1.150908 32 48 0 3.959046 -0.796232 1.269306 33 48 0 1.707607 -3.696729 0.951574 34 48 0 -2.657473 -3.039016 0.447003 35 48 0 1.147007 5.270212 -2.176885 36 48 0 -4.477790 -1.857119 -2.978987 37 34 0 0.609472 5.112602 2.311677 38 34 0 -4.954986 -1.933259 1.524242 39 48 0 1.101041 7.092076 0.631172 40 34 0 1.494528 7.894211 -1.756173 41 48 0 -6.543029 -2.639155 -0.469248 42 34 0 -6.962229 -2.864407 -2.972436 43 48 0 4.475097 -3.209335 -1.950293 44 34 0 3.923274 -3.257824 2.536852 45 34 0 6.519343 -4.864463 -1.432915 46 48 0 5.659577 -4.437499 0.927968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0093708 0.0092167 0.0066749 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5284.7908722652 Hartrees. Warning! Se atom 3 may be hypervalent but has no d functions. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20096 LenP2D= 49680. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7524 S= 0.5012 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) = -1384.38139284 A.U. after 17 cycles Convg = 0.4836D-08 -V/T = 2.1931 = 0.0000 = 0.0000 = 0.5000 = 0.7525 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7525, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20096 LenP2D= 49680. 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 0.000446160 0.001858460 0.000656271 2 6 0.002991684 0.004667251 0.000666570 3 34 0.000390959 -0.000612566 0.003250583 4 6 0.003156297 -0.001258392 -0.000771065 5 48 -0.000543117 0.000262350 -0.000979709 6 6 -0.000796252 -0.000726199 -0.000000140 7 48 0.000046138 -0.000027330 -0.001142889 8 6 -0.001707990 0.001078981 0.000991232 9 48 0.000038079 0.000554164 -0.001003142 10 8 0.000100480 0.000006484 0.000031486 11 1 -0.000227373 0.000274787 -0.000288052 12 34 0.000335636 -0.000276913 -0.000059668 13 8 -0.004306761 -0.003347416 0.000580465 14 34 -0.000215892 -0.000029456 0.000352307 15 8 0.001875087 -0.000280214 -0.001558120 16 34 -0.000407486 -0.000289758 -0.000613346 17 8 0.000337452 -0.001108545 -0.000650801 18 34 -0.000120305 -0.000272492 0.000207788 19 1 0.000047065 0.000299359 0.000721964 20 34 -0.000140828 -0.000016463 0.000213804 21 1 0.000198377 -0.000286745 0.000210949 22 48 0.000062187 -0.000052639 -0.000506471 23 16 -0.001368643 -0.000803315 0.000526551 24 48 0.000105117 0.000505215 -0.000443889 25 34 0.000299925 -0.000261798 0.000209679 26 1 -0.001193357 0.000253367 0.000205082 27 34 0.000066355 -0.000329719 0.000230219 28 34 -0.000076654 0.000245569 0.000307796 29 1 0.000653019 -0.000104335 -0.000842977 30 34 0.000454972 -0.000017829 0.000077424 31 48 0.000171705 0.000214839 -0.000268855 32 48 -0.000214102 0.000044956 -0.000232799 33 48 -0.000762999 0.000415771 -0.000488948 34 48 0.000376524 -0.000359117 -0.000594979 35 48 0.000199779 0.000671010 -0.000217248 36 48 0.000100417 -0.000492504 -0.000434524 37 34 -0.000086861 -0.000223180 0.000150663 38 34 -0.000057580 0.000042975 0.000227838 39 48 0.000013528 -0.000254494 0.000558772 40 34 0.000179698 0.000216146 -0.000096798 41 48 0.000033224 0.000108589 0.000612509 42 34 0.000183979 -0.000214648 -0.000156913 43 48 -0.000861333 0.000239874 -0.000196507 44 34 0.000172130 -0.000140081 0.000175018 45 34 -0.000315423 -0.000066162 0.000005245 46 48 0.000366983 -0.000107839 0.000377628 ------------------------------------------------------------------- Cartesian Forces: Max 0.004667251 RMS 0.000936125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005094256 RMS 0.000455563 Search for a local minimum. Step number 11 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 DE= -2.31D-03 DEPred=-1.88D-03 R= 1.23D+00 SS= 1.41D+00 RLast= 7.40D-01 DXNew= 4.1428D+00 2.2201D+00 Trust test= 1.23D+00 RLast= 7.40D-01 DXMaxT set to 2.46D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00087 0.00233 0.00264 0.00289 0.00320 Eigenvalues --- 0.00639 0.00770 0.00889 0.00895 0.01130 Eigenvalues --- 0.01163 0.01184 0.01281 0.01311 0.01410 Eigenvalues --- 0.01554 0.01659 0.01671 0.01851 0.02068 Eigenvalues --- 0.02075 0.02820 0.03045 0.03116 0.03335 Eigenvalues --- 0.04020 0.04049 0.04059 0.04245 0.04263 Eigenvalues --- 0.04273 0.04642 0.04755 0.04803 0.05039 Eigenvalues --- 0.05250 0.05325 0.05450 0.05721 0.06533 Eigenvalues --- 0.06611 0.07205 0.07384 0.07532 0.07566 Eigenvalues --- 0.07583 0.07831 0.07902 0.08125 0.08166 Eigenvalues --- 0.08292 0.08324 0.08398 0.08510 0.08519 Eigenvalues --- 0.08625 0.08743 0.08801 0.08935 0.08957 Eigenvalues --- 0.08976 0.09109 0.09222 0.09290 0.09322 Eigenvalues --- 0.09343 0.09388 0.09500 0.09552 0.09576 Eigenvalues --- 0.09631 0.09649 0.09665 0.09736 0.10037 Eigenvalues --- 0.10208 0.10306 0.10365 0.10498 0.10522 Eigenvalues --- 0.10575 0.10760 0.10832 0.11094 0.11134 Eigenvalues --- 0.11414 0.11811 0.11881 0.12265 0.12320 Eigenvalues --- 0.12511 0.12670 0.12868 0.13061 0.13239 Eigenvalues --- 0.13367 0.13391 0.13968 0.14030 0.14981 Eigenvalues --- 0.15028 0.15175 0.15314 0.15388 0.15415 Eigenvalues --- 0.16035 0.16134 0.17770 0.17810 0.19226 Eigenvalues --- 0.19318 0.19334 0.20855 0.22354 0.24878 Eigenvalues --- 0.25222 0.25327 0.26775 0.27200 0.27889 Eigenvalues --- 0.28854 0.28960 0.36846 0.37197 0.37316 Eigenvalues --- 0.37368 0.41053 0.41284 0.53667 0.55301 Eigenvalues --- 0.56818 0.71308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-4.28464150D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.32786 -1.32786 Iteration 1 RMS(Cart)= 0.17983431 RMS(Int)= 0.11410031 Iteration 2 RMS(Cart)= 0.07121374 RMS(Int)= 0.06038899 Iteration 3 RMS(Cart)= 0.05493745 RMS(Int)= 0.03214709 Iteration 4 RMS(Cart)= 0.01577963 RMS(Int)= 0.02869222 Iteration 5 RMS(Cart)= 0.00111606 RMS(Int)= 0.02867652 Iteration 6 RMS(Cart)= 0.00006260 RMS(Int)= 0.02867649 Iteration 7 RMS(Cart)= 0.00000824 RMS(Int)= 0.02867649 Iteration 8 RMS(Cart)= 0.00000108 RMS(Int)= 0.02867649 Iteration 9 RMS(Cart)= 0.00000014 RMS(Int)= 0.02867649 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.19817 0.00030 0.00348 0.00692 -0.01134 5.18683 R2 5.19558 0.00019 0.00452 0.00036 -0.01730 5.17827 R3 5.19950 0.00040 0.00810 0.01273 -0.00151 5.19799 R4 5.42943 0.00013 0.02646 0.04189 0.06835 5.49778 R5 2.88750 -0.00103 0.00021 -0.00521 -0.00500 2.88250 R6 2.32750 0.00509 -0.01133 0.01419 0.00285 2.33036 R7 2.61319 0.00185 0.00056 0.00677 0.00733 2.62052 R8 5.07376 -0.00022 -0.00445 -0.00326 0.05479 5.12855 R9 5.08080 -0.00020 -0.00158 0.00238 0.06287 5.14368 R10 5.07472 -0.00016 -0.00081 0.00346 0.06464 5.13936 R11 2.92999 -0.00160 0.00360 -0.00178 0.00181 2.93181 R12 3.58364 0.00141 -0.00375 -0.00169 -0.00544 3.57820 R13 2.07220 -0.00036 -0.00050 -0.00319 -0.00369 2.06851 R14 5.09054 0.00022 -0.00729 -0.01830 -0.01161 5.07893 R15 5.09699 0.00016 -0.00707 -0.01787 -0.01170 5.08529 R16 2.87458 -0.00086 0.00702 0.00222 0.00924 2.88383 R17 2.06360 0.00042 -0.00104 0.00131 0.00027 2.06387 R18 2.07885 -0.00059 0.00205 -0.00192 0.00014 2.07899 R19 5.09030 0.00019 -0.00955 -0.02048 -0.01736 5.07294 R20 5.09226 0.00019 -0.00523 -0.01405 -0.00627 5.08599 R21 2.33312 0.00006 0.01628 0.01384 0.03012 2.36323 R22 2.62111 0.00115 -0.00546 -0.00445 -0.00991 2.61119 R23 5.09814 0.00017 -0.00699 -0.01667 -0.01045 5.08769 R24 5.09249 0.00017 -0.01020 -0.02224 -0.01835 5.07413 R25 5.09444 0.00004 0.00938 0.01435 0.01568 5.11012 R26 5.10009 0.00021 0.00877 0.01638 0.01647 5.11655 R27 5.08152 0.00026 0.00572 0.00906 0.00663 5.08815 R28 5.08677 0.00004 0.00855 0.01122 0.01179 5.09856 R29 1.86167 -0.00072 0.00279 0.00126 0.00405 1.86572 R30 5.10658 0.00034 0.01253 0.02164 0.02521 5.13179 R31 5.09497 0.00037 0.00843 0.01693 0.01664 5.11161 R32 1.85821 0.00024 -0.00112 0.00004 -0.00108 1.85713 R33 5.09388 0.00036 -0.00850 -0.01803 -0.02933 5.06455 R34 5.21214 0.00021 -0.01129 -0.03290 -0.06734 5.14480 R35 5.09480 0.00010 -0.00819 -0.01965 -0.03024 5.06456 R36 5.20214 0.00023 -0.01175 -0.03453 -0.06862 5.13353 R37 5.23708 -0.00007 -0.01380 -0.03508 -0.04893 5.18815 R38 5.22285 -0.00025 -0.01696 -0.04096 -0.05748 5.16537 R39 5.10330 0.00005 -0.00943 -0.02205 -0.03402 5.06928 R40 5.20601 0.00020 -0.00797 -0.02742 -0.05820 5.14781 R41 5.09991 0.00027 -0.00881 -0.02060 -0.03187 5.06804 R42 5.20753 0.00016 -0.01275 -0.03572 -0.07167 5.13587 R43 5.08828 0.00022 -0.01006 -0.02312 -0.03561 5.05268 R44 5.21783 0.00024 -0.01275 -0.03569 -0.07093 5.14690 R45 5.09591 0.00027 -0.00962 -0.02298 -0.03535 5.06056 R46 5.21389 0.00031 -0.00754 -0.02540 -0.05564 5.15825 R47 5.23586 -0.00003 -0.01183 -0.03093 -0.04265 5.19322 R48 5.23266 0.00001 -0.01456 -0.03534 -0.04965 5.18301 R49 5.21473 -0.00040 -0.02071 -0.04947 -0.06999 5.14473 R50 5.23072 -0.00018 -0.01254 -0.03244 -0.04539 5.18533 R51 6.32606 -0.00042 0.02070 0.02195 0.04307 6.36913 R52 5.06473 0.00026 -0.00150 -0.00649 -0.00843 5.05629 R53 6.31734 -0.00047 0.02209 0.02325 0.04579 6.36313 R54 5.06613 0.00029 -0.00186 -0.00660 -0.00888 5.05724 R55 4.99405 0.00018 0.00763 0.01014 0.01825 5.01230 R56 4.99766 0.00012 0.01145 0.01584 0.02794 5.02560 R57 4.81701 -0.00009 -0.00388 -0.00112 -0.00471 4.81230 R58 4.81506 -0.00010 -0.00356 -0.00114 -0.00429 4.81077 R59 5.06576 0.00026 -0.00519 -0.01263 -0.01827 5.04749 R60 6.32304 -0.00046 0.01785 0.01772 0.03592 6.35896 R61 4.99792 0.00007 0.01008 0.01296 0.02357 5.02149 R62 4.81612 0.00003 -0.00048 0.00281 0.00270 4.81882 A1 2.08191 0.00018 0.00772 0.01548 0.01937 2.10128 A2 2.07393 -0.00004 0.00465 0.00426 0.00185 2.07578 A3 1.82129 0.00029 -0.01642 -0.01234 -0.02680 1.79448 A4 2.09309 -0.00009 0.00502 0.00596 0.00653 2.09962 A5 1.63465 0.00112 0.01567 0.04840 0.06777 1.70242 A6 1.49994 -0.00163 -0.05726 -0.13079 -0.18508 1.31485 A7 2.19587 -0.00037 0.00526 -0.00725 -0.01867 2.17720 A8 1.94888 -0.00074 -0.00279 0.00977 -0.00961 1.93926 A9 2.13842 0.00111 -0.00156 -0.00461 -0.02335 2.11507 A10 2.08238 -0.00010 -0.01191 -0.06195 -0.26123 1.82116 A11 2.08621 -0.00004 -0.01049 -0.05961 -0.25901 1.82720 A12 2.08829 -0.00012 -0.01242 -0.06324 -0.26272 1.82557 A13 2.01604 -0.00157 0.01368 0.00474 0.01838 2.03442 A14 1.90553 0.00014 0.00478 -0.00540 -0.00049 1.90503 A15 1.87023 0.00021 -0.00533 -0.01022 -0.01574 1.85449 A16 1.91129 0.00107 -0.01559 -0.00572 -0.02125 1.89004 A17 1.88986 0.00072 0.00094 0.01513 0.01607 1.90593 A18 1.86469 -0.00054 0.00099 0.00151 0.00254 1.86723 A19 2.11974 0.00013 0.02115 0.05194 0.06699 2.18673 A20 2.11870 0.00002 0.01898 0.04656 0.05573 2.17443 A21 1.99575 -0.00008 -0.00084 -0.01014 -0.07841 1.91733 A22 1.98596 -0.00084 0.01476 0.02227 0.03675 2.02271 A23 1.95420 0.00009 0.00401 0.00129 0.00570 1.95990 A24 1.89150 0.00084 -0.00118 0.01355 0.01194 1.90344 A25 1.88030 0.00030 -0.01561 -0.02033 -0.03603 1.84427 A26 1.85642 -0.00023 0.00707 -0.00754 -0.00129 1.85514 A27 1.89102 -0.00017 -0.00981 -0.01115 -0.02116 1.86986 A28 2.11422 0.00000 0.01862 0.04492 0.05569 2.16991 A29 2.11930 -0.00001 0.01812 0.04441 0.05747 2.17678 A30 2.00173 0.00008 0.00153 -0.00407 -0.06944 1.93229 A31 2.19796 -0.00063 0.00747 0.00264 0.00003 2.19798 A32 1.94057 0.00133 -0.01212 0.01619 -0.00593 1.93463 A33 2.14285 -0.00069 0.00386 -0.00316 -0.00935 2.13351 A34 2.11550 0.00003 0.01835 0.04517 0.05158 2.16708 A35 2.11966 0.00011 0.02054 0.04974 0.06100 2.18066 A36 2.00173 -0.00007 0.00095 -0.00677 -0.07310 1.92864 A37 1.86517 -0.00003 -0.01427 -0.02373 -0.03923 1.82594 A38 1.85904 -0.00017 -0.01422 -0.02555 -0.04327 1.81577 A39 1.91723 0.00017 -0.00023 -0.00192 -0.01315 1.90408 A40 1.85936 -0.00018 -0.01528 -0.02855 -0.04741 1.81195 A41 1.85112 0.00006 -0.01345 -0.02188 -0.03826 1.81286 A42 1.91379 0.00021 -0.00197 -0.00459 -0.01756 1.89623 A43 1.94848 -0.00052 0.00824 -0.00387 0.00436 1.95285 A44 1.85909 -0.00014 -0.01080 -0.01715 -0.02996 1.82914 A45 1.86884 -0.00013 -0.00903 -0.01307 -0.02268 1.84616 A46 1.93347 0.00027 0.00374 0.00917 0.00249 1.93596 A47 1.94650 0.00050 -0.00420 0.00302 -0.00118 1.94532 A48 1.60611 0.00022 0.00480 0.01497 0.03694 1.64305 A49 1.98285 0.00008 0.00031 0.00113 -0.02265 1.96021 A50 1.66835 0.00008 0.00314 0.01067 0.02022 1.68858 A51 1.60753 0.00013 0.00428 0.01212 0.03266 1.64019 A52 1.97874 0.00013 0.00069 0.00250 -0.02156 1.95718 A53 1.67227 0.00009 0.00459 0.01272 0.02366 1.69593 A54 2.19009 -0.00004 -0.00205 -0.00509 -0.01374 2.17635 A55 1.94390 0.00017 -0.00878 -0.01242 -0.01293 1.93097 A56 2.11042 -0.00013 0.01028 0.01493 0.02364 2.13407 A57 1.88328 0.00069 -0.01189 -0.00712 -0.01901 1.86428 A58 2.19186 -0.00026 -0.00249 -0.00858 -0.01849 2.17337 A59 1.93687 0.00030 -0.01188 -0.01787 -0.02051 1.91636 A60 2.11507 -0.00007 0.01296 0.02029 0.03122 2.14629 A61 1.60717 0.00012 0.00288 0.00936 0.02797 1.63514 A62 1.97871 0.00028 0.00345 0.00902 -0.01213 1.96657 A63 1.67669 0.00002 0.00284 0.00797 0.01720 1.69389 A64 1.60397 0.00016 0.00349 0.01058 0.02999 1.63396 A65 1.98297 0.00023 0.00233 0.00636 -0.01580 1.96718 A66 1.67472 0.00007 0.00371 0.00945 0.01985 1.69457 A67 1.60810 0.00022 0.00385 0.01186 0.03180 1.63990 A68 1.98123 0.00011 0.00147 0.00325 -0.02050 1.96073 A69 1.67683 0.00006 0.00289 0.00806 0.01752 1.69435 A70 1.61360 0.00025 0.00497 0.01471 0.03617 1.64976 A71 1.97352 0.00012 0.00176 0.00460 -0.01796 1.95556 A72 1.66725 0.00012 0.00297 0.00927 0.01874 1.68599 A73 2.19977 -0.00020 0.00006 -0.00180 -0.00859 2.19118 A74 1.93563 0.00028 -0.01185 -0.01814 -0.02117 1.91445 A75 2.10696 -0.00008 0.01124 0.01834 0.02761 2.13457 A76 2.19503 -0.00007 0.00043 -0.00035 -0.00654 2.18848 A77 1.94667 0.00008 -0.01307 -0.02150 -0.02611 1.92056 A78 2.10127 0.00001 0.01264 0.02114 0.03200 2.13327 A79 2.17246 -0.00029 -0.00743 -0.01955 -0.03461 2.13785 A80 1.94953 0.00036 -0.00974 -0.01239 -0.01263 1.93690 A81 2.11681 -0.00009 0.01431 0.02414 0.03607 2.15289 A82 2.18384 -0.00023 -0.00511 -0.01489 -0.02709 2.15675 A83 1.94735 0.00030 -0.01074 -0.01444 -0.01650 1.93085 A84 2.10848 -0.00008 0.01316 0.02200 0.03309 2.14157 A85 2.07180 -0.00038 -0.00567 -0.02214 -0.05603 2.01576 A86 1.66066 0.00003 -0.00551 -0.00707 -0.00732 1.65334 A87 2.02184 0.00010 -0.00175 0.00264 0.01402 2.03586 A88 1.65850 0.00010 -0.00323 -0.00257 -0.00077 1.65773 A89 2.01912 0.00027 -0.00114 0.00619 0.01779 2.03690 A90 2.07126 -0.00034 -0.00510 -0.02058 -0.05334 2.01792 A91 1.66671 0.00000 -0.00723 -0.01096 -0.01288 1.65382 A92 2.03098 0.00005 -0.00200 0.00171 0.01230 2.04329 A93 1.64593 0.00011 -0.00154 0.00095 0.00411 1.65004 A94 2.00693 0.00027 -0.00144 0.00556 0.01683 2.02376 A95 1.45408 -0.00004 0.00350 0.00774 -0.00631 1.44777 A96 1.67883 0.00004 -0.01226 -0.02051 -0.02975 1.64909 A97 1.67915 0.00008 -0.00938 -0.01480 -0.02116 1.65800 A98 1.45048 -0.00001 0.00345 0.00648 -0.00754 1.44294 A99 1.68440 0.00007 -0.01152 -0.01853 -0.02716 1.65724 A100 1.66939 0.00013 -0.00963 -0.01545 -0.02190 1.64749 A101 1.69947 0.00009 0.00572 0.01057 0.01844 1.71791 A102 2.60601 0.00020 0.00267 0.00617 0.01077 2.61678 A103 1.70368 0.00005 0.00486 0.00904 0.01603 1.71971 A104 2.61179 0.00018 0.00159 0.00453 0.00787 2.61965 A105 2.07869 -0.00046 -0.00764 -0.02682 -0.06232 2.01637 A106 2.01418 0.00033 0.00005 0.00909 0.02181 2.03598 A107 1.65340 0.00013 -0.00265 -0.00158 0.00081 1.65421 A108 2.01908 0.00011 -0.00048 0.00463 0.01699 2.03607 A109 1.66101 0.00000 -0.00549 -0.00703 -0.00763 1.65338 A110 1.45936 -0.00008 0.00407 0.00614 -0.00734 1.45202 A111 1.68059 0.00005 -0.00939 -0.01502 -0.02144 1.65914 A112 1.67771 0.00009 -0.01300 -0.02156 -0.03138 1.64632 A113 1.69831 0.00010 0.00598 0.01141 0.01946 1.71777 A114 2.60551 0.00022 0.00242 0.00617 0.01049 2.61600 D1 2.46095 -0.00006 0.02593 0.03899 0.05496 2.51592 D2 0.41220 -0.00016 0.04061 0.06550 0.10640 0.51860 D3 -0.40240 -0.00022 -0.03804 -0.06396 -0.10132 -0.50372 D4 -2.45115 -0.00033 -0.02336 -0.03744 -0.04988 -2.50104 D5 -2.03063 0.00155 0.03759 0.09577 0.12785 -1.90278 D6 2.20380 0.00145 0.05227 0.12229 0.17929 2.38309 D7 -0.41633 0.00013 -0.04153 -0.06898 -0.11072 -0.52705 D8 -2.45448 -0.00005 -0.02524 -0.03978 -0.05473 -2.50921 D9 2.44393 0.00031 0.02309 0.03486 0.04699 2.49092 D10 0.40578 0.00013 0.03938 0.06406 0.10298 0.50876 D11 -2.31353 -0.00094 -0.03376 -0.08816 -0.12813 -2.44165 D12 1.93151 -0.00112 -0.01748 -0.05896 -0.07213 1.85937 D13 2.46642 0.00029 0.03083 0.05432 0.07350 2.53993 D14 0.39700 0.00010 0.03670 0.05903 0.09585 0.49285 D15 -0.39511 0.00007 -0.03408 -0.05084 -0.08472 -0.47983 D16 -2.46453 -0.00011 -0.02820 -0.04613 -0.06238 -2.52691 D17 -1.99887 -0.00029 -0.01928 -0.03141 -0.05598 -2.05485 D18 2.21490 -0.00047 -0.01340 -0.02670 -0.03364 2.18126 D19 0.62842 -0.00045 0.02537 -0.11096 -0.08116 0.54726 D20 2.74876 0.00019 0.03518 -0.08103 -0.04412 2.70464 D21 -1.44394 -0.00001 0.03762 -0.08156 -0.05009 -1.49404 D22 -2.84831 -0.00111 -0.13490 -0.68415 -0.81790 2.61698 D23 -0.68583 -0.00073 -0.14171 -0.69263 -0.83310 -1.51893 D24 1.32765 -0.00119 -0.14095 -0.69903 -0.83865 0.48900 D25 0.29949 0.00003 -0.17910 -0.30525 -0.48568 -0.18619 D26 2.46196 0.00041 -0.18591 -0.31373 -0.50088 1.96108 D27 -1.80775 -0.00005 -0.18515 -0.32013 -0.50642 -2.31417 D28 3.10532 -0.00046 0.01963 -0.19478 -0.17359 2.93173 D29 -0.03031 0.00065 -0.02307 0.16963 0.14500 0.11468 D30 -0.05354 0.00060 0.22868 0.57354 0.71761 0.66407 D31 -2.84521 0.00036 0.11075 0.27012 0.25315 -2.59206 D32 2.84292 -0.00058 -0.11454 -0.28145 -0.26542 2.57750 D33 0.05125 -0.00082 -0.23248 -0.58487 -0.72988 -0.67863 D34 2.84859 -0.00040 -0.11236 -0.27680 -0.26094 2.58765 D35 0.05206 -0.00065 -0.22889 -0.57325 -0.71372 -0.66166 D36 -0.04758 0.00077 0.23129 0.57871 0.72060 0.67302 D37 -2.84410 0.00052 0.11476 0.28225 0.26782 -2.57628 D38 -0.04684 0.00078 0.23471 0.58875 0.73546 0.68861 D39 -2.84914 0.00054 0.11228 0.27680 0.25898 -2.59016 D40 2.84878 -0.00040 -0.10969 -0.26898 -0.24994 2.59884 D41 0.04648 -0.00064 -0.23213 -0.58093 -0.72642 -0.67993 D42 -1.19019 0.00015 -0.00483 -0.01745 -0.02232 -1.21251 D43 0.94714 -0.00002 -0.01130 -0.02659 -0.03791 0.90923 D44 3.03192 0.00037 -0.02177 -0.03080 -0.05289 2.97903 D45 2.93354 0.00026 -0.00886 -0.00913 -0.01789 2.91565 D46 -1.21231 0.00010 -0.01533 -0.01828 -0.03348 -1.24579 D47 0.87246 0.00049 -0.02580 -0.02248 -0.04846 0.82401 D48 0.90636 -0.00007 -0.00205 -0.01625 -0.01811 0.88825 D49 3.04370 -0.00024 -0.00852 -0.02540 -0.03371 3.00999 D50 -1.15471 0.00015 -0.01899 -0.02961 -0.04868 -1.20340 D51 2.67057 0.00035 -0.04215 -0.05842 -0.10062 2.56995 D52 -1.38955 -0.00079 -0.03230 -0.06027 -0.09257 -1.48211 D53 0.65354 0.00032 -0.03882 -0.04453 -0.08329 0.57024 D54 -1.34028 -0.00034 -0.11624 -0.29917 -0.43023 -1.77050 D55 0.35263 -0.00015 -0.11064 -0.28073 -0.39463 -0.04200 D56 1.47431 -0.00010 -0.00176 -0.00596 -0.00302 1.47129 D57 -3.11596 0.00009 0.00384 0.01247 0.03258 -3.08339 D58 1.33841 0.00047 0.11699 0.30050 0.43052 1.76893 D59 -0.35904 0.00030 0.11003 0.28103 0.39309 0.03405 D60 -1.47640 0.00021 0.00202 0.00636 0.00438 -1.47201 D61 3.10934 0.00004 -0.00494 -0.01310 -0.03304 3.07630 D62 2.61395 -0.00010 0.18267 0.15434 0.33701 2.95096 D63 -0.59115 0.00006 0.16741 0.42872 0.59562 0.00447 D64 0.43646 0.00014 0.17896 0.15260 0.33217 0.76863 D65 -2.76864 0.00029 0.16370 0.42699 0.59077 -2.17786 D66 -1.58809 0.00031 0.19432 0.17906 0.37356 -1.21453 D67 1.48999 0.00046 0.17906 0.45345 0.63216 2.12216 D68 -1.34919 -0.00040 -0.11537 -0.29376 -0.42308 -1.77227 D69 0.35293 -0.00031 -0.11070 -0.28007 -0.39344 -0.04051 D70 1.46912 -0.00018 -0.00262 -0.00772 -0.00519 1.46394 D71 -3.11194 -0.00009 0.00206 0.00597 0.02446 -3.08749 D72 1.34877 0.00038 0.11594 0.29442 0.42425 1.77302 D73 -0.35017 0.00022 0.11012 0.27879 0.39112 0.04095 D74 -1.46851 0.00015 0.00271 0.00739 0.00487 -1.46363 D75 3.11575 -0.00001 -0.00311 -0.00824 -0.02826 3.08748 D76 -3.10432 0.00010 0.02461 -0.11131 -0.08567 3.09320 D77 -0.02388 0.00025 0.01005 0.15314 0.16215 0.13827 D78 -1.35268 -0.00040 -0.11961 -0.30403 -0.43661 -1.78929 D79 0.35024 -0.00023 -0.11461 -0.28963 -0.40602 -0.05577 D80 1.47108 -0.00014 -0.00065 -0.00223 0.00119 1.47227 D81 -3.10918 0.00003 0.00435 0.01217 0.03178 -3.07740 D82 1.34469 0.00034 0.11761 0.30005 0.43209 1.77678 D83 -0.34944 0.00010 0.11205 0.28310 0.39834 0.04890 D84 -1.47824 0.00010 -0.00109 -0.00159 -0.00767 -1.48592 D85 3.11081 -0.00014 -0.00665 -0.01854 -0.04142 3.06939 D86 -1.77115 0.00021 0.02119 0.04471 0.07420 -1.69695 D87 1.07497 0.00018 0.02080 0.03755 0.06750 1.14247 D88 0.23888 0.00009 -0.00358 0.00083 -0.00155 0.23733 D89 3.08500 0.00006 -0.00397 -0.00634 -0.00825 3.07676 D90 1.77351 -0.00003 -0.02117 -0.04439 -0.07203 1.70149 D91 -1.07087 0.00007 -0.01800 -0.02513 -0.05086 -1.12173 D92 -0.24041 0.00000 0.00358 -0.00175 0.00086 -0.23956 D93 -3.08480 0.00010 0.00676 0.01751 0.02202 -3.06278 D94 -1.76041 -0.00005 0.01960 0.03538 0.06251 -1.69789 D95 1.07707 -0.00005 0.01932 0.03248 0.05960 1.13668 D96 0.23554 0.00003 -0.00536 -0.00745 -0.01198 0.22356 D97 3.07302 0.00003 -0.00564 -0.01035 -0.01489 3.05813 D98 1.76496 -0.00013 -0.02022 -0.03927 -0.06775 1.69721 D99 -1.07413 -0.00018 -0.02216 -0.03989 -0.07061 -1.14475 D100 -0.23627 -0.00005 0.00583 0.00770 0.01265 -0.22362 D101 -3.07536 -0.00011 0.00389 0.00708 0.00978 -3.06558 D102 -1.77738 0.00007 0.01849 0.03512 0.06047 -1.71691 D103 1.05042 -0.00001 0.01112 0.01303 0.03259 1.08301 D104 0.24917 -0.00002 0.00354 0.01459 0.01853 0.26770 D105 3.07697 -0.00010 -0.00384 -0.00749 -0.00935 3.06762 D106 1.76544 -0.00010 -0.02111 -0.04056 -0.06944 1.69600 D107 -1.06345 -0.00002 -0.01386 -0.01912 -0.04212 -1.10557 D108 -0.25505 0.00000 -0.00503 -0.01749 -0.02280 -0.27785 D109 -3.08395 0.00008 0.00222 0.00395 0.00452 -3.07942 D110 -0.43268 -0.00007 -0.00224 -0.00273 -0.03709 -0.46977 D111 2.38357 -0.00013 -0.00985 -0.03039 -0.07045 2.31311 D112 -2.42168 -0.00019 -0.00338 -0.00659 -0.02153 -2.44321 D113 0.39457 -0.00024 -0.01100 -0.03425 -0.05490 0.33967 D114 -0.67680 -0.00006 -0.00319 -0.00347 -0.01066 -0.68746 D115 -2.39778 -0.00013 0.00470 0.00736 0.00312 -2.39466 D116 3.08402 -0.00015 0.01115 0.01556 0.01971 3.10372 D117 0.97558 0.00023 0.00352 0.01790 0.03524 1.01082 D118 -0.74539 0.00016 0.01142 0.02874 0.04902 -0.69638 D119 -1.54679 0.00014 0.01786 0.03694 0.06560 -1.48118 D120 0.43387 -0.00003 0.00229 0.00460 0.03887 0.47275 D121 -2.38613 -0.00005 0.00590 0.01704 0.05294 -2.33320 D122 2.41923 0.00013 0.00390 0.00975 0.02437 2.44360 D123 -0.40078 0.00011 0.00751 0.02219 0.03844 -0.36234 D124 0.68984 0.00009 0.00565 0.00867 0.01728 0.70712 D125 2.39965 0.00016 -0.00114 0.00000 0.00661 2.40626 D126 -3.08097 0.00017 -0.00869 -0.01047 -0.01325 -3.09422 D127 -0.96527 -0.00011 -0.00117 -0.01060 -0.02536 -0.99064 D128 0.74453 -0.00004 -0.00796 -0.01928 -0.03603 0.70851 D129 1.54710 -0.00003 -0.01551 -0.02975 -0.05590 1.49120 D130 -1.50875 0.00011 -0.01514 -0.02540 -0.03875 -1.54750 D131 3.11753 -0.00001 -0.00705 -0.01249 -0.01909 3.09845 D132 1.35280 0.00010 -0.01768 -0.03578 -0.05229 1.30051 D133 -0.30409 -0.00002 -0.00959 -0.02288 -0.03264 -0.33673 D134 1.51143 -0.00011 0.01330 0.01946 0.03106 1.54248 D135 -3.10401 -0.00003 0.00549 0.00744 0.01250 -3.09150 D136 -1.34805 0.00003 0.01904 0.04302 0.06141 -1.28664 D137 0.31971 0.00011 0.01123 0.03100 0.04285 0.36256 D138 -0.43098 0.00007 -0.00272 -0.00607 -0.04082 -0.47180 D139 2.38355 0.00013 -0.00488 -0.01248 -0.04774 2.33582 D140 -2.41663 -0.00023 -0.00682 -0.01710 -0.03448 -2.45111 D141 0.39790 -0.00016 -0.00898 -0.02351 -0.04139 0.35651 D142 -0.68918 -0.00001 -0.00247 -0.00253 -0.00782 -0.69699 D143 3.07313 -0.00003 0.01073 0.01643 0.02151 3.09464 D144 -2.41008 -0.00001 0.00673 0.01102 0.01024 -2.39984 D145 0.96750 0.00017 0.00243 0.01259 0.02852 0.99602 D146 -1.55338 0.00014 0.01564 0.03155 0.05785 -1.49553 D147 -0.75340 0.00017 0.01164 0.02614 0.04658 -0.70683 D148 0.43246 -0.00004 0.00131 0.00457 0.03782 0.47028 D149 -2.37770 -0.00009 0.00545 0.01389 0.04974 -2.32796 D150 2.42183 0.00021 0.00441 0.01313 0.02826 2.45009 D151 -0.38833 0.00016 0.00855 0.02245 0.04018 -0.34814 D152 0.67544 0.00006 0.00405 0.00577 0.01255 0.68799 D153 2.39767 0.00010 -0.00516 -0.00766 -0.00523 2.39244 D154 -3.08444 0.00009 -0.01047 -0.01443 -0.01915 -3.10359 D155 -0.97745 -0.00017 -0.00177 -0.01100 -0.02668 -1.00413 D156 0.74479 -0.00014 -0.01098 -0.02443 -0.04447 0.70032 D157 1.54585 -0.00014 -0.01629 -0.03120 -0.05838 1.48747 D158 -0.42068 -0.00005 0.00374 0.00705 -0.02172 -0.44239 D159 2.38136 -0.00007 -0.00834 -0.02303 -0.06215 2.31921 D160 -2.40901 -0.00019 0.00151 0.00147 -0.00759 -2.41660 D161 0.39303 -0.00021 -0.01057 -0.02860 -0.04803 0.34500 D162 -0.68664 -0.00012 -0.00347 -0.00432 -0.01067 -0.69731 D163 -2.40864 -0.00012 0.00656 0.01103 0.00982 -2.39882 D164 3.07583 -0.00012 0.01085 0.01573 0.02071 3.09653 D165 0.97148 0.00016 0.00225 0.01279 0.02860 1.00008 D166 -0.75051 0.00016 0.01229 0.02815 0.04909 -0.70143 D167 -1.54923 0.00016 0.01657 0.03285 0.05998 -1.48926 D168 0.42910 0.00008 -0.00125 -0.00239 0.02898 0.45808 D169 -2.37026 0.00009 0.01119 0.02884 0.07065 -2.29961 D170 2.40952 0.00024 0.00139 0.00489 0.01802 2.42754 D171 -0.38984 0.00026 0.01383 0.03612 0.05968 -0.33015 D172 0.68608 0.00008 0.00150 0.00038 0.00544 0.69152 D173 -3.07791 0.00017 -0.01157 -0.01714 -0.02224 -3.10015 D174 2.40255 0.00015 -0.00611 -0.01013 -0.00767 2.39489 D175 -0.97278 -0.00026 -0.00546 -0.02039 -0.03942 -1.01220 D176 1.54642 -0.00017 -0.01853 -0.03792 -0.06711 1.47932 D177 0.74370 -0.00019 -0.01308 -0.03091 -0.05253 0.69117 D178 -1.51713 0.00009 -0.01525 -0.02681 -0.04042 -1.55755 D179 3.09865 0.00006 -0.00421 -0.00841 -0.01216 3.08649 D180 1.33893 0.00006 -0.01744 -0.03311 -0.05008 1.28885 D181 -0.32847 0.00003 -0.00639 -0.01471 -0.02183 -0.35029 D182 1.51437 -0.00010 0.01717 0.03010 0.04550 1.55987 D183 -3.10218 -0.00003 0.00541 0.01044 0.01543 -3.08675 D184 -1.34318 -0.00013 0.01741 0.03321 0.04989 -1.29328 D185 0.32345 -0.00006 0.00565 0.01356 0.01982 0.34328 D186 -1.49428 0.00005 -0.00974 -0.01322 -0.02093 -1.51521 D187 3.11907 0.00002 -0.00199 -0.00082 -0.00206 3.11701 D188 1.34497 -0.00007 -0.02100 -0.04321 -0.06374 1.28123 D189 -0.32487 -0.00010 -0.01325 -0.03081 -0.04486 -0.36973 D190 1.50110 -0.00014 0.00754 0.00787 0.01321 1.51431 D191 -3.10832 -0.00008 -0.00272 -0.00858 -0.01226 -3.12057 D192 -1.34318 -0.00003 0.01782 0.03542 0.05244 -1.29075 D193 0.33058 0.00003 0.00756 0.01897 0.02697 0.35755 D194 1.04126 -0.00015 -0.00180 -0.00886 -0.02422 1.01705 D195 -1.04395 0.00022 0.00533 0.01510 0.03377 -1.01018 D196 -1.02878 0.00010 0.00003 0.00494 0.01805 -1.01073 D197 1.05486 -0.00023 -0.00642 -0.01733 -0.03714 1.01772 D198 -0.72886 -0.00005 -0.00288 -0.00820 -0.00257 -0.73143 D199 -0.72811 0.00004 -0.00663 -0.01254 -0.01097 -0.73908 D200 0.73571 -0.00007 -0.00153 -0.00382 -0.01332 0.72239 D201 0.73647 0.00001 -0.00528 -0.00817 -0.02172 0.71475 D202 0.71468 0.00005 0.00367 0.00761 0.00295 0.71763 D203 0.70479 -0.00001 0.01229 0.02202 0.02613 0.73092 D204 -0.74578 0.00004 0.00226 0.00428 0.01462 -0.73117 D205 -0.75567 -0.00002 0.01088 0.01869 0.03780 -0.71787 D206 1.04916 -0.00023 -0.00643 -0.01726 -0.03683 1.01232 D207 -1.04233 0.00021 0.00256 0.01123 0.02728 -1.01505 D208 -0.73793 0.00012 0.00208 0.00491 0.01501 -0.72292 D209 -0.74362 0.00000 0.00656 0.00878 0.02357 -0.72005 D210 0.73200 0.00005 0.00391 0.00750 0.00304 0.73504 D211 0.72632 -0.00006 0.00839 0.01137 0.01159 0.73791 Item Value Threshold Converged? Maximum Force 0.005094 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 2.261430 0.001800 NO RMS Displacement 0.229649 0.001200 NO Predicted change in Energy=-1.794445D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.010610 0.701126 -3.874055 2 6 0 -5.191265 -1.193632 -8.714258 3 34 0 -4.507902 -0.463068 1.738150 4 6 0 -4.523705 -0.421591 -7.580670 5 48 0 -2.133989 -0.254397 0.439573 6 6 0 -3.364217 0.529663 -7.977766 7 48 0 -5.777876 1.884205 1.203072 8 6 0 -2.080642 -0.145951 -8.451922 9 48 0 -5.899924 -2.330951 0.334697 10 8 0 -1.108105 0.424021 -8.993425 11 1 0 -3.648033 1.217671 -8.777072 12 34 0 -2.271902 0.639750 -4.045448 13 8 0 -5.707681 -2.307344 -8.597331 14 34 0 -6.306403 3.021997 -3.208243 15 8 0 -4.782470 -0.717975 -9.951037 16 34 0 -6.410846 -1.656297 -4.093191 17 8 0 -2.214540 -1.521157 -8.437493 18 34 0 -0.666563 1.988215 0.237468 19 1 0 -5.051789 -1.321193 -10.684764 20 34 0 -0.785351 -2.327764 -0.620574 21 1 0 -1.408304 -1.964522 -8.782765 22 48 0 -1.585192 -1.808536 -3.125236 23 16 0 -5.834364 0.590204 -6.662092 24 48 0 -1.460536 2.513850 -2.267715 25 34 0 -8.440009 2.148511 0.980262 26 1 0 -4.148785 -1.172367 -6.877865 27 34 0 -4.567830 4.284008 1.060591 28 34 0 -4.810184 -4.561371 -0.707470 29 1 0 -3.087185 1.141615 -7.106497 30 34 0 -8.569941 -2.368554 0.052835 31 48 0 -4.550835 4.306085 -1.621156 32 48 0 -8.385107 2.192717 -1.701359 33 48 0 -8.534787 -1.359103 -2.427305 34 48 0 -4.743216 -3.588275 -3.196967 35 48 0 -1.877532 4.125127 1.411878 36 48 0 -2.116792 -4.676429 -0.319491 37 34 0 -2.315908 4.982871 -3.070048 38 34 0 -2.524148 -3.770353 -4.800683 39 48 0 -1.130129 6.270830 -1.077490 40 34 0 -0.523687 6.432914 1.390491 41 48 0 -1.446277 -5.778261 -3.429887 42 34 0 -0.899352 -6.888872 -1.205418 43 48 0 -9.756776 -0.221034 1.248842 44 34 0 -10.116841 0.708157 -3.224434 45 34 0 -12.424756 -0.125435 1.164770 46 48 0 -11.896711 0.358896 -1.282502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.200991 0.000000 3 Se 5.753687 10.500168 0.000000 4 C 3.903404 1.525354 9.318925 0.000000 5 Cd 5.272131 9.696479 2.713910 8.370364 0.000000 6 C 4.424980 2.617302 9.833237 1.551445 8.542822 7 Cd 5.269307 10.400510 2.721917 9.167538 4.293538 8 C 5.500828 3.292784 10.479967 2.608374 8.892316 9 Cd 5.262886 9.147637 2.719631 8.257884 4.301783 10 O 6.443157 4.400788 11.292132 3.791736 9.512841 11 H 5.114979 2.863545 10.683359 2.210285 9.455468 12 Se 2.744751 5.803598 6.298088 4.323754 4.575362 13 O 5.643238 1.233172 10.567071 2.447746 9.932346 14 Se 2.740224 7.023622 6.312454 5.844179 6.438195 15 O 6.244646 1.386718 11.695190 2.402800 10.732853 16 Se 2.750659 4.801634 6.248962 4.153108 6.387705 17 O 5.794955 3.007451 10.484406 2.697301 8.967356 18 Se 6.118167 10.522855 4.797574 9.044777 2.687656 19 H 7.104732 1.979550 12.464388 3.274684 11.549999 20 Se 6.132873 9.284721 4.785191 8.127221 2.691019 21 H 6.646633 3.861316 11.070299 3.678505 9.407586 22 Cd 4.311916 6.679748 5.831383 5.514469 3.927389 23 S 2.909300 2.794106 8.569303 1.893499 8.052315 24 Cd 4.297595 8.319957 5.847686 6.799067 3.930158 25 Se 6.117197 10.756764 4.780816 9.758710 6.769948 26 H 3.643569 2.111765 8.652617 1.094606 7.645062 27 Se 6.114232 11.222339 4.795562 9.839512 5.187135 28 Se 6.145024 8.694570 4.782104 8.028743 5.198822 29 H 3.787119 3.530641 9.100616 2.175326 7.733085 30 Se 6.124724 9.468780 4.792841 8.856245 6.785330 31 Cd 4.275825 8.998285 5.833661 7.607067 5.557495 32 Cd 4.281669 8.417170 5.823756 7.504088 7.046165 33 Cd 4.330988 7.122661 5.862568 6.597338 7.099971 34 Cd 4.350737 6.031215 5.846167 5.412293 5.580970 35 Cd 7.034276 11.908343 5.298758 10.418291 4.493482 36 Cd 7.065919 9.594496 5.263431 8.753376 4.486741 37 Se 5.122615 8.847257 7.588271 7.377553 6.307100 38 Se 5.199544 5.391574 7.591426 4.789651 6.322536 39 Cd 7.341696 11.425026 8.042546 9.929562 6.774053 40 Se 8.983391 13.492829 7.971788 11.977734 6.943879 41 Cd 7.408388 7.935258 8.020812 7.442679 6.779287 42 Se 9.035050 10.355623 7.935816 9.777805 6.945976 43 Cd 7.044186 11.002418 5.277185 10.265745 7.665697 44 Se 5.147393 7.616841 7.580185 7.178878 8.836141 45 Se 9.002362 12.290632 7.944768 11.789700 10.317094 46 Cd 7.365573 10.129381 8.024616 9.728170 9.932393 6 7 8 9 10 6 C 0.000000 7 Cd 9.588969 0.000000 8 C 1.526054 10.536127 0.000000 9 Cd 9.149314 4.305404 9.826790 0.000000 10 O 2.476442 11.309617 1.250569 10.842751 0.000000 11 H 1.092153 10.226621 2.102832 10.034344 2.669818 12 Se 4.082694 6.433311 4.480057 6.416641 5.087576 13 O 3.731527 10.659358 4.224710 8.934127 5.364080 14 Se 6.133232 4.586241 7.442387 6.432083 8.200007 15 O 2.731637 11.496796 3.142361 10.471233 3.965115 16 Se 5.399101 6.402047 6.326954 4.508036 7.513925 17 O 2.395614 10.827481 1.381784 9.549300 2.305857 18 Se 8.768967 5.202762 9.058686 6.786215 9.372889 19 H 3.688008 12.333791 3.898011 11.098083 4.632391 20 Se 8.303235 6.781716 8.232138 5.203019 8.819361 21 H 3.270257 11.559533 1.966900 10.170400 2.416534 22 Cd 5.672667 7.067473 5.602075 5.555264 6.296631 23 S 2.799337 7.971100 4.223250 7.582381 5.272594 24 Cd 6.337641 5.575145 6.760436 7.067730 7.051721 25 Se 10.422601 2.684483 11.604835 5.189832 12.498205 26 H 2.173070 8.791935 2.794351 7.511981 4.033582 27 Se 9.860816 2.691388 10.784180 6.786684 11.311606 28 Se 8.992589 6.792058 9.323243 2.692289 10.354544 29 H 1.100156 8.765854 2.116867 8.679952 2.827048 30 Se 9.999489 5.215806 10.926200 2.685117 12.054555 31 Cd 7.488386 3.917576 8.519498 7.049514 9.015163 32 Cd 8.207824 3.915169 9.528156 5.548444 10.452621 33 Cd 7.817279 5.594573 8.912000 3.938991 10.072193 34 Cd 6.458722 7.097809 6.823008 3.923199 7.931675 35 Cd 10.163809 4.503112 10.750716 7.682506 11.070706 36 Cd 9.343909 7.665746 9.309294 4.499035 10.112822 37 Se 6.709375 6.312409 7.438059 8.827765 7.571545 38 Se 5.411996 8.865994 5.163771 6.311883 6.097297 39 Cd 9.250187 6.785646 9.821445 9.936591 9.841122 40 Se 11.431589 6.952150 11.940631 10.335568 12.011413 41 Cd 8.009469 9.946881 7.572725 6.774290 8.338802 42 Se 10.342867 10.323163 9.968663 6.939187 10.685272 43 Cd 11.249829 4.501751 12.370670 4.490292 13.420866 44 Se 8.259780 6.309715 9.624792 6.299681 10.701370 45 Se 12.888308 6.944143 14.123805 6.937345 15.217011 46 Cd 10.847082 6.778258 12.165964 6.768461 13.261094 11 12 13 14 15 11 H 0.000000 12 Se 4.961451 0.000000 13 O 4.086586 6.419468 0.000000 14 Se 6.429182 4.759538 7.602803 0.000000 15 O 2.532166 6.559142 2.283557 7.859710 0.000000 16 Se 6.150737 4.733388 4.604951 4.762402 6.151944 17 O 3.109886 4.895188 3.584086 8.045411 3.087100 18 Se 9.526009 4.768527 11.041665 6.689501 11.316793 19 H 3.472124 7.460132 2.400013 8.737031 0.987299 20 Se 9.343100 4.769250 9.373281 8.111595 10.277448 21 H 3.891372 5.474505 4.317008 8.940473 3.782029 22 Cd 6.734723 2.704157 6.869319 6.755055 7.616002 23 S 3.105945 4.420454 3.486686 4.250355 3.692556 24 Cd 6.988345 2.707564 9.019213 4.962382 8.972925 25 Se 10.910320 8.098127 10.911029 4.781090 11.878032 26 H 3.093545 3.850849 2.583581 5.976130 3.170555 27 Se 10.345437 6.680085 11.748219 4.778938 12.096358 28 Se 9.993318 6.681066 8.254456 8.124039 10.010794 29 H 1.763847 3.207269 4.580928 5.394032 3.797825 30 Se 10.726297 8.093894 9.111621 6.694495 10.823438 31 Cd 7.846049 4.951034 9.682084 2.692535 9.730455 32 Cd 8.570666 6.728874 8.658730 2.698039 9.460884 33 Cd 8.416631 6.770342 6.852803 4.976906 8.431932 34 Cd 7.445409 4.970262 5.633374 6.792597 7.338776 35 Cd 10.742564 6.487356 12.499239 6.494406 12.688977 36 Cd 10.421890 6.493734 9.328970 9.228406 10.749041 37 Se 6.965731 4.451521 9.757162 4.448390 9.269929 38 Se 6.477281 4.481408 5.166218 7.935826 6.398686 39 Cd 9.547660 6.466953 12.291747 6.472158 11.871092 40 Se 11.846504 8.134276 14.248596 8.137722 14.067790 41 Cd 9.076518 6.500111 7.543825 10.055570 8.902926 42 Se 11.428089 8.162709 9.937343 11.466159 11.386151 43 Cd 11.828168 9.208355 10.848732 6.502916 12.264908 44 Se 8.540309 7.888080 7.576408 4.457976 8.702676 45 Se 13.329479 11.437321 12.049001 8.152534 13.502474 46 Cd 11.177959 10.017470 9.945836 6.484762 11.265682 16 17 18 19 20 16 Se 0.000000 17 O 6.041540 0.000000 18 Se 8.064357 9.485087 0.000000 19 H 6.738558 3.624941 12.226101 0.000000 20 Se 6.645008 7.987329 4.402048 10.977413 0.000000 21 H 6.863857 0.982753 9.876180 4.160103 8.193985 22 Cd 4.924129 5.357121 5.154316 8.330742 2.680051 23 S 3.460975 4.551155 8.732957 4.521918 8.396845 24 Cd 6.725181 7.410531 2.680042 9.922266 5.158505 25 Se 6.658378 11.870848 7.810499 12.632961 9.010743 26 H 3.620155 2.509062 8.528958 3.915360 7.197314 27 Se 8.077463 11.377676 4.600878 13.023281 7.800577 28 Se 4.739692 8.702501 7.807662 10.493022 4.603893 29 H 5.287253 3.102163 7.778815 4.767503 7.707284 30 Se 4.728481 10.639308 9.026567 11.347703 7.813769 31 Cd 6.717187 9.267010 4.890253 10.680178 7.693373 32 Cd 4.943024 9.861251 7.960954 10.205888 8.908375 33 Cd 2.715627 8.723196 8.956255 8.962050 8.016005 34 Cd 2.704948 6.174973 7.714382 7.829558 4.887881 35 Cd 9.180500 11.358001 2.722513 13.640639 6.852994 36 Cd 6.465362 8.710181 6.843307 11.283204 2.716545 37 Se 7.867267 8.433393 4.756886 10.257200 7.860529 38 Se 4.480647 4.287321 7.873672 6.856366 4.751610 39 Cd 9.990984 10.773144 4.503864 12.857602 8.617625 40 Se 11.408977 12.755999 4.594043 15.047979 8.992349 41 Cd 6.486717 6.617347 8.624129 9.246535 4.498332 42 Se 8.129922 9.101922 8.996599 11.751586 4.599863 43 Cd 6.464716 12.345069 9.409337 12.874711 9.403164 44 Se 4.481047 9.725852 10.145495 9.242810 10.152517 45 Se 8.133683 14.085453 11.982591 14.007209 11.979710 46 Cd 6.485037 12.184947 11.449070 11.750667 11.450704 21 22 23 24 25 21 H 0.000000 22 Cd 5.662443 0.000000 23 S 5.532982 6.026505 0.000000 24 Cd 7.905974 4.408390 6.491637 0.000000 25 Se 12.715291 8.916380 8.223338 7.706872 0.000000 26 H 3.430217 4.589003 2.448345 6.486013 9.549503 27 Se 12.079669 7.970970 8.653794 4.885321 4.422733 28 Se 9.139300 4.881010 7.940101 7.982059 7.813232 29 H 3.908530 5.177819 2.836995 5.286098 9.749986 30 Se 11.380691 7.694184 7.831212 8.931208 4.613121 31 Cd 10.024204 6.960308 6.392672 3.630440 5.152492 32 Cd 10.775192 8.017250 5.803725 6.955112 2.682547 33 Cd 9.567924 6.998998 5.387533 8.066615 4.891202 34 Cd 6.705174 3.625704 5.536911 6.991097 8.001639 35 Cd 11.884223 7.475240 9.661325 4.038502 6.867270 36 Cd 8.915347 4.047173 9.043581 7.478393 9.394266 37 Se 9.040196 6.830827 6.676664 2.733398 7.870402 38 Se 4.512550 2.745449 5.782459 6.858456 10.171022 39 Cd 11.281386 8.347244 9.251331 3.954832 8.640729 40 Se 13.220992 9.457277 11.277618 5.442354 9.010691 41 Cd 6.572622 3.983821 8.382112 8.373169 11.454056 42 Se 9.051212 5.474111 10.491244 9.479166 11.971340 43 Cd 13.167000 9.403590 8.867148 9.416654 2.724106 44 Se 10.671312 8.895651 5.492815 8.894238 4.750353 45 Se 14.956534 11.778502 10.256958 11.788210 4.591632 46 Cd 13.101867 10.696768 8.108363 10.701787 4.502401 26 27 28 29 30 26 H 0.000000 27 Se 9.641925 0.000000 28 Se 7.070826 9.023609 0.000000 29 H 2.556126 8.875149 8.743016 0.000000 30 Se 8.307352 7.828733 4.418403 9.676669 0.000000 31 Cd 7.603162 2.681892 8.918176 6.499623 7.969082 32 Cd 7.487753 5.154946 7.706206 7.641225 4.890456 33 Cd 6.251350 7.729611 5.204328 7.604262 2.677932 34 Cd 4.442856 8.951559 2.673761 6.355999 5.166503 35 Cd 10.096627 2.717784 9.409959 9.106443 9.423547 36 Cd 7.708418 9.391574 2.723623 8.991927 6.863530 37 Se 7.466315 4.756232 10.143754 5.625214 10.144396 38 Se 3.701846 10.168772 4.754584 5.455384 7.878660 39 Cd 9.907462 4.509616 11.446235 8.154007 11.457198 40 Se 11.804548 4.591484 11.985400 10.332869 11.999891 41 Cd 6.356600 11.452412 4.495358 8.005918 8.631456 42 Se 8.684117 11.976050 4.578189 10.202846 8.991907 43 Cd 9.919575 6.874300 6.865454 10.777381 2.729626 44 Se 7.245801 7.870176 7.890732 8.042037 4.753898 45 Se 11.587569 9.010290 9.009136 12.538321 4.596475 46 Cd 9.679010 8.637656 8.646304 10.589585 4.504388 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.378858 0.000000 33 Cd 6.972526 3.628338 0.000000 34 Cd 8.052398 6.994290 4.465154 0.000000 35 Cd 4.047047 7.468265 9.441142 9.431339 0.000000 36 Cd 9.397045 9.401410 7.525835 4.045003 8.973421 37 Se 2.748132 6.818610 8.905516 8.909123 4.584273 38 Se 8.913232 8.917111 6.897451 2.743961 10.067405 39 Cd 3.982088 8.345952 10.717595 10.712073 3.370401 40 Se 5.459977 9.452023 11.809693 11.801416 2.675675 41 Cd 10.705317 10.708486 8.413150 3.964858 11.032033 42 Se 11.782751 11.779548 9.506378 5.443849 11.362889 43 Cd 7.472183 4.051093 4.037637 7.499288 8.999899 44 Se 6.818798 2.742732 2.722476 6.880111 10.052725 45 Se 9.455071 5.468755 5.436616 9.487996 11.374193 46 Cd 8.346070 3.983680 3.945203 8.391533 11.037578 36 37 38 39 40 36 Cd 0.000000 37 Se 10.045262 0.000000 38 Se 4.589989 8.925099 0.000000 39 Cd 11.017738 2.652395 10.799574 0.000000 40 Se 11.352513 5.021065 12.101205 2.546561 0.000000 41 Cd 3.367222 10.802208 2.659433 12.280647 13.160548 42 Se 2.676178 12.100486 5.029021 13.162346 13.577550 43 Cd 8.982181 10.054847 10.074986 11.044236 11.381785 44 Se 10.071407 8.896717 8.954921 10.784882 12.087141 45 Se 11.365241 12.092033 12.119987 13.172263 13.590376 46 Cd 11.042133 10.787412 10.829277 12.284636 13.167546 41 42 43 44 45 41 Cd 0.000000 42 Se 2.545750 0.000000 43 Cd 11.038010 11.355061 0.000000 44 Se 10.830259 12.114181 4.582929 0.000000 45 Se 13.175443 13.571912 2.671015 5.028564 0.000000 46 Cd 12.308027 13.171104 3.365017 2.657258 2.550009 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.178689 -0.011771 2.375113 2 6 0 -2.986333 -1.809305 6.367143 3 34 0 0.586778 0.064624 -3.326916 4 6 0 -2.508608 -0.705414 5.429109 5 48 0 -1.242918 1.860634 -2.437047 6 6 0 -2.741265 0.754333 5.900270 7 48 0 2.834832 0.628689 -1.899709 8 6 0 -4.193496 1.222461 5.927169 9 48 0 -0.262982 -2.327151 -2.350337 10 8 0 -4.614711 2.278325 6.448373 11 1 0 -2.355613 0.931323 6.906622 12 34 0 -2.050118 1.972001 2.065171 13 8 0 -3.375110 -2.921529 6.003106 14 34 0 2.471868 0.616843 2.672131 15 8 0 -3.341212 -1.294219 7.604776 16 34 0 -0.959867 -2.634033 2.092924 17 8 0 -5.043170 0.213176 5.516407 18 34 0 -0.725448 4.421357 -1.805844 19 1 0 -3.826562 -1.956105 8.153504 20 34 0 -3.890896 1.402037 -2.297445 21 1 0 -5.984302 0.490632 5.572013 22 48 0 -3.860439 0.939287 0.342178 23 16 0 -0.659320 -0.933575 5.092335 24 48 0 -0.694579 3.967176 0.835253 25 34 0 4.663026 -1.196910 -1.170777 26 1 0 -3.028610 -0.864289 4.479099 27 34 0 3.646440 3.106940 -1.234024 28 34 0 -2.844904 -3.080992 -2.232761 29 1 0 -2.208671 1.439342 5.223922 30 34 0 1.343836 -4.363559 -1.656773 31 48 0 2.748661 2.908094 1.285301 32 48 0 3.755911 -1.352868 1.348921 33 48 0 1.177841 -3.877935 0.971522 34 48 0 -3.059508 -2.596549 0.387975 35 48 0 1.915382 5.034164 -2.055965 36 48 0 -4.535633 -1.119345 -3.076266 37 34 0 1.278691 4.897998 2.481836 38 34 0 -5.159067 -1.200344 1.470465 39 48 0 2.063117 6.801813 0.809902 40 34 0 2.611713 7.568735 -1.555652 41 48 0 -6.769530 -1.612191 -0.605438 42 34 0 -7.135321 -1.753036 -3.120832 43 48 0 3.983576 -3.723937 -1.927900 44 34 0 3.348029 -3.753754 2.610649 45 34 0 5.746754 -5.653929 -1.379577 46 48 0 4.913565 -5.146388 0.976424 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0095390 0.0093669 0.0068384 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5328.9283322450 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20178 LenP2D= 50089. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7525 S= 0.5012 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 1 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -1384.37636619 A.U. after 23 cycles Convg = 0.2970D-08 -V/T = 2.1932 = 0.0000 = 0.0000 = 0.5000 = 0.7528 S= 0.5014 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7528, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20178 LenP2D= 50089. 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 0.000556612 0.003957122 -0.005856705 2 6 0.041064133 -0.016003016 -0.004741245 3 34 -0.000776108 0.000704411 -0.003867695 4 6 0.000156999 0.004962331 0.001046006 5 48 -0.000078494 -0.000618459 0.003701499 6 6 0.006326383 0.004032292 0.006318096 7 48 0.001352933 -0.001178514 0.003758106 8 6 -0.004939386 0.004561045 -0.028639798 9 48 0.001313159 -0.000012927 0.004217674 10 8 -0.010614501 -0.006612554 0.017138714 11 1 -0.002637224 0.000489697 -0.000512456 12 34 -0.000554036 -0.001161761 0.002178681 13 8 -0.017483617 0.000856784 0.003680766 14 34 0.000096117 -0.001531197 0.001924742 15 8 -0.009045965 0.008378688 -0.006154641 16 34 -0.000782424 -0.000002949 0.001629620 17 8 0.006623777 -0.003514742 0.006912573 18 34 0.001740548 -0.001902565 -0.000666706 19 1 -0.001328574 0.001718249 0.003534877 20 34 0.001830214 0.001806901 0.000035827 21 1 0.000806632 -0.001387517 -0.000816893 22 48 0.000930600 0.002355828 -0.000873816 23 16 -0.005347541 0.001075776 0.005268020 24 48 0.000855612 -0.001852168 -0.001777341 25 34 0.000180045 0.002045640 0.000119891 26 1 -0.002229512 0.000052829 -0.000636170 27 34 -0.003062484 0.000281773 0.000221033 28 34 -0.003179978 -0.000409495 -0.000073595 29 1 -0.001221645 -0.000610716 -0.000720816 30 34 0.000196382 -0.002249102 -0.000808952 31 48 -0.001544840 0.000599783 -0.000874719 32 48 0.001344328 0.002414748 -0.000787093 33 48 0.000788237 -0.001652426 -0.001682125 34 48 -0.000821342 -0.000664506 -0.001971407 35 48 0.001922433 0.002709442 0.000553217 36 48 0.001732033 -0.002791568 -0.000556680 37 34 0.001521278 0.003049925 0.000205752 38 34 0.001346200 -0.002616033 -0.000325415 39 48 -0.000336705 -0.000285547 -0.000160023 40 34 0.000592782 0.000797557 0.000339493 41 48 -0.000518466 0.000734572 -0.000207394 42 34 0.000606928 -0.000949485 -0.000065792 43 48 -0.002360275 0.000189178 0.000437245 44 34 -0.004207785 0.000147908 -0.000168744 45 34 -0.001309446 -0.000016896 -0.000304587 46 48 0.000495980 0.000101666 0.000028975 ------------------------------------------------------------------- Cartesian Forces: Max 0.041064133 RMS 0.005643574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018689976 RMS 0.002184039 Search for a local minimum. Step number 12 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 DE= 5.03D-03 DEPred=-1.79D-02 R=-2.80D-01 Trust test=-2.80D-01 RLast= 3.28D+00 DXMaxT set to 1.23D+00 ITU= -1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.60279. Iteration 1 RMS(Cart)= 0.11903960 RMS(Int)= 0.04367511 Iteration 2 RMS(Cart)= 0.04459292 RMS(Int)= 0.01002086 Iteration 3 RMS(Cart)= 0.00833899 RMS(Int)= 0.00637867 Iteration 4 RMS(Cart)= 0.00032331 RMS(Int)= 0.00637280 Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00637280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.18683 0.00037 0.00684 0.00000 0.01384 5.20067 R2 5.17827 0.00051 0.01043 0.00000 0.01750 5.19578 R3 5.19799 0.00131 0.00091 0.00000 0.00808 5.20607 R4 5.49778 -0.00157 -0.04120 0.00000 -0.04120 5.45658 R5 2.88250 -0.00049 0.00302 0.00000 0.00302 2.88552 R6 2.33036 0.00690 -0.00172 0.00000 -0.00172 2.32864 R7 2.62052 0.00274 -0.00442 0.00000 -0.00442 2.61610 R8 5.12855 0.00015 -0.03303 0.00000 -0.04947 5.07907 R9 5.14368 -0.00028 -0.03790 0.00000 -0.05433 5.08935 R10 5.13936 -0.00025 -0.03896 0.00000 -0.05538 5.08397 R11 2.93181 -0.00601 -0.00109 0.00000 -0.00109 2.93071 R12 3.57820 0.00718 0.00328 0.00000 0.00328 3.58148 R13 2.06851 -0.00121 0.00222 0.00000 0.00222 2.07073 R14 5.07893 0.00141 0.00700 0.00000 0.00313 5.08206 R15 5.08529 0.00138 0.00705 0.00000 0.00330 5.08859 R16 2.88383 -0.00208 -0.00557 0.00000 -0.00557 2.87825 R17 2.06387 0.00137 -0.00016 0.00000 -0.00016 2.06371 R18 2.07899 -0.00122 -0.00008 0.00000 -0.00008 2.07891 R19 5.07294 0.00183 0.01046 0.00000 0.00683 5.07976 R20 5.08599 0.00115 0.00378 0.00000 0.00005 5.08603 R21 2.36323 -0.01869 -0.01815 0.00000 -0.01815 2.34508 R22 2.61119 0.00422 0.00597 0.00000 0.00597 2.61717 R23 5.08769 0.00153 0.00630 0.00000 0.00257 5.09026 R24 5.07413 0.00192 0.01106 0.00000 0.00717 5.08131 R25 5.11012 -0.00020 -0.00945 0.00000 -0.00693 5.10319 R26 5.11655 0.00032 -0.00993 0.00000 -0.00722 5.10933 R27 5.08815 0.00079 -0.00400 0.00000 -0.00144 5.08671 R28 5.09856 0.00001 -0.00711 0.00000 -0.00463 5.09393 R29 1.86572 -0.00331 -0.00244 0.00000 -0.00244 1.86328 R30 5.13179 0.00035 -0.01520 0.00000 -0.01245 5.11934 R31 5.11161 0.00091 -0.01003 0.00000 -0.00737 5.10424 R32 1.85713 0.00157 0.00065 0.00000 0.00065 1.85778 R33 5.06455 0.00173 0.01768 0.00000 0.01881 5.08335 R34 5.14480 0.00310 0.04059 0.00000 0.04467 5.18947 R35 5.06456 0.00117 0.01823 0.00000 0.01919 5.08376 R36 5.13353 0.00312 0.04136 0.00000 0.04525 5.17878 R37 5.18815 0.00213 0.02950 0.00000 0.03022 5.21837 R38 5.16537 0.00237 0.03465 0.00000 0.03529 5.20067 R39 5.06928 0.00118 0.02051 0.00000 0.02145 5.09073 R40 5.14781 0.00273 0.03508 0.00000 0.03910 5.18691 R41 5.06804 0.00161 0.01921 0.00000 0.02019 5.08823 R42 5.13587 0.00333 0.04320 0.00000 0.04728 5.18314 R43 5.05268 0.00157 0.02146 0.00000 0.02245 5.07513 R44 5.14690 0.00340 0.04275 0.00000 0.04668 5.19358 R45 5.06056 0.00138 0.02131 0.00000 0.02244 5.08300 R46 5.15825 0.00292 0.03354 0.00000 0.03755 5.19579 R47 5.19322 0.00190 0.02571 0.00000 0.02639 5.21961 R48 5.18301 0.00260 0.02993 0.00000 0.03055 5.21356 R49 5.14473 0.00240 0.04219 0.00000 0.04291 5.18764 R50 5.18533 0.00138 0.02736 0.00000 0.02819 5.21352 R51 6.36913 -0.00040 -0.02596 0.00000 -0.02666 6.34247 R52 5.05629 0.00094 0.00508 0.00000 0.00522 5.06151 R53 6.36313 -0.00050 -0.02760 0.00000 -0.02830 6.33482 R54 5.05724 0.00102 0.00535 0.00000 0.00549 5.06273 R55 5.01230 -0.00052 -0.01100 0.00000 -0.01064 5.00166 R56 5.02560 -0.00092 -0.01684 0.00000 -0.01654 5.00906 R57 4.81230 0.00009 0.00284 0.00000 0.00312 4.81542 R58 4.81077 0.00011 0.00259 0.00000 0.00283 4.81360 R59 5.04749 0.00134 0.01101 0.00000 0.01115 5.05864 R60 6.35896 -0.00027 -0.02165 0.00000 -0.02234 6.33663 R61 5.02149 -0.00087 -0.01421 0.00000 -0.01388 5.00761 R62 4.81882 -0.00042 -0.00163 0.00000 -0.00138 4.81744 A1 2.10128 0.00031 -0.01168 0.00000 -0.01088 2.09039 A2 2.07578 -0.00008 -0.00111 0.00000 0.00042 2.07620 A3 1.79448 0.00143 0.01616 0.00000 0.01559 1.81007 A4 2.09962 -0.00037 -0.00393 0.00000 -0.00302 2.09660 A5 1.70242 0.00148 -0.04085 0.00000 -0.04183 1.66060 A6 1.31485 -0.00193 0.11157 0.00000 0.11074 1.42559 A7 2.17720 -0.00023 0.01125 0.00000 0.01524 2.19244 A8 1.93926 0.00453 0.00580 0.00000 0.00978 1.94904 A9 2.11507 0.00120 0.01408 0.00000 0.01808 2.13315 A10 1.82116 0.00030 0.15746 0.00000 0.20090 2.02206 A11 1.82720 0.00044 0.15613 0.00000 0.19983 2.02703 A12 1.82557 0.00040 0.15837 0.00000 0.20180 2.02737 A13 2.03442 -0.00495 -0.01108 0.00000 -0.01107 2.02335 A14 1.90503 0.00061 0.00030 0.00000 0.00028 1.90531 A15 1.85449 0.00076 0.00949 0.00000 0.00953 1.86402 A16 1.89004 0.00239 0.01281 0.00000 0.01279 1.90283 A17 1.90593 0.00227 -0.00969 0.00000 -0.00969 1.89624 A18 1.86723 -0.00088 -0.00153 0.00000 -0.00155 1.86568 A19 2.18673 0.00052 -0.04038 0.00000 -0.04056 2.14618 A20 2.17443 0.00031 -0.03360 0.00000 -0.03272 2.14171 A21 1.91733 -0.00071 0.04727 0.00000 0.06533 1.98266 A22 2.02271 -0.00540 -0.02215 0.00000 -0.02210 2.00061 A23 1.95990 -0.00078 -0.00344 0.00000 -0.00352 1.95638 A24 1.90344 0.00125 -0.00720 0.00000 -0.00712 1.89633 A25 1.84427 0.00332 0.02172 0.00000 0.02174 1.86601 A26 1.85514 0.00242 0.00078 0.00000 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0.03842 0.00000 0.03813 1.31936 D189 -0.36973 -0.00003 0.02704 0.00000 0.02682 -0.34291 D190 1.51431 -0.00094 -0.00796 0.00000 -0.00780 1.50651 D191 -3.12057 -0.00025 0.00739 0.00000 0.00749 -3.11308 D192 -1.29075 -0.00048 -0.03161 0.00000 -0.03122 -1.32197 D193 0.35755 0.00020 -0.01626 0.00000 -0.01593 0.34162 D194 1.01705 -0.00030 0.01460 0.00000 0.01827 1.03532 D195 -1.01018 0.00026 -0.02036 0.00000 -0.02399 -1.03417 D196 -1.01073 0.00020 -0.01088 0.00000 -0.01445 -1.02518 D197 1.01772 -0.00026 0.02239 0.00000 0.02603 1.04375 D198 -0.73143 -0.00009 0.00155 0.00000 -0.00082 -0.73225 D199 -0.73908 -0.00005 0.00661 0.00000 0.00431 -0.73477 D200 0.72239 0.00010 0.00803 0.00000 0.01028 0.73267 D201 0.71475 0.00014 0.01309 0.00000 0.01541 0.73016 D202 0.71763 0.00013 -0.00178 0.00000 0.00055 0.71818 D203 0.73092 0.00011 -0.01575 0.00000 -0.01346 0.71746 D204 -0.73117 -0.00022 -0.00881 0.00000 -0.01108 -0.74225 D205 -0.71787 -0.00024 -0.02279 0.00000 -0.02509 -0.74296 D206 1.01232 -0.00024 0.02220 0.00000 0.02578 1.03810 D207 -1.01505 0.00023 -0.01645 0.00000 -0.02012 -1.03517 D208 -0.72292 0.00000 -0.00905 0.00000 -0.01132 -0.73425 D209 -0.72005 -0.00015 -0.01420 0.00000 -0.01651 -0.73656 D210 0.73504 0.00010 -0.00183 0.00000 0.00049 0.73553 D211 0.73791 -0.00005 -0.00699 0.00000 -0.00469 0.73322 Item Value Threshold Converged? Maximum Force 0.018690 0.000450 NO RMS Force 0.002184 0.000300 NO Maximum Displacement 1.237535 0.001800 NO RMS Displacement 0.142091 0.001200 NO Predicted change in Energy=-4.161922D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.032082 0.603460 -3.903039 2 6 0 -5.237058 -0.907969 -8.895074 3 34 0 -4.538654 -0.335203 1.210142 4 6 0 -4.555121 -0.316220 -7.663665 5 48 0 -1.967088 -0.247971 0.433395 6 6 0 -3.305210 0.560486 -7.936246 7 48 0 -5.845569 2.019605 1.211842 8 6 0 -2.094743 -0.204100 -8.455888 9 48 0 -5.951054 -2.475020 0.395189 10 8 0 -1.149240 0.275560 -9.100822 11 1 0 -3.510726 1.356566 -8.655016 12 34 0 -2.282481 0.547342 -4.005272 13 8 0 -6.218920 -1.652469 -8.883437 14 34 0 -6.325024 2.926383 -3.201608 15 8 0 -4.516956 -0.654006 -10.049831 16 34 0 -6.419445 -1.774435 -4.005503 17 8 0 -2.190784 -1.553840 -8.160841 18 34 0 -0.581502 2.046518 0.214616 19 1 0 -4.904086 -1.115363 -10.830529 20 34 0 -0.679053 -2.385651 -0.577681 21 1 0 -1.410212 -2.051441 -8.491870 22 48 0 -1.552481 -1.879030 -3.071208 23 16 0 -5.818348 0.697798 -6.679825 24 48 0 -1.452850 2.469962 -2.294869 25 34 0 -8.520080 2.183813 0.997637 26 1 0 -4.260007 -1.159447 -7.029144 27 34 0 -4.578875 4.386572 1.020386 28 34 0 -4.779718 -4.686224 -0.601953 29 1 0 -2.992520 1.030617 -6.992082 30 34 0 -8.629437 -2.451802 0.158621 31 48 0 -4.579137 4.287571 -1.670371 32 48 0 -8.418352 2.144416 -1.694054 33 48 0 -8.536758 -1.468851 -2.343433 34 48 0 -4.741982 -3.685043 -3.093716 35 48 0 -1.859452 4.206629 1.329117 36 48 0 -2.054466 -4.733195 -0.249710 37 34 0 -2.328421 4.941094 -3.132002 38 34 0 -2.508441 -3.893934 -4.699663 39 48 0 -1.142172 6.299519 -1.194773 40 34 0 -0.518386 6.524286 1.265663 41 48 0 -1.419543 -5.886755 -3.332520 42 34 0 -0.833086 -6.961385 -1.098755 43 48 0 -9.790871 -0.231420 1.290297 44 34 0 -10.159087 0.588193 -3.163584 45 34 0 -12.465885 -0.151691 1.228470 46 48 0 -11.943634 0.284074 -1.228395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.219851 0.000000 3 Se 5.221990 10.145502 0.000000 4 C 3.900719 1.526949 8.873842 0.000000 5 Cd 5.378084 9.906999 2.687731 8.500879 0.000000 6 C 4.387561 2.609166 9.272543 1.550867 8.514403 7 Cd 5.369286 10.539958 2.693167 9.268007 4.559659 8 C 5.478006 3.249994 9.971060 2.587208 8.890308 9 Cd 5.366220 9.448515 2.690323 8.458970 4.564339 10 O 6.496224 4.260672 10.870930 3.743747 9.583540 11 H 5.046085 2.857616 10.061811 2.207204 9.357166 12 Se 2.752074 5.895560 5.750630 4.392547 4.520371 13 O 5.594834 1.232262 10.316919 2.457974 10.337023 14 Se 2.749486 6.949927 5.769973 5.792839 6.502412 15 O 6.295206 1.384380 11.264506 2.410258 10.796514 16 Se 2.754933 5.104577 5.728151 4.357091 6.469729 17 O 5.554799 3.199380 9.737191 2.714586 8.695759 18 Se 6.232589 10.648458 4.724693 9.134522 2.689311 19 H 7.138686 1.974808 12.071451 3.284727 11.672801 20 Se 6.240325 9.598854 4.721987 8.337722 2.692765 21 H 6.420577 4.014331 10.337391 3.686104 9.122662 22 Cd 4.354575 6.959632 5.443398 5.705162 3.887737 23 S 2.887499 2.797090 8.059545 1.895235 8.143990 24 Cd 4.345221 8.324262 5.447590 6.797856 3.885231 25 Se 6.219347 10.872124 4.716180 9.848310 7.012392 26 H 3.671031 2.121218 8.285098 1.095783 7.859882 27 Se 6.225549 11.259739 4.725757 9.875706 5.352100 28 Se 6.240321 9.124705 4.719447 8.307536 5.355457 29 H 3.726186 3.523840 8.457687 2.169496 7.604209 30 Se 6.226771 9.790866 4.724425 9.074631 7.022768 31 Cd 4.331587 8.923163 5.446928 7.557450 5.640902 32 Cd 4.326775 8.443481 5.443796 7.524330 7.201968 33 Cd 4.360000 7.357079 5.467896 6.744395 7.236151 34 Cd 4.373834 6.450814 5.457652 5.680521 5.652788 35 Cd 7.100977 11.920630 5.274516 10.420793 4.545037 36 Cd 7.119894 9.975148 5.257822 8.984969 4.537786 37 Se 5.169077 8.711183 7.181828 7.289274 6.306267 38 Se 5.218230 5.827762 7.191115 5.076834 6.319367 39 Cd 7.410209 11.314177 7.831937 9.862189 6.797135 40 Se 9.063394 13.444138 7.950989 11.950759 6.975304 41 Cd 7.449754 8.384733 7.822044 7.721498 6.802780 42 Se 9.095189 10.808396 7.935271 10.055337 6.978780 43 Cd 7.093225 11.177510 5.253854 10.372739 7.870586 44 Se 5.180077 7.701613 7.181323 7.243834 8.985893 45 Se 9.064439 12.462505 7.929376 11.902828 10.529299 46 Cd 7.417902 10.255588 7.820722 9.816475 10.127985 6 7 8 9 10 6 C 0.000000 7 Cd 9.605725 0.000000 8 C 1.523106 10.605591 0.000000 9 Cd 9.253519 4.569432 9.918154 0.000000 10 O 2.466906 11.465087 1.240963 10.990784 0.000000 11 H 1.092067 10.161003 2.116682 10.126325 2.635134 12 Se 4.061860 6.487020 4.517510 6.477435 5.227115 13 O 3.779424 10.748868 4.391971 9.318866 5.428278 14 Se 6.093730 4.531077 7.436576 6.500151 8.283497 15 O 2.722234 11.650694 2.934311 10.699120 3.620251 16 Se 5.531822 6.476477 6.401166 4.480659 7.611820 17 O 2.400576 10.675867 1.384946 9.391158 2.305447 18 Se 8.721435 5.357760 9.084758 7.022037 9.499263 19 H 3.706986 12.479306 3.789687 11.356124 4.361814 20 Se 8.350144 7.021507 8.296354 5.361758 8.941312 21 H 3.274431 11.419624 1.970417 9.988918 2.419476 22 Cd 5.717683 7.209332 5.665176 5.631923 6.415692 23 S 2.813060 8.001644 4.222920 7.755012 5.276369 24 Cd 6.237184 5.638779 6.746910 7.205768 7.157413 25 Se 10.471119 2.688096 11.677167 5.354211 12.647117 26 H 2.166250 8.974086 2.763450 7.727295 4.003494 27 Se 9.822547 2.691413 10.818732 7.025326 11.449963 28 Se 9.137505 7.028088 9.433071 2.693648 10.489540 29 H 1.100111 8.741988 2.115008 8.695642 2.900788 30 Se 10.146337 5.371469 11.043739 2.688911 12.211844 31 Cd 7.401030 3.880035 8.508265 7.202870 9.114386 32 Cd 8.223017 3.883171 9.551228 5.638412 10.544800 33 Cd 7.922554 5.661431 8.970021 3.898499 10.162711 34 Cd 6.598404 7.231787 6.919374 3.885675 8.042356 35 Cd 10.061388 4.548182 10.735745 7.890365 11.168766 36 Cd 9.416489 7.880920 9.373136 4.549576 10.210252 37 Se 6.574543 6.306695 7.407523 8.975706 7.667104 38 Se 5.563467 9.002903 5.281595 6.310501 6.213075 39 Cd 9.113874 6.799368 9.794297 10.131430 9.939504 40 Se 11.314081 6.976670 11.927474 10.547944 12.120584 41 Cd 8.143523 10.136640 7.680975 6.787513 8.445147 42 Se 10.461417 10.541443 10.068768 6.967993 10.793814 43 Cd 11.305751 4.542981 12.418505 4.536426 13.524429 44 Se 8.351928 6.308702 9.678319 6.305211 10.794715 45 Se 12.977564 6.967308 14.189790 6.966724 15.327859 46 Cd 10.940476 6.793616 12.226022 6.794089 13.360168 11 12 13 14 15 11 H 0.000000 12 Se 4.876838 0.000000 13 O 4.054723 6.643133 0.000000 14 Se 6.334371 4.758977 7.297967 0.000000 15 O 2.645828 6.555365 2.292179 7.936400 0.000000 16 Se 6.315202 4.743956 4.883577 4.769995 6.434961 17 O 3.233717 4.657481 4.093623 7.858647 3.128747 18 Se 9.366256 4.790440 11.324203 6.740385 11.319872 19 H 3.575575 7.498102 2.410070 8.749583 0.986007 20 Se 9.341622 4.787672 10.010658 8.184111 10.365796 21 H 4.006656 5.257764 4.841092 8.770460 3.745921 22 Cd 6.744087 2.700492 7.457143 6.773932 7.680493 23 S 3.108130 4.436014 3.246555 4.161887 3.857193 24 Cd 6.776870 2.703744 9.116967 4.976804 8.904344 25 Se 10.906497 8.161788 10.846567 4.796180 12.088208 26 H 3.087912 3.995940 2.742046 5.967272 3.073442 27 Se 10.194865 6.728325 11.715182 4.796501 12.163921 28 Se 10.147782 6.723763 8.936328 8.191334 10.275710 29 H 1.772041 3.107852 4.602807 5.391401 3.809421 30 Se 10.880490 8.161907 9.391930 6.747320 11.151550 31 Cd 7.649677 4.971490 9.486901 2.691773 9.728227 32 Cd 8.553390 6.748428 8.422652 2.695591 9.636963 33 Cd 8.548688 6.778107 6.941020 4.994628 8.729912 34 Cd 7.606699 4.979274 6.311385 6.799163 7.591137 35 Cd 10.513443 6.482672 12.555089 6.489055 12.655772 36 Cd 10.481176 6.483849 10.068505 9.253134 10.897064 37 Se 6.689572 4.479929 9.575493 4.476242 9.162488 38 Se 6.649597 4.500907 6.024598 7.957839 6.569289 39 Cd 9.257324 6.502826 12.170581 6.501338 11.753838 40 Se 11.579261 8.162024 14.225317 8.162013 13.984164 41 Cd 9.228636 6.526474 8.472065 10.087234 9.060789 42 Se 11.552279 8.181049 10.853252 11.504404 11.553168 43 Cd 11.868916 9.220924 10.875803 6.493152 12.513643 44 Se 8.657189 7.921555 7.298096 4.490948 8.988720 45 Se 13.422108 11.470938 11.980300 8.173757 13.807167 46 Cd 11.287996 10.055756 9.753062 6.514917 11.569497 16 17 18 19 20 16 Se 0.000000 17 O 5.932711 0.000000 18 Se 8.154181 9.257464 0.000000 19 H 7.022226 3.831645 12.275074 0.000000 20 Se 6.713840 7.776989 4.503484 11.161784 0.000000 21 H 6.730277 0.983097 9.658308 4.307287 7.954915 22 Cd 4.956933 5.139800 5.210506 8.486666 2.690208 23 S 3.691239 4.519126 8.762244 4.620797 8.553138 24 Cd 6.753387 7.151584 2.689994 9.880438 5.208116 25 Se 6.716532 11.743413 7.978283 12.800995 9.211044 26 H 3.766137 2.391227 8.733938 3.855815 7.479852 27 Se 8.161205 11.193141 4.701501 13.069860 7.976555 28 Se 4.769840 8.582027 7.976316 10.834679 4.701987 29 H 5.341515 2.947575 7.666913 4.795100 7.626765 30 Se 4.762649 10.558221 9.219940 11.680142 7.984681 31 Cd 6.751851 9.052763 4.955460 10.639820 7.806185 32 Cd 4.969488 9.709739 8.066525 10.317528 9.036843 33 Cd 2.709036 8.609347 9.065734 9.238618 8.105673 34 Cd 2.701048 6.060230 7.816998 8.154005 4.952398 35 Cd 9.220892 11.106399 2.746152 13.618017 6.963287 36 Cd 6.474047 8.527184 6.953397 11.539617 2.740490 37 Se 7.911878 8.215372 4.757115 10.128279 7.932601 38 Se 4.502232 4.190071 7.946836 7.144724 4.755241 39 Cd 10.046818 10.549926 4.515390 12.727146 8.719372 40 Se 11.466318 12.526453 4.599901 14.963838 9.100038 41 Cd 6.508695 6.533120 8.730482 9.546118 4.516104 42 Se 8.158495 8.997663 9.106622 12.060532 4.607883 43 Cd 6.464744 12.199759 9.547700 13.098719 9.547527 44 Se 4.502861 9.646488 10.260072 9.449824 10.266532 45 Se 8.160099 13.989384 12.128421 14.266356 12.131865 46 Cd 6.516628 12.105982 11.588207 11.988103 11.594897 21 22 23 24 25 21 H 0.000000 22 Cd 5.425269 0.000000 23 S 5.502134 6.153029 0.000000 24 Cd 7.671226 4.418864 6.436301 0.000000 25 Se 12.591201 9.033805 8.273513 7.801809 0.000000 26 H 3.325139 4.849098 2.449450 6.592882 9.682707 27 Se 11.915177 8.072049 8.627665 4.943313 4.515060 28 Se 8.974767 4.938888 8.185778 8.071245 7.984134 29 H 3.775201 5.090482 2.862442 5.148407 9.783629 30 Se 11.274240 7.800203 8.036576 9.041393 4.712201 31 Cd 9.836565 7.010704 6.286235 3.669792 5.203374 32 Cd 10.626831 8.076190 5.806086 6.998941 2.693900 33 Cd 9.430289 7.034062 5.557735 8.105452 4.950250 34 Cd 6.550527 3.665393 5.764376 7.024289 8.090530 35 Cd 11.654057 7.516139 9.598328 4.039136 6.968905 36 Cd 8.691378 4.044638 9.220025 7.511995 9.550133 37 Se 8.858151 6.864392 6.540046 2.752074 7.936823 38 Se 4.356801 2.761442 5.996709 6.884509 10.273171 39 Cd 11.093151 8.401073 9.128619 3.996529 8.728071 40 Se 13.021056 9.512809 11.187865 5.476145 9.107066 41 Cd 6.428734 4.018435 8.597108 8.420959 11.588872 42 Se 8.893749 5.498948 10.708139 9.527072 12.129278 43 Cd 13.009178 9.466172 8.953616 9.469608 2.744797 44 Se 10.578332 8.953736 5.587305 8.949541 4.748485 45 Se 14.843246 11.856361 10.365930 11.856387 4.590995 46 Cd 13.006370 10.772698 8.210261 10.769030 4.503881 26 27 28 29 30 26 H 0.000000 27 Se 9.780334 0.000000 28 Se 7.349628 9.218891 0.000000 29 H 2.530667 8.830549 8.758430 0.000000 30 Se 8.510351 7.994565 4.515689 9.748571 0.000000 31 Cd 7.647764 2.692578 9.039400 6.437835 8.072750 32 Cd 7.527983 5.209322 7.816007 7.664809 4.960059 33 Cd 6.351553 7.827266 5.244005 7.654793 2.689806 34 Cd 4.700907 9.061094 2.685641 6.363594 5.216406 35 Cd 10.218511 2.742801 9.557187 8.978488 9.567522 36 Cd 7.974761 9.547562 2.748323 8.919700 6.971494 37 Se 7.492352 4.755456 10.251598 5.534716 10.256019 38 Se 3.996484 10.274845 4.751595 5.453505 7.946652 39 Cd 9.969802 4.514114 11.587481 8.049466 11.596398 40 Se 11.909798 4.595383 12.137647 10.222137 12.148451 41 Cd 6.639331 11.596139 4.493111 7.982273 8.716051 42 Se 8.976402 12.136631 4.582474 10.162015 9.093977 43 Cd 10.033185 6.968760 6.966889 10.789260 2.749494 44 Se 7.266082 7.941792 7.957326 8.137126 4.755885 45 Se 11.685041 9.101871 9.109863 12.598411 4.599285 46 Cd 9.735017 8.725090 8.741738 10.672387 4.515831 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.396958 0.000000 33 Cd 7.017989 3.673065 0.000000 34 Cd 8.100310 7.032591 4.458112 0.000000 35 Cd 4.049712 7.510756 9.501848 9.494679 0.000000 36 Cd 9.474516 9.480859 7.553789 4.050893 9.080263 37 Se 2.762097 6.853930 8.958387 8.957510 4.545432 38 Se 8.966684 8.967854 6.911835 2.758879 10.118621 39 Cd 4.010842 8.393864 10.786422 10.782212 3.356293 40 Se 5.487521 9.505401 11.883186 11.877430 2.678435 41 Cd 10.782518 10.778108 8.435101 3.992889 11.126580 42 Se 11.870074 11.866180 9.542731 5.476655 11.474865 43 Cd 7.506598 4.053980 4.038320 7.525847 9.088740 44 Se 6.859368 2.758896 2.745183 6.900033 10.107492 45 Se 9.503216 5.495068 5.470963 9.530191 11.467411 46 Cd 8.393994 4.013144 3.990345 8.431910 11.118365 36 37 38 39 40 36 Cd 0.000000 37 Se 10.098243 0.000000 38 Se 4.551103 8.974836 0.000000 39 Cd 11.110634 2.646764 10.865423 0.000000 40 Se 11.462407 5.012203 12.169007 2.548210 0.000000 41 Cd 3.352245 10.867778 2.650683 12.375467 13.266097 42 Se 2.679081 12.167133 5.018228 13.264853 13.694993 43 Cd 9.082376 10.099495 10.115702 11.118846 11.472539 44 Se 10.123868 8.959245 8.998966 10.853581 12.157242 45 Se 11.470520 12.153944 12.177760 13.255817 13.686226 46 Cd 11.132226 10.851906 10.887071 12.363587 13.255069 41 42 43 44 45 41 Cd 0.000000 42 Se 2.547247 0.000000 43 Cd 11.110013 11.456086 0.000000 44 Se 10.878103 12.175136 4.543612 0.000000 45 Se 13.255763 13.678812 2.676916 5.015863 0.000000 46 Cd 12.379942 13.264906 3.353198 2.649915 2.549279 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.164844 -0.025554 2.396318 2 6 0 -2.505916 -1.693261 6.753494 3 34 0 0.462805 0.066556 -2.786997 4 6 0 -2.240335 -0.692817 5.630928 5 48 0 -1.553531 1.813905 -2.462871 6 6 0 -2.661991 0.772426 5.914581 7 48 0 2.879710 0.890069 -1.930524 8 6 0 -4.166493 0.995617 5.995285 9 48 0 -0.130475 -2.521558 -2.353956 10 8 0 -4.736015 1.932824 6.576039 11 1 0 -2.234374 1.149925 6.845842 12 34 0 -2.191186 1.796629 2.012266 13 8 0 -2.272102 -2.902262 6.707487 14 34 0 2.437018 0.844359 2.578644 15 8 0 -3.213798 -1.117459 7.794581 16 34 0 -0.707161 -2.708638 2.085496 17 8 0 -4.858558 -0.026320 5.366981 18 34 0 -1.161260 4.407520 -1.869848 19 1 0 -3.468748 -1.783656 8.475309 20 34 0 -4.130228 1.048821 -2.300820 21 1 0 -5.830363 0.114639 5.413941 22 48 0 -3.954523 0.608673 0.347315 23 16 0 -0.398293 -0.730611 5.186666 24 48 0 -1.044394 3.906909 0.770569 25 34 0 4.823464 -0.829536 -1.230068 26 1 0 -2.787426 -1.050854 4.751586 27 34 0 3.410814 3.457820 -1.323659 28 34 0 -2.666089 -3.418375 -2.205221 29 1 0 -2.298226 1.408367 5.093911 30 34 0 1.720255 -4.348285 -1.669771 31 48 0 2.521721 3.154573 1.199737 32 48 0 3.898987 -1.020074 1.293052 33 48 0 1.505217 -3.784974 0.951583 34 48 0 -2.827313 -2.878322 0.420616 35 48 0 1.454177 5.204669 -2.125563 36 48 0 -4.529653 -1.567089 -3.013396 37 34 0 0.880699 5.036653 2.380416 38 34 0 -5.044300 -1.647703 1.507796 39 48 0 1.487251 6.998745 0.710790 40 34 0 1.940517 7.798168 -1.665940 41 48 0 -6.656921 -2.238758 -0.511170 42 34 0 -7.066135 -2.429479 -3.018088 43 48 0 4.295942 -3.426498 -1.945204 44 34 0 3.706581 -3.463363 2.559871 45 34 0 6.233604 -5.194817 -1.411918 46 48 0 5.381243 -4.733256 0.945892 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0094225 0.0092654 0.0067126 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5298.2173095119 Hartrees. Warning! Se atom 3 may be hypervalent but has no d functions. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20119 LenP2D= 49818. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7529 S= 0.5015 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -1384.38329877 A.U. after 21 cycles Convg = 0.3541D-08 -V/T = 2.1932 = 0.0000 = 0.0000 = 0.5000 = 0.7526 S= 0.5013 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7526, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20119 LenP2D= 49818. 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 0.000461234 0.002762228 -0.001896843 2 6 0.013198560 -0.009209741 0.001257555 3 34 0.000081153 -0.000618463 0.002645004 4 6 0.003701635 0.003004668 -0.001822045 5 48 -0.000782943 0.000075247 0.000315940 6 6 0.002136219 0.001099813 0.002128504 7 48 0.000698597 -0.000649155 0.000093372 8 6 -0.004360372 0.000612348 -0.011398864 9 48 0.000694422 0.000854113 0.000529459 10 8 -0.004418889 -0.002012414 0.007721730 11 1 -0.000976526 0.000638916 -0.000087289 12 34 -0.000255116 -0.000713949 0.001101907 13 8 -0.007171570 0.001307937 0.000953686 14 34 0.000093241 -0.000991098 0.001078911 15 8 -0.000926474 0.004370534 -0.003528027 16 34 -0.000240768 0.000325691 0.000433991 17 8 0.003758674 -0.001354210 0.002287503 18 34 0.000704858 -0.000681690 -0.000240662 19 1 -0.000414041 0.000986998 0.001806105 20 34 0.000702742 0.000531417 -0.000041275 21 1 0.000459464 -0.000716671 -0.000012391 22 48 0.000298410 0.000882992 -0.000670753 23 16 -0.003089167 -0.000654703 0.002519066 24 48 0.000296568 -0.000348271 -0.000970245 25 34 0.000010225 0.000661766 0.000045585 26 1 -0.002111028 0.000170061 -0.000519070 27 34 -0.001025884 0.000107059 0.000105632 28 34 -0.001154724 -0.000194214 -0.000025821 29 1 -0.000000902 -0.000128575 -0.000714886 30 34 0.000130234 -0.000872522 -0.000380489 31 48 -0.000431584 0.000312208 -0.000552736 32 48 0.000383457 0.000829934 -0.000520553 33 48 -0.000128184 -0.000234059 -0.001009043 34 48 -0.000055185 -0.000382156 -0.001092411 35 48 0.000701495 0.001243975 0.000012455 36 48 0.000587380 -0.001127355 -0.000436872 37 34 0.000559371 0.001060603 0.000200734 38 34 0.000501051 -0.001055257 -0.000010885 39 48 -0.000128119 -0.000281901 0.000263758 40 34 0.000319662 0.000423830 0.000039918 41 48 -0.000189364 0.000341919 0.000300070 42 34 0.000342862 -0.000464782 -0.000150537 43 48 -0.001182141 0.000230265 0.000034748 44 34 -0.001535830 -0.000055304 0.000119166 45 34 -0.000669417 -0.000053889 -0.000143683 46 48 0.000426713 -0.000034144 0.000230581 ------------------------------------------------------------------- Cartesian Forces: Max 0.013198560 RMS 0.002277748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008158692 RMS 0.001005623 Search for a local minimum. Step number 13 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 ITU= 0 -1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00036 0.00236 0.00265 0.00325 0.00350 Eigenvalues --- 0.00688 0.00819 0.00823 0.01122 0.01146 Eigenvalues --- 0.01163 0.01273 0.01302 0.01424 0.01554 Eigenvalues --- 0.01590 0.01606 0.01837 0.02073 0.02084 Eigenvalues --- 0.02716 0.03052 0.03179 0.03273 0.03836 Eigenvalues --- 0.04046 0.04105 0.04122 0.04280 0.04303 Eigenvalues --- 0.04355 0.04727 0.04782 0.04836 0.05020 Eigenvalues --- 0.05349 0.05418 0.05428 0.05874 0.06548 Eigenvalues --- 0.06599 0.07215 0.07371 0.07409 0.07570 Eigenvalues --- 0.07594 0.07749 0.07930 0.08095 0.08127 Eigenvalues --- 0.08296 0.08358 0.08431 0.08512 0.08521 Eigenvalues --- 0.08641 0.08749 0.08793 0.08936 0.08960 Eigenvalues --- 0.08974 0.09135 0.09225 0.09298 0.09320 Eigenvalues --- 0.09343 0.09419 0.09514 0.09552 0.09659 Eigenvalues --- 0.09663 0.09679 0.09739 0.09754 0.10065 Eigenvalues --- 0.10216 0.10299 0.10329 0.10430 0.10524 Eigenvalues --- 0.10559 0.10716 0.10848 0.11052 0.11139 Eigenvalues --- 0.11419 0.11858 0.11921 0.12268 0.12350 Eigenvalues --- 0.12473 0.12620 0.12861 0.13083 0.13322 Eigenvalues --- 0.13424 0.13479 0.13930 0.13992 0.15005 Eigenvalues --- 0.15046 0.15137 0.15519 0.15557 0.15596 Eigenvalues --- 0.16041 0.16169 0.17604 0.17620 0.18445 Eigenvalues --- 0.18484 0.19253 0.20829 0.22396 0.24818 Eigenvalues --- 0.25199 0.25448 0.26768 0.27201 0.28172 Eigenvalues --- 0.28915 0.28964 0.36897 0.37199 0.37350 Eigenvalues --- 0.37378 0.41073 0.41302 0.53797 0.55301 Eigenvalues --- 0.57071 0.73056 RFO step: Lambda=-4.04565823D-03 EMin= 3.56129292D-04 Quartic linear search produced a step of -0.04538. Iteration 1 RMS(Cart)= 0.04408955 RMS(Int)= 0.00211857 Iteration 2 RMS(Cart)= 0.00357561 RMS(Int)= 0.00070275 Iteration 3 RMS(Cart)= 0.00002066 RMS(Int)= 0.00070268 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.20067 0.00001 -0.00011 -0.00178 -0.00258 5.19809 R2 5.19578 -0.00008 -0.00001 -0.00452 -0.00522 5.19056 R3 5.20607 0.00015 -0.00030 0.00251 0.00148 5.20755 R4 5.45658 -0.00057 -0.00123 0.00542 0.00419 5.46077 R5 2.88552 -0.00150 0.00009 -0.00143 -0.00134 2.88417 R6 2.32864 0.00493 -0.00005 0.01116 0.01111 2.33975 R7 2.61610 0.00172 -0.00013 0.00548 0.00535 2.62145 R8 5.07907 0.00017 -0.00024 0.01223 0.01376 5.09284 R9 5.08935 -0.00001 -0.00039 0.01301 0.01438 5.10373 R10 5.08397 0.00000 -0.00042 0.01319 0.01454 5.09852 R11 2.93071 -0.00379 -0.00003 -0.00516 -0.00519 2.92552 R12 3.58148 0.00357 0.00010 0.00606 0.00616 3.58763 R13 2.07073 -0.00100 0.00007 -0.00193 -0.00187 2.06886 R14 5.08206 0.00082 0.00038 0.00280 0.00360 5.08566 R15 5.08859 0.00076 0.00038 0.00259 0.00336 5.09195 R16 2.87825 -0.00141 -0.00017 -0.00080 -0.00096 2.87729 R17 2.06371 0.00071 0.00000 0.00142 0.00141 2.06512 R18 2.07891 -0.00067 0.00000 -0.00159 -0.00159 2.07732 R19 5.07976 0.00095 0.00048 0.00323 0.00409 5.08386 R20 5.08603 0.00069 0.00028 0.00363 0.00431 5.09034 R21 2.34508 -0.00816 -0.00054 -0.00046 -0.00100 2.34408 R22 2.61717 0.00221 0.00018 0.00300 0.00318 2.62035 R23 5.09026 0.00083 0.00036 0.00372 0.00447 5.09472 R24 5.08131 0.00096 0.00051 0.00288 0.00380 5.08510 R25 5.10319 -0.00019 -0.00040 0.00157 0.00091 5.10410 R26 5.10933 0.00016 -0.00042 0.00302 0.00231 5.11164 R27 5.08671 0.00040 -0.00024 0.00224 0.00173 5.08844 R28 5.09393 -0.00007 -0.00033 0.00092 0.00033 5.09426 R29 1.86328 -0.00173 -0.00007 -0.00123 -0.00130 1.86198 R30 5.11934 0.00024 -0.00058 0.00382 0.00296 5.12229 R31 5.10424 0.00047 -0.00042 0.00412 0.00342 5.10766 R32 1.85778 0.00073 0.00002 0.00041 0.00043 1.85822 R33 5.08335 0.00080 0.00048 -0.00022 0.00014 5.08350 R34 5.18947 0.00122 0.00103 -0.00553 -0.00498 5.18449 R35 5.08376 0.00040 0.00050 -0.00121 -0.00079 5.08296 R36 5.17878 0.00124 0.00106 -0.00588 -0.00529 5.17349 R37 5.21837 0.00069 0.00085 -0.00635 -0.00556 5.21281 R38 5.20067 0.00063 0.00101 -0.00756 -0.00662 5.19404 R39 5.09073 0.00038 0.00057 -0.00208 -0.00160 5.08914 R40 5.18691 0.00108 0.00087 -0.00478 -0.00439 5.18252 R41 5.08823 0.00070 0.00053 -0.00141 -0.00097 5.08726 R42 5.18314 0.00127 0.00111 -0.00594 -0.00532 5.17782 R43 5.07513 0.00064 0.00060 -0.00219 -0.00169 5.07344 R44 5.19358 0.00134 0.00110 -0.00607 -0.00544 5.18814 R45 5.08300 0.00064 0.00059 -0.00259 -0.00211 5.08089 R46 5.19579 0.00124 0.00082 -0.00381 -0.00347 5.19232 R47 5.21961 0.00062 0.00074 -0.00539 -0.00473 5.21487 R48 5.21356 0.00085 0.00087 -0.00579 -0.00497 5.20859 R49 5.18764 0.00052 0.00123 -0.01026 -0.00910 5.17854 R50 5.21352 0.00033 0.00078 -0.00654 -0.00585 5.20768 R51 6.34247 -0.00034 -0.00074 -0.00255 -0.00323 6.33924 R52 5.06151 0.00050 0.00015 0.00125 0.00138 5.06289 R53 6.33482 -0.00040 -0.00079 -0.00252 -0.00326 6.33157 R54 5.06273 0.00056 0.00015 0.00155 0.00169 5.06442 R55 5.00166 -0.00016 -0.00035 0.00383 0.00346 5.00512 R56 5.00906 -0.00034 -0.00052 0.00438 0.00384 5.01290 R57 4.81542 -0.00007 0.00007 -0.00169 -0.00165 4.81377 R58 4.81360 -0.00007 0.00007 -0.00142 -0.00138 4.81222 R59 5.05864 0.00065 0.00032 0.00051 0.00082 5.05946 R60 6.33663 -0.00032 -0.00062 -0.00292 -0.00348 6.33314 R61 5.00761 -0.00036 -0.00044 0.00279 0.00233 5.00994 R62 4.81744 -0.00019 -0.00006 -0.00034 -0.00042 4.81702 A1 2.09039 0.00022 -0.00039 0.00474 0.00434 2.09474 A2 2.07620 -0.00007 -0.00010 -0.00099 -0.00115 2.07505 A3 1.81007 0.00083 0.00051 0.00241 0.00286 1.81294 A4 2.09660 -0.00023 -0.00016 -0.00084 -0.00098 2.09562 A5 1.66060 0.00129 -0.00118 0.02361 0.02243 1.68303 A6 1.42559 -0.00188 0.00337 -0.04162 -0.03811 1.38748 A7 2.19244 -0.00171 0.00016 -0.00029 -0.00240 2.19004 A8 1.94904 0.00104 -0.00001 0.00880 0.00653 1.95557 A9 2.13315 0.00142 0.00024 0.00639 0.00437 2.13751 A10 2.02206 -0.00032 0.00274 -0.04382 -0.04538 1.97668 A11 2.02703 -0.00023 0.00269 -0.04304 -0.04470 1.98234 A12 2.02737 -0.00030 0.00276 -0.04392 -0.04545 1.98192 A13 2.02335 -0.00257 -0.00033 0.00171 0.00137 2.02472 A14 1.90531 0.00014 0.00001 -0.00480 -0.00480 1.90052 A15 1.86402 0.00010 0.00028 -0.00292 -0.00268 1.86135 A16 1.90283 0.00163 0.00038 -0.00126 -0.00088 1.90196 A17 1.89624 0.00146 -0.00029 0.01117 0.01088 1.90712 A18 1.86568 -0.00069 -0.00005 -0.00430 -0.00436 1.86133 A19 2.14618 0.00030 -0.00120 0.01376 0.01298 2.15915 A20 2.14171 0.00015 -0.00104 0.01119 0.01042 2.15213 A21 1.98266 -0.00048 0.00059 -0.01459 -0.01574 1.96692 A22 2.00061 -0.00273 -0.00067 0.00449 0.00382 2.00443 A23 1.95638 -0.00023 -0.00010 -0.00114 -0.00124 1.95514 A24 1.89633 0.00123 -0.00022 0.00559 0.00538 1.90171 A25 1.86601 0.00155 0.00065 -0.00078 -0.00013 1.86588 A26 1.85609 0.00071 0.00001 -0.00454 -0.00454 1.85156 A27 1.88267 -0.00040 0.00038 -0.00443 -0.00405 1.87862 A28 2.13670 0.00016 -0.00102 0.01099 0.01033 2.14703 A29 2.14186 0.00021 -0.00102 0.01135 0.01075 2.15261 A30 1.99201 -0.00040 0.00044 -0.01237 -0.01366 1.97835 A31 2.20036 -0.00301 -0.00011 -0.00382 -0.00526 2.19510 A32 1.94060 0.00511 0.00000 0.00988 0.00855 1.94915 A33 2.14153 -0.00195 0.00006 -0.00282 -0.00409 2.13744 A34 2.13739 0.00022 -0.00099 0.01071 0.00997 2.14737 A35 2.14447 0.00027 -0.00113 0.01243 0.01168 2.15615 A36 1.99070 -0.00053 0.00050 -0.01350 -0.01472 1.97597 A37 1.84996 0.00024 0.00069 -0.00425 -0.00361 1.84635 A38 1.84270 0.00004 0.00074 -0.00610 -0.00542 1.83728 A39 1.91469 0.00010 0.00012 -0.00157 -0.00170 1.91299 A40 1.84144 0.00002 0.00081 -0.00698 -0.00623 1.83521 A41 1.83669 0.00036 0.00065 -0.00334 -0.00277 1.83392 A42 1.90947 0.00016 0.00020 -0.00217 -0.00221 1.90726 A43 1.95022 -0.00181 -0.00008 -0.00351 -0.00358 1.94663 A44 1.84773 0.00015 0.00052 -0.00239 -0.00195 1.84579 A45 1.86006 0.00005 0.00040 -0.00122 -0.00085 1.85921 A46 1.93700 0.00028 -0.00016 0.00300 0.00260 1.93960 A47 1.94603 0.00079 0.00002 0.00287 0.00289 1.94892 A48 1.61412 0.00043 -0.00036 0.01202 0.01234 1.62645 A49 1.98050 -0.00001 0.00011 -0.00318 -0.00370 1.97680 A50 1.67503 0.00000 -0.00030 0.00402 0.00385 1.67888 A51 1.61404 0.00032 -0.00030 0.01035 0.01071 1.62475 A52 1.97690 0.00007 0.00008 -0.00251 -0.00307 1.97383 A53 1.68031 -0.00004 -0.00036 0.00435 0.00413 1.68444 A54 2.18654 0.00003 0.00016 -0.00175 -0.00178 2.18476 A55 1.93696 0.00022 0.00032 0.00095 0.00146 1.93842 A56 2.11950 -0.00026 -0.00041 0.00036 -0.00004 2.11947 A57 1.87573 0.00199 0.00034 0.00090 0.00124 1.87698 A58 2.18660 -0.00026 0.00024 -0.00396 -0.00393 2.18266 A59 1.92672 0.00053 0.00046 0.00038 0.00105 1.92777 A60 2.12724 -0.00031 -0.00055 0.00172 0.00118 2.12842 A61 1.61196 0.00033 -0.00022 0.00970 0.01012 1.62208 A62 1.98056 0.00016 -0.00008 -0.00025 -0.00096 1.97960 A63 1.68218 -0.00008 -0.00025 0.00272 0.00260 1.68478 A64 1.60951 0.00043 -0.00025 0.01025 0.01064 1.62015 A65 1.98333 0.00013 -0.00002 -0.00120 -0.00185 1.98148 A66 1.68119 -0.00007 -0.00029 0.00309 0.00294 1.68413 A67 1.61436 0.00049 -0.00028 0.01102 0.01138 1.62573 A68 1.97990 -0.00002 0.00006 -0.00267 -0.00326 1.97664 A69 1.68238 -0.00008 -0.00025 0.00256 0.00246 1.68484 A70 1.62149 0.00047 -0.00036 0.01199 0.01229 1.63378 A71 1.97308 0.00002 0.00002 -0.00180 -0.00242 1.97066 A72 1.67328 0.00001 -0.00027 0.00329 0.00316 1.67644 A73 2.19830 -0.00029 0.00007 -0.00167 -0.00181 2.19650 A74 1.92532 0.00049 0.00047 -0.00029 0.00039 1.92570 A75 2.11769 -0.00021 -0.00049 0.00183 0.00136 2.11905 A76 2.19431 -0.00003 0.00003 -0.00075 -0.00091 2.19340 A77 1.93448 0.00022 0.00055 -0.00164 -0.00089 1.93359 A78 2.11372 -0.00019 -0.00056 0.00260 0.00205 2.11576 A79 2.16086 -0.00027 0.00053 -0.00751 -0.00719 2.15367 A80 1.94241 0.00053 0.00032 0.00216 0.00271 1.94511 A81 2.13102 -0.00029 -0.00064 0.00328 0.00263 2.13365 A82 2.17507 -0.00034 0.00040 -0.00625 -0.00605 2.16903 A83 1.93890 0.00049 0.00038 0.00113 0.00171 1.94061 A84 2.12143 -0.00019 -0.00059 0.00301 0.00242 2.12385 A85 2.05705 -0.00053 0.00067 -0.01237 -0.01246 2.04459 A86 1.65676 0.00018 0.00018 0.00047 0.00077 1.65753 A87 2.02420 0.00025 -0.00011 0.00405 0.00430 2.02850 A88 1.65724 0.00023 0.00006 0.00150 0.00168 1.65892 A89 2.02304 0.00038 -0.00018 0.00601 0.00617 2.02921 A90 2.05748 -0.00046 0.00063 -0.01158 -0.01171 2.04577 A91 1.66058 0.00014 0.00028 -0.00076 -0.00035 1.66022 A92 2.03277 0.00019 -0.00008 0.00348 0.00373 2.03650 A93 1.64670 0.00021 -0.00003 0.00242 0.00250 1.64919 A94 2.01049 0.00036 -0.00016 0.00585 0.00602 2.01651 A95 1.45638 -0.00011 -0.00010 -0.00083 -0.00139 1.45499 A96 1.66656 0.00033 0.00056 -0.00228 -0.00168 1.66488 A97 1.67029 0.00032 0.00040 -0.00101 -0.00056 1.66973 A98 1.45226 -0.00004 -0.00008 -0.00123 -0.00176 1.45050 A99 1.67317 0.00029 0.00051 -0.00165 -0.00109 1.67208 A100 1.66018 0.00034 0.00042 -0.00135 -0.00087 1.65931 A101 1.70578 0.00004 -0.00029 0.00299 0.00280 1.70857 A102 2.60940 0.00020 -0.00015 0.00367 0.00360 2.61300 A103 1.70903 0.00003 -0.00024 0.00264 0.00249 1.71153 A104 2.61406 0.00021 -0.00010 0.00337 0.00336 2.61742 A105 2.06138 -0.00056 0.00079 -0.01387 -0.01383 2.04755 A106 2.01970 0.00041 -0.00025 0.00701 0.00710 2.02680 A107 1.65276 0.00025 0.00003 0.00179 0.00195 1.65471 A108 2.02268 0.00021 -0.00016 0.00450 0.00468 2.02736 A109 1.65708 0.00015 0.00018 0.00043 0.00072 1.65780 A110 1.46124 -0.00019 -0.00009 -0.00229 -0.00283 1.45842 A111 1.67162 0.00030 0.00041 -0.00111 -0.00066 1.67097 A112 1.66474 0.00035 0.00059 -0.00255 -0.00191 1.66283 A113 1.70503 0.00005 -0.00031 0.00344 0.00323 1.70826 A114 2.60879 0.00024 -0.00015 0.00397 0.00390 2.61270 D1 2.48546 -0.00033 -0.00111 0.00411 0.00268 2.48814 D2 0.45457 -0.00057 -0.00192 0.01061 0.00868 0.46325 D3 -0.44293 0.00012 0.00184 -0.01105 -0.00919 -0.45212 D4 -2.47382 -0.00012 0.00103 -0.00455 -0.00319 -2.47701 D5 -1.97849 0.00187 -0.00237 0.03633 0.03381 -1.94467 D6 2.27381 0.00162 -0.00318 0.04284 0.03981 2.31362 D7 -0.46042 0.00056 0.00200 -0.01193 -0.00992 -0.47034 D8 -2.47893 0.00022 0.00111 -0.00499 -0.00356 -2.48249 D9 2.46546 0.00013 -0.00098 0.00340 0.00208 2.46754 D10 0.44694 -0.00021 -0.00187 0.01034 0.00844 0.45539 D11 -2.36291 -0.00131 0.00224 -0.03120 -0.02919 -2.39210 D12 1.90176 -0.00165 0.00135 -0.02426 -0.02283 1.87894 D13 2.49864 0.00004 -0.00146 0.01031 0.00850 2.50714 D14 0.43516 -0.00038 -0.00173 0.00861 0.00687 0.44204 D15 -0.42898 0.00044 0.00154 -0.00561 -0.00404 -0.43302 D16 -2.49245 0.00002 0.00127 -0.00730 -0.00567 -2.49812 D17 -2.01971 -0.00001 0.00095 -0.00917 -0.00839 -2.02810 D18 2.20000 -0.00043 0.00068 -0.01086 -0.01002 2.18999 D19 0.59531 -0.00091 0.00150 -0.04876 -0.04732 0.54798 D20 2.73076 -0.00002 0.00082 -0.03494 -0.03389 2.69687 D21 -1.46250 -0.00044 0.00084 -0.03939 -0.03872 -1.50121 D22 3.10992 0.00256 0.01475 -0.03644 -0.02176 3.08816 D23 -1.01684 0.00295 0.01502 -0.04077 -0.02582 -1.04266 D24 0.99441 0.00227 0.01512 -0.04972 -0.03465 0.95976 D25 0.10669 -0.00364 0.00875 -0.15680 -0.14799 -0.04130 D26 2.26311 -0.00325 0.00902 -0.16112 -0.15204 2.11107 D27 -2.00883 -0.00393 0.00913 -0.17008 -0.16088 -2.16970 D28 3.03616 0.00343 0.00314 0.06932 0.07268 3.10884 D29 0.02749 -0.00224 -0.00262 -0.04568 -0.04852 -0.02104 D30 0.24073 0.00039 -0.01335 0.13437 0.11974 0.36047 D31 -2.71978 0.00066 -0.00569 0.06217 0.05368 -2.66610 D32 2.71192 -0.00090 0.00595 -0.06578 -0.05694 2.65498 D33 -0.24859 -0.00063 0.01361 -0.13798 -0.12301 -0.37159 D34 2.72003 -0.00070 0.00583 -0.06469 -0.05604 2.66399 D35 -0.24156 -0.00043 0.01333 -0.13404 -0.11932 -0.36088 D36 0.24897 0.00057 -0.01346 0.13516 0.12031 0.36928 D37 -2.71261 0.00084 -0.00597 0.06581 0.05702 -2.65559 D38 0.25532 0.00054 -0.01371 0.13854 0.12347 0.37879 D39 -2.72077 0.00086 -0.00583 0.06527 0.05658 -2.66419 D40 2.72445 -0.00077 0.00564 -0.06218 -0.05373 2.67072 D41 -0.25164 -0.00045 0.01353 -0.13546 -0.12062 -0.37226 D42 -1.19906 0.00024 0.00040 -0.00925 -0.00885 -1.20791 D43 0.93208 0.00004 0.00068 -0.00776 -0.00708 0.92500 D44 3.01098 0.00021 0.00095 -0.01030 -0.00936 3.00162 D45 2.92641 0.00062 0.00032 -0.00308 -0.00275 2.92366 D46 -1.22563 0.00042 0.00060 -0.00159 -0.00098 -1.22661 D47 0.85326 0.00059 0.00087 -0.00413 -0.00326 0.85000 D48 0.89912 -0.00025 0.00033 -0.00342 -0.00308 0.89604 D49 3.03026 -0.00045 0.00061 -0.00193 -0.00131 3.02895 D50 -1.17403 -0.00028 0.00088 -0.00447 -0.00359 -1.17762 D51 2.63062 0.00077 0.00181 0.00268 0.00449 2.63511 D52 -1.42632 -0.00124 0.00167 0.00059 0.00226 -1.42406 D53 0.62044 0.00095 0.00150 0.01075 0.01225 0.63268 D54 -1.50062 -0.00022 0.00728 -0.07756 -0.07124 -1.57186 D55 0.20293 -0.00003 0.00679 -0.06815 -0.06196 0.14097 D56 1.47484 -0.00041 -0.00002 -0.00917 -0.00926 1.46558 D57 -3.10479 -0.00023 -0.00051 0.00024 0.00001 -3.10478 D58 1.49934 0.00035 -0.00730 0.07824 0.07185 1.57119 D59 -0.20959 0.00025 -0.00678 0.06919 0.06297 -0.14662 D60 -1.47661 0.00053 0.00001 0.00976 0.00987 -1.46674 D61 3.09765 0.00042 0.00053 0.00071 0.00099 3.09864 D62 2.74789 0.00150 -0.00608 0.08622 0.08012 2.82801 D63 -0.35454 -0.00281 -0.01074 -0.00600 -0.01670 -0.37124 D64 0.56835 0.00249 -0.00599 0.08520 0.07918 0.64754 D65 -2.53408 -0.00182 -0.01065 -0.00702 -0.01763 -2.55171 D66 -1.43966 0.00189 -0.00674 0.09277 0.08600 -1.35366 D67 1.74110 -0.00242 -0.01140 0.00056 -0.01082 1.73028 D68 -1.50695 -0.00030 0.00716 -0.07581 -0.06959 -1.57654 D69 0.20348 -0.00022 0.00678 -0.06855 -0.06234 0.14113 D70 1.46883 -0.00050 0.00001 -0.00989 -0.00995 1.45887 D71 -3.10393 -0.00042 -0.00036 -0.00262 -0.00270 -3.10664 D72 1.50693 0.00023 -0.00718 0.07587 0.06964 1.57658 D73 -0.20160 0.00010 -0.00674 0.06802 0.06186 -0.13974 D74 -1.46829 0.00043 -0.00001 0.00978 0.00984 -1.45845 D75 3.10636 0.00031 0.00043 0.00193 0.00206 3.10842 D76 -3.13851 0.00213 0.00155 0.05337 0.05494 -3.08357 D77 0.04069 -0.00197 -0.00293 -0.03517 -0.03812 0.00257 D78 -1.51595 -0.00021 0.00741 -0.07812 -0.07164 -1.58759 D79 0.19569 -0.00008 0.00701 -0.07071 -0.06427 0.13142 D80 1.47352 -0.00043 -0.00011 -0.00871 -0.00893 1.46459 D81 -3.09802 -0.00031 -0.00051 -0.00130 -0.00156 -3.09958 D82 1.50581 0.00022 -0.00731 0.07688 0.07053 1.57634 D83 -0.19829 0.00001 -0.00686 0.06826 0.06200 -0.13629 D84 -1.48296 0.00046 0.00021 0.00734 0.00763 -1.47533 D85 3.09612 0.00024 0.00067 -0.00128 -0.00089 3.09523 D86 -1.74322 0.00009 -0.00127 0.01112 0.01004 -1.73318 D87 1.09923 0.00003 -0.00110 0.00967 0.00884 1.10807 D88 0.23846 0.00031 0.00002 0.00111 0.00112 0.23958 D89 3.08091 0.00025 0.00019 -0.00035 -0.00008 3.08083 D90 1.74599 0.00013 0.00125 -0.01003 -0.00895 1.73705 D91 -1.08889 0.00030 0.00082 -0.00399 -0.00343 -1.09232 D92 -0.24036 -0.00021 0.00000 -0.00124 -0.00123 -0.24159 D93 -3.07525 -0.00005 -0.00043 0.00480 0.00429 -3.07096 D94 -1.73692 -0.00020 -0.00107 0.00699 0.00611 -1.73082 D95 1.09852 -0.00026 -0.00097 0.00690 0.00619 1.10471 D96 0.23109 0.00029 0.00020 -0.00131 -0.00113 0.22996 D97 3.06653 0.00023 0.00029 -0.00140 -0.00105 3.06548 D98 1.73959 -0.00007 0.00115 -0.00924 -0.00828 1.73131 D99 -1.09976 -0.00006 0.00116 -0.01042 -0.00952 -1.10928 D100 -0.23153 -0.00034 -0.00022 0.00140 0.00121 -0.23031 D101 -3.07088 -0.00033 -0.00020 0.00023 -0.00003 -3.07091 D102 -1.75456 -0.00004 -0.00104 0.00671 0.00584 -1.74872 D103 1.06104 -0.00018 -0.00048 0.00093 0.00068 1.06172 D104 0.25698 0.00024 -0.00035 0.00542 0.00503 0.26201 D105 3.07257 0.00010 0.00020 -0.00036 -0.00012 3.07245 D106 1.73930 0.00013 0.00119 -0.00831 -0.00730 1.73199 D107 -1.07765 0.00029 0.00064 -0.00213 -0.00175 -1.07940 D108 -0.26456 -0.00021 0.00043 -0.00631 -0.00583 -0.27039 D109 -3.08151 -0.00006 -0.00011 -0.00014 -0.00028 -3.08179 D110 -0.43863 -0.00012 0.00027 -0.00554 -0.00608 -0.44471 D111 2.36319 -0.00017 0.00092 -0.01262 -0.01237 2.35082 D112 -2.42686 -0.00017 0.00024 -0.00432 -0.00444 -2.43130 D113 0.37495 -0.00022 0.00089 -0.01139 -0.01073 0.36423 D114 -0.67745 -0.00006 0.00003 -0.00600 -0.00631 -0.68376 D115 -2.39232 -0.00033 -0.00025 -0.00595 -0.00661 -2.39893 D116 3.09522 -0.00037 -0.00051 -0.00471 -0.00555 3.08966 D117 0.98638 0.00041 -0.00049 0.00855 0.00842 0.99480 D118 -0.72849 0.00014 -0.00077 0.00860 0.00812 -0.72037 D119 -1.52414 0.00010 -0.00103 0.00984 0.00917 -1.51496 D120 0.44064 0.00002 -0.00031 0.00609 0.00658 0.44722 D121 -2.37258 0.00000 -0.00062 0.00765 0.00771 -2.36487 D122 2.42572 0.00013 -0.00029 0.00541 0.00544 2.43117 D123 -0.38749 0.00012 -0.00060 0.00697 0.00657 -0.38092 D124 0.69336 0.00004 -0.00016 0.00692 0.00708 0.70044 D125 2.39833 0.00028 0.00006 0.00740 0.00784 2.40617 D126 -3.08935 0.00031 0.00038 0.00565 0.00634 -3.08301 D127 -0.97220 -0.00030 0.00031 -0.00600 -0.00603 -0.97823 D128 0.73277 -0.00006 0.00053 -0.00552 -0.00527 0.72750 D129 1.52828 -0.00003 0.00085 -0.00727 -0.00677 1.52151 D130 -1.52419 0.00037 0.00070 -0.00390 -0.00321 -1.52740 D131 3.10998 0.00006 0.00034 -0.00261 -0.00228 3.10770 D132 1.33156 0.00037 0.00096 -0.00571 -0.00472 1.32684 D133 -0.31746 0.00006 0.00061 -0.00442 -0.00379 -0.32125 D134 1.52381 -0.00044 -0.00056 0.00151 0.00096 1.52476 D135 -3.09906 -0.00016 -0.00022 0.00066 0.00045 -3.09861 D136 -1.32330 -0.00028 -0.00112 0.00847 0.00733 -1.31598 D137 0.33702 -0.00001 -0.00079 0.00762 0.00682 0.34384 D138 -0.43852 0.00004 0.00034 -0.00619 -0.00665 -0.44517 D139 2.37215 0.00010 0.00052 -0.00565 -0.00582 2.36633 D140 -2.42720 -0.00017 0.00048 -0.00757 -0.00741 -2.43461 D141 0.38347 -0.00011 0.00065 -0.00702 -0.00658 0.37689 D142 -0.68893 -0.00001 -0.00001 -0.00518 -0.00551 -0.69445 D143 3.08475 -0.00021 -0.00053 -0.00333 -0.00417 3.08059 D144 -2.40212 -0.00023 -0.00036 -0.00444 -0.00518 -2.40730 D145 0.97573 0.00035 -0.00037 0.00668 0.00665 0.98238 D146 -1.53377 0.00015 -0.00089 0.00853 0.00799 -1.52578 D147 -0.73746 0.00012 -0.00072 0.00742 0.00698 -0.73048 D148 0.43883 0.00004 -0.00029 0.00587 0.00639 0.44522 D149 -2.36549 0.00000 -0.00055 0.00640 0.00654 -2.35895 D150 2.42986 0.00023 -0.00036 0.00637 0.00633 2.43619 D151 -0.37446 0.00018 -0.00063 0.00689 0.00648 -0.36798 D152 0.67711 0.00007 -0.00008 0.00638 0.00662 0.68373 D153 2.39168 0.00031 0.00027 0.00571 0.00637 2.39805 D154 -3.09515 0.00033 0.00049 0.00440 0.00520 -3.08996 D155 -0.98483 -0.00039 0.00034 -0.00612 -0.00614 -0.99098 D156 0.72974 -0.00015 0.00068 -0.00679 -0.00640 0.72335 D157 1.52609 -0.00013 0.00090 -0.00811 -0.00757 1.51852 D158 -0.42051 -0.00017 -0.00001 -0.00258 -0.00342 -0.42393 D159 2.36434 -0.00022 0.00077 -0.00995 -0.00988 2.35446 D160 -2.40888 -0.00021 -0.00001 -0.00169 -0.00203 -2.41091 D161 0.37597 -0.00026 0.00077 -0.00906 -0.00850 0.36747 D162 -0.68759 -0.00011 0.00004 -0.00607 -0.00634 -0.69392 D163 -2.40084 -0.00031 -0.00035 -0.00476 -0.00549 -2.40632 D164 3.08714 -0.00032 -0.00051 -0.00406 -0.00489 3.08226 D165 0.97970 0.00039 -0.00037 0.00679 0.00677 0.98646 D166 -0.73355 0.00020 -0.00077 0.00810 0.00761 -0.72594 D167 -1.52876 0.00019 -0.00093 0.00879 0.00822 -1.52054 D168 0.43170 0.00012 -0.00012 0.00398 0.00469 0.43639 D169 -2.34993 0.00013 -0.00092 0.01088 0.01066 -2.33927 D170 2.41327 0.00020 -0.00017 0.00410 0.00429 2.41755 D171 -0.36837 0.00021 -0.00097 0.01100 0.01025 -0.35811 D172 0.68480 0.00008 0.00006 0.00517 0.00555 0.69035 D173 -3.08994 0.00035 0.00055 0.00419 0.00506 -3.08488 D174 2.39542 0.00036 0.00032 0.00520 0.00592 2.40134 D175 -0.98528 -0.00044 0.00057 -0.00915 -0.00894 -0.99422 D176 1.52316 -0.00017 0.00106 -0.01013 -0.00943 1.51373 D177 0.72534 -0.00016 0.00083 -0.00912 -0.00857 0.71677 D178 -1.53318 0.00045 0.00073 -0.00370 -0.00298 -1.53616 D179 3.09386 0.00016 0.00022 -0.00143 -0.00122 3.09263 D180 1.31875 0.00037 0.00092 -0.00448 -0.00355 1.31520 D181 -0.33741 0.00008 0.00041 -0.00220 -0.00179 -0.33919 D182 1.53249 -0.00044 -0.00082 0.00491 0.00410 1.53658 D183 -3.09608 -0.00014 -0.00028 0.00223 0.00198 -3.09410 D184 -1.32298 -0.00046 -0.00092 0.00442 0.00348 -1.31950 D185 0.33163 -0.00016 -0.00037 0.00174 0.00136 0.33300 D186 -1.50271 0.00039 0.00038 0.00036 0.00074 -1.50197 D187 3.11820 0.00014 0.00004 0.00141 0.00144 3.11964 D188 1.31936 0.00026 0.00116 -0.00765 -0.00648 1.31288 D189 -0.34291 0.00001 0.00082 -0.00659 -0.00578 -0.34869 D190 1.50651 -0.00043 -0.00025 -0.00243 -0.00268 1.50384 D191 -3.11308 -0.00017 0.00022 -0.00404 -0.00382 -3.11690 D192 -1.32197 -0.00024 -0.00096 0.00551 0.00453 -1.31744 D193 0.34162 0.00001 -0.00050 0.00390 0.00338 0.34500 D194 1.03532 -0.00022 0.00027 -0.00552 -0.00562 1.02970 D195 -1.03417 0.00026 -0.00044 0.00674 0.00666 -1.02751 D196 -1.02518 0.00015 -0.00016 0.00427 0.00446 -1.02072 D197 1.04375 -0.00026 0.00050 -0.00722 -0.00709 1.03666 D198 -0.73225 -0.00001 0.00015 -0.00122 -0.00083 -0.73308 D199 -0.73477 0.00006 0.00030 -0.00084 -0.00031 -0.73507 D200 0.73267 -0.00006 0.00014 -0.00234 -0.00243 0.73024 D201 0.73016 0.00001 0.00029 -0.00197 -0.00191 0.72825 D202 0.71818 0.00001 -0.00016 0.00067 0.00029 0.71847 D203 0.71746 -0.00004 -0.00058 0.00283 0.00203 0.71949 D204 -0.74225 0.00000 -0.00016 0.00217 0.00223 -0.74001 D205 -0.74296 -0.00005 -0.00058 0.00432 0.00397 -0.73899 D206 1.03810 -0.00026 0.00050 -0.00737 -0.00723 1.03088 D207 -1.03517 0.00025 -0.00032 0.00637 0.00641 -1.02876 D208 -0.73425 0.00014 -0.00017 0.00293 0.00299 -0.73126 D209 -0.73656 0.00001 -0.00032 0.00199 0.00189 -0.73467 D210 0.73553 0.00001 -0.00016 0.00029 -0.00009 0.73544 D211 0.73322 -0.00012 -0.00031 -0.00065 -0.00119 0.73203 Item Value Threshold Converged? Maximum Force 0.008159 0.000450 NO RMS Force 0.001006 0.000300 NO Maximum Displacement 0.311074 0.001800 NO RMS Displacement 0.044638 0.001200 NO Predicted change in Energy=-2.734363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.028258 0.615063 -3.909829 2 6 0 -5.207913 -1.012018 -8.870412 3 34 0 -4.526156 -0.368506 1.373051 4 6 0 -4.537733 -0.371778 -7.657830 5 48 0 -1.999546 -0.255193 0.442195 6 6 0 -3.331034 0.550628 -7.957350 7 48 0 -5.827342 1.992945 1.215992 8 6 0 -2.088481 -0.166687 -8.467077 9 48 0 -5.943201 -2.447297 0.398415 10 8 0 -1.135601 0.364415 -9.057520 11 1 0 -3.576885 1.321403 -8.691997 12 34 0 -2.280715 0.550617 -4.024961 13 8 0 -6.147737 -1.817082 -8.830443 14 34 0 -6.320474 2.937482 -3.216258 15 8 0 -4.630342 -0.600079 -10.062497 16 34 0 -6.421623 -1.759797 -4.021877 17 8 0 -2.098464 -1.511442 -8.129029 18 34 0 -0.596325 2.028927 0.204696 19 1 0 -5.048876 -1.040352 -10.838280 20 34 0 -0.705190 -2.382399 -0.587470 21 1 0 -1.272213 -1.963110 -8.412286 22 48 0 -1.562628 -1.878175 -3.086574 23 16 0 -5.838308 0.609963 -6.683682 24 48 0 -1.450619 2.468816 -2.307904 25 34 0 -8.501162 2.180813 0.985991 26 1 0 -4.213315 -1.191986 -7.009302 27 34 0 -4.568831 4.365836 1.012239 28 34 0 -4.791890 -4.663847 -0.616408 29 1 0 -3.030667 1.058324 -7.029762 30 34 0 -8.621511 -2.429448 0.138822 31 48 0 -4.568499 4.285380 -1.678622 32 48 0 -8.410543 2.152598 -1.705391 33 48 0 -8.542504 -1.447774 -2.363004 34 48 0 -4.747354 -3.677061 -3.112833 35 48 0 -1.852494 4.194046 1.327715 36 48 0 -2.070677 -4.732398 -0.258971 37 34 0 -2.319341 4.941213 -3.136883 38 34 0 -2.515017 -3.891213 -4.714445 39 48 0 -1.129683 6.288198 -1.191273 40 34 0 -0.503296 6.507927 1.268056 41 48 0 -1.430295 -5.883726 -3.339613 42 34 0 -0.849816 -6.962325 -1.107032 43 48 0 -9.792070 -0.220933 1.279817 44 34 0 -10.157505 0.610759 -3.177757 45 34 0 -12.467336 -0.137154 1.215495 46 48 0 -11.939529 0.304429 -1.238910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.223701 0.000000 3 Se 5.397067 10.286274 0.000000 4 C 3.906659 1.526239 9.030889 0.000000 5 Cd 5.373132 9.878819 2.695012 8.489192 0.000000 6 C 4.389436 2.607340 9.451429 1.548118 8.542515 7 Cd 5.367600 10.542725 2.700778 9.273603 4.506097 8 C 5.479228 3.257011 10.139581 2.587621 8.910156 9 Cd 5.364339 9.408073 2.698019 8.437191 4.512167 10 O 6.458663 4.302709 10.992263 3.751749 9.559022 11 H 5.047230 2.852532 10.249980 2.204449 9.402505 12 Se 2.750709 5.872710 5.918220 4.375235 4.547952 13 O 5.601875 1.238141 10.432602 2.460901 10.277587 14 Se 2.746724 6.986115 5.933876 5.818671 6.499836 15 O 6.284126 1.387209 11.438367 2.417255 10.834602 16 Se 2.755718 5.053767 5.885043 4.323863 6.461155 17 O 5.559439 3.235390 9.873678 2.733294 8.663361 18 Se 6.210504 10.624109 4.749348 9.116875 2.691215 19 H 7.123500 1.974487 12.240964 3.289912 11.711703 20 Se 6.221878 9.526783 4.743331 8.289812 2.694545 21 H 6.405230 4.074825 10.434736 3.710143 9.046978 22 Cd 4.347939 6.891380 5.563259 5.658344 3.908603 23 S 2.889718 2.794640 8.221319 1.898493 8.140191 24 Cd 4.336134 8.324661 5.573038 6.798600 3.909551 25 Se 6.203361 10.871446 4.738092 9.845818 6.964255 26 H 3.679170 2.117864 8.428513 1.094795 7.829633 27 Se 6.205330 11.269274 4.748263 9.880084 5.317903 28 Se 6.226506 9.035348 4.741151 8.250338 5.324852 29 H 3.731063 3.523452 8.653300 2.170463 7.656283 30 Se 6.210643 9.737970 4.747920 9.038751 6.976378 31 Cd 4.319825 8.955061 5.565353 7.578984 5.631535 32 Cd 4.320117 8.462219 5.560686 7.536754 7.177079 33 Cd 4.358658 7.325008 5.590525 6.725410 7.218150 34 Cd 4.374522 6.361155 5.578406 5.623685 5.647819 35 Cd 7.094114 11.931628 5.288421 10.430593 4.538887 36 Cd 7.118384 9.891431 5.266539 8.935574 4.532335 37 Se 5.162485 8.755465 7.307712 7.320389 6.317809 38 Se 5.222099 5.728309 7.315173 5.014112 6.330662 39 Cd 7.400939 11.353163 7.900854 9.888703 6.800062 40 Se 9.056026 13.471137 7.967418 11.969898 6.975715 41 Cd 7.450150 8.282130 7.887408 7.660596 6.804888 42 Se 9.095705 10.708372 7.946366 9.997449 6.979083 43 Cd 7.094027 11.165459 5.268807 10.368816 7.837488 44 Se 5.181229 7.716099 7.306224 7.253845 8.966952 45 Se 9.065024 12.457533 7.946112 11.902502 10.496979 46 Cd 7.415927 10.260970 7.888808 9.820711 10.096661 6 7 8 9 10 6 C 0.000000 7 Cd 9.615718 0.000000 8 C 1.522597 10.602119 0.000000 9 Cd 9.253636 4.516371 9.932623 0.000000 10 O 2.462717 11.410942 1.240432 10.974218 0.000000 11 H 1.092814 10.182522 2.116683 10.121173 2.647509 12 Se 4.070240 6.490490 4.503762 6.478237 5.164553 13 O 3.781820 10.749410 4.396976 9.252611 5.471014 14 Se 6.091943 4.558527 7.424064 6.496464 8.223377 15 O 2.728365 11.634470 3.032203 10.703574 3.762106 16 Se 5.511602 6.470820 6.408894 4.498947 7.603421 17 O 2.408493 10.654327 1.386630 9.400805 2.303919 18 Se 8.734014 5.327997 9.069008 6.975901 9.426032 19 H 3.712406 12.454411 3.892278 11.359692 4.523074 20 Se 8.355408 6.973704 8.301270 5.330379 8.914707 21 H 3.280944 11.362363 1.973938 9.984038 2.419166 22 Cd 5.722832 7.189258 5.670585 5.626585 6.392477 23 S 2.812859 8.019826 4.224321 7.714527 5.273600 24 Cd 6.255529 5.639149 6.729648 7.188576 7.077080 25 Se 10.458063 2.690262 11.661635 5.320509 12.586616 26 H 2.171156 8.966846 2.773313 7.709901 4.011222 27 Se 9.825552 2.693692 10.795987 6.977425 11.366551 28 Se 9.122186 6.981599 9.442768 2.696011 10.483523 29 H 1.099270 8.757132 2.110508 8.714932 2.860872 30 Se 10.120178 5.340902 11.039116 2.690921 12.182661 31 Cd 7.409596 3.901120 8.488493 7.178637 9.033653 32 Cd 8.213081 3.902934 9.542953 5.627860 10.496484 33 Cd 7.902515 5.658610 8.975261 3.921843 10.147059 34 Cd 6.583971 7.214851 6.932551 3.907842 8.044725 35 Cd 10.083303 4.544969 10.724255 7.855248 11.092030 36 Cd 9.421460 7.843360 9.392499 4.544259 10.211089 37 Se 6.598307 6.320275 7.386130 8.956606 7.576428 38 Se 5.559881 8.986929 5.304364 6.322869 6.235019 39 Cd 9.140320 6.805301 9.773544 10.099799 9.847288 40 Se 11.339913 6.980919 11.909496 10.514033 12.031628 41 Cd 8.144767 10.105914 7.707700 6.793248 8.474702 42 Se 10.465552 10.505668 10.093822 6.970970 10.815408 43 Cd 11.298918 4.541410 12.423775 4.532920 13.495838 44 Se 8.333597 6.321850 9.679385 6.316730 10.771586 45 Se 12.964804 6.973295 14.194144 6.969127 15.303419 46 Cd 10.922648 6.799740 12.227490 6.797704 13.336384 11 12 13 14 15 11 H 0.000000 12 Se 4.904629 0.000000 13 O 4.059377 6.607005 0.000000 14 Se 6.334248 4.761384 7.358994 0.000000 15 O 2.584596 6.580022 2.302508 7.889352 0.000000 16 Se 6.276651 4.741850 4.816701 4.766936 6.406460 17 O 3.244638 4.596594 4.120922 7.858347 3.313501 18 Se 9.409329 4.786708 11.280235 6.730102 11.340204 19 H 3.514424 7.524308 2.417067 8.691107 0.985317 20 Se 9.362058 4.785521 9.893811 8.169643 10.409593 21 H 4.022161 5.156017 4.895601 8.746396 3.982221 22 Cd 6.761309 2.700972 7.349761 6.770854 7.727089 23 S 3.107010 4.441710 3.254977 4.203909 3.786790 24 Cd 6.825994 2.704964 9.109081 4.975966 8.925384 25 Se 10.892682 8.152371 10.857447 4.794460 12.032693 26 H 3.090895 3.959532 2.729338 5.989975 3.137877 27 Se 10.218841 6.720473 11.730295 4.794647 12.137293 28 Se 10.124949 6.716761 8.798452 8.177774 10.284402 29 H 1.769347 3.138315 4.607227 5.375581 3.808772 30 Se 10.839764 8.150066 9.324283 6.734632 11.105986 31 Cd 7.678273 4.968673 9.533236 2.692689 9.703654 32 Cd 8.536263 6.746966 8.464338 2.695765 9.576449 33 Cd 8.507754 6.779799 6.906451 4.989582 8.677892 34 Cd 7.581669 4.978911 6.173464 6.799822 7.601273 35 Cd 10.565047 6.489152 12.560690 6.495344 12.666373 36 Cd 10.489666 6.491306 9.929331 9.253831 10.942444 37 Se 6.748609 4.479677 9.630566 4.475523 9.165739 38 Se 6.642278 4.501127 5.868570 7.959720 6.626298 39 Cd 9.323020 6.501884 12.216110 6.501706 11.764421 40 Se 11.642578 8.164851 14.252900 8.166806 13.997775 41 Cd 9.228746 6.526384 8.303075 10.086762 9.129864 42 Se 11.558060 8.185724 10.686092 11.505786 11.617699 43 Cd 11.850924 9.228024 10.864908 6.499404 12.467369 44 Se 8.614895 7.922449 7.343400 4.487530 8.911527 45 Se 13.391262 11.476178 11.986675 8.177881 13.741393 46 Cd 11.247958 10.055615 9.781464 6.512806 11.493391 16 17 18 19 20 16 Se 0.000000 17 O 5.968256 0.000000 18 Se 8.133415 9.178323 0.000000 19 H 6.990378 4.033223 12.296056 0.000000 20 Se 6.697790 7.718478 4.483211 11.213732 0.000000 21 H 6.770041 0.983326 9.520796 4.582588 7.856530 22 Cd 4.949609 5.084090 5.199197 8.540773 2.689789 23 S 3.611263 4.536058 8.771636 4.539540 8.512751 24 Cd 6.747574 7.081501 2.690071 9.900961 5.200947 25 Se 6.703106 11.735028 7.944806 12.732147 9.169289 26 H 3.758157 2.414215 8.688997 3.922018 7.413768 27 Se 8.142391 11.144860 4.679110 13.034267 7.938858 28 Se 4.763061 8.580890 7.941675 10.848153 4.680487 29 H 5.337393 2.946369 7.694509 4.793998 7.664825 30 Se 4.753878 10.571198 9.180690 11.627126 7.949708 31 Cd 6.743076 9.017315 4.941318 10.606296 7.782997 32 Cd 4.962735 9.722687 8.045230 10.242333 9.010461 33 Cd 2.710601 8.647355 9.045568 9.176150 8.090089 34 Cd 2.702857 6.071964 7.797137 8.168578 4.938897 35 Cd 9.216469 11.047312 2.743514 13.624507 6.945060 36 Cd 6.475071 8.503713 6.935721 11.594078 2.737693 37 Se 7.906672 8.161316 4.755665 10.126253 7.920877 38 Se 4.503794 4.182847 7.932679 7.214513 4.752254 39 Cd 10.039281 10.483577 4.513821 12.733125 8.701955 40 Se 11.461467 12.456326 4.604435 14.973382 9.084142 41 Cd 6.510425 6.519342 8.710207 9.632362 4.512135 42 Se 8.161351 8.976619 9.089968 12.140801 4.611571 43 Cd 6.468073 12.222249 9.527827 13.039080 9.525234 44 Se 4.504319 9.693656 10.240525 9.354564 10.247675 45 Se 8.161720 14.025773 12.109274 14.182482 12.109496 46 Cd 6.515614 12.149802 11.564003 11.892747 11.569520 21 22 23 24 25 21 H 0.000000 22 Cd 5.334300 0.000000 23 S 5.518877 6.116490 0.000000 24 Cd 7.545679 4.417602 6.469512 0.000000 25 Se 12.560152 9.011350 8.269355 7.787352 0.000000 26 H 3.348593 4.783805 2.448194 6.567884 9.679159 27 Se 11.821376 8.051410 8.657098 4.934094 4.498693 28 Se 8.969828 4.928470 8.106779 8.056062 7.948318 29 H 3.759335 5.130974 2.864201 5.175131 9.769268 30 Se 11.284994 7.780418 7.970620 9.022259 4.688997 31 Cd 9.759680 7.000500 6.338117 3.662932 5.195691 32 Cd 10.624370 8.065279 5.812012 6.993108 2.693055 33 Cd 9.471880 7.030467 5.496837 8.101701 4.938028 34 Cd 6.564940 3.657753 5.685043 7.020554 8.075031 35 Cd 11.537544 7.512778 9.639235 4.044212 6.955190 36 Cd 8.647718 4.049696 9.165848 7.512662 9.523317 37 Se 8.751916 6.861429 6.612310 2.748569 7.926715 38 Se 4.351570 2.758502 5.931504 6.882903 10.256628 39 Cd 10.965739 8.394597 9.196742 3.992185 8.714918 40 Se 12.886377 9.508507 11.246265 5.477164 9.097765 41 Cd 6.413129 4.015716 8.531200 8.416044 11.564809 42 Se 8.862127 5.502297 10.645357 9.526252 12.104579 43 Cd 13.021521 9.462322 8.929722 9.470285 2.742474 44 Se 10.628900 8.948465 5.563000 8.945328 4.748193 45 Se 14.878140 11.851228 10.339206 11.856369 4.599585 46 Cd 13.053378 10.763721 8.183140 10.763111 4.504816 26 27 28 29 30 26 H 0.000000 27 Se 9.765290 0.000000 28 Se 7.297785 9.178095 0.000000 29 H 2.542237 8.830592 8.773611 0.000000 30 Se 8.488768 7.960086 4.497656 9.737078 0.000000 31 Cd 7.651395 2.692064 9.014813 6.435333 8.051020 32 Cd 7.545491 5.200259 7.793873 7.647838 4.943761 33 Cd 6.355737 7.808995 5.240308 7.644574 2.688690 34 Cd 4.652232 9.040812 2.684747 6.380691 5.209500 35 Cd 10.202385 2.739986 9.533201 9.003792 9.544827 36 Cd 7.917852 9.520222 2.745443 8.960896 6.955232 37 Se 7.496592 4.754627 10.233449 5.544125 10.235929 38 Se 3.928920 10.256312 4.751318 5.488580 7.936009 39 Cd 9.965510 4.514275 11.562418 8.065561 11.571257 40 Se 11.898216 4.602453 12.114115 10.244001 12.126717 41 Cd 6.574515 11.569034 4.494916 8.023120 8.703169 42 Se 8.913289 12.109898 4.589516 10.206158 9.082862 43 Cd 10.038673 6.956456 6.952478 10.788984 2.747657 44 Se 7.298221 7.930319 7.948069 8.113574 4.754138 45 Se 11.699950 9.094208 9.097214 12.588255 4.604803 46 Cd 9.758641 8.711480 8.726971 10.652237 4.514584 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.394404 0.000000 33 Cd 7.009291 3.662314 0.000000 34 Cd 8.092553 7.027429 4.464877 0.000000 35 Cd 4.052540 7.508345 9.497777 9.489626 0.000000 36 Cd 9.464399 9.470439 7.556471 4.052514 9.068990 37 Se 2.759593 6.850422 8.952419 8.953797 4.550697 38 Se 8.960451 8.963218 6.915944 2.755785 10.115238 39 Cd 4.009270 8.389186 10.778133 10.774337 3.354583 40 Se 5.490765 9.504464 11.878832 11.871740 2.679168 41 Cd 10.771162 10.769264 8.438895 3.990449 11.114121 42 Se 11.860277 11.857675 9.548046 5.477865 11.462895 43 Cd 7.506325 4.056320 4.041868 7.529233 9.084668 44 Se 6.854724 2.756266 2.740367 6.903575 10.105070 45 Se 9.504018 5.498373 5.470620 9.532234 11.465023 46 Cd 8.388886 4.010869 3.984167 8.431562 11.111478 36 37 38 39 40 36 Cd 0.000000 37 Se 10.095691 0.000000 38 Se 4.555906 8.974338 0.000000 39 Cd 11.099919 2.648595 10.860585 0.000000 40 Se 11.451350 5.015586 12.164681 2.547340 0.000000 41 Cd 3.350522 10.863278 2.652714 12.363715 13.253037 42 Se 2.679978 12.164457 5.021758 13.253746 13.682427 43 Cd 9.074200 10.099340 10.117195 11.113597 11.469918 44 Se 10.122521 8.954961 9.002044 10.848088 12.155065 45 Se 11.462149 12.153798 12.178087 13.252172 13.685690 46 Cd 11.123136 10.846662 10.885963 12.355587 13.249743 41 42 43 44 45 41 Cd 0.000000 42 Se 2.546517 0.000000 43 Cd 11.105208 11.450211 0.000000 44 Se 10.879740 12.176723 4.549200 0.000000 45 Se 13.250977 13.672742 2.677350 5.019498 0.000000 46 Cd 12.375388 13.259142 3.351354 2.651146 2.549055 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.165654 -0.024113 2.401215 2 6 0 -2.578163 -1.792008 6.683901 3 34 0 0.487615 0.077792 -2.955201 4 6 0 -2.287588 -0.759866 5.597783 5 48 0 -1.544990 1.779236 -2.468685 6 6 0 -2.672650 0.702264 5.930308 7 48 0 2.846138 0.916354 -1.941107 8 6 0 -4.169934 0.967807 6.007289 9 48 0 -0.089069 -2.490257 -2.362020 10 8 0 -4.705936 1.945403 6.551055 11 1 0 -2.241898 1.033957 6.878293 12 34 0 -2.216619 1.770795 2.029394 13 8 0 -2.391798 -3.011982 6.584267 14 34 0 2.424091 0.869835 2.597602 15 8 0 -3.103890 -1.209927 7.828078 16 34 0 -0.678167 -2.714104 2.092570 17 8 0 -4.896549 0.006683 5.320984 18 34 0 -1.203762 4.377356 -1.855517 19 1 0 -3.316256 -1.885836 8.512838 20 34 0 -4.118153 0.998978 -2.293762 21 1 0 -5.859258 0.206916 5.326360 22 48 0 -3.957235 0.561292 0.355295 23 16 0 -0.440785 -0.828225 5.163129 24 48 0 -1.089348 3.893413 0.788191 25 34 0 4.814704 -0.770027 -1.221124 26 1 0 -2.832151 -1.082693 4.704580 27 34 0 3.357112 3.485034 -1.311214 28 34 0 -2.610488 -3.431078 -2.201476 29 1 0 -2.286561 1.361805 5.140159 30 34 0 1.767673 -4.306959 -1.659767 31 48 0 2.477963 3.179754 1.214871 32 48 0 3.903034 -0.976196 1.304524 33 48 0 1.551991 -3.763595 0.964598 34 48 0 -2.796538 -2.906717 0.424985 35 48 0 1.394323 5.219698 -2.114910 36 48 0 -4.499531 -1.613633 -3.017487 37 34 0 0.820435 5.043317 2.396009 38 34 0 -5.028209 -1.705110 1.506716 39 48 0 1.403671 7.010775 0.721494 40 34 0 1.847709 7.819492 -1.652900 41 48 0 -6.626150 -2.307717 -0.523146 42 34 0 -7.027927 -2.502079 -3.030246 43 48 0 4.336785 -3.373444 -1.938745 44 34 0 3.744817 -3.418863 2.571547 45 34 0 6.292561 -5.121891 -1.403884 46 48 0 5.432292 -4.667304 0.952165 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0094263 0.0092717 0.0067299 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5299.1302168841 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20129 LenP2D= 49829. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7526 S= 0.5013 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) = -1384.38601377 A.U. after 16 cycles Convg = 0.6527D-08 -V/T = 2.1932 = 0.0000 = 0.0000 = 0.5000 = 0.7527 S= 0.5013 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7527, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20129 LenP2D= 49829. 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 0.000563571 0.002950569 -0.002890592 2 6 -0.000668829 -0.001191681 -0.001013839 3 34 -0.000095683 -0.000456134 0.001713571 4 6 0.004711471 -0.000894489 -0.001595110 5 48 -0.000775938 0.000017654 0.000676535 6 6 0.000701793 0.000285240 -0.001781915 7 48 0.000834970 -0.000806162 0.000480649 8 6 0.002109034 0.002125858 -0.000861598 9 48 0.000852952 0.000873831 0.000935997 10 8 -0.005792406 -0.002573067 0.002860485 11 1 -0.001219846 0.000125381 0.000215430 12 34 -0.000393857 -0.000654941 0.001350347 13 8 0.003429916 0.001996546 0.000278261 14 34 0.000214036 -0.001105412 0.001189755 15 8 -0.000007259 0.000163131 -0.000073330 16 34 -0.000258344 0.000339238 0.000645730 17 8 0.000281067 -0.000974441 -0.000405204 18 34 0.000677664 -0.000897469 -0.000408137 19 1 -0.000317107 0.000334160 0.001207334 20 34 0.000711366 0.000793788 -0.000109017 21 1 0.000262977 -0.000217801 -0.000401552 22 48 0.000452681 0.001119210 -0.000463051 23 16 -0.003018490 -0.000858315 0.002438651 24 48 0.000409077 -0.000758006 -0.000839759 25 34 0.000177895 0.000811149 -0.000076434 26 1 -0.001096269 0.000411775 0.000362658 27 34 -0.001360358 -0.000000868 -0.000017152 28 34 -0.001496475 -0.000028585 -0.000112251 29 1 0.000431464 -0.000692399 -0.000161997 30 34 0.000301517 -0.000998165 -0.000538121 31 48 -0.000624300 0.000333477 -0.000380607 32 48 0.000517402 0.001098781 -0.000298838 33 48 0.000009118 -0.000590986 -0.000905813 34 48 -0.000179532 -0.000510989 -0.001038119 35 48 0.000879405 0.001377419 0.000084431 36 48 0.000773052 -0.001321798 -0.000418280 37 34 0.000719071 0.001419730 0.000213917 38 34 0.000615273 -0.001324789 -0.000072403 39 48 -0.000213885 -0.000298566 -0.000018712 40 34 0.000256586 0.000323248 0.000141042 41 48 -0.000281561 0.000441205 0.000044982 42 34 0.000274840 -0.000372386 -0.000034824 43 48 -0.001295675 0.000224198 0.000111774 44 34 -0.001936976 0.000004829 0.000008190 45 34 -0.000519079 -0.000032482 -0.000157107 46 48 0.000383671 -0.000010488 0.000114022 ------------------------------------------------------------------- Cartesian Forces: Max 0.005792406 RMS 0.001183600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006913672 RMS 0.000768701 Search for a local minimum. Step number 14 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 DE= -2.72D-03 DEPred=-2.73D-03 R= 9.93D-01 SS= 1.41D+00 RLast= 5.43D-01 DXNew= 2.0714D+00 1.6281D+00 Trust test= 9.93D-01 RLast= 5.43D-01 DXMaxT set to 1.63D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00049 0.00232 0.00261 0.00334 0.00388 Eigenvalues --- 0.00679 0.00800 0.00804 0.01110 0.01134 Eigenvalues --- 0.01147 0.01258 0.01304 0.01427 0.01555 Eigenvalues --- 0.01581 0.01600 0.01870 0.02083 0.02095 Eigenvalues --- 0.02543 0.02940 0.03196 0.03270 0.03892 Eigenvalues --- 0.04111 0.04146 0.04191 0.04312 0.04339 Eigenvalues --- 0.04584 0.04790 0.04799 0.04862 0.05122 Eigenvalues --- 0.05384 0.05430 0.05476 0.05858 0.06579 Eigenvalues --- 0.06604 0.07209 0.07318 0.07354 0.07551 Eigenvalues --- 0.07578 0.07671 0.07808 0.08068 0.08105 Eigenvalues --- 0.08255 0.08347 0.08441 0.08486 0.08515 Eigenvalues --- 0.08633 0.08751 0.08781 0.08936 0.08957 Eigenvalues --- 0.08973 0.09118 0.09188 0.09295 0.09320 Eigenvalues --- 0.09342 0.09416 0.09497 0.09547 0.09668 Eigenvalues --- 0.09673 0.09687 0.09743 0.09782 0.10043 Eigenvalues --- 0.10211 0.10274 0.10295 0.10368 0.10530 Eigenvalues --- 0.10553 0.10696 0.10771 0.11028 0.11098 Eigenvalues --- 0.11410 0.11840 0.11901 0.12256 0.12343 Eigenvalues --- 0.12400 0.12568 0.12859 0.13097 0.13359 Eigenvalues --- 0.13414 0.13476 0.13852 0.13994 0.15020 Eigenvalues --- 0.15051 0.15124 0.15450 0.15497 0.15663 Eigenvalues --- 0.16037 0.16100 0.17311 0.17323 0.18248 Eigenvalues --- 0.18291 0.19276 0.20795 0.22324 0.24862 Eigenvalues --- 0.25137 0.25384 0.26748 0.27127 0.27546 Eigenvalues --- 0.28800 0.28951 0.37179 0.37247 0.37316 Eigenvalues --- 0.37882 0.41052 0.41285 0.53116 0.55303 Eigenvalues --- 0.56130 0.71050 RFO step: Lambda=-2.99636388D-03 EMin= 4.91584129D-04 Quartic linear search produced a step of 0.45584. Iteration 1 RMS(Cart)= 0.09551959 RMS(Int)= 0.00558198 Iteration 2 RMS(Cart)= 0.01052613 RMS(Int)= 0.00192530 Iteration 3 RMS(Cart)= 0.00011540 RMS(Int)= 0.00192447 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00192447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.19809 -0.00009 -0.00118 -0.00355 -0.00655 5.19154 R2 5.19056 -0.00008 -0.00238 -0.00407 -0.00831 5.18225 R3 5.20755 0.00022 0.00068 0.00743 0.00606 5.21361 R4 5.46077 -0.00097 0.00191 -0.01241 -0.01050 5.45028 R5 2.88417 -0.00193 -0.00061 -0.00170 -0.00231 2.88186 R6 2.33975 -0.00389 0.00506 -0.01579 -0.01072 2.32903 R7 2.62145 -0.00096 0.00244 -0.00267 -0.00023 2.62122 R8 5.09284 0.00006 0.00627 0.01905 0.03024 5.12308 R9 5.10373 -0.00019 0.00656 0.01733 0.02881 5.13254 R10 5.09852 -0.00017 0.00663 0.01692 0.02848 5.12699 R11 2.92552 -0.00356 -0.00237 -0.00817 -0.01054 2.91498 R12 3.58763 0.00321 0.00281 0.01458 0.01739 3.60502 R13 2.06886 -0.00042 -0.00085 -0.00127 -0.00212 2.06674 R14 5.08566 0.00070 0.00164 0.00890 0.01176 5.09742 R15 5.09195 0.00065 0.00153 0.00864 0.01133 5.10328 R16 2.87729 -0.00219 -0.00044 -0.00158 -0.00202 2.87527 R17 2.06512 0.00022 0.00064 0.00043 0.00107 2.06619 R18 2.07732 -0.00034 -0.00072 -0.00057 -0.00129 2.07603 R19 5.08386 0.00083 0.00187 0.01102 0.01401 5.09786 R20 5.09034 0.00055 0.00196 0.00834 0.01146 5.10180 R21 2.34408 -0.00691 -0.00046 -0.00464 -0.00509 2.33898 R22 2.62035 0.00096 0.00145 0.00351 0.00496 2.62531 R23 5.09472 0.00072 0.00204 0.01112 0.01430 5.10902 R24 5.08510 0.00088 0.00173 0.01175 0.01467 5.09977 R25 5.10410 -0.00024 0.00041 -0.00229 -0.00259 5.10150 R26 5.11164 0.00006 0.00105 -0.00039 -0.00022 5.11143 R27 5.08844 0.00036 0.00079 0.00339 0.00337 5.09181 R28 5.09426 -0.00007 0.00015 0.00006 -0.00053 5.09372 R29 1.86198 -0.00096 -0.00059 -0.00069 -0.00128 1.86070 R30 5.12229 0.00021 0.00135 0.00015 0.00067 5.12296 R31 5.10766 0.00045 0.00156 0.00275 0.00348 5.11114 R32 1.85822 0.00044 0.00020 0.00057 0.00077 1.85898 R33 5.08350 0.00071 0.00007 0.00606 0.00583 5.08933 R34 5.18449 0.00135 -0.00227 0.00524 0.00149 5.18598 R35 5.08296 0.00032 -0.00036 0.00510 0.00456 5.08753 R36 5.17349 0.00137 -0.00241 0.00525 0.00142 5.17491 R37 5.21281 0.00096 -0.00253 0.00405 0.00144 5.21426 R38 5.19404 0.00092 -0.00302 0.00494 0.00176 5.19581 R39 5.08914 0.00030 -0.00073 0.00438 0.00346 5.09259 R40 5.18252 0.00118 -0.00200 0.00376 0.00031 5.18284 R41 5.08726 0.00065 -0.00044 0.00549 0.00483 5.09209 R42 5.17782 0.00143 -0.00242 0.00625 0.00234 5.18016 R43 5.07344 0.00058 -0.00077 0.00458 0.00359 5.07703 R44 5.18814 0.00152 -0.00248 0.00602 0.00210 5.19023 R45 5.08089 0.00055 -0.00096 0.00319 0.00200 5.08289 R46 5.19232 0.00137 -0.00158 0.00556 0.00252 5.19484 R47 5.21487 0.00078 -0.00216 0.00352 0.00118 5.21605 R48 5.20859 0.00114 -0.00227 0.00638 0.00407 5.21266 R49 5.17854 0.00083 -0.00415 0.00353 -0.00074 5.17780 R50 5.20768 0.00046 -0.00266 0.00072 -0.00211 5.20557 R51 6.33924 -0.00026 -0.00147 -0.01497 -0.01634 6.32291 R52 5.06289 0.00038 0.00063 0.00379 0.00440 5.06729 R53 6.33157 -0.00032 -0.00148 -0.01487 -0.01624 6.31533 R54 5.06442 0.00042 0.00077 0.00419 0.00493 5.06936 R55 5.00512 -0.00035 0.00158 0.00048 0.00196 5.00708 R56 5.01290 -0.00052 0.00175 -0.00083 0.00083 5.01373 R57 4.81377 0.00001 -0.00075 -0.00271 -0.00354 4.81024 R58 4.81222 -0.00001 -0.00063 -0.00244 -0.00314 4.80908 R59 5.05946 0.00053 0.00037 0.00479 0.00514 5.06460 R60 6.33314 -0.00022 -0.00159 -0.01337 -0.01487 6.31827 R61 5.00994 -0.00047 0.00106 -0.00158 -0.00062 5.00932 R62 4.81702 -0.00023 -0.00019 -0.00354 -0.00381 4.81321 A1 2.09474 0.00019 0.00198 0.00422 0.00601 2.10074 A2 2.07505 -0.00004 -0.00052 -0.00248 -0.00314 2.07191 A3 1.81294 0.00103 0.00131 0.01528 0.01616 1.82909 A4 2.09562 -0.00026 -0.00045 -0.00463 -0.00501 2.09061 A5 1.68303 0.00134 0.01022 0.03388 0.04379 1.72681 A6 1.38748 -0.00199 -0.01737 -0.03853 -0.05530 1.33218 A7 2.19004 -0.00049 -0.00110 -0.00063 -0.00325 2.18679 A8 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0.00035 -0.00052 0.00416 0.00360 0.23356 D97 3.06548 0.00026 -0.00048 0.00055 0.00019 3.06567 D98 1.73131 -0.00008 -0.00377 -0.00413 -0.00843 1.72287 D99 -1.10928 -0.00003 -0.00434 -0.00197 -0.00701 -1.11629 D100 -0.23031 -0.00042 0.00055 -0.00387 -0.00329 -0.23360 D101 -3.07091 -0.00036 -0.00001 -0.00170 -0.00186 -3.07277 D102 -1.74872 -0.00004 0.00266 -0.00019 0.00291 -1.74582 D103 1.06172 -0.00023 0.00031 -0.00909 -0.00820 1.05353 D104 0.26201 0.00029 0.00229 0.01231 0.01450 0.27650 D105 3.07245 0.00010 -0.00006 0.00341 0.00340 3.07585 D106 1.73199 0.00018 -0.00333 -0.00043 -0.00426 1.72773 D107 -1.07940 0.00038 -0.00080 0.01130 0.00984 -1.06956 D108 -0.27039 -0.00024 -0.00266 -0.01302 -0.01553 -0.28593 D109 -3.08179 -0.00004 -0.00013 -0.00129 -0.00144 -3.08322 D110 -0.44471 -0.00014 -0.00277 -0.00561 -0.01052 -0.45523 D111 2.35082 -0.00019 -0.00564 -0.01059 -0.01802 2.33280 D112 -2.43130 -0.00015 -0.00202 -0.00502 -0.00804 -2.43935 D113 0.36423 -0.00020 -0.00489 -0.01001 -0.01555 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3.10545 D132 1.32684 0.00038 -0.00215 -0.00015 -0.00228 1.32456 D133 -0.32125 0.00006 -0.00173 -0.00237 -0.00411 -0.32536 D134 1.52476 -0.00046 0.00044 -0.00466 -0.00419 1.52057 D135 -3.09861 -0.00017 0.00021 -0.00134 -0.00108 -3.09969 D136 -1.31598 -0.00031 0.00334 0.00100 0.00433 -1.31165 D137 0.34384 -0.00002 0.00311 0.00431 0.00744 0.35128 D138 -0.44517 0.00002 -0.00303 -0.00452 -0.00969 -0.45486 D139 2.36633 0.00003 -0.00265 -0.00556 -0.01008 2.35625 D140 -2.43461 -0.00011 -0.00338 -0.00621 -0.01050 -2.44511 D141 0.37689 -0.00010 -0.00300 -0.00725 -0.01090 0.36600 D142 -0.69445 0.00000 -0.00251 -0.00398 -0.00736 -0.70180 D143 3.08059 -0.00025 -0.00190 -0.00930 -0.01207 3.06852 D144 -2.40730 -0.00028 -0.00236 -0.00917 -0.01254 -2.41984 D145 0.98238 0.00037 0.00303 0.01050 0.01450 0.99688 D146 -1.52578 0.00013 0.00364 0.00518 0.00978 -1.51599 D147 -0.73048 0.00010 0.00318 0.00531 0.00932 -0.72116 D148 0.44522 0.00009 0.00291 0.00429 0.00934 0.45456 D149 -2.35895 0.00008 0.00298 0.00681 0.01167 -2.34729 D150 2.43619 0.00020 0.00288 0.00513 0.00892 2.44511 D151 -0.36798 0.00019 0.00295 0.00765 0.01125 -0.35673 D152 0.68373 0.00005 0.00302 0.00505 0.00892 0.69265 D153 2.39805 0.00033 0.00290 0.00993 0.01385 2.41190 D154 -3.08996 0.00037 0.00237 0.01071 0.01395 -3.07600 D155 -0.99098 -0.00044 -0.00280 -0.00991 -0.01373 -1.00470 D156 0.72335 -0.00016 -0.00292 -0.00504 -0.00879 0.71455 D157 1.51852 -0.00012 -0.00345 -0.00426 -0.00869 1.50983 D158 -0.42393 -0.00022 -0.00156 -0.00025 -0.00407 -0.42800 D159 2.35446 -0.00033 -0.00450 -0.01191 -0.01834 2.33611 D160 -2.41091 -0.00019 -0.00093 0.00003 -0.00187 -2.41278 D161 0.36747 -0.00029 -0.00387 -0.01162 -0.01614 0.35133 D162 -0.69392 -0.00008 -0.00289 -0.00353 -0.00725 -0.70117 D163 -2.40632 -0.00032 -0.00250 -0.00789 -0.01141 -2.41773 D164 3.08226 -0.00035 -0.00223 -0.00914 -0.01222 3.07003 D165 0.98646 0.00045 0.00308 0.01192 0.01600 1.00247 D166 -0.72594 0.00022 0.00347 0.00756 0.01184 -0.71409 D167 -1.52054 0.00019 0.00375 0.00631 0.01103 -1.50952 D168 0.43639 0.00014 0.00214 0.00139 0.00578 0.44218 D169 -2.33927 0.00020 0.00486 0.00958 0.01635 -2.32293 D170 2.41755 0.00015 0.00195 0.00229 0.00527 2.42283 D171 -0.35811 0.00021 0.00467 0.01047 0.01584 -0.34227 D172 0.69035 0.00006 0.00253 0.00356 0.00696 0.69731 D173 -3.08488 0.00036 0.00231 0.00993 0.01313 -3.07175 D174 2.40134 0.00038 0.00270 0.00877 0.01253 2.41387 D175 -0.99422 -0.00047 -0.00408 -0.01240 -0.01749 -1.01171 D176 1.51373 -0.00017 -0.00430 -0.00603 -0.01131 1.50242 D177 0.71677 -0.00015 -0.00391 -0.00719 -0.01192 0.70485 D178 -1.53616 0.00050 -0.00136 0.00451 0.00312 -1.53305 D179 3.09263 0.00016 -0.00056 0.00123 0.00062 3.09326 D180 1.31520 0.00039 -0.00162 0.00140 -0.00023 1.31498 D181 -0.33919 0.00005 -0.00081 -0.00188 -0.00272 -0.34191 D182 1.53658 -0.00048 0.00187 -0.00233 -0.00041 1.53617 D183 -3.09410 -0.00016 0.00090 -0.00024 0.00076 -3.09335 D184 -1.31950 -0.00047 0.00159 -0.00086 0.00073 -1.31877 D185 0.33300 -0.00014 0.00062 0.00123 0.00189 0.33489 D186 -1.50197 0.00044 0.00034 0.00878 0.00909 -1.49288 D187 3.11964 0.00018 0.00066 0.00556 0.00617 3.12582 D188 1.31288 0.00026 -0.00295 -0.00115 -0.00416 1.30872 D189 -0.34869 0.00000 -0.00263 -0.00436 -0.00708 -0.35577 D190 1.50384 -0.00047 -0.00122 -0.01110 -0.01234 1.49150 D191 -3.11690 -0.00018 -0.00174 -0.00736 -0.00909 -3.12599 D192 -1.31744 -0.00023 0.00206 0.00169 0.00378 -1.31366 D193 0.34500 0.00006 0.00154 0.00543 0.00703 0.35203 D194 1.02970 -0.00023 -0.00256 -0.00645 -0.01004 1.01966 D195 -1.02751 0.00023 0.00304 0.00641 0.01046 -1.01705 D196 -1.02072 0.00016 0.00203 0.00550 0.00851 -1.01221 D197 1.03666 -0.00024 -0.00323 -0.00660 -0.01084 1.02582 D198 -0.73308 0.00001 -0.00038 -0.00045 -0.00019 -0.73327 D199 -0.73507 0.00005 -0.00014 0.00169 0.00220 -0.73287 D200 0.73024 -0.00005 -0.00111 -0.00085 -0.00261 0.72763 D201 0.72825 0.00000 -0.00087 0.00129 -0.00022 0.72803 D202 0.71847 0.00000 0.00013 0.00020 -0.00029 0.71818 D203 0.71949 -0.00003 0.00092 -0.00036 -0.00005 0.71944 D204 -0.74001 -0.00003 0.00102 -0.00026 0.00137 -0.73865 D205 -0.73899 -0.00005 0.00181 -0.00081 0.00161 -0.73739 D206 1.03088 -0.00023 -0.00329 -0.00685 -0.01112 1.01975 D207 -1.02876 0.00023 0.00292 0.00692 0.01085 -1.01791 D208 -0.73126 0.00013 0.00136 0.00179 0.00379 -0.72747 D209 -0.73467 0.00002 0.00086 -0.00140 0.00008 -0.73459 D210 0.73544 0.00000 -0.00004 -0.00031 -0.00095 0.73449 D211 0.73203 -0.00011 -0.00054 -0.00350 -0.00466 0.72738 Item Value Threshold Converged? Maximum Force 0.006914 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.753177 0.001800 NO RMS Displacement 0.097393 0.001200 NO Predicted change in Energy=-2.244798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -5.016628 0.596334 -3.921774 2 6 0 -5.095824 -1.148742 -8.863961 3 34 0 -4.526738 -0.401088 1.633072 4 6 0 -4.469597 -0.455599 -7.658531 5 48 0 -2.063837 -0.271326 0.507509 6 6 0 -3.371345 0.584238 -7.961869 7 48 0 -5.805536 1.961760 1.235053 8 6 0 -2.106944 0.016646 -8.589706 9 48 0 -5.945746 -2.396659 0.464757 10 8 0 -1.193453 0.679651 -9.097595 11 1 0 -3.733114 1.374303 -8.625498 12 34 0 -2.272740 0.505571 -4.022721 13 8 0 -5.864168 -2.111011 -8.812354 14 34 0 -6.302791 2.922731 -3.247965 15 8 0 -4.747726 -0.539910 -10.060691 16 34 0 -6.424984 -1.774725 -4.001088 17 8 0 -2.031686 -1.362807 -8.443184 18 34 0 -0.622728 1.989901 0.213858 19 1 0 -5.169734 -0.992355 -10.826665 20 34 0 -0.757568 -2.394170 -0.531772 21 1 0 -1.191893 -1.719596 -8.810850 22 48 0 -1.581103 -1.915808 -3.049891 23 16 0 -5.862010 0.397258 -6.672063 24 48 0 -1.441341 2.430293 -2.313792 25 34 0 -8.478901 2.198085 0.961718 26 1 0 -4.072503 -1.244276 -7.013223 27 34 0 -4.557839 4.342898 0.985830 28 34 0 -4.833138 -4.638042 -0.558783 29 1 0 -3.059683 1.058940 -7.021433 30 34 0 -8.626281 -2.385456 0.152527 31 48 0 -4.546692 4.265774 -1.707662 32 48 0 -8.396887 2.160368 -1.731655 33 48 0 -8.557573 -1.434065 -2.362403 34 48 0 -4.767738 -3.701753 -3.076156 35 48 0 -1.841846 4.184878 1.321574 36 48 0 -2.113950 -4.748137 -0.188041 37 34 0 -2.282515 4.911372 -3.148318 38 34 0 -2.523669 -3.953606 -4.653790 39 48 0 -1.094100 6.255185 -1.198347 40 34 0 -0.471516 6.488931 1.258717 41 48 0 -1.458585 -5.932515 -3.243563 42 34 0 -0.895176 -6.995361 -1.000971 43 48 0 -9.814865 -0.176355 1.276843 44 34 0 -10.166242 0.624710 -3.187681 45 34 0 -12.492321 -0.081112 1.206664 46 48 0 -11.947746 0.342646 -1.245128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.241829 0.000000 3 Se 5.664905 10.539001 0.000000 4 C 3.920352 1.525014 9.291939 0.000000 5 Cd 5.393548 9.888744 2.711017 8.515037 0.000000 6 C 4.362278 2.605920 9.714355 1.542541 8.612313 7 Cd 5.392553 10.590987 2.716026 9.312583 4.417727 8 C 5.530994 3.219744 10.513568 2.583066 9.101875 9 Cd 5.391003 9.450113 2.713088 8.481424 4.425843 10 O 6.435272 4.315797 11.288312 3.754039 9.691230 11 H 4.937375 2.877430 10.441270 2.196810 9.429019 12 Se 2.747244 5.843301 6.155529 4.355359 4.601108 13 O 5.653832 1.232467 10.668622 2.452860 10.231658 14 Se 2.742328 7.040815 6.166576 5.850369 6.501871 15 O 6.248973 1.387088 11.696675 2.419676 10.906982 16 Se 2.758926 5.079965 6.101965 4.352071 6.450369 17 O 5.761186 3.100294 10.425024 2.717005 9.017055 18 Se 6.192885 10.595586 4.792941 9.096888 2.697438 19 H 7.086952 1.970311 12.490320 3.288673 11.774124 20 Se 6.210863 9.476124 4.781796 8.266071 2.700539 21 H 6.625344 3.945804 11.042425 3.697143 9.470459 22 Cd 4.344406 6.837036 5.735964 5.631623 3.948727 23 S 2.884162 2.789547 8.449590 1.907694 8.149809 24 Cd 4.328012 8.310803 5.754487 6.787116 3.955500 25 Se 6.196889 10.917437 4.777657 9.870423 6.888929 26 H 3.719714 2.116965 8.699179 1.093671 7.844921 27 Se 6.191269 11.290081 4.788036 9.887282 5.266868 28 Se 6.224312 9.012225 4.780156 8.248116 5.279604 29 H 3.694797 3.523441 8.898561 2.165082 7.710142 30 Se 6.206496 9.761692 4.789153 9.056213 6.903711 31 Cd 4.311372 8.990615 5.739382 7.596720 5.626441 32 Cd 4.320761 8.527427 5.732407 7.575933 7.143844 33 Cd 4.369491 7.371252 5.768752 6.761503 7.194232 34 Cd 4.387546 6.334365 5.755806 5.623572 5.649918 35 Cd 7.102787 11.949100 5.323228 10.444204 4.535387 36 Cd 7.136502 9.854887 5.294793 8.932143 4.530798 37 Se 5.166543 8.792512 7.491359 7.343686 6.346121 38 Se 5.239527 5.675278 7.493818 5.005113 6.356858 39 Cd 7.404450 11.383917 8.006617 9.907703 6.815107 40 Se 9.067427 13.497662 8.003582 11.988680 6.985762 41 Cd 7.466291 8.228175 7.986978 7.652107 6.818060 42 Se 9.118733 10.660910 7.975642 9.993402 6.989559 43 Cd 7.116582 11.227234 5.304874 10.415891 7.789694 44 Se 5.201752 7.815012 7.489722 7.321703 8.950211 45 Se 9.090973 12.540553 7.983403 11.962275 10.453625 46 Cd 7.434325 10.354693 7.994281 9.883908 10.056856 6 7 8 9 10 6 C 0.000000 7 Cd 9.612816 0.000000 8 C 1.521529 10.676561 0.000000 9 Cd 9.301683 4.428187 10.126389 0.000000 10 O 2.458086 11.387657 1.237736 11.112450 0.000000 11 H 1.093382 10.093093 2.118712 10.087053 2.674937 12 Se 4.090233 6.499640 4.596074 6.484703 5.191291 13 O 3.768535 10.841647 4.323567 9.281867 5.448370 14 Se 6.023523 4.611744 7.388144 6.496745 8.084238 15 O 2.750125 11.617709 3.073642 10.754898 3.879141 16 Se 5.529665 6.462369 6.550564 4.534341 7.705014 17 O 2.411915 10.907015 1.389253 9.784689 2.302721 18 Se 8.739181 5.282530 9.143269 6.902128 9.420490 19 H 3.731877 12.434472 3.924634 11.404844 4.647160 20 Se 8.420754 6.897665 8.518402 5.283017 9.111076 21 H 3.283051 11.651534 1.975034 10.444827 2.416322 22 Cd 5.795060 7.158360 5.890709 5.624417 6.592526 23 S 2.811045 8.060605 4.233526 7.664671 5.268621 24 Cd 6.247688 5.644468 6.756909 7.163062 7.010433 25 Se 10.407787 2.697674 11.687182 5.270249 12.512920 26 H 2.176009 9.017546 2.817561 7.794691 4.041662 27 Se 9.777352 2.699755 10.789543 6.900684 11.243395 28 Se 9.176858 6.908024 9.674399 2.703576 10.697498 29 H 1.098587 8.747821 2.110348 8.735764 2.817289 30 Se 10.113202 5.294030 11.166848 2.698682 12.255878 31 Cd 7.351889 3.943696 8.448077 7.145962 8.872181 32 Cd 8.158176 3.944097 9.549439 5.621283 10.408604 33 Cd 7.894588 5.661010 9.082647 3.967501 10.201022 34 Cd 6.647542 7.192978 7.162789 3.953358 8.260141 35 Cd 10.074041 4.545391 10.755367 7.803381 11.012089 36 Cd 9.510397 7.789462 9.658736 4.542934 10.473220 37 Se 6.563529 6.350262 7.321057 8.937611 7.381559 38 Se 5.679257 8.968873 5.606068 6.350923 6.556214 39 Cd 9.115411 6.822944 9.725092 10.057773 9.669258 40 Se 11.326677 6.996256 11.897753 10.466674 11.896306 41 Cd 8.269772 10.063477 8.024596 6.810912 8.835198 42 Se 10.584698 10.456647 10.403150 6.986034 11.160202 43 Cd 11.289431 4.544007 12.521905 4.534239 13.516303 44 Se 8.304525 6.353270 9.721311 6.346776 10.744349 45 Se 12.949783 6.991940 14.277061 6.983540 15.310810 46 Cd 10.896221 6.819060 12.283749 6.815534 13.320270 11 12 13 14 15 11 H 0.000000 12 Se 4.906419 0.000000 13 O 4.089464 6.533410 0.000000 14 Se 6.157820 4.762796 7.516208 0.000000 15 O 2.598736 6.608757 2.296333 7.798804 0.000000 16 Se 6.208680 4.737230 4.855500 4.759014 6.407554 17 O 3.227982 4.805147 3.922247 7.974866 3.266552 18 Se 9.390829 4.782716 11.214396 6.716956 11.357019 19 H 3.536960 7.545198 2.406465 8.605139 0.984639 20 Se 9.410828 4.784451 9.732708 8.148414 10.495711 21 H 4.008037 5.389413 4.688642 8.866689 3.949393 22 Cd 6.822271 2.699599 7.182530 6.763508 7.814852 23 S 3.050037 4.462466 3.297311 4.277471 3.688185 24 Cd 6.797424 2.704850 9.078334 4.974824 8.931334 25 Se 10.729204 8.137916 10.997164 4.793954 11.954571 26 H 3.093796 3.904384 2.682940 6.042789 3.199862 27 Se 10.093085 6.710614 11.805247 4.794450 12.079052 28 Se 10.120783 6.709043 8.693121 8.158239 10.348344 29 H 1.768046 3.149250 4.595772 5.313242 3.826604 30 Se 10.729986 8.133770 9.384758 6.718541 11.079668 31 Cd 7.541816 4.966839 9.637209 2.694472 9.638886 32 Cd 8.360248 6.744814 8.648448 2.695483 9.485817 33 Cd 8.389797 6.783655 7.022432 4.984971 8.635860 34 Cd 7.591573 4.982226 6.052817 6.802183 7.666901 35 Cd 10.508115 6.502650 12.590226 6.509511 12.661900 36 Cd 10.549722 6.506261 9.767157 9.260223 11.050573 37 Se 6.679416 4.491743 9.706874 4.486339 9.141916 38 Se 6.754542 4.510596 5.643381 7.971331 6.770105 39 Cd 9.270921 6.513397 12.276803 6.514341 11.750040 40 Se 11.597204 8.181600 14.299167 8.187290 13.993554 41 Cd 9.355656 6.535969 8.063777 10.093649 9.293647 42 Se 11.672129 8.203209 10.467353 11.517805 11.772575 43 Cd 11.723848 9.243055 11.006489 6.512517 12.423677 44 Se 8.456765 7.938442 7.591373 4.495641 8.829208 45 Se 13.248145 11.494803 12.183334 8.196161 13.680005 46 Cd 11.091184 10.067140 10.014652 6.521787 11.416362 16 17 18 19 20 16 Se 0.000000 17 O 6.261226 0.000000 18 Se 8.099651 9.389898 0.000000 19 H 6.983999 3.957975 12.307000 0.000000 20 Se 6.673790 8.079451 4.449070 11.287919 0.000000 21 H 7.107888 0.983731 9.773927 4.518363 8.317862 22 Cd 4.938407 5.440262 5.179295 8.614479 2.692204 23 S 3.488345 4.572317 8.797868 4.435198 8.458757 24 Cd 6.735416 7.232259 2.693155 9.903759 5.188313 25 Se 6.680662 11.945657 7.894434 12.652883 9.107047 26 H 3.858561 2.494750 8.636639 3.976144 7.370228 27 Se 8.110542 11.306761 4.649476 12.975916 7.882466 28 Se 4.752055 8.985493 7.890130 10.901088 4.652522 29 H 5.336421 2.990487 7.691220 4.810397 7.703208 30 Se 4.740382 10.882130 9.121642 11.594442 7.898417 31 Cd 6.728701 9.130907 4.926391 10.544777 7.752100 32 Cd 4.952140 9.898140 8.015710 10.152506 8.974561 33 Cd 2.710955 8.920100 9.017895 9.127775 8.069269 34 Cd 2.704699 6.462324 7.771758 8.220269 4.925965 35 Cd 9.211555 11.232246 2.744304 13.618307 6.920580 36 Cd 6.478080 8.922702 6.912772 11.688628 2.738445 37 Se 7.911457 8.213638 4.753327 10.106782 7.908396 38 Se 4.515949 4.616686 7.914091 7.339962 4.747841 39 Cd 10.037586 10.554645 4.517651 12.721719 8.681528 40 Se 11.462867 12.578187 4.621241 14.969948 9.066265 41 Cd 6.521210 6.945987 8.684302 9.781679 4.512774 42 Se 8.175239 9.402332 9.071106 12.282190 4.627098 43 Cd 6.473225 12.508576 9.503577 12.989919 9.498654 44 Se 4.518399 9.886432 10.223153 9.270062 10.231845 45 Se 8.173224 14.289408 12.089747 14.115652 12.086225 46 Cd 6.525295 12.371290 11.536815 11.812261 11.542059 21 22 23 24 25 21 H 0.000000 22 Cd 5.777425 0.000000 23 S 5.555669 6.066017 0.000000 24 Cd 7.713337 4.410212 6.532233 0.000000 25 Se 12.804366 8.977569 8.268356 7.765960 0.000000 26 H 3.428601 4.729274 2.452214 6.519978 9.739911 27 Se 12.002431 8.019938 8.712765 4.925253 4.469400 28 Se 9.480116 4.918527 7.986552 8.034034 7.895324 29 H 3.796170 5.177690 2.900503 5.163480 9.715775 30 Se 11.664288 7.753101 7.871450 8.994305 4.656754 31 Cd 9.875961 6.986291 6.429678 3.657812 5.182971 32 Cd 10.820400 8.050333 5.825959 6.985081 2.694885 33 Cd 9.793734 7.026795 5.403052 8.097925 4.924275 34 Cd 7.042892 3.653071 5.561462 7.017699 8.055137 35 Cd 11.745265 7.509731 9.716276 4.056459 6.937388 36 Cd 9.185591 4.061551 9.086560 7.516719 9.491288 37 Se 8.787688 6.863822 6.753280 2.749502 7.915145 38 Se 4.903629 2.759265 5.843625 6.884852 10.239239 39 Cd 11.025284 8.392289 9.327906 3.999324 8.698346 40 Se 13.011342 9.509728 11.360597 5.493261 9.089432 41 Cd 6.986737 4.023240 8.438648 8.414353 11.535852 42 Se 9.429526 5.520003 10.558482 9.532300 12.078265 43 Cd 13.360344 9.462619 8.896022 9.476453 2.742639 44 Se 10.846876 8.954207 5.542478 8.952525 4.747646 45 Se 15.189959 11.854916 10.308453 11.866967 4.621934 46 Cd 13.310948 10.762205 8.154188 10.764982 4.510621 26 27 28 29 30 26 H 0.000000 27 Se 9.769182 0.000000 28 Se 7.331849 9.116957 0.000000 29 H 2.516083 8.783230 8.795828 0.000000 30 Se 8.566630 7.906792 4.468561 9.711672 0.000000 31 Cd 7.663843 2.694619 8.982200 6.382097 8.021359 32 Cd 7.628031 5.185215 7.764941 7.594777 4.926183 33 Cd 6.463899 7.783434 5.233539 7.625512 2.689747 34 Cd 4.692871 9.014444 2.686649 6.414581 5.200518 35 Cd 10.194135 2.741224 9.504077 8.992241 9.516539 36 Cd 7.918086 9.486700 2.746553 9.017305 6.936044 37 Se 7.485556 4.753046 10.217763 5.517812 10.216782 38 Se 3.912324 10.235973 4.750914 5.569440 7.924749 39 Cd 9.946134 4.519398 11.534810 8.048156 11.542066 40 Se 11.882532 4.623630 12.088696 10.234466 12.102834 41 Cd 6.559153 11.535912 4.502368 8.106557 8.688551 42 Se 8.906041 12.079677 4.610860 10.286050 9.074788 43 Cd 10.141024 6.938636 6.934968 10.771250 2.748990 44 Se 7.433809 7.918163 7.940382 8.086371 4.752849 45 Se 11.824247 9.087169 9.085455 12.568849 4.622496 46 Cd 9.889827 8.694247 8.711829 10.624332 4.519746 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.388315 0.000000 33 Cd 7.000287 3.652892 0.000000 34 Cd 8.087220 7.024448 4.473779 0.000000 35 Cd 4.061897 7.509288 9.499748 9.492092 0.000000 36 Cd 9.459285 9.464960 7.565131 4.059399 9.063759 37 Se 2.760215 6.852772 8.958716 8.964790 4.549936 38 Se 8.962729 8.967399 6.928675 2.754670 10.119525 39 Cd 4.017157 8.389436 10.778823 10.777866 3.345938 40 Se 5.508982 9.512637 11.885735 11.878496 2.681495 41 Cd 10.765710 10.766646 8.450333 3.994349 11.106260 42 Se 11.859433 11.859045 9.565242 5.490992 11.458104 43 Cd 7.509555 4.064726 4.050523 7.539929 9.087980 44 Se 6.857634 2.758419 2.739973 6.919144 10.114531 45 Se 9.514290 5.516387 5.481876 9.545720 11.473643 46 Cd 8.389307 4.018635 3.987264 8.441702 11.112152 36 37 38 39 40 36 Cd 0.000000 37 Se 10.104344 0.000000 38 Se 4.554346 8.995134 0.000000 39 Cd 11.096572 2.649632 10.872128 0.000000 40 Se 11.448248 5.019001 12.174385 2.545469 0.000000 41 Cd 3.341926 10.875561 2.653154 12.363487 13.249044 42 Se 2.682589 12.178099 5.024675 13.253509 13.678882 43 Cd 9.074754 10.109565 10.129244 11.114991 11.477131 44 Se 10.134334 8.973860 9.028808 10.861098 12.171575 45 Se 11.464594 12.170903 12.194882 13.260926 13.699194 46 Cd 11.123715 10.858732 10.903668 12.359690 13.257070 41 42 43 44 45 41 Cd 0.000000 42 Se 2.544856 0.000000 43 Cd 11.108324 11.456358 0.000000 44 Se 10.900624 12.198355 4.549412 0.000000 45 Se 13.258460 13.681165 2.680068 5.021862 0.000000 46 Cd 12.385228 13.268959 3.343484 2.650817 2.547041 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.179006 -0.017599 2.426483 2 6 0 -2.649198 -1.866497 6.663994 3 34 0 0.525439 0.088781 -3.193445 4 6 0 -2.336495 -0.819726 5.599966 5 48 0 -1.561415 1.676068 -2.504115 6 6 0 -2.618557 0.648149 5.981035 7 48 0 2.771864 1.002214 -1.970331 8 6 0 -4.085270 0.979750 6.213076 9 48 0 0.030845 -2.451546 -2.379220 10 8 0 -4.517626 2.023502 6.718686 11 1 0 -2.075377 0.944662 6.882434 12 34 0 -2.299253 1.685499 2.037438 13 8 0 -2.640857 -3.086181 6.487138 14 34 0 2.372498 0.967892 2.623959 15 8 0 -2.901219 -1.297730 7.903753 16 34 0 -0.580076 -2.728249 2.105249 17 8 0 -4.924491 0.002289 5.693169 18 34 0 -1.362378 4.288825 -1.863758 19 1 0 -3.089252 -1.987570 8.580716 20 34 0 -4.115368 0.821602 -2.303804 21 1 0 -5.871747 0.242569 5.805862 22 48 0 -3.972797 0.402670 0.351782 23 16 0 -0.496163 -0.984336 5.125228 24 48 0 -1.249091 3.843519 0.789910 25 34 0 4.814837 -0.581730 -1.199082 26 1 0 -2.910543 -1.094041 4.710394 27 34 0 3.199624 3.584184 -1.307661 28 34 0 -2.445814 -3.519627 -2.192980 29 1 0 -2.282988 1.300122 5.162977 30 34 0 1.932453 -4.213750 -1.629950 31 48 0 2.337235 3.271046 1.225954 32 48 0 3.923545 -0.819120 1.333042 33 48 0 1.697778 -3.696282 0.999098 34 48 0 -2.687825 -3.015936 0.434911 35 48 0 1.190710 5.260946 -2.124388 36 48 0 -4.417858 -1.801232 -3.030663 37 34 0 0.612674 5.087762 2.385357 38 34 0 -4.976807 -1.902596 1.488117 39 48 0 1.121878 7.062823 0.694087 40 34 0 1.537161 7.882524 -1.679737 41 48 0 -6.530826 -2.566622 -0.557200 42 34 0 -6.913612 -2.784292 -3.063669 43 48 0 4.476341 -3.209536 -1.907688 44 34 0 3.878397 -3.267974 2.601880 45 34 0 6.498667 -4.882783 -1.366203 46 48 0 5.613458 -4.448242 0.982200 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0093774 0.0092343 0.0067487 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5287.9482187806 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20081 LenP2D= 49662. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7527 S= 0.5013 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) = -1384.38852805 A.U. after 16 cycles Convg = 0.9450D-08 -V/T = 2.1932 = 0.0000 = 0.0000 = 0.5000 = 0.7528 S= 0.5014 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7528, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20081 LenP2D= 49662. 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 0.000481595 0.002972302 -0.003802712 2 6 0.000201750 0.006989848 -0.000237534 3 34 -0.000271825 0.000062985 -0.000849494 4 6 0.003059170 -0.001533264 -0.000564467 5 48 -0.000570362 -0.000080433 0.001276325 6 6 0.000486234 0.000281343 -0.002532307 7 48 0.000743872 -0.000818359 0.001173746 8 6 0.001829729 0.000131784 0.004001325 9 48 0.000833833 0.000513433 0.001464239 10 8 -0.003442254 -0.001510693 -0.000553051 11 1 -0.000665299 0.000012576 0.000008726 12 34 -0.000552463 -0.000477550 0.001165950 13 8 -0.000706694 -0.005410416 0.000430872 14 34 0.000357947 -0.000941832 0.001238892 15 8 0.001473303 0.000571663 -0.000124790 16 34 -0.000218061 0.000016938 0.000643385 17 8 -0.000305158 -0.000344669 -0.001540279 18 34 0.000147644 -0.001083322 -0.000684500 19 1 -0.000119651 0.000049642 0.000612307 20 34 0.000229395 0.001082379 -0.000269744 21 1 0.000245265 0.000088973 -0.000211225 22 48 0.000692909 0.000758221 0.000069726 23 16 -0.001992212 -0.000952839 0.002311188 24 48 0.000520386 -0.000782753 -0.000232219 25 34 0.000636860 0.000642853 -0.000414567 26 1 -0.000557779 0.000213474 0.000505722 27 34 -0.001415172 -0.000418624 -0.000377627 28 34 -0.001622972 0.000621509 -0.000228732 29 1 0.000523012 -0.000357105 -0.000249547 30 34 0.000816978 -0.000789519 -0.000757813 31 48 -0.000605922 0.000286289 0.000055395 32 48 0.000472673 0.001075433 0.000164125 33 48 -0.000227519 -0.000719821 -0.000411174 34 48 0.000036232 -0.000804543 -0.000725515 35 48 0.000913320 0.001335132 0.000107194 36 48 0.000837975 -0.001348658 -0.000354601 37 34 0.000642834 0.001240073 0.000264555 38 34 0.000256591 -0.000929725 0.000043225 39 48 -0.000304044 -0.000300180 -0.000517506 40 34 0.000047796 -0.000028411 0.000370366 41 48 -0.000246435 0.000510387 -0.000461246 42 34 0.000040375 -0.000047104 0.000284409 43 48 -0.001313881 0.000218913 0.000148688 44 34 -0.001647951 0.000005681 -0.000069099 45 34 -0.000041631 -0.000040433 0.000079136 46 48 0.000299609 0.000038423 -0.000249746 ------------------------------------------------------------------- Cartesian Forces: Max 0.006989848 RMS 0.001253442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004683137 RMS 0.000676509 Search for a local minimum. Step number 15 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -2.51D-03 DEPred=-2.24D-03 R= 1.12D+00 SS= 1.41D+00 RLast= 7.85D-01 DXNew= 2.7381D+00 2.3552D+00 Trust test= 1.12D+00 RLast= 7.85D-01 DXMaxT set to 2.36D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00067 0.00240 0.00280 0.00396 0.00483 Eigenvalues --- 0.00669 0.00784 0.00790 0.01077 0.01110 Eigenvalues --- 0.01119 0.01171 0.01305 0.01437 0.01542 Eigenvalues --- 0.01578 0.01601 0.01815 0.01922 0.02114 Eigenvalues --- 0.02132 0.02877 0.03213 0.03307 0.03883 Eigenvalues --- 0.04138 0.04168 0.04180 0.04363 0.04399 Eigenvalues --- 0.04654 0.04818 0.04889 0.04919 0.05089 Eigenvalues --- 0.05394 0.05496 0.05567 0.05822 0.06487 Eigenvalues --- 0.06614 0.07113 0.07168 0.07215 0.07418 Eigenvalues --- 0.07501 0.07587 0.07613 0.07991 0.08086 Eigenvalues --- 0.08177 0.08365 0.08469 0.08504 0.08536 Eigenvalues --- 0.08629 0.08750 0.08773 0.08932 0.08950 Eigenvalues --- 0.08964 0.09031 0.09150 0.09285 0.09318 Eigenvalues --- 0.09338 0.09383 0.09468 0.09541 0.09673 Eigenvalues --- 0.09688 0.09696 0.09763 0.09777 0.10001 Eigenvalues --- 0.10173 0.10225 0.10252 0.10275 0.10412 Eigenvalues --- 0.10545 0.10665 0.10677 0.11007 0.11061 Eigenvalues --- 0.11400 0.11790 0.11849 0.12217 0.12269 Eigenvalues --- 0.12305 0.12496 0.12824 0.13042 0.13319 Eigenvalues --- 0.13382 0.13457 0.13723 0.13998 0.14981 Eigenvalues --- 0.15082 0.15141 0.15272 0.15337 0.15698 Eigenvalues --- 0.15998 0.16150 0.16964 0.16967 0.18142 Eigenvalues --- 0.18176 0.19097 0.20653 0.22195 0.24873 Eigenvalues --- 0.25030 0.25377 0.26632 0.27117 0.27300 Eigenvalues --- 0.28756 0.29003 0.35462 0.37202 0.37253 Eigenvalues --- 0.37374 0.41044 0.41640 0.54625 0.55324 Eigenvalues --- 0.56275 0.71114 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-6.34003440D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.95322 -0.95322 Iteration 1 RMS(Cart)= 0.18695642 RMS(Int)= 0.06371880 Iteration 2 RMS(Cart)= 0.04503350 RMS(Int)= 0.03764329 Iteration 3 RMS(Cart)= 0.03960623 RMS(Int)= 0.01486607 Iteration 4 RMS(Cart)= 0.01980863 RMS(Int)= 0.00884036 Iteration 5 RMS(Cart)= 0.00100354 RMS(Int)= 0.00881124 Iteration 6 RMS(Cart)= 0.00000189 RMS(Int)= 0.00881124 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00881124 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.19154 -0.00025 -0.00624 -0.01915 -0.03169 5.15985 R2 5.18225 -0.00014 -0.00792 -0.01806 -0.03288 5.14937 R3 5.21361 0.00039 0.00578 0.01305 0.01055 5.22417 R4 5.45028 -0.00166 -0.01001 -0.01168 -0.02169 5.42859 R5 2.88186 -0.00189 -0.00221 -0.00674 -0.00894 2.87292 R6 2.32903 0.00468 -0.01022 0.01385 0.00363 2.33266 R7 2.62122 0.00019 -0.00022 0.00101 0.00079 2.62201 R8 5.12308 -0.00056 0.02883 0.02381 0.07201 5.19509 R9 5.13254 -0.00074 0.02746 0.02325 0.07029 5.20283 R10 5.12699 -0.00066 0.02715 0.02201 0.06869 5.19569 R11 2.91498 -0.00188 -0.01005 -0.00574 -0.01579 2.89919 R12 3.60502 0.00208 0.01657 0.01838 0.03496 3.63998 R13 2.06674 -0.00006 -0.00202 -0.00349 -0.00552 2.06122 R14 5.09742 0.00016 0.01121 0.00757 0.02443 5.12185 R15 5.10328 0.00013 0.01080 0.00807 0.02402 5.12730 R16 2.87527 -0.00148 -0.00192 -0.00207 -0.00400 2.87127 R17 2.06619 0.00022 0.00102 0.00101 0.00203 2.06822 R18 2.07603 -0.00022 -0.00123 -0.00234 -0.00357 2.07246 R19 5.09786 0.00020 0.01335 0.00809 0.02653 5.12440 R20 5.10180 0.00004 0.01092 0.00478 0.02116 5.12296 R21 2.33898 -0.00312 -0.00486 0.00242 -0.00244 2.33654 R22 2.62531 0.00007 0.00473 -0.00015 0.00458 2.62989 R23 5.10902 0.00010 0.01363 0.01155 0.03057 5.13959 R24 5.09977 0.00031 0.01398 0.01284 0.03223 5.13200 R25 5.10150 -0.00025 -0.00247 -0.00542 -0.01084 5.09066 R26 5.11143 0.00003 -0.00021 -0.00171 -0.00602 5.10541 R27 5.09181 0.00012 0.00321 0.00465 0.00413 5.09595 R28 5.09372 -0.00009 -0.00051 0.00210 -0.00159 5.09214 R29 1.86070 -0.00045 -0.00122 -0.00102 -0.00225 1.85845 R30 5.12296 0.00019 0.00064 0.00069 -0.00235 5.12061 R31 5.11114 0.00026 0.00332 0.00265 0.00201 5.11315 R32 1.85898 0.00026 0.00073 0.00031 0.00104 1.86002 R33 5.08933 0.00029 0.00556 -0.00437 0.00023 5.08955 R34 5.18598 0.00104 0.00142 0.00198 -0.00401 5.18197 R35 5.08753 -0.00018 0.00435 -0.00545 -0.00111 5.08642 R36 5.17491 0.00105 0.00135 0.00140 -0.00438 5.17053 R37 5.21426 0.00086 0.00138 0.00154 0.00345 5.21771 R38 5.19581 0.00083 0.00168 0.00310 0.00463 5.20044 R39 5.09259 -0.00005 0.00330 -0.00543 -0.00245 5.09015 R40 5.18284 0.00090 0.00030 -0.00099 -0.00788 5.17496 R41 5.09209 0.00024 0.00460 -0.00339 0.00092 5.09301 R42 5.18016 0.00112 0.00223 0.00272 -0.00250 5.17767 R43 5.07703 0.00013 0.00343 -0.00746 -0.00439 5.07264 R44 5.19023 0.00124 0.00200 0.00454 -0.00070 5.18953 R45 5.08289 0.00019 0.00190 -0.00943 -0.00782 5.07507 R46 5.19484 0.00113 0.00240 0.00487 -0.00005 5.19479 R47 5.21605 0.00064 0.00112 0.00255 0.00320 5.21925 R48 5.21266 0.00115 0.00388 0.00970 0.01442 5.22708 R49 5.17780 0.00075 -0.00071 -0.00065 -0.00115 5.17665 R50 5.20557 0.00021 -0.00201 -0.00708 -0.00921 5.19636 R51 6.32291 -0.00011 -0.01557 0.00646 -0.00921 6.31370 R52 5.06729 -0.00005 0.00419 -0.00253 0.00164 5.06893 R53 6.31533 -0.00010 -0.01548 0.01176 -0.00390 6.31142 R54 5.06936 -0.00006 0.00470 -0.00182 0.00287 5.07223 R55 5.00708 -0.00054 0.00187 -0.00677 -0.00531 5.00177 R56 5.01373 -0.00058 0.00079 -0.00827 -0.00791 5.00583 R57 4.81024 0.00022 -0.00337 0.00294 -0.00066 4.80958 R58 4.80908 0.00021 -0.00299 0.00224 -0.00099 4.80809 R59 5.06460 0.00004 0.00490 -0.00222 0.00267 5.06726 R60 6.31827 -0.00006 -0.01418 0.00897 -0.00551 6.31276 R61 5.00932 -0.00050 -0.00059 -0.00593 -0.00699 5.00233 R62 4.81321 -0.00003 -0.00363 -0.00046 -0.00432 4.80889 A1 2.10074 0.00014 0.00573 0.01148 0.01578 2.11652 A2 2.07191 -0.00011 -0.00299 -0.00416 -0.00793 2.06398 A3 1.82909 0.00077 0.01540 0.02543 0.03568 1.86478 A4 2.09061 -0.00017 -0.00478 -0.00840 -0.01206 2.07855 A5 1.72681 0.00172 0.04174 0.08583 0.12259 1.84940 A6 1.33218 -0.00212 -0.05272 -0.11902 -0.16712 1.16506 A7 2.18679 0.00040 -0.00310 -0.00414 -0.00793 2.17886 A8 1.95995 -0.00165 0.00418 0.00762 0.01111 1.97106 A9 2.13563 0.00130 -0.00179 -0.00316 -0.00566 2.12997 A10 1.90208 -0.00016 -0.07110 -0.10097 -0.20489 1.69719 A11 1.90877 -0.00005 -0.07012 -0.09859 -0.20187 1.70690 A12 1.90766 -0.00007 -0.07078 -0.10031 -0.20382 1.70384 A13 2.03009 -0.00406 0.00512 -0.01124 -0.00649 2.02360 A14 1.88832 0.00039 -0.01163 -0.01752 -0.02932 1.85899 A15 1.86264 0.00131 0.00124 0.00406 0.00504 1.86768 A16 1.89651 0.00251 -0.00519 0.00358 -0.00194 1.89457 A17 1.92159 0.00070 0.01379 0.01808 0.03177 1.95335 A18 1.85698 -0.00067 -0.00415 0.00375 -0.00046 1.85652 A19 2.17813 0.00034 0.01809 0.02756 0.04775 2.22588 A20 2.16710 0.00017 0.01427 0.02145 0.03631 2.20341 A21 1.93761 -0.00052 -0.02793 -0.04685 -0.09295 1.84466 A22 2.00571 -0.00292 0.00122 0.00348 0.00466 2.01037 A23 1.95076 0.00017 -0.00418 -0.00631 -0.01048 1.94028 A24 1.90173 0.00118 0.00002 0.00657 0.00653 1.90826 A25 1.86927 0.00115 0.00323 -0.00644 -0.00321 1.86606 A26 1.85321 0.00078 0.00157 0.00429 0.00580 1.85901 A27 1.87676 -0.00021 -0.00178 -0.00146 -0.00322 1.87353 A28 2.16235 0.00024 0.01461 0.02319 0.03886 2.20121 A29 2.16908 0.00036 0.01570 0.02538 0.04347 2.21255 A30 1.95128 -0.00061 -0.02581 -0.04605 -0.09006 1.86122 A31 2.19298 -0.00131 -0.00203 -0.00488 -0.00705 2.18593 A32 1.95186 0.00195 0.00258 0.01414 0.01657 1.96843 A33 2.13551 -0.00050 -0.00184 -0.00622 -0.00819 2.12732 A34 2.16226 0.00035 0.01420 0.02205 0.03612 2.19838 A35 2.17277 0.00029 0.01585 0.02327 0.03977 2.21255 A36 1.94809 -0.00064 -0.02658 -0.04432 -0.08866 1.85943 A37 1.84656 0.00032 0.00019 -0.00074 -0.00139 1.84517 A38 1.83410 0.00010 -0.00303 -0.00657 -0.00966 1.82444 A39 1.90903 -0.00012 -0.00377 -0.00898 -0.01635 1.89268 A40 1.83137 0.00013 -0.00366 -0.00933 -0.01305 1.81832 A41 1.83657 0.00035 0.00252 0.00122 0.00199 1.83856 A42 1.90258 -0.00007 -0.00446 -0.01219 -0.02025 1.88233 A43 1.94112 -0.00075 -0.00525 -0.00869 -0.01394 1.92718 A44 1.85063 0.00019 0.00462 0.01180 0.01496 1.86559 A45 1.86471 0.00012 0.00524 0.01169 0.01691 1.88162 A46 1.94424 0.00017 0.00442 0.00979 0.01003 1.95427 A47 1.94653 -0.00038 -0.00228 -0.01246 -0.01474 1.93179 A48 1.64773 0.00041 0.02028 0.03539 0.06347 1.71120 A49 1.97057 -0.00007 -0.00593 -0.01167 -0.02385 1.94672 A50 1.68405 -0.00005 0.00493 0.00547 0.01138 1.69544 A51 1.64318 0.00026 0.01757 0.03078 0.05560 1.69878 A52 1.96907 -0.00001 -0.00454 -0.00824 -0.01917 1.94989 A53 1.68970 -0.00011 0.00502 0.00611 0.01211 1.70181 A54 2.18316 0.00013 -0.00153 -0.00240 -0.00599 2.17717 A55 1.94489 -0.00007 0.00616 -0.00467 0.00394 1.94883 A56 2.11409 -0.00007 -0.00512 0.00543 -0.00007 2.11402 A57 1.88601 0.00045 0.00861 -0.00534 0.00326 1.88927 A58 2.17736 -0.00021 -0.00506 -0.00792 -0.01521 2.16214 A59 1.93511 0.00038 0.00700 -0.00250 0.00688 1.94200 A60 2.12400 -0.00021 -0.00421 0.00634 0.00178 2.12579 A61 1.64073 0.00033 0.01778 0.03217 0.05711 1.69784 A62 1.97712 -0.00002 -0.00237 -0.00736 -0.01608 1.96104 A63 1.68861 -0.00008 0.00365 0.00685 0.01142 1.70003 A64 1.63979 0.00046 0.01872 0.03415 0.06044 1.70023 A65 1.97768 -0.00005 -0.00362 -0.00919 -0.01946 1.95822 A66 1.68774 -0.00015 0.00344 0.00562 0.01006 1.69780 A67 1.64670 0.00050 0.01999 0.03557 0.06285 1.70955 A68 1.97095 -0.00018 -0.00543 -0.01021 -0.02221 1.94874 A69 1.68741 -0.00017 0.00245 0.00158 0.00521 1.69261 A70 1.65517 0.00050 0.02039 0.03594 0.06368 1.71885 A71 1.96653 -0.00012 -0.00394 -0.00883 -0.01936 1.94716 A72 1.68023 -0.00009 0.00361 0.00291 0.00780 1.68803 A73 2.19319 -0.00027 -0.00315 -0.00498 -0.01028 2.18292 A74 1.93139 0.00030 0.00543 -0.00370 0.00404 1.93543 A75 2.11579 -0.00006 -0.00310 0.00568 0.00231 2.11811 A76 2.19187 0.00000 -0.00146 -0.00234 -0.00561 2.18625 A77 1.93783 0.00012 0.00404 -0.00420 0.00200 1.93983 A78 2.11276 -0.00014 -0.00286 0.00497 0.00178 2.11454 A79 2.14222 -0.00034 -0.01091 -0.02333 -0.03638 2.10584 A80 1.95434 0.00038 0.00880 0.00150 0.01270 1.96704 A81 2.13223 -0.00012 -0.00136 0.01253 0.01005 2.14228 A82 2.15772 -0.00036 -0.01077 -0.02323 -0.03592 2.12180 A83 1.94813 0.00026 0.00717 -0.00257 0.00622 1.95434 A84 2.12304 0.00002 -0.00078 0.01416 0.01235 2.13538 A85 2.02285 -0.00041 -0.02072 -0.03140 -0.06090 1.96195 A86 1.66255 0.00019 0.00479 0.00312 0.01001 1.67256 A87 2.03842 0.00030 0.00946 0.01312 0.02699 2.06541 A88 1.66444 0.00020 0.00526 0.00452 0.01191 1.67636 A89 2.04196 0.00027 0.01215 0.01401 0.03052 2.07248 A90 2.02526 -0.00030 -0.01956 -0.02964 -0.05754 1.96771 A91 1.66368 0.00015 0.00329 -0.00021 0.00537 1.66904 A92 2.04544 0.00019 0.00852 0.01150 0.02416 2.06960 A93 1.65584 0.00017 0.00633 0.00827 0.01624 1.67208 A94 2.02915 0.00024 0.01205 0.01409 0.03025 2.05941 A95 1.45200 -0.00011 -0.00285 -0.00292 -0.01109 1.44091 A96 1.66802 0.00030 0.00299 -0.00461 -0.00084 1.66717 A97 1.67340 0.00021 0.00350 -0.00208 0.00223 1.67563 A98 1.44835 0.00003 -0.00205 0.00147 -0.00541 1.44293 A99 1.67574 0.00017 0.00349 -0.00509 -0.00079 1.67494 A100 1.66173 0.00020 0.00231 -0.00500 -0.00182 1.65991 A101 1.71147 0.00001 0.00276 0.00800 0.01106 1.72253 A102 2.61925 0.00001 0.00596 0.00645 0.01272 2.63197 A103 1.71420 -0.00002 0.00255 0.00682 0.00967 1.72387 A104 2.62353 -0.00002 0.00583 0.00469 0.01081 2.63434 A105 2.02430 -0.00035 -0.02216 -0.03303 -0.06349 1.96081 A106 2.04077 0.00028 0.01331 0.01587 0.03329 2.07405 A107 1.66060 0.00021 0.00562 0.00489 0.01270 1.67330 A108 2.03734 0.00020 0.00951 0.01249 0.02614 2.06347 A109 1.66299 0.00018 0.00494 0.00385 0.01061 1.67359 A110 1.45325 -0.00012 -0.00492 -0.00451 -0.01409 1.43916 A111 1.67449 0.00021 0.00336 -0.00204 0.00195 1.67644 A112 1.66483 0.00023 0.00191 -0.00822 -0.00531 1.65952 A113 1.71182 0.00000 0.00339 0.00863 0.01224 1.72406 A114 2.61955 0.00001 0.00653 0.00692 0.01372 2.63327 D1 2.47964 -0.00053 -0.00811 -0.00427 -0.01666 2.46298 D2 0.46054 -0.00058 -0.00258 0.00909 0.00647 0.46701 D3 -0.44836 0.00017 0.00359 0.00252 0.00619 -0.44217 D4 -2.46746 0.00013 0.00911 0.01588 0.02932 -2.43814 D5 -1.88472 0.00225 0.05715 0.12780 0.18218 -1.70254 D6 2.37937 0.00221 0.06267 0.14116 0.20531 2.58467 D7 -0.46895 0.00054 0.00132 -0.01046 -0.00907 -0.47802 D8 -2.47535 0.00042 0.00680 0.00662 0.01810 -2.45725 D9 2.45676 -0.00016 -0.01027 -0.01677 -0.03156 2.42520 D10 0.45036 -0.00028 -0.00479 0.00031 -0.00439 0.44597 D11 -2.44237 -0.00167 -0.04792 -0.10704 -0.16069 -2.60306 D12 1.83442 -0.00179 -0.04244 -0.08996 -0.13352 1.70090 D13 2.50810 -0.00014 0.00092 0.00824 0.00495 2.51305 D14 0.43256 -0.00050 -0.00903 -0.01482 -0.02343 0.40913 D15 -0.42117 0.00052 0.01130 0.01250 0.02381 -0.39735 D16 -2.49670 0.00017 0.00135 -0.01056 -0.00458 -2.50128 D17 -2.03702 -0.00033 -0.00850 -0.02309 -0.03483 -2.07185 D18 2.17063 -0.00069 -0.01845 -0.04615 -0.06322 2.10742 D19 0.41286 -0.00051 -0.12881 0.06031 -0.07313 0.33973 D20 2.59115 0.00068 -0.10077 0.11949 0.02782 2.61897 D21 -1.62147 0.00008 -0.11463 0.08890 -0.03020 -1.65167 D22 2.98168 -0.00199 -0.10150 -0.54512 -0.64678 2.33490 D23 -1.16229 -0.00122 -0.11404 -0.56229 -0.67624 -1.83853 D24 0.82986 -0.00117 -0.12382 -0.56429 -0.68813 0.14173 D25 -0.20236 -0.00031 -0.15352 -0.53663 -0.69025 -0.89261 D26 1.93686 0.00046 -0.16606 -0.55379 -0.71971 1.21715 D27 -2.35418 0.00052 -0.17585 -0.55580 -0.73160 -3.08577 D28 -3.12844 -0.00065 0.04375 0.03287 0.07666 -3.05178 D29 -0.02786 0.00095 -0.00651 0.04104 0.03449 0.00663 D30 0.50575 -0.00021 0.13848 0.16637 0.27611 0.78186 D31 -2.60523 0.00019 0.05802 0.07015 0.07867 -2.52655 D32 2.59023 -0.00043 -0.06172 -0.07429 -0.08460 2.50562 D33 -0.52076 -0.00002 -0.14218 -0.17051 -0.28203 -0.80279 D34 2.60011 -0.00022 -0.06089 -0.07100 -0.08180 2.51831 D35 -0.50565 0.00018 -0.13800 -0.16555 -0.27356 -0.77921 D36 0.51495 -0.00001 0.13886 0.16843 0.27693 0.79188 D37 -2.59081 0.00038 0.06175 0.07388 0.08518 -2.50563 D38 0.52866 -0.00005 0.14286 0.17423 0.28713 0.81579 D39 -2.60016 0.00036 0.06103 0.06892 0.07952 -2.52064 D40 2.60969 -0.00032 -0.05818 -0.06766 -0.07588 2.53381 D41 -0.51914 0.00009 -0.14000 -0.17298 -0.28348 -0.80262 D42 -1.13758 0.00064 0.06704 0.00948 0.07645 -1.06113 D43 0.99736 0.00008 0.06897 -0.00157 0.06732 1.06467 D44 3.06899 0.00068 0.06422 -0.00301 0.06111 3.13010 D45 3.01069 0.00100 0.08296 0.03782 0.12083 3.13151 D46 -1.13757 0.00044 0.08488 0.02677 0.11169 -1.02587 D47 0.93407 0.00104 0.08013 0.02533 0.10548 1.03955 D48 0.98332 -0.00002 0.08320 0.02121 0.10446 1.08778 D49 3.11826 -0.00059 0.08513 0.01015 0.09533 -3.06960 D50 -1.09329 0.00002 0.08038 0.00871 0.08912 -1.00417 D51 2.68003 0.00142 0.04282 -0.00253 0.04019 2.72022 D52 -1.38443 -0.00171 0.03777 -0.02596 0.01197 -1.37246 D53 0.68414 0.00006 0.04905 -0.00080 0.04819 0.73233 D54 -1.66558 0.00011 -0.08934 -0.11247 -0.20496 -1.87054 D55 0.06148 0.00022 -0.07577 -0.09260 -0.16928 -0.10780 D56 1.44888 -0.00025 -0.01592 -0.02631 -0.03827 1.41061 D57 -3.10725 -0.00013 -0.00235 -0.00644 -0.00259 -3.10984 D58 1.66585 0.00001 0.09023 0.11352 0.20581 1.87166 D59 -0.06518 0.00002 0.07763 0.09452 0.17178 0.10660 D60 -1.44882 0.00036 0.01708 0.02789 0.04168 -1.40714 D61 3.10334 0.00037 0.00448 0.00888 0.00765 3.11099 D62 2.93766 -0.00147 0.10452 0.11192 0.21643 -3.12910 D63 -0.28363 0.00060 0.08351 0.15434 0.23784 -0.04579 D64 0.75937 -0.00055 0.10660 0.12275 0.22935 0.98872 D65 -2.46192 0.00152 0.08559 0.16518 0.25077 -2.21115 D66 -1.24202 -0.00121 0.10641 0.12537 0.23179 -1.01023 D67 1.81987 0.00086 0.08540 0.16779 0.25321 2.07308 D68 -1.66876 0.00000 -0.08790 -0.11295 -0.20357 -1.87233 D69 0.06112 0.00006 -0.07627 -0.09208 -0.16841 -0.10729 D70 1.44094 -0.00034 -0.01709 -0.02768 -0.04147 1.39947 D71 -3.11236 -0.00028 -0.00546 -0.00681 -0.00632 -3.11868 D72 1.66898 -0.00013 0.08808 0.11321 0.20433 1.87331 D73 -0.05961 -0.00016 0.07638 0.09304 0.16987 0.11026 D74 -1.44058 0.00021 0.01704 0.02761 0.04099 -1.39959 D75 3.11402 0.00018 0.00534 0.00744 0.00653 3.12055 D76 -3.09221 -0.00103 -0.00823 -0.02000 -0.02823 -3.12045 D77 -0.02728 0.00091 -0.02846 0.02083 -0.00763 -0.03491 D78 -1.68235 0.00015 -0.09032 -0.11795 -0.21117 -1.89352 D79 0.04799 0.00015 -0.07953 -0.10203 -0.18213 -0.13415 D80 1.44793 -0.00021 -0.01589 -0.02420 -0.03736 1.41056 D81 -3.10493 -0.00021 -0.00509 -0.00829 -0.00832 -3.11325 D82 1.67005 -0.00009 0.08933 0.11680 0.20950 1.87956 D83 -0.05547 -0.00019 0.07704 0.09928 0.17704 0.12157 D84 -1.46014 0.00027 0.01448 0.02240 0.03389 -1.42625 D85 3.09752 0.00017 0.00218 0.00487 0.00143 3.09895 D86 -1.72446 0.00008 0.00831 0.01748 0.02826 -1.69620 D87 1.11417 0.00000 0.00581 0.01254 0.02100 1.13517 D88 0.24292 0.00030 0.00319 0.00545 0.00925 0.25217 D89 3.08155 0.00022 0.00069 0.00051 0.00199 3.08354 D90 1.73048 0.00013 -0.00626 -0.01425 -0.02336 1.70712 D91 -1.09035 0.00030 0.00188 -0.00205 -0.00332 -1.09366 D92 -0.24503 -0.00023 -0.00327 -0.00614 -0.01007 -0.25510 D93 -3.06585 -0.00006 0.00487 0.00606 0.00997 -3.05588 D94 -1.72635 -0.00013 0.00426 0.01552 0.02302 -1.70333 D95 1.10576 -0.00023 0.00101 0.00611 0.01039 1.11616 D96 0.23356 0.00030 0.00343 0.00718 0.01084 0.24439 D97 3.06567 0.00019 0.00018 -0.00223 -0.00179 3.06388 D98 1.72287 -0.00010 -0.00804 -0.02170 -0.03226 1.69062 D99 -1.11629 -0.00001 -0.00668 -0.01687 -0.02623 -1.14252 D100 -0.23360 -0.00038 -0.00314 -0.00633 -0.00976 -0.24336 D101 -3.07277 -0.00029 -0.00178 -0.00151 -0.00373 -3.07650 D102 -1.74582 -0.00007 0.00277 0.00922 0.01365 -1.73217 D103 1.05353 -0.00031 -0.00781 -0.01585 -0.02175 1.03178 D104 0.27650 0.00027 0.01382 0.03488 0.04821 0.32471 D105 3.07585 0.00003 0.00324 0.00982 0.01281 3.08865 D106 1.72773 0.00019 -0.00406 -0.01026 -0.01665 1.71108 D107 -1.06956 0.00040 0.00938 0.02186 0.02832 -1.04124 D108 -0.28593 -0.00020 -0.01481 -0.03618 -0.05028 -0.33620 D109 -3.08322 0.00002 -0.00137 -0.00406 -0.00530 -3.08852 D110 -0.45523 -0.00010 -0.01003 -0.01584 -0.03332 -0.48855 D111 2.33280 -0.00019 -0.01718 -0.03119 -0.05499 2.27780 D112 -2.43935 -0.00009 -0.00766 -0.01031 -0.02214 -2.46148 D113 0.34868 -0.00017 -0.01482 -0.02566 -0.04381 0.30487 D114 -0.69261 -0.00001 -0.00843 -0.01563 -0.02651 -0.71912 D115 -2.41304 -0.00027 -0.01345 -0.01707 -0.03420 -2.44724 D116 3.07474 -0.00035 -0.01423 -0.01406 -0.03152 3.04322 D117 1.01061 0.00040 0.01507 0.02368 0.04353 1.05414 D118 -0.70982 0.00015 0.01006 0.02224 0.03583 -0.67399 D119 -1.50522 0.00007 0.00928 0.02526 0.03851 -1.46671 D120 0.45843 0.00004 0.01068 0.01758 0.03581 0.49424 D121 -2.35275 0.00012 0.01155 0.02475 0.04321 -2.30954 D122 2.44104 0.00006 0.00941 0.01500 0.02823 2.46927 D123 -0.37014 0.00014 0.01027 0.02217 0.03564 -0.33451 D124 0.70882 -0.00008 0.00798 0.01182 0.02221 0.73103 D125 2.42053 0.00014 0.01369 0.01617 0.03335 2.45389 D126 -3.06840 0.00022 0.01392 0.01063 0.02767 -3.04073 D127 -0.99163 -0.00031 -0.01277 -0.02326 -0.04039 -1.03201 D128 0.72009 -0.00010 -0.00707 -0.01890 -0.02925 0.69084 D129 1.51434 -0.00001 -0.00683 -0.02444 -0.03493 1.47941 D130 -1.52781 0.00019 -0.00040 -0.01420 -0.01469 -1.54250 D131 3.10545 0.00000 -0.00214 -0.00986 -0.01242 3.09303 D132 1.32456 0.00015 -0.00217 -0.02038 -0.02287 1.30170 D133 -0.32536 -0.00004 -0.00392 -0.01604 -0.02060 -0.34595 D134 1.52057 -0.00034 -0.00399 0.00267 -0.00129 1.51928 D135 -3.09969 -0.00017 -0.00103 0.00083 0.00010 -3.09958 D136 -1.31165 -0.00018 0.00413 0.01742 0.02193 -1.28972 D137 0.35128 0.00000 0.00710 0.01557 0.02333 0.37461 D138 -0.45486 -0.00001 -0.00924 -0.01588 -0.03275 -0.48761 D139 2.35625 -0.00007 -0.00961 -0.02276 -0.03949 2.31676 D140 -2.44511 -0.00003 -0.01001 -0.01446 -0.02844 -2.47355 D141 0.36600 -0.00009 -0.01039 -0.02135 -0.03518 0.33082 D142 -0.70180 0.00000 -0.00701 -0.01430 -0.02385 -0.72565 D143 3.06852 -0.00028 -0.01151 -0.01154 -0.02606 3.04245 D144 -2.41984 -0.00025 -0.01195 -0.01572 -0.03104 -2.45088 D145 0.99688 0.00033 0.01382 0.02296 0.04108 1.03795 D146 -1.51599 0.00005 0.00933 0.02572 0.03886 -1.47713 D147 -0.72116 0.00008 0.00888 0.02154 0.03389 -0.68728 D148 0.45456 0.00014 0.00890 0.01461 0.03116 0.48572 D149 -2.34729 0.00020 0.01112 0.02673 0.04508 -2.30221 D150 2.44511 0.00014 0.00850 0.01145 0.02369 2.46880 D151 -0.35673 0.00021 0.01072 0.02356 0.03761 -0.31912 D152 0.69265 0.00000 0.00850 0.01576 0.02671 0.71936 D153 2.41190 0.00025 0.01320 0.01629 0.03307 2.44497 D154 -3.07600 0.00035 0.01330 0.01381 0.03027 -3.04573 D155 -1.00470 -0.00043 -0.01308 -0.02282 -0.04059 -1.04529 D156 0.71455 -0.00018 -0.00838 -0.02229 -0.03423 0.68032 D157 1.50983 -0.00008 -0.00828 -0.02478 -0.03703 1.47280 D158 -0.42800 -0.00026 -0.00388 -0.00072 -0.01316 -0.44116 D159 2.33611 -0.00046 -0.01748 -0.04010 -0.06537 2.27074 D160 -2.41278 -0.00013 -0.00179 0.00370 -0.00249 -2.41527 D161 0.35133 -0.00033 -0.01539 -0.03568 -0.05470 0.29663 D162 -0.70117 0.00002 -0.00691 -0.00798 -0.01728 -0.71845 D163 -2.41773 -0.00018 -0.01087 -0.00726 -0.02158 -2.43932 D164 3.07003 -0.00026 -0.01165 -0.00605 -0.02071 3.04932 D165 1.00247 0.00046 0.01525 0.03005 0.04973 1.05220 D166 -0.71409 0.00026 0.01129 0.03078 0.04543 -0.66866 D167 -1.50952 0.00018 0.01051 0.03198 0.04630 -1.46321 D168 0.44218 0.00013 0.00551 0.00282 0.01687 0.45905 D169 -2.32293 0.00030 0.01558 0.03351 0.05674 -2.26619 D170 2.42283 0.00006 0.00503 -0.00011 0.00954 2.43237 D171 -0.34227 0.00024 0.01510 0.03058 0.04941 -0.29286 D172 0.69731 0.00004 0.00663 0.01106 0.02023 0.71754 D173 -3.07175 0.00034 0.01252 0.00958 0.02533 -3.04642 D174 2.41387 0.00031 0.01194 0.01306 0.02870 2.44257 D175 -1.01171 -0.00044 -0.01667 -0.02814 -0.04930 -1.06101 D176 1.50242 -0.00014 -0.01078 -0.02962 -0.04420 1.45822 D177 0.70485 -0.00017 -0.01136 -0.02614 -0.04083 0.66403 D178 -1.53305 0.00038 0.00297 -0.00536 -0.00243 -1.53548 D179 3.09326 0.00011 0.00060 -0.00065 -0.00028 3.09298 D180 1.31498 0.00023 -0.00022 -0.01638 -0.01712 1.29785 D181 -0.34191 -0.00003 -0.00259 -0.01167 -0.01497 -0.35688 D182 1.53617 -0.00033 -0.00039 0.01157 0.01144 1.54761 D183 -3.09335 -0.00013 0.00072 0.00305 0.00449 -3.08886 D184 -1.31877 -0.00027 0.00069 0.01750 0.01867 -1.30011 D185 0.33489 -0.00007 0.00180 0.00898 0.01172 0.34661 D186 -1.49288 0.00038 0.00866 0.01197 0.02072 -1.47217 D187 3.12582 0.00020 0.00588 0.01351 0.01925 -3.13811 D188 1.30872 0.00009 -0.00397 -0.02101 -0.02599 1.28273 D189 -0.35577 -0.00009 -0.00675 -0.01947 -0.02745 -0.38322 D190 1.49150 -0.00027 -0.01176 -0.01365 -0.02574 1.46576 D191 -3.12599 -0.00012 -0.00866 -0.01810 -0.02676 3.13043 D192 -1.31366 0.00002 0.00360 0.02613 0.03059 -1.28307 D193 0.35203 0.00018 0.00670 0.02169 0.02958 0.38161 D194 1.01966 -0.00020 -0.00957 -0.01384 -0.02756 0.99210 D195 -1.01705 0.00016 0.00997 0.01690 0.03097 -0.98607 D196 -1.01221 0.00009 0.00811 0.00962 0.02148 -0.99073 D197 1.02582 -0.00017 -0.01034 -0.01926 -0.03372 0.99209 D198 -0.73327 0.00004 -0.00018 0.00016 0.00260 -0.73067 D199 -0.73287 0.00003 0.00210 -0.00235 0.00236 -0.73051 D200 0.72763 -0.00003 -0.00249 -0.00339 -0.00848 0.71916 D201 0.72803 -0.00004 -0.00021 -0.00591 -0.00872 0.71931 D202 0.71818 0.00001 -0.00028 0.00273 0.00002 0.71820 D203 0.71944 0.00003 -0.00005 0.01420 0.01181 0.73125 D204 -0.73865 -0.00005 0.00130 0.00212 0.00572 -0.73293 D205 -0.73739 -0.00003 0.00153 0.01359 0.01751 -0.71988 D206 1.01975 -0.00014 -0.01060 -0.01777 -0.03214 0.98761 D207 -1.01791 0.00016 0.01034 0.01446 0.02882 -0.98909 D208 -0.72747 0.00009 0.00361 0.00563 0.01159 -0.71588 D209 -0.73459 0.00002 0.00007 0.00520 0.00756 -0.72703 D210 0.73449 0.00001 -0.00090 0.00013 -0.00297 0.73152 D211 0.72738 -0.00006 -0.00444 -0.00030 -0.00700 0.72037 Item Value Threshold Converged? Maximum Force 0.004683 0.000450 NO RMS Force 0.000677 0.000300 NO Maximum Displacement 1.605816 0.001800 NO RMS Displacement 0.232115 0.001200 NO Predicted change in Energy=-3.051789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.908090 0.846188 -3.971481 2 6 0 -5.014090 -1.467805 -8.669640 3 34 0 -4.548791 -0.555016 2.111173 4 6 0 -4.367065 -0.652305 -7.561681 5 48 0 -2.246398 -0.268670 0.636498 6 6 0 -3.342111 0.396905 -8.011521 7 48 0 -5.761893 1.786067 1.318747 8 6 0 -2.134431 -0.154286 -8.750651 9 48 0 -5.877532 -2.250723 0.402830 10 8 0 -1.193163 0.520928 -9.182966 11 1 0 -3.802309 1.143880 -8.665800 12 34 0 -2.179911 0.739455 -4.005308 13 8 0 -5.156477 -2.693822 -8.651707 14 34 0 -6.225734 3.114696 -3.234643 15 8 0 -5.540149 -0.680464 -9.683806 16 34 0 -6.313037 -1.528452 -4.143894 17 8 0 -2.144769 -1.543071 -8.839713 18 34 0 -0.728061 1.959580 0.361494 19 1 0 -6.019496 -1.237690 -10.337182 20 34 0 -0.841615 -2.264723 -0.548441 21 1 0 -1.341045 -1.867518 -9.306155 22 48 0 -1.533902 -1.710295 -3.089731 23 16 0 -5.797708 0.245997 -6.636191 24 48 0 -1.407143 2.567998 -2.172753 25 34 0 -8.417423 2.151065 0.908460 26 1 0 -3.939158 -1.361359 -6.851836 27 34 0 -4.603506 4.229460 1.125796 28 34 0 -4.833788 -4.466103 -0.780275 29 1 0 -2.954778 0.926304 -7.132626 30 34 0 -8.547035 -2.293936 -0.094287 31 48 0 -4.513608 4.360346 -1.564628 32 48 0 -8.333415 2.274670 -1.780981 33 48 0 -8.505099 -1.262088 -2.573405 34 48 0 -4.688649 -3.515182 -3.286326 35 48 0 -1.899873 4.130406 1.558963 36 48 0 -2.130218 -4.669696 -0.343504 37 34 0 -2.207243 5.101134 -2.891301 38 34 0 -2.399737 -3.698181 -4.799195 39 48 0 -1.080364 6.318757 -0.828972 40 34 0 -0.523225 6.430685 1.651897 41 48 0 -1.368228 -5.713127 -3.423324 42 34 0 -0.875868 -6.876872 -1.214951 43 48 0 -9.833380 -0.184211 1.110364 44 34 0 -10.104575 0.826977 -3.336043 45 34 0 -12.509992 -0.089079 0.979851 46 48 0 -11.904915 0.451171 -1.432158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.238176 0.000000 3 Se 6.252292 10.829386 0.000000 4 C 3.927814 1.520281 9.675050 0.000000 5 Cd 5.437001 9.782753 2.749122 8.476706 0.000000 6 C 4.356152 2.589551 10.238708 1.534186 8.742528 7 Cd 5.440484 10.531608 2.753221 9.314140 4.128694 8 C 5.615567 3.166122 11.134134 2.578047 9.388514 9 Cd 5.446584 9.147032 2.749439 8.262559 4.143461 10 O 6.408279 4.337977 11.831123 3.752159 9.907303 11 H 4.831977 2.879118 10.935567 2.182729 9.536713 12 Se 2.730475 5.887322 6.685700 4.400957 4.750484 13 O 5.873489 1.234388 10.990148 2.445224 10.030985 14 Se 2.724930 7.211559 6.697512 6.030605 6.501385 15 O 5.946496 1.387507 11.837231 2.424940 10.840989 16 Se 2.764510 4.708855 6.571606 4.029355 6.401308 17 O 6.086392 2.875342 11.255108 2.713932 9.562060 18 Se 6.122659 10.567800 4.897198 9.101702 2.710364 19 H 6.789692 1.960737 12.553508 3.282775 11.644609 20 Se 6.158830 9.165070 4.872350 8.013378 2.713250 21 H 6.967549 3.749157 11.931792 3.698206 10.111000 22 Cd 4.324145 6.580722 6.121570 5.398564 4.058413 23 S 2.872687 2.772379 8.872305 1.926192 8.109790 24 Cd 4.296124 8.456200 6.162401 6.940608 4.079575 25 Se 6.150768 10.789758 4.871931 9.798345 6.634050 26 H 3.756133 2.114526 9.019832 1.090753 7.754647 27 Se 6.125483 11.339223 4.885200 9.967938 5.101818 28 Se 6.197560 8.441823 4.872196 7.794251 5.130329 29 H 3.716810 3.512113 9.496473 2.161168 7.892341 30 Se 6.175349 9.311330 4.886087 8.713729 6.658360 31 Cd 4.277601 9.203207 6.137878 7.817467 5.604729 32 Cd 4.309490 8.513381 6.122039 7.597079 7.025991 33 Cd 4.397490 7.028054 6.172325 6.509843 7.103640 34 Cd 4.420310 5.768686 6.157526 5.155399 5.647386 35 Cd 7.100794 12.069077 5.410627 10.589972 4.508092 36 Cd 7.162665 9.375147 5.367078 8.558329 4.510314 37 Se 5.154215 9.187957 7.905671 7.718766 6.425083 38 Se 5.256256 5.175883 7.889937 4.558406 6.428983 39 Cd 7.380777 11.729486 8.241553 10.233645 6.848462 40 Se 9.057375 13.750932 8.075651 12.240665 6.991546 41 Cd 7.473667 7.670652 8.206871 7.192422 6.848025 42 Se 9.137994 10.097291 8.032392 9.550638 6.998182 43 Cd 7.151598 10.978235 5.391290 10.261778 7.602235 44 Se 5.235228 7.721808 7.902456 7.277590 8.873132 45 Se 9.120271 12.296427 8.054670 11.814494 10.270905 46 Cd 7.453843 10.175809 8.226796 9.777929 9.903760 6 7 8 9 10 6 C 0.000000 7 Cd 9.738532 0.000000 8 C 1.519413 10.877326 0.000000 9 Cd 9.178212 4.141008 10.109009 0.000000 10 O 2.450642 11.522146 1.236445 11.023286 0.000000 11 H 1.094456 10.195271 2.115242 9.903026 2.731881 12 Se 4.185426 6.501658 4.828988 6.484231 5.275374 13 O 3.640652 10.947414 3.948644 9.094003 5.130761 14 Se 6.206467 4.765896 7.606007 6.491546 8.212000 15 O 2.964563 11.277815 3.570232 10.213704 4.537673 16 Se 5.243275 6.413286 6.369559 4.624288 7.470295 17 O 2.425497 11.285435 1.391676 9.992942 2.298580 18 Se 8.909690 5.126978 9.459254 6.651723 9.663475 19 H 3.904995 12.044507 4.334117 10.788617 5.264830 20 Se 8.308688 6.641116 8.567472 5.124995 9.079563 21 H 3.287545 12.073985 1.968047 10.723383 2.396188 22 Cd 5.651011 7.038120 5.901510 5.599747 6.497844 23 S 2.818556 8.102724 4.248619 7.469123 5.269106 24 Cd 6.522956 5.636119 7.156013 7.059609 7.306119 25 Se 10.411624 2.711715 11.751130 5.107098 12.517354 26 H 2.189252 8.943549 2.884365 7.561643 4.064192 27 Se 9.988501 2.710952 11.084122 6.643689 11.474067 28 Se 8.841089 6.660098 9.455431 2.719751 10.427360 29 H 1.096698 8.946775 2.111551 8.684416 2.733406 30 Se 9.849591 5.138103 10.983270 2.715738 12.025264 31 Cd 7.657917 4.061894 8.813700 7.031175 9.154537 32 Cd 8.201142 4.057064 9.638648 5.592814 10.433033 33 Cd 7.679961 5.653784 8.942651 4.091391 10.016479 34 Cd 6.280529 7.103646 6.904962 4.077029 7.954808 35 Cd 10.373680 4.524249 11.166994 7.607708 11.354154 36 Cd 9.270254 7.591378 9.543012 4.522257 10.293529 37 Se 7.045165 6.430374 7.871260 8.852803 7.848038 38 Se 5.289312 8.877516 5.314469 6.422714 6.202753 39 Cd 9.579815 6.861100 10.284180 9.897785 10.169403 40 Se 11.736024 7.009073 12.416555 10.275973 12.359948 41 Cd 7.891783 9.900982 7.737454 6.852847 8.489261 42 Se 10.255903 10.263497 10.176637 7.002508 10.877380 43 Cd 11.210845 4.527960 12.510569 4.518828 13.457459 44 Se 8.232616 6.437842 9.685249 6.428009 10.662713 45 Se 12.850330 7.011980 14.224598 6.999656 15.222535 46 Cd 10.798730 6.861935 12.222491 6.855418 13.222009 11 12 13 14 15 11 H 0.000000 12 Se 4.951355 0.000000 13 O 4.069634 6.498950 0.000000 14 Se 6.265347 4.754406 8.014160 0.000000 15 O 2.717472 6.749274 2.294786 7.514317 0.000000 16 Se 5.821747 4.716496 4.797509 4.732143 5.657478 17 O 3.161864 5.346273 3.229544 8.352596 3.603497 18 Se 9.571228 4.760833 11.068098 6.670150 11.447011 19 H 3.658047 7.664473 2.388713 8.332578 0.983451 20 Se 9.288476 4.771378 9.190488 8.071094 10.394277 21 H 3.941622 5.966488 3.958358 9.249102 4.379976 22 Cd 6.662172 2.693861 6.710138 6.731629 7.784112 23 S 2.984480 4.500389 3.621604 4.470254 3.195719 24 Cd 7.065734 2.701666 9.149924 4.964404 9.167888 25 Se 10.676149 8.065005 11.202834 4.785121 11.335447 26 H 3.096031 3.951087 2.548893 6.192542 3.323679 27 Se 10.297479 6.661995 11.993213 4.784115 11.909330 28 Se 9.732284 6.673959 8.074933 8.088877 9.700663 29 H 1.765296 3.227297 4.501155 5.539177 3.971696 30 Se 10.382766 8.064602 9.213318 6.671099 10.178582 31 Cd 7.828042 4.951152 10.020042 2.696659 9.611691 32 Cd 8.319275 6.720872 9.054596 2.694642 8.887620 33 Cd 8.063634 6.787085 7.085823 4.978853 7.725737 34 Cd 7.171554 4.991256 5.448009 6.805922 7.049002 35 Cd 10.820554 6.522122 12.705642 6.536314 12.759151 36 Cd 10.288545 6.532243 9.060274 9.258979 10.713676 37 Se 7.179759 4.501778 10.131219 4.495786 9.522251 38 Se 6.353218 4.513446 4.842540 7.968774 6.544327 39 Cd 9.777741 6.513580 12.610966 6.521357 12.136180 40 Se 12.048136 8.193819 14.521980 8.209304 14.291120 41 Cd 8.968101 6.529422 7.127623 10.077768 9.051312 42 Se 11.331887 8.215538 9.546039 11.512239 11.483575 43 Cd 11.563348 9.251964 11.111687 6.540411 11.627218 44 Se 8.259860 7.953356 8.070687 4.504370 7.962440 45 Se 13.053066 11.499950 12.394587 8.216936 12.753118 46 Cd 10.883825 10.063792 10.370838 6.526593 10.482392 16 17 18 19 20 16 Se 0.000000 17 O 6.278963 0.000000 18 Se 7.978523 9.946750 0.000000 19 H 6.207055 4.165234 12.356516 0.000000 20 Se 6.588310 8.424024 4.322686 11.121362 0.000000 21 H 7.175277 0.984279 10.415654 4.831935 8.780931 22 Cd 4.897393 5.784757 5.101795 8.536361 2.691617 23 S 3.102544 4.626038 8.809386 3.993476 8.241800 24 Cd 6.688355 7.867232 2.693275 10.120028 5.129660 25 Se 6.594965 12.166334 7.711169 11.987418 8.889016 26 H 3.605020 2.684121 8.565740 4.060879 7.081216 27 Se 7.990349 11.776199 4.555830 12.778679 7.689558 28 Se 4.704456 8.984958 7.710384 10.156920 4.564785 29 H 5.122133 3.109352 7.885921 4.934019 7.615747 30 Se 4.687860 10.864404 8.912714 10.602878 7.718847 31 Cd 6.675964 9.663777 4.878933 10.514914 7.642494 32 Cd 4.912130 10.134109 7.907647 9.534122 8.846033 33 Cd 2.709709 8.933049 8.914881 8.151997 7.989665 34 Cd 2.705763 6.418773 7.678923 7.528127 4.884601 35 Cd 9.166311 11.848239 2.742182 13.685979 6.816065 36 Cd 6.465784 9.053263 6.812516 11.259607 2.736127 37 Se 7.897971 8.918126 4.757942 10.495481 7.849190 38 Se 4.522284 4.586424 7.838206 7.058751 4.748837 39 Cd 9.997413 11.274452 4.532522 13.111102 8.591381 40 Se 11.421951 13.277201 4.658098 15.256179 8.975131 41 Cd 6.517810 6.879654 8.579341 9.458607 4.520372 42 Se 8.169891 9.391301 8.977188 11.894217 4.660185 43 Cd 6.465836 12.647738 9.384214 12.112054 9.377206 44 Se 4.536126 9.963233 10.142662 8.364609 10.155381 45 Se 8.168649 14.351856 11.974693 13.096607 11.967461 46 Cd 6.522387 12.414078 11.419919 10.806937 11.426007 21 22 23 24 25 21 H 0.000000 22 Cd 6.221402 0.000000 23 S 5.608698 5.880859 0.000000 24 Cd 8.400214 4.377295 6.677652 0.000000 25 Se 13.059957 8.847513 8.210600 7.668880 0.000000 26 H 3.609718 4.478889 2.466638 6.613983 9.623626 27 Se 12.515686 7.904039 8.805825 4.884426 4.348899 28 Se 9.573010 4.880298 7.577914 7.947293 7.712404 29 H 3.890218 5.031455 2.965049 5.448915 9.797938 30 Se 11.703274 7.648356 7.537013 8.884620 4.558545 31 Cd 10.429893 6.932335 6.655639 3.637644 5.122193 32 Cd 11.076064 7.989127 5.841095 6.943541 2.693590 33 Cd 9.849880 7.004647 5.109845 8.075337 4.876544 34 Cd 7.082343 3.639875 5.157332 7.000958 7.975358 35 Cd 12.423291 7.473826 9.871287 4.075488 6.842470 36 Cd 9.423594 4.081104 8.787061 7.500215 9.360510 37 Se 9.511191 6.847506 7.105491 2.751953 7.855407 38 Se 4.978437 2.761092 5.520625 6.866473 10.149066 39 Cd 11.787522 8.353587 9.636159 3.997590 8.615147 40 Se 13.769819 9.475234 11.608744 5.507232 9.010338 41 Cd 7.028310 4.020123 8.090362 8.375111 11.414947 42 Se 9.527728 5.535460 10.215166 9.508166 11.953559 43 Cd 13.544635 9.426084 8.745333 9.452776 2.738469 44 Se 10.940841 8.941748 5.456888 8.945934 4.755576 45 Se 15.287581 11.817969 10.157320 11.843658 4.666098 46 Cd 13.378023 10.722752 8.026334 10.734648 4.531085 26 27 28 29 30 26 H 0.000000 27 Se 9.764283 0.000000 28 Se 6.877765 8.904996 0.000000 29 H 2.506242 9.046031 8.541726 0.000000 30 Se 8.232053 7.719761 4.356271 9.548900 0.000000 31 Cd 7.811688 2.695106 8.867013 6.724968 7.918958 32 Cd 7.631760 5.116911 7.660732 7.706356 4.874703 33 Cd 6.258006 7.685286 5.192259 7.508769 2.685609 34 Cd 4.232441 8.913672 2.684326 6.125939 5.154386 35 Cd 10.249864 2.739904 9.379758 9.323240 9.390961 36 Cd 7.521685 9.352592 2.746181 8.836702 6.847035 37 Se 7.774907 4.758041 10.143332 5.998071 10.134264 38 Se 3.470430 10.139507 4.760885 5.209494 7.867486 39 Cd 10.170142 4.538591 11.419447 8.504589 11.422321 40 Se 12.029049 4.665926 11.968141 10.647934 11.981222 41 Cd 6.107557 11.402480 4.533308 7.769047 8.620245 42 Se 8.460444 11.946757 4.654662 10.011508 9.005887 43 Cd 9.976180 6.843414 6.848726 10.793299 2.748965 44 Se 7.427111 7.857905 7.894926 8.095895 4.761829 45 Se 11.679607 9.010195 9.010022 12.575588 4.660493 46 Cd 9.803646 8.609830 8.637441 10.621961 4.538819 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.357497 0.000000 33 Cd 6.968601 3.628507 0.000000 34 Cd 8.063425 7.005196 4.488873 0.000000 35 Cd 4.079375 7.482609 9.475467 9.471489 0.000000 36 Cd 9.418777 9.421795 7.564613 4.066777 9.006345 37 Se 2.761910 6.837521 8.958496 8.975206 4.565264 38 Se 8.937043 8.943886 6.940039 2.749796 10.097664 39 Cd 4.020414 8.358691 10.753556 10.759399 3.341064 40 Se 5.527702 9.489793 11.863484 11.859893 2.682365 41 Cd 10.715551 10.724552 8.453936 3.984335 11.045405 42 Se 11.816535 11.818888 9.569555 5.488976 11.397515 43 Cd 7.490565 4.081160 4.061564 7.542845 9.041996 44 Se 6.847008 2.766052 2.739367 6.941835 10.108950 45 Se 9.498101 5.536543 5.480944 9.545253 11.433024 46 Cd 8.362453 4.025226 3.974475 8.440640 11.071786 36 37 38 39 40 36 Cd 0.000000 37 Se 10.097838 0.000000 38 Se 4.568334 9.005835 0.000000 39 Cd 11.049162 2.646821 10.855527 0.000000 40 Se 11.392213 5.024367 12.154498 2.545121 0.000000 41 Cd 3.339861 10.859799 2.648969 12.311773 13.188786 42 Se 2.684108 12.167799 5.027232 13.202857 13.617424 43 Cd 9.031723 10.104759 10.125706 11.075419 11.433682 44 Se 10.137016 8.990777 9.054413 10.857322 12.168951 45 Se 11.422479 12.168434 12.191811 13.227570 13.661682 46 Cd 11.088425 10.853392 10.904241 12.327340 13.221530 41 42 43 44 45 41 Cd 0.000000 42 Se 2.544334 0.000000 43 Cd 11.080706 11.420851 0.000000 44 Se 10.913493 12.207267 4.567996 0.000000 45 Se 13.234680 13.647129 2.681480 5.025150 0.000000 46 Cd 12.368714 13.243387 3.340567 2.647118 2.544755 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.212326 0.008202 2.501710 2 6 0 -3.548690 -1.831932 6.096299 3 34 0 0.688299 0.078621 -3.684975 4 6 0 -2.907996 -0.735986 5.259838 5 48 0 -0.907873 1.986535 -2.514603 6 6 0 -2.854840 0.655494 5.903797 7 48 0 2.841278 0.339258 -1.988810 8 6 0 -4.205447 1.261714 6.245810 9 48 0 -0.442601 -2.130701 -2.502023 10 8 0 -4.379460 2.374263 6.756448 11 1 0 -2.268943 0.641128 6.828109 12 34 0 -1.831726 2.176873 2.141293 13 8 0 -4.381240 -2.642058 5.678841 14 34 0 2.485765 0.285712 2.763506 15 8 0 -3.022980 -1.911086 7.377915 16 34 0 -1.265944 -2.504313 2.033014 17 8 0 -5.271733 0.457285 5.855051 18 34 0 -0.185693 4.466807 -1.694370 19 1 0 -3.403236 -2.680676 7.857823 20 34 0 -3.609120 1.892772 -2.277554 21 1 0 -6.129820 0.887154 6.073467 22 48 0 -3.705057 1.402136 0.367229 23 16 0 -1.106555 -1.310299 4.892158 24 48 0 -0.246078 4.018256 0.960604 25 34 0 4.456414 -1.665195 -1.136224 26 1 0 -3.427745 -0.721319 4.300991 27 34 0 3.955213 2.654711 -1.124465 28 34 0 -3.105394 -2.644102 -2.294663 29 1 0 -2.364143 1.355184 5.216485 30 34 0 0.843784 -4.386244 -1.706426 31 48 0 3.051244 2.549910 1.412354 32 48 0 3.550634 -1.778852 1.397957 33 48 0 0.716476 -3.999499 0.948139 34 48 0 -3.360648 -2.221333 0.343844 35 48 0 2.520502 4.851495 -1.913653 36 48 0 -4.617123 -0.506317 -3.122951 37 34 0 1.845700 4.732693 2.599901 38 34 0 -5.314447 -0.594210 1.390993 39 48 0 2.856626 6.538940 0.950306 40 34 0 3.506134 7.291220 -1.392738 41 48 0 -6.915005 -0.763704 -0.712938 42 34 0 -7.281439 -0.813473 -3.230255 43 48 0 3.570864 -4.129252 -1.938370 44 34 0 2.907488 -4.195146 2.580720 45 34 0 5.094568 -6.277736 -1.435701 46 48 0 4.307367 -5.702686 0.914918 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0094343 0.0092558 0.0068180 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5300.7325888284 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20094 LenP2D= 49740. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7528 S= 0.5014 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 2 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -1384.38527856 A.U. after 20 cycles Convg = 0.5281D-08 -V/T = 2.1932 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20094 LenP2D= 49740. 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 0.000833871 0.003542732 -0.005859395 2 6 -0.004404373 0.000428981 0.004404973 3 34 -0.000839863 0.002481582 -0.010450243 4 6 -0.004816608 -0.000861850 0.000339818 5 48 0.001844168 -0.000736851 0.003197530 6 6 0.001422387 0.000672328 -0.003213606 7 48 -0.000214976 0.000441131 0.003825310 8 6 0.003477517 -0.004119817 0.005057146 9 48 -0.000347514 -0.002260960 0.003127102 10 8 -0.000806034 0.001515417 -0.002324638 11 1 -0.001189265 0.000815511 -0.000063356 12 34 0.000087339 -0.000197388 0.000416904 13 8 -0.000259576 -0.004152663 -0.000756818 14 34 0.000076320 -0.000157689 0.001146165 15 8 0.004981758 0.002021993 -0.000481251 16 34 -0.001239898 -0.004028924 0.003530122 17 8 -0.000786560 0.004059402 -0.001523435 18 34 -0.000576660 -0.001254380 -0.000312543 19 1 0.000114413 0.000207671 -0.000663124 20 34 -0.000531604 0.001306190 0.000228794 21 1 0.000027189 -0.001205374 0.000022688 22 48 0.000699356 0.000503406 0.000962286 23 16 0.000640890 0.002449575 0.000171262 24 48 0.000373577 -0.001049074 0.000272662 25 34 0.001278287 0.000293102 -0.000352977 26 1 0.001810892 -0.000412141 -0.001307244 27 34 -0.001334534 -0.001126146 -0.000386231 28 34 -0.001566599 0.001388195 0.000427635 29 1 0.000160593 0.000683807 -0.000211898 30 34 0.001585567 -0.000452906 -0.000145546 31 48 -0.000689353 -0.000061084 0.000410959 32 48 0.000678361 0.000883155 0.000399695 33 48 -0.000770151 -0.000740727 0.000245221 34 48 0.000476867 -0.001228466 -0.000024095 35 48 0.001161035 0.001588272 0.000073836 36 48 0.001031158 -0.001685813 -0.000650905 37 34 0.000447876 0.000818134 0.000445530 38 34 0.000010305 -0.000298671 0.000173077 39 48 -0.000159855 0.000019365 -0.000529891 40 34 -0.000292452 -0.000479251 0.000385332 41 48 -0.000008152 0.000025441 -0.000449384 42 34 -0.000254549 0.000400705 0.000502822 43 48 -0.001693704 0.000038378 -0.000037712 44 34 -0.000834164 -0.000118477 -0.000015421 45 34 0.000482653 -0.000132633 0.000392414 46 48 -0.000085937 0.000176810 -0.000399572 ------------------------------------------------------------------- Cartesian Forces: Max 0.010450243 RMS 0.001904112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005938936 RMS 0.000984963 Search for a local minimum. Step number 16 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 DE= 3.25D-03 DEPred=-3.05D-03 R=-1.06D+00 Trust test=-1.06D+00 RLast= 2.19D+00 DXMaxT set to 1.18D+00 ITU= -1 1 1 0 -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00221 0.00261 0.00320 0.00419 0.00630 Eigenvalues --- 0.00681 0.00778 0.00794 0.01010 0.01062 Eigenvalues --- 0.01064 0.01096 0.01314 0.01486 0.01543 Eigenvalues --- 0.01604 0.01635 0.01810 0.02112 0.02177 Eigenvalues --- 0.02242 0.03026 0.03256 0.03406 0.03847 Eigenvalues --- 0.04140 0.04258 0.04290 0.04494 0.04536 Eigenvalues --- 0.04683 0.04873 0.04964 0.05051 0.05165 Eigenvalues --- 0.05397 0.05628 0.05779 0.05856 0.06190 Eigenvalues --- 0.06619 0.06719 0.06858 0.07132 0.07273 Eigenvalues --- 0.07414 0.07550 0.07654 0.07864 0.08080 Eigenvalues --- 0.08150 0.08412 0.08451 0.08506 0.08579 Eigenvalues --- 0.08646 0.08735 0.08788 0.08903 0.08928 Eigenvalues --- 0.08937 0.08991 0.09092 0.09248 0.09309 Eigenvalues --- 0.09319 0.09341 0.09392 0.09464 0.09676 Eigenvalues --- 0.09705 0.09711 0.09775 0.09811 0.09981 Eigenvalues --- 0.10001 0.10087 0.10183 0.10188 0.10279 Eigenvalues --- 0.10517 0.10616 0.10664 0.10957 0.11040 Eigenvalues --- 0.11399 0.11632 0.11692 0.11811 0.12128 Eigenvalues --- 0.12163 0.12391 0.12650 0.12930 0.13297 Eigenvalues --- 0.13325 0.13356 0.13589 0.14097 0.14815 Eigenvalues --- 0.14893 0.14998 0.15183 0.15236 0.15519 Eigenvalues --- 0.16036 0.16142 0.16646 0.16717 0.17967 Eigenvalues --- 0.18020 0.18901 0.20458 0.22264 0.24897 Eigenvalues --- 0.25041 0.25358 0.26618 0.27176 0.27313 Eigenvalues --- 0.28772 0.29018 0.35373 0.37201 0.37255 Eigenvalues --- 0.37373 0.41052 0.41604 0.54238 0.55319 Eigenvalues --- 0.56056 0.71125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-1.88596136D-03. DidBck=F Rises=T RFO-DIIS coefs: 0.24101 1.00485 -0.24585 Iteration 1 RMS(Cart)= 0.13291573 RMS(Int)= 0.03626272 Iteration 2 RMS(Cart)= 0.04395122 RMS(Int)= 0.00990755 Iteration 3 RMS(Cart)= 0.01595953 RMS(Int)= 0.00136282 Iteration 4 RMS(Cart)= 0.00066294 RMS(Int)= 0.00127590 Iteration 5 RMS(Cart)= 0.00000088 RMS(Int)= 0.00127590 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.15985 0.00060 0.02244 -0.00226 0.01904 5.17889 R2 5.14937 0.00024 0.02291 -0.00055 0.02149 5.17086 R3 5.22417 0.00490 -0.00652 0.03911 0.03234 5.25651 R4 5.42859 -0.00005 0.01388 -0.05692 -0.04304 5.38555 R5 2.87292 -0.00121 0.00622 -0.00430 0.00192 2.87483 R6 2.33266 0.00414 -0.00539 0.00198 -0.00341 2.32924 R7 2.62201 0.00017 -0.00066 -0.00253 -0.00319 2.61882 R8 5.19509 -0.00198 -0.04722 -0.00281 -0.04828 5.14680 R9 5.20283 -0.00209 -0.04627 -0.00761 -0.05222 5.15061 R10 5.19569 -0.00226 -0.04514 -0.00909 -0.05275 5.14294 R11 2.89919 0.00386 0.00939 -0.00771 0.00168 2.90087 R12 3.63998 0.00031 -0.02226 0.02468 0.00243 3.64240 R13 2.06122 0.00013 0.00366 -0.00179 0.00187 2.06310 R14 5.12185 -0.00114 -0.01565 0.01206 -0.00335 5.11849 R15 5.12730 -0.00088 -0.01545 0.01166 -0.00348 5.12382 R16 2.87127 0.00083 0.00254 -0.00309 -0.00056 2.87072 R17 2.06822 0.00109 -0.00128 0.00123 -0.00005 2.06818 R18 2.07246 0.00022 0.00239 -0.00166 0.00074 2.07320 R19 5.12440 -0.00084 -0.01670 0.01635 -0.00009 5.12430 R20 5.12296 -0.00118 -0.01324 0.00786 -0.00529 5.11767 R21 2.33654 0.00103 0.00060 -0.01343 -0.01283 2.32371 R22 2.62989 -0.00275 -0.00226 0.00483 0.00257 2.63246 R23 5.13959 -0.00118 -0.01968 0.01594 -0.00359 5.13599 R24 5.13200 -0.00102 -0.02086 0.02058 0.00006 5.13206 R25 5.09066 0.00080 0.00759 -0.00977 -0.00241 5.08825 R26 5.10541 0.00041 0.00451 -0.00803 -0.00344 5.10197 R27 5.09595 0.00012 -0.00231 0.00216 -0.00012 5.09583 R28 5.09214 0.00050 0.00108 -0.00294 -0.00198 5.09016 R29 1.85845 0.00027 0.00139 -0.00251 -0.00112 1.85733 R30 5.12061 0.00064 0.00195 -0.00886 -0.00720 5.11341 R31 5.11315 0.00087 -0.00067 -0.00220 -0.00288 5.11027 R32 1.86002 0.00041 -0.00060 0.00089 0.00030 1.86032 R33 5.08955 -0.00004 0.00126 0.01315 0.01436 5.10391 R34 5.18197 0.00080 0.00341 0.03541 0.03844 5.22041 R35 5.08642 0.00015 0.00196 0.01212 0.01380 5.10022 R36 5.17053 0.00081 0.00367 0.03616 0.03952 5.21005 R37 5.21771 0.00093 -0.00227 0.02100 0.01832 5.23603 R38 5.20044 0.00120 -0.00308 0.02621 0.02315 5.22359 R39 5.09015 0.00024 0.00271 0.01276 0.01539 5.10554 R40 5.17496 0.00077 0.00606 0.02903 0.03464 5.20960 R41 5.09301 -0.00017 0.00049 0.01435 0.01460 5.10761 R42 5.17767 0.00091 0.00247 0.03855 0.04064 5.21830 R43 5.07264 -0.00008 0.00422 0.01275 0.01678 5.08942 R44 5.18953 0.00085 0.00105 0.03943 0.04016 5.22969 R45 5.07507 -0.00017 0.00643 0.01020 0.01619 5.09125 R46 5.19479 0.00073 0.00066 0.03318 0.03347 5.22826 R47 5.21925 0.00078 -0.00214 0.01820 0.01624 5.23550 R48 5.22708 0.00123 -0.00995 0.02928 0.01885 5.24593 R49 5.17665 0.00102 0.00069 0.02761 0.02810 5.20476 R50 5.19636 0.00046 0.00647 0.01012 0.01646 5.21282 R51 6.31370 -0.00030 0.00297 -0.04116 -0.03808 6.27562 R52 5.06893 -0.00052 -0.00017 0.00224 0.00203 5.07096 R53 6.31142 -0.00016 -0.00103 -0.03876 -0.03961 6.27181 R54 5.07223 -0.00058 -0.00097 0.00287 0.00186 5.07409 R55 5.00177 -0.00035 0.00451 -0.01110 -0.00651 4.99525 R56 5.00583 -0.00007 0.00621 -0.01597 -0.00961 4.99622 R57 4.80958 0.00027 -0.00037 0.00164 0.00134 4.81092 R58 4.80809 0.00027 -0.00002 0.00095 0.00105 4.80914 R59 5.06726 -0.00048 -0.00076 0.00695 0.00614 5.07340 R60 6.31276 -0.00014 0.00053 -0.03502 -0.03428 6.27847 R61 5.00233 -0.00010 0.00515 -0.01369 -0.00841 4.99392 R62 4.80889 0.00027 0.00234 -0.00313 -0.00068 4.80821 A1 2.11652 0.00041 -0.01050 0.00167 -0.00958 2.10694 A2 2.06398 -0.00067 0.00524 -0.01029 -0.00690 2.05708 A3 1.86478 -0.00002 -0.02311 0.04248 0.02323 1.88801 A4 2.07855 -0.00027 0.00792 -0.01567 -0.00996 2.06859 A5 1.84940 -0.00112 -0.08228 0.05769 -0.02101 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1.51625 D130 -1.54250 -0.00014 0.01105 0.00603 0.01742 -1.52509 D131 3.09303 -0.00016 0.00887 -0.00345 0.00565 3.09868 D132 1.30170 -0.00025 0.01679 0.01461 0.03174 1.33343 D133 -0.34595 -0.00028 0.01462 0.00513 0.01997 -0.32598 D134 1.51928 -0.00017 -0.00005 -0.01548 -0.01577 1.50350 D135 -3.09958 0.00013 -0.00034 -0.00355 -0.00403 -3.10361 D136 -1.28972 -0.00016 -0.01558 -0.01983 -0.03561 -1.32533 D137 0.37461 0.00015 -0.01587 -0.00790 -0.02386 0.35075 D138 -0.48761 0.00010 0.02247 0.00337 0.02381 -0.46380 D139 2.31676 -0.00009 0.02749 0.01185 0.03729 2.35405 D140 -2.47355 0.00001 0.01900 -0.00586 0.01289 -2.46066 D141 0.33082 -0.00019 0.02402 0.00262 0.02638 0.35719 D142 -0.72565 0.00053 0.01629 -0.01611 0.00008 -0.72557 D143 3.04245 -0.00001 0.01682 -0.03456 -0.01784 3.02461 D144 -2.45088 0.00012 0.02047 -0.02975 -0.00967 -2.46055 D145 1.03795 0.00027 -0.02761 0.00751 -0.01972 1.01823 D146 -1.47713 -0.00027 -0.02709 -0.01094 -0.03764 -1.51478 D147 -0.68728 -0.00014 -0.02343 -0.00614 -0.02947 -0.71674 D148 0.48572 -0.00018 -0.02135 -0.00537 -0.02473 0.46099 D149 -2.30221 0.00007 -0.03135 -0.00802 -0.03748 -2.33969 D150 2.46880 0.00001 -0.01579 0.00285 -0.01246 2.45634 D151 -0.31912 0.00026 -0.02578 0.00020 -0.02522 -0.34434 D152 0.71936 -0.00056 -0.01808 0.01625 -0.00169 0.71767 D153 2.44497 -0.00026 -0.02170 0.02864 0.00724 2.45221 D154 -3.04573 -0.00004 -0.01954 0.03624 0.01674 -3.02900 D155 -1.04529 -0.00023 0.02743 -0.00792 0.01927 -1.02602 D156 0.68032 0.00007 0.02382 0.00448 0.02820 0.70852 D157 1.47280 0.00029 0.02597 0.01208 0.03770 1.51050 D158 -0.44116 0.00025 0.00899 0.01379 0.02128 -0.41988 D159 2.27074 -0.00008 0.04511 -0.00147 0.04215 2.31289 D160 -2.41527 -0.00001 0.00143 0.00520 0.00659 -2.40868 D161 0.29663 -0.00034 0.03755 -0.01005 0.02746 0.32409 D162 -0.71845 0.00074 0.01134 -0.00909 0.00223 -0.71622 D163 -2.43932 0.00046 0.01358 -0.02115 -0.00784 -2.44715 D164 3.04932 0.00020 0.01272 -0.02878 -0.01610 3.03322 D165 1.05220 0.00031 -0.03381 0.01436 -0.01913 1.03307 D166 -0.66866 0.00003 -0.03157 0.00229 -0.02920 -0.69786 D167 -1.46321 -0.00023 -0.03243 -0.00533 -0.03746 -1.50067 D168 0.45905 -0.00048 -0.01139 -0.01553 -0.02528 0.43377 D169 -2.26619 -0.00008 -0.03905 -0.00774 -0.04516 -2.31134 D170 2.43237 -0.00013 -0.00595 -0.00641 -0.01212 2.42025 D171 -0.29286 0.00026 -0.03361 0.00138 -0.03200 -0.32487 D172 0.71754 -0.00066 -0.01364 0.01325 -0.00030 0.71724 D173 -3.04642 -0.00014 -0.01600 0.03304 0.01707 -3.02935 D174 2.44257 -0.00043 -0.01870 0.02459 0.00624 2.44881 D175 -1.06101 -0.00021 0.03312 -0.00946 0.02329 -1.03771 D176 1.45822 0.00031 0.03076 0.01032 0.04066 1.49889 D177 0.66403 0.00002 0.02806 0.00187 0.02984 0.69387 D178 -1.53548 0.00026 0.00261 0.01778 0.02061 -1.51486 D179 3.09298 -0.00022 0.00036 0.00298 0.00340 3.09638 D180 1.29785 0.00012 0.01294 0.01850 0.03177 1.32963 D181 -0.35688 -0.00036 0.01069 0.00371 0.01456 -0.34231 D182 1.54761 0.00014 -0.00878 -0.01095 -0.02012 1.52750 D183 -3.08886 0.00010 -0.00322 0.00039 -0.00319 -3.09205 D184 -1.30011 0.00032 -0.01399 -0.01691 -0.03121 -1.33132 D185 0.34661 0.00028 -0.00843 -0.00557 -0.01429 0.33232 D186 -1.47217 0.00060 -0.01349 0.02780 0.01461 -1.45756 D187 -3.13811 0.00005 -0.01310 0.01555 0.00258 -3.13553 D188 1.28273 0.00021 0.01870 0.01636 0.03566 1.31838 D189 -0.38322 -0.00033 0.01909 0.00411 0.02363 -0.35959 D190 1.46576 -0.00045 0.01651 -0.02702 -0.01081 1.45494 D191 3.13043 0.00002 0.01807 -0.01301 0.00490 3.13534 D192 -1.28307 -0.00008 -0.02229 -0.00846 -0.03142 -1.31449 D193 0.38161 0.00040 -0.02072 0.00555 -0.01570 0.36591 D194 0.99210 0.00002 0.01845 -0.00353 0.01427 1.00637 D195 -0.98607 -0.00011 -0.02094 0.00080 -0.01955 -1.00562 D196 -0.99073 0.00000 -0.01421 0.00212 -0.01140 -1.00213 D197 0.99209 0.00019 0.02293 -0.00126 0.02113 1.01322 D198 -0.73067 -0.00016 -0.00202 0.00070 -0.00095 -0.73162 D199 -0.73051 -0.00027 -0.00125 0.00592 0.00500 -0.72552 D200 0.71916 0.00030 0.00579 0.00274 0.00823 0.72739 D201 0.71931 0.00019 0.00656 0.00796 0.01418 0.73349 D202 0.71820 0.00025 -0.00009 0.00088 0.00036 0.71855 D203 0.73125 0.00024 -0.00898 -0.00269 -0.01212 0.71913 D204 -0.73293 -0.00021 -0.00400 -0.00587 -0.00942 -0.74236 D205 -0.71988 -0.00022 -0.01289 -0.00944 -0.02190 -0.74178 D206 0.98761 0.00002 0.02166 -0.00022 0.02069 1.00830 D207 -0.98909 -0.00025 -0.01921 0.00307 -0.01547 -1.00456 D208 -0.71588 -0.00031 -0.00787 -0.00129 -0.00870 -0.72458 D209 -0.72703 -0.00029 -0.00572 -0.01059 -0.01579 -0.74282 D210 0.73152 0.00016 0.00202 -0.00053 0.00090 0.73242 D211 0.72037 0.00018 0.00417 -0.00983 -0.00619 0.71418 Item Value Threshold Converged? Maximum Force 0.005939 0.000450 NO RMS Force 0.000985 0.000300 NO Maximum Displacement 1.311091 0.001800 NO RMS Displacement 0.157990 0.001200 NO Predicted change in Energy=-8.552918D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.935170 0.825618 -4.004001 2 6 0 -5.146727 -1.243005 -8.826502 3 34 0 -4.540029 -0.457608 1.802326 4 6 0 -4.459730 -0.609083 -7.626285 5 48 0 -2.085072 -0.239031 0.643339 6 6 0 -3.283477 0.322212 -7.951212 7 48 0 -5.826268 1.906581 1.372178 8 6 0 -2.155528 -0.337007 -8.726377 9 48 0 -5.909833 -2.377872 0.444785 10 8 0 -1.200895 0.252442 -9.229640 11 1 0 -3.620744 1.191895 -8.523650 12 34 0 -2.196529 0.729190 -3.969715 13 8 0 -5.850276 -2.254493 -8.792299 14 34 0 -6.264935 3.074104 -3.189514 15 8 0 -4.974646 -0.496663 -9.981428 16 34 0 -6.320123 -1.585805 -4.070205 17 8 0 -2.263186 -1.725704 -8.748376 18 34 0 -0.659933 2.047075 0.361986 19 1 0 -5.488166 -0.884609 -10.724264 20 34 0 -0.736338 -2.274097 -0.536134 21 1 0 -1.518036 -2.126989 -9.251204 22 48 0 -1.506384 -1.709467 -3.060496 23 16 0 -5.806262 0.397517 -6.683536 24 48 0 -1.419049 2.588253 -2.172890 25 34 0 -8.494231 2.165220 0.962049 26 1 0 -4.157893 -1.417517 -6.957529 27 34 0 -4.626533 4.323928 1.145967 28 34 0 -4.781031 -4.555178 -0.726478 29 1 0 -2.849993 0.690064 -7.012927 30 34 0 -8.587078 -2.372449 -0.010998 31 48 0 -4.558410 4.373929 -1.555543 32 48 0 -8.373161 2.238609 -1.735973 33 48 0 -8.507727 -1.337356 -2.497132 34 48 0 -4.670563 -3.554737 -3.224531 35 48 0 -1.894584 4.222128 1.535152 36 48 0 -2.046295 -4.690819 -0.324597 37 34 0 -2.247441 5.127461 -2.884946 38 34 0 -2.372663 -3.735945 -4.739843 39 48 0 -1.119887 6.392382 -0.856147 40 34 0 -0.539261 6.536648 1.618386 41 48 0 -1.315117 -5.745242 -3.385424 42 34 0 -0.776740 -6.896530 -1.180624 43 48 0 -9.862770 -0.219031 1.167939 44 34 0 -10.153643 0.739207 -3.248586 45 34 0 -12.544954 -0.154619 1.070473 46 48 0 -11.951686 0.374394 -1.346575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.251711 0.000000 3 Se 5.959551 10.675060 0.000000 4 C 3.924965 1.521296 9.430170 0.000000 5 Cd 5.554665 10.002978 2.723571 8.611772 0.000000 6 C 4.308362 2.586065 9.865017 1.535076 8.695831 7 Cd 5.555704 10.695548 2.725588 9.442899 4.373946 8 C 5.601691 3.127000 10.796017 2.567796 9.370493 9 Cd 5.568125 9.371607 2.721524 8.388897 4.386668 10 O 6.448305 4.238923 11.548085 3.732690 9.924667 11 H 4.721133 2.889477 10.497225 2.180064 9.404228 12 Se 2.740552 6.015114 6.341682 4.503727 4.714884 13 O 5.766481 1.232583 10.825509 2.449609 10.357129 14 Se 2.736304 7.187729 6.353485 6.042315 6.568020 15 O 6.122060 1.385819 11.791831 2.413395 11.013704 16 Se 2.781625 4.910878 6.239246 4.130467 6.478190 17 O 6.013138 2.924706 10.867815 2.707533 9.510322 18 Se 6.231489 10.741706 4.837682 9.236131 2.708590 19 H 6.956481 1.961258 12.569677 3.275831 11.883611 20 Se 6.266141 9.446950 4.820383 8.179619 2.711408 21 H 6.922993 3.758882 11.580147 3.687542 10.088998 22 Cd 4.367313 6.834947 5.866617 5.547930 4.026842 23 S 2.849908 2.778237 8.622322 1.927477 8.242301 24 Cd 4.338544 8.534909 5.900859 7.014857 4.045771 25 Se 6.254846 10.892084 4.818818 9.886022 6.852687 26 H 3.789346 2.121628 8.820574 1.091744 7.966091 27 Se 6.233426 11.432912 4.827150 10.065527 5.247118 28 Se 6.302291 8.758687 4.821100 7.955013 5.270077 29 H 3.663328 3.507248 9.048871 2.157601 7.750272 30 Se 6.285550 9.530203 4.830462 8.839517 6.874278 31 Cd 4.327518 9.206677 5.883823 7.854557 5.677312 32 Cd 4.354341 8.532709 5.872142 7.623653 7.165186 33 Cd 4.439851 7.167018 5.916243 6.574563 7.233213 34 Cd 4.457027 6.078890 5.905806 5.300638 5.713063 35 Cd 7.173817 12.157630 5.382350 10.670169 4.553411 36 Cd 7.232889 9.684136 5.353745 8.706313 4.555965 37 Se 5.194423 9.181000 7.643264 7.764178 6.424515 38 Se 5.283537 5.532717 7.631838 4.739690 6.425711 39 Cd 7.446760 11.749090 8.104765 10.296108 6.866999 40 Se 9.140630 13.814754 8.059752 12.324589 7.017840 41 Cd 7.527523 8.034718 8.079101 7.365706 6.866011 42 Se 9.213878 10.465112 8.032438 9.728461 7.025729 43 Cd 7.219522 11.098578 5.365719 10.328764 7.795395 44 Se 5.273574 7.753162 7.645701 7.307721 9.011429 45 Se 9.198911 12.404372 8.044018 11.883223 10.468939 46 Cd 7.516450 10.240740 8.095707 9.825039 10.083953 6 7 8 9 10 6 C 0.000000 7 Cd 9.792937 0.000000 8 C 1.519119 10.976741 0.000000 9 Cd 9.202226 4.384470 10.117814 0.000000 10 O 2.444667 11.684554 1.229653 11.076423 0.000000 11 H 1.094432 10.163785 2.127322 9.920483 2.690105 12 Se 4.147217 6.564836 4.874864 6.552119 5.374513 13 O 3.733001 10.983247 4.163204 9.238100 5.300258 14 Se 6.255859 4.729120 7.692838 6.561881 8.371941 15 O 2.766295 11.636375 3.089995 10.635763 3.920146 16 Se 5.284313 6.485383 6.370501 4.602265 7.497027 17 O 2.422895 11.327606 1.393037 9.911487 2.296331 18 Se 8.886360 5.266047 9.514147 6.866474 9.773056 19 H 3.742578 12.418896 3.924016 11.276316 4.680543 20 Se 8.259063 6.857632 8.535016 5.266690 9.065112 21 H 3.287149 12.152646 1.971262 10.647208 2.400570 22 Cd 5.586133 7.168389 5.865769 5.667815 6.480798 23 S 2.824379 8.195865 4.247421 7.650260 5.264323 24 Cd 6.480744 5.696997 7.214412 7.189003 7.436486 25 Se 10.487843 2.711665 11.845079 5.252272 12.677617 26 H 2.186016 9.122343 2.881977 7.667192 4.085962 27 Se 10.028768 2.708155 11.193452 6.859493 11.660412 28 Se 8.844681 6.873951 9.417251 2.717851 10.403573 29 H 1.097088 8.980430 2.114963 8.625098 2.797294 30 Se 9.921511 5.276868 11.021148 2.715770 12.100789 31 Cd 7.677659 4.033214 8.909974 7.170388 9.335487 32 Cd 8.258732 4.032060 9.703531 5.668826 10.561312 33 Cd 7.732654 5.717072 8.952912 4.060371 10.062003 34 Cd 6.268672 7.231278 6.851970 4.047800 7.911671 35 Cd 10.350336 4.565792 11.231775 7.801994 11.494361 36 Cd 9.210123 7.790567 9.463484 4.568216 10.220094 37 Se 7.059096 6.426911 7.999448 8.990564 8.069461 38 Se 5.254628 9.006792 5.243318 6.421550 6.118704 39 Cd 9.584781 6.872981 10.406621 10.077369 10.383680 40 Se 11.735721 7.032111 12.524919 10.473254 12.554229 41 Cd 7.844416 10.076490 7.647292 6.864480 8.374970 42 Se 10.209546 10.464669 10.092907 7.029144 10.773781 43 Cd 11.257839 4.566540 12.542448 4.561716 13.541049 44 Se 8.335932 6.437421 9.753680 6.431725 10.777831 45 Se 12.938049 7.034224 14.281166 7.025608 15.327938 46 Cd 10.897789 6.874588 12.285450 6.876622 13.331808 11 12 13 14 15 11 H 0.000000 12 Se 4.793830 0.000000 13 O 4.113463 6.746077 0.000000 14 Se 6.243994 4.760175 7.743196 0.000000 15 O 2.609482 6.735083 2.295806 7.781087 0.000000 16 Se 5.902155 4.730045 4.792293 4.742723 6.159472 17 O 3.225809 5.372760 3.626122 8.363797 3.222262 18 Se 9.404906 4.781378 11.368557 6.714462 11.492326 19 H 3.555536 7.685256 2.395870 8.546768 0.982859 20 Se 9.172421 4.789714 9.711695 8.136896 10.504100 21 H 3.995711 6.042536 4.358343 9.291313 3.890931 22 Cd 6.537160 2.692587 7.212491 6.748556 7.835754 23 S 2.965390 4.528245 3.388507 4.425233 3.516708 24 Cd 6.865088 2.699847 9.322261 4.975158 9.117689 25 Se 10.708721 8.126840 11.030488 4.799094 11.799694 26 H 3.090354 4.169213 2.632693 6.229946 3.264816 27 Se 10.213850 6.707999 11.980914 4.800294 12.131702 28 Se 9.755562 6.717348 8.455407 8.153187 10.107578 29 H 1.768665 3.112826 4.564896 5.653668 3.838551 30 Se 10.480184 8.132079 9.198655 6.720138 10.769295 31 Cd 7.717453 4.968987 9.898260 2.696597 9.741225 32 Cd 8.351864 6.739342 8.737543 2.693595 9.328406 33 Cd 8.160798 6.802230 6.894368 4.997048 8.318901 34 Cd 7.191195 5.002816 5.838013 6.817975 7.422933 35 Cd 10.646193 6.526510 12.816020 6.537614 12.821286 36 Cd 10.213211 6.533448 9.597288 9.289710 10.927972 37 Se 7.012105 4.530354 10.117830 4.522090 9.456663 38 Se 6.337074 4.534484 5.541741 7.995629 6.688608 39 Cd 9.596351 6.551733 12.654151 6.551877 12.066021 40 Se 11.871092 8.228000 14.624412 8.239446 14.272204 41 Cd 8.935387 6.560224 7.873201 10.115332 9.189505 42 Se 11.288534 8.242962 10.258015 11.557226 11.663399 43 Cd 11.613806 9.277168 10.929298 6.540379 12.176995 44 Se 8.408923 7.989730 7.629808 4.536219 8.583737 45 Se 13.172008 11.544457 12.103820 8.246865 13.400413 46 Cd 11.026482 10.107909 9.978831 6.559268 11.135462 16 17 18 19 20 16 Se 0.000000 17 O 6.193835 0.000000 18 Se 8.054805 9.990144 0.000000 19 H 6.742428 3.874541 12.442329 0.000000 20 Se 6.643949 8.370957 4.414180 11.327336 0.000000 21 H 7.084890 0.984436 10.515349 4.413089 8.751293 22 Cd 4.920049 5.738031 5.151841 8.675732 2.698922 23 S 3.320711 4.617902 8.879477 4.251179 8.404296 24 Cd 6.711415 7.909476 2.700875 10.086848 5.175665 25 Se 6.642328 12.176106 7.858134 12.446196 9.062946 26 H 3.611122 2.625266 8.821248 4.030125 7.326328 27 Se 8.062360 11.835602 4.640323 12.991292 7.842003 28 Se 4.729322 8.871094 7.858622 10.673745 4.647483 29 H 5.087336 3.031841 7.811990 4.818047 7.429847 30 Se 4.715406 10.805168 9.083553 11.251267 7.868898 31 Cd 6.704147 9.706205 4.928416 10.610473 7.735869 32 Cd 4.928464 10.110458 7.995749 9.943193 8.951268 33 Cd 2.705901 8.844386 9.012037 8.775445 8.069541 34 Cd 2.704238 6.297117 7.767146 8.002753 4.934130 35 Cd 9.205298 11.885432 2.762524 13.758120 6.916118 36 Cd 6.475824 8.933029 6.913220 11.596844 2.757042 37 Se 7.941003 9.019197 4.748845 10.397221 7.910968 38 Se 4.544663 4.485687 7.899710 7.324601 4.741912 39 Cd 10.051075 11.379707 4.536199 13.015998 8.680863 40 Se 11.478357 13.368176 4.663622 15.228518 9.072487 41 Cd 6.543693 6.768809 8.671363 9.741595 4.527944 42 Se 8.202595 9.285356 9.076417 12.223821 4.667321 43 Cd 6.469666 12.583999 9.511940 12.688761 9.508886 44 Se 4.558137 9.928886 10.240961 8.960425 10.252952 45 Se 8.198987 14.303595 12.107978 13.763973 12.104411 46 Cd 6.555536 12.371908 11.542129 11.458763 11.552287 21 22 23 24 25 21 H 0.000000 22 Cd 6.204782 0.000000 23 S 5.599547 6.004561 0.000000 24 Cd 8.505635 4.389290 6.662799 0.000000 25 Se 13.092016 8.945617 8.294873 7.750162 0.000000 26 H 3.568352 4.722563 2.467092 6.814707 9.713884 27 Se 12.624509 7.989462 8.837962 4.931058 4.433164 28 Se 9.445326 4.926360 7.814526 8.026433 7.861471 29 H 3.836636 4.815054 2.988914 5.392280 9.880979 30 Se 11.636710 7.737907 7.741344 8.981257 4.641754 31 Cd 10.522785 6.970470 6.607972 3.664061 5.167915 32 Cd 11.069322 8.030834 5.870006 6.976592 2.701733 33 Cd 9.751758 7.033822 5.275763 8.109556 4.922820 34 Cd 6.949653 3.666600 5.373531 7.029553 8.053930 35 Cd 12.521922 7.513620 9.872978 4.079859 6.936473 36 Cd 9.302505 4.082292 8.970207 7.536213 9.499295 37 Se 9.679272 6.879212 7.033268 2.764206 7.911803 38 Se 4.865337 2.770787 5.714285 6.891597 10.237623 39 Cd 11.967255 8.405266 9.584309 4.036670 8.692278 40 Se 13.934296 9.530251 11.591037 5.544152 9.100643 41 Cd 6.894948 4.053349 8.293456 8.421886 11.533239 42 Se 9.403845 5.565242 10.429825 9.558151 12.094049 43 Cd 13.484563 9.483156 8.858953 9.504652 2.756799 44 Se 10.900468 8.989242 5.551158 8.992732 4.745166 45 Se 15.232208 11.888334 10.287831 11.909178 4.669236 46 Cd 13.326708 10.788157 8.139406 10.794463 4.526676 26 27 28 29 30 26 H 0.000000 27 Se 9.942357 0.000000 28 Se 7.004228 9.075706 0.000000 29 H 2.481041 9.106515 8.411950 0.000000 30 Se 8.293605 7.865491 4.445470 9.556157 0.000000 31 Cd 7.929862 2.702831 8.970276 6.802396 8.008083 32 Cd 7.642016 5.166368 7.751001 7.794204 4.927794 33 Cd 6.230781 7.770842 5.232386 7.517498 2.694175 34 Cd 4.331953 9.009803 2.693205 5.973671 5.202277 35 Cd 10.442882 2.761407 9.512499 9.298275 9.522000 36 Cd 7.692148 9.491356 2.767434 8.621693 6.946583 37 Se 7.941819 4.749106 10.238728 6.090467 10.232264 38 Se 3.671551 10.231532 4.751682 4.998430 7.927172 39 Cd 10.365851 4.536907 11.544256 8.568293 11.545366 40 Se 12.243756 4.671734 12.104528 10.678090 12.115868 41 Cd 6.290510 11.527669 4.527560 7.545050 8.697349 42 Se 8.650110 12.088532 4.660743 9.791350 9.101467 43 Cd 10.000261 6.932326 6.943706 10.813513 2.766675 44 Se 7.372702 7.919045 7.953395 8.216811 4.755891 45 Se 11.678464 9.097499 9.103430 12.650972 4.664025 46 Cd 9.769185 8.687316 8.723731 10.726043 4.544172 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.375440 0.000000 33 Cd 7.007315 3.658551 0.000000 34 Cd 8.103199 7.034763 4.491071 0.000000 35 Cd 4.083063 7.523733 9.534193 9.531016 0.000000 36 Cd 9.486601 9.488846 7.597087 4.072725 9.106168 37 Se 2.770506 6.869502 9.007521 9.020388 4.525638 38 Se 8.982612 8.984683 6.958592 2.758506 10.145691 39 Cd 4.048055 8.404636 10.817665 10.824127 3.320914 40 Se 5.559203 9.544362 11.934567 11.931368 2.683437 41 Cd 10.782626 10.783253 8.482462 4.010388 11.130871 42 Se 11.893899 11.893897 9.612793 5.523314 11.499981 43 Cd 7.526544 4.085539 4.064423 7.574941 9.129662 44 Se 6.883621 2.776026 2.754239 6.964387 10.160066 45 Se 9.549271 5.568441 5.515965 9.592387 11.523984 46 Cd 8.408358 4.053736 4.014314 8.484076 11.146959 36 37 38 39 40 36 Cd 0.000000 37 Se 10.148619 0.000000 38 Se 4.529095 9.056284 0.000000 39 Cd 11.134546 2.643375 10.919503 0.000000 40 Se 11.493579 5.018335 12.219436 2.545831 0.000000 41 Cd 3.318899 10.924073 2.643885 12.399890 13.284761 42 Se 2.685091 12.232908 5.020389 13.297301 13.723743 43 Cd 9.128079 10.149093 10.167216 11.146556 11.522583 44 Se 10.186461 9.049699 9.099148 10.922038 12.236588 45 Se 11.521509 12.230474 12.249946 13.308165 13.755360 46 Cd 11.172179 10.914697 10.962064 12.400991 13.304428 41 42 43 44 45 41 Cd 0.000000 42 Se 2.544888 0.000000 43 Cd 11.150537 11.517842 0.000000 44 Se 10.962952 12.268139 4.528633 0.000000 45 Se 13.312374 13.748151 2.684727 5.017126 0.000000 46 Cd 12.439591 13.333165 3.322424 2.642668 2.544394 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.213009 0.002682 2.548899 2 6 0 -3.275729 -1.827619 6.402497 3 34 0 0.617968 0.082322 -3.351895 4 6 0 -2.795924 -0.793784 5.394869 5 48 0 -1.053433 2.072283 -2.536840 6 6 0 -2.909481 0.670295 5.842122 7 48 0 2.957887 0.415047 -1.994361 8 6 0 -4.319724 1.112528 6.193358 9 48 0 -0.463654 -2.274544 -2.526081 10 8 0 -4.616931 2.180547 6.725384 11 1 0 -2.271009 0.864087 6.709635 12 34 0 -1.869441 2.140683 2.106391 13 8 0 -3.597234 -2.987091 6.135065 14 34 0 2.497001 0.344288 2.711716 15 8 0 -3.226161 -1.351781 7.703118 16 34 0 -1.201013 -2.540879 2.008917 17 8 0 -5.285536 0.201407 5.771912 18 34 0 -0.301017 4.542390 -1.718976 19 1 0 -3.468369 -2.059730 8.340420 20 34 0 -3.743623 1.839409 -2.291113 21 1 0 -6.188824 0.514665 6.006548 22 48 0 -3.751003 1.329924 0.359274 23 16 0 -0.944917 -1.189990 5.031604 24 48 0 -0.335645 4.026806 0.932005 25 34 0 4.562578 -1.604160 -1.157166 26 1 0 -3.335441 -0.970948 4.462432 27 34 0 3.957308 2.787489 -1.153655 28 34 0 -3.127308 -2.767008 -2.304404 29 1 0 -2.567877 1.319907 5.026699 30 34 0 0.944515 -4.455359 -1.728265 31 48 0 3.021508 2.627927 1.376980 32 48 0 3.614296 -1.707166 1.370583 33 48 0 0.800804 -4.002722 0.923724 34 48 0 -3.318762 -2.311074 0.343014 35 48 0 2.423376 4.948967 -1.928533 36 48 0 -4.683363 -0.622208 -3.102661 37 34 0 1.768561 4.804287 2.547144 38 34 0 -5.315529 -0.715889 1.381119 39 48 0 2.741439 6.639443 0.912171 40 34 0 3.363297 7.412922 -1.432243 41 48 0 -6.941980 -0.937966 -0.691431 42 34 0 -7.341147 -0.990405 -3.204272 43 48 0 3.678932 -4.093933 -1.944654 44 34 0 3.028094 -4.157326 2.536518 45 34 0 5.257079 -6.211418 -1.461468 46 48 0 4.465384 -5.641112 0.888406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0093180 0.0091420 0.0066963 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5270.0836625611 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20026 LenP2D= 49497. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. DSYEVD returned Info= 225075 IAlg= 4 N= 506 NDim= 506 NE2= 204294 trying DSYEV. SCF Done: E(UB3LYP) = -1384.39110907 A.U. after 19 cycles Convg = 0.5251D-08 -V/T = 2.1932 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20026 LenP2D= 49497. 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 0.000370969 0.002227948 -0.002830335 2 6 -0.002318005 0.005505001 0.003478059 3 34 -0.000120091 0.000458195 -0.001892910 4 6 -0.001506692 -0.000343692 0.000579116 5 48 -0.000248556 0.000174481 -0.000088005 6 6 -0.000604247 -0.000993407 -0.000899573 7 48 0.000067570 -0.000202134 -0.000212247 8 6 -0.004414870 -0.004326267 0.006410282 9 48 -0.000026644 0.000130189 -0.000235409 10 8 0.006299735 0.004445740 -0.005478321 11 1 0.001625626 -0.000341688 -0.000591968 12 34 -0.000285323 -0.000172387 -0.000109771 13 8 -0.000546147 -0.005956417 -0.000615809 14 34 0.000408126 -0.000349265 0.000390659 15 8 0.001379239 0.001248605 -0.000211405 16 34 -0.000035007 -0.000010647 0.000046341 17 8 -0.001081639 0.002107881 -0.001602773 18 34 -0.001142767 -0.000186703 -0.000291015 19 1 0.000109073 -0.000378255 -0.001350603 20 34 -0.001194104 0.000064334 -0.000293622 21 1 0.000021004 -0.000562470 0.000774164 22 48 0.000608796 -0.000208698 0.001419013 23 16 0.000541360 -0.002015261 0.001548374 24 48 0.000303336 0.000020570 0.001103715 25 34 0.000799407 -0.000663174 -0.000626712 26 1 -0.000276399 -0.000267720 -0.000154773 27 34 0.000230106 -0.000906371 -0.000621981 28 34 -0.000137023 0.001313690 -0.000058298 29 1 0.000755846 0.001021817 0.000164888 30 34 0.001270880 0.000494509 -0.000129990 31 48 0.000005821 -0.000110685 0.000909852 32 48 -0.000040274 0.000011781 0.000808423 33 48 -0.001437653 0.000054122 0.000760258 34 48 0.000767656 -0.001203983 0.000601810 35 48 0.000016576 0.000027722 -0.000126582 36 48 0.000086914 0.000028385 -0.000112836 37 34 -0.000264096 -0.000539903 0.000061634 38 34 -0.000796676 0.000776297 -0.000177973 39 48 -0.000003643 0.000057735 -0.000444196 40 34 -0.000468484 -0.000698285 0.000196204 41 48 0.000265875 -0.000270423 -0.000264640 42 34 -0.000454415 0.000679276 0.000361243 43 48 -0.000254330 0.000081973 -0.000073519 44 34 0.000983843 -0.000189437 -0.000102980 45 34 0.000914486 -0.000115138 0.000437742 46 48 -0.000175161 0.000082159 -0.000453528 ------------------------------------------------------------------- Cartesian Forces: Max 0.006410282 RMS 0.001539757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009263056 RMS 0.000758860 Search for a local minimum. Step number 17 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -5.83D-03 DEPred=-8.55D-03 R= 6.82D-01 SS= 1.41D+00 RLast= 1.61D+00 DXNew= 1.9805D+00 4.8362D+00 Trust test= 6.82D-01 RLast= 1.61D+00 DXMaxT set to 1.98D+00 ITU= 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00231 0.00241 0.00343 0.00449 0.00659 Eigenvalues --- 0.00734 0.00788 0.00799 0.01031 0.01085 Eigenvalues --- 0.01091 0.01123 0.01308 0.01439 0.01531 Eigenvalues --- 0.01589 0.01613 0.01779 0.02014 0.02134 Eigenvalues --- 0.02174 0.02860 0.03206 0.03308 0.03921 Eigenvalues --- 0.04176 0.04208 0.04272 0.04424 0.04464 Eigenvalues --- 0.04668 0.04800 0.04878 0.05002 0.05088 Eigenvalues --- 0.05415 0.05541 0.05596 0.05797 0.06184 Eigenvalues --- 0.06609 0.06947 0.06986 0.07302 0.07322 Eigenvalues --- 0.07392 0.07532 0.07652 0.07879 0.08075 Eigenvalues --- 0.08150 0.08417 0.08488 0.08521 0.08574 Eigenvalues --- 0.08629 0.08740 0.08779 0.08914 0.08926 Eigenvalues --- 0.08938 0.09005 0.09117 0.09261 0.09305 Eigenvalues --- 0.09326 0.09351 0.09439 0.09533 0.09675 Eigenvalues --- 0.09684 0.09702 0.09718 0.09761 0.09972 Eigenvalues --- 0.10135 0.10157 0.10192 0.10230 0.10286 Eigenvalues --- 0.10590 0.10685 0.10708 0.11014 0.11077 Eigenvalues --- 0.11439 0.11656 0.11745 0.12108 0.12201 Eigenvalues --- 0.12248 0.12405 0.12708 0.12927 0.13281 Eigenvalues --- 0.13382 0.13404 0.13640 0.14050 0.14837 Eigenvalues --- 0.14925 0.15033 0.15188 0.15258 0.15829 Eigenvalues --- 0.15999 0.16146 0.16664 0.16675 0.18076 Eigenvalues --- 0.18122 0.18870 0.20475 0.22216 0.24878 Eigenvalues --- 0.25041 0.25368 0.26617 0.27110 0.27279 Eigenvalues --- 0.28765 0.28954 0.35401 0.37200 0.37258 Eigenvalues --- 0.37377 0.41046 0.41531 0.54218 0.55315 Eigenvalues --- 0.56086 0.71375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-5.55024930D-04. EnCoef did 100 forward-backward iterations Matrix for removal 2 Erem= -1384.38852805211 Crem= 0.146D-01 DidBck=T Rises=F En-DIIS coefs: 0.02052 0.47847 0.01463 0.48638 RFO step: Lambda=-2.30884293D-03 EMin= 2.30994640D-03 Iteration 1 RMS(Cart)= 0.20741857 RMS(Int)= 0.01578353 Iteration 2 RMS(Cart)= 0.05567904 RMS(Int)= 0.00376383 Iteration 3 RMS(Cart)= 0.00172135 RMS(Int)= 0.00366382 Iteration 4 RMS(Cart)= 0.00000208 RMS(Int)= 0.00366382 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00366382 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.17889 -0.00027 0.00041 0.00694 0.01066 5.18956 R2 5.17086 -0.00058 -0.00054 0.00011 0.00308 5.17395 R3 5.25651 0.00036 -0.03992 0.01276 -0.02309 5.23342 R4 5.38555 -0.00179 0.05813 0.00059 0.05873 5.44427 R5 2.87483 -0.00058 0.00373 -0.00093 0.00280 2.87763 R6 2.32924 0.00518 0.00674 0.00810 0.01484 2.34408 R7 2.61882 0.00196 0.00284 0.00302 0.00586 2.62468 R8 5.14680 -0.00132 -0.00349 -0.02737 -0.04030 5.10651 R9 5.15061 -0.00132 0.00192 -0.02568 -0.03330 5.11732 R10 5.14294 -0.00118 0.00340 -0.02394 -0.02999 5.11294 R11 2.90087 0.00307 0.01139 0.01572 0.02711 2.92799 R12 3.64240 -0.00125 -0.02835 -0.01377 -0.04212 3.60028 R13 2.06310 0.00003 0.00196 0.00019 0.00215 2.06525 R14 5.11849 -0.00097 -0.01467 -0.01930 -0.03653 5.08197 R15 5.12382 -0.00092 -0.01414 -0.01897 -0.03554 5.08828 R16 2.87072 -0.00016 0.00353 0.00070 0.00423 2.87495 R17 2.06818 -0.00046 -0.00149 -0.00118 -0.00268 2.06550 R18 2.07320 0.00078 0.00169 0.00262 0.00431 2.07751 R19 5.12430 -0.00115 -0.02001 -0.02234 -0.04475 5.07956 R20 5.11767 -0.00099 -0.01100 -0.01864 -0.03213 5.08554 R21 2.32371 0.00926 0.01627 0.01726 0.03353 2.35724 R22 2.63246 -0.00144 -0.00722 -0.00791 -0.01513 2.61733 R23 5.13599 -0.00115 -0.01875 -0.01975 -0.04088 5.09511 R24 5.13206 -0.00126 -0.02334 -0.02208 -0.04781 5.08425 R25 5.08825 0.00005 0.00905 0.00744 0.01797 5.10622 R26 5.10197 0.00000 0.00649 0.00449 0.01293 5.11490 R27 5.09583 -0.00030 -0.00360 -0.00292 -0.00471 5.09112 R28 5.09016 -0.00026 0.00299 0.00110 0.00563 5.09579 R29 1.85733 0.00111 0.00284 0.00269 0.00553 1.86287 R30 5.11341 0.00036 0.00790 0.00598 0.01561 5.12902 R31 5.11027 0.00023 0.00012 0.00182 0.00373 5.11400 R32 1.86032 -0.00015 -0.00118 -0.00046 -0.00165 1.85867 R33 5.10391 -0.00075 -0.01702 -0.01373 -0.03005 5.07386 R34 5.22041 -0.00075 -0.03637 -0.01611 -0.04966 5.17075 R35 5.10022 -0.00112 -0.01519 -0.01466 -0.02962 5.07061 R36 5.21005 -0.00076 -0.03721 -0.01617 -0.05069 5.15937 R37 5.23603 0.00015 -0.02038 -0.00964 -0.02985 5.20617 R38 5.22359 -0.00033 -0.02586 -0.01366 -0.03905 5.18454 R39 5.10554 -0.00099 -0.01553 -0.01486 -0.03005 5.07548 R40 5.20960 -0.00065 -0.03013 -0.01369 -0.04111 5.16848 R41 5.10761 -0.00080 -0.01711 -0.01524 -0.03192 5.07569 R42 5.21830 -0.00080 -0.03969 -0.01781 -0.05469 5.16361 R43 5.08942 -0.00090 -0.01598 -0.01543 -0.03101 5.05841 R44 5.22969 -0.00063 -0.04001 -0.01647 -0.05373 5.17597 R45 5.09125 -0.00076 -0.01291 -0.01253 -0.02498 5.06628 R46 5.22826 -0.00056 -0.03398 -0.01395 -0.04512 5.18314 R47 5.23550 -0.00026 -0.01809 -0.01048 -0.02797 5.20752 R48 5.24593 -0.00011 -0.02767 -0.01313 -0.04072 5.20521 R49 5.20476 -0.00069 -0.02659 -0.01630 -0.04257 5.16218 R50 5.21282 -0.00053 -0.01048 -0.01058 -0.02063 5.19219 R51 6.27562 0.00014 0.04986 0.01031 0.05986 6.33548 R52 5.07096 -0.00083 -0.00495 -0.01128 -0.01617 5.05479 R53 6.27181 0.00024 0.04866 0.01191 0.06029 6.33210 R54 5.07409 -0.00085 -0.00566 -0.01147 -0.01707 5.05702 R55 4.99525 -0.00011 0.00809 0.00011 0.00840 5.00366 R56 4.99622 0.00032 0.01297 0.00539 0.01857 5.01479 R57 4.81092 0.00021 0.00074 0.00374 0.00464 4.81556 R58 4.80914 0.00012 0.00100 0.00218 0.00336 4.81250 R59 5.07340 -0.00095 -0.00984 -0.01392 -0.02371 5.04969 R60 6.27847 0.00016 0.04358 0.00932 0.05267 6.33114 R61 4.99392 0.00015 0.01204 0.00457 0.01682 5.01073 R62 4.80821 0.00039 0.00468 0.00635 0.01119 4.81940 A1 2.10694 0.00014 -0.00144 0.00190 0.00105 2.10798 A2 2.05708 -0.00010 0.01226 -0.00161 0.01091 2.06799 A3 1.88801 0.00081 -0.04849 0.00481 -0.04172 1.84629 A4 2.06859 -0.00016 0.01824 0.00011 0.01801 2.08659 A5 1.82840 0.00066 -0.06214 -0.00576 -0.06596 1.76244 A6 1.26108 -0.00142 0.01657 -0.00082 0.01398 1.27506 A7 2.18686 0.00130 -0.00228 0.00291 -0.00016 2.18669 A8 1.95736 -0.00187 0.00572 0.00007 0.00499 1.96235 A9 2.13643 0.00073 -0.00258 0.00090 -0.00247 2.13396 A10 1.86356 0.00012 -0.02402 0.01267 0.00530 1.86886 A11 1.87344 0.00024 -0.02620 0.01275 0.00333 1.87677 A12 1.87107 0.00019 -0.02556 0.01292 0.00400 1.87507 A13 2.01732 -0.00114 0.00679 -0.00348 0.00329 2.02062 A14 1.86295 0.00030 0.01675 0.00850 0.02530 1.88825 A15 1.87503 0.00004 -0.01035 -0.01011 -0.02048 1.85454 A16 1.89864 0.00076 -0.00037 0.00299 0.00269 1.90133 A17 1.94664 0.00031 -0.01637 -0.00273 -0.01919 1.92745 A18 1.85485 -0.00021 0.00398 0.00617 0.01030 1.86515 A19 2.19716 0.00001 -0.00502 -0.00488 -0.01142 2.18574 A20 2.18126 -0.00014 -0.00378 -0.00472 -0.00921 2.17204 A21 1.90347 0.00014 0.00322 0.00993 0.02178 1.92526 A22 1.99729 0.00027 0.00985 0.00818 0.01804 2.01533 A23 1.93550 0.00100 0.01206 0.00605 0.01821 1.95371 A24 1.90197 0.00063 0.00288 0.00913 0.01197 1.91394 A25 1.88258 -0.00137 -0.01622 -0.01799 -0.03427 1.84831 A26 1.86349 -0.00030 -0.00810 -0.00116 -0.00946 1.85403 A27 1.87827 -0.00032 -0.00212 -0.00538 -0.00781 1.87047 A28 2.17841 -0.00003 -0.00459 -0.00450 -0.01008 2.16833 A29 2.18754 0.00006 -0.00530 -0.00473 -0.01158 2.17596 A30 1.91569 -0.00002 0.00494 0.00958 0.02314 1.93883 A31 2.18616 0.00120 0.00434 0.00294 0.00698 2.19315 A32 1.96413 -0.00188 -0.00541 -0.00311 -0.00881 1.95532 A33 2.13105 0.00075 0.00139 0.00241 0.00350 2.13455 A34 2.17873 0.00004 -0.00609 -0.00508 -0.01173 2.16700 A35 2.18767 -0.00001 -0.00365 -0.00512 -0.00975 2.17793 A36 1.91634 -0.00002 0.00224 0.01050 0.02115 1.93749 A37 1.86735 0.00006 -0.02113 -0.00367 -0.02449 1.84286 A38 1.84613 -0.00008 -0.01486 -0.00422 -0.01922 1.82691 A39 1.90191 -0.00031 0.00107 -0.00277 -0.00021 1.90170 A40 1.84306 -0.00004 -0.01582 -0.00278 -0.01871 1.82434 A41 1.86096 0.00012 -0.02422 -0.00358 -0.02712 1.83384 A42 1.89425 -0.00016 0.00075 -0.00039 0.00187 1.89612 A43 1.93095 0.00108 0.00597 0.00663 0.01260 1.94355 A44 1.88503 0.00013 -0.02890 0.00119 -0.02707 1.85797 A45 1.89657 0.00009 -0.02579 0.00155 -0.02416 1.87240 A46 1.95865 0.00000 -0.01157 0.00038 -0.00932 1.94933 A47 1.93470 0.00120 0.00570 0.01046 0.01616 1.95086 A48 1.68980 0.00001 -0.02119 -0.00938 -0.03484 1.65496 A49 1.96629 -0.00004 -0.00419 0.00177 0.00090 1.96720 A50 1.68625 0.00002 0.00078 0.00129 0.00160 1.68784 A51 1.67893 -0.00019 -0.01738 -0.00987 -0.03132 1.64761 A52 1.96946 0.00003 -0.00725 0.00204 -0.00186 1.96761 A53 1.69067 0.00013 0.00229 0.00229 0.00410 1.69477 A54 2.18761 0.00030 -0.00645 0.00169 -0.00372 2.18389 A55 1.95800 -0.00045 -0.01410 -0.00606 -0.02124 1.93676 A56 2.09796 0.00015 0.01838 0.00467 0.02300 2.12097 A57 1.90158 -0.00011 -0.01809 -0.00210 -0.02019 1.88140 A58 2.17437 -0.00003 -0.00178 0.00171 0.00103 2.17540 A59 1.95497 -0.00020 -0.01973 -0.00748 -0.02826 1.92671 A60 2.10605 0.00020 0.02059 0.00542 0.02596 2.13201 A61 1.68056 -0.00011 -0.02075 -0.01055 -0.03530 1.64526 A62 1.97647 -0.00006 -0.00585 0.00143 -0.00109 1.97538 A63 1.69141 0.00015 0.00086 0.00173 0.00212 1.69353 A64 1.68219 0.00000 -0.02216 -0.01029 -0.03659 1.64561 A65 1.97534 -0.00008 -0.00518 0.00147 -0.00028 1.97507 A66 1.68768 0.00007 0.00312 0.00129 0.00391 1.69158 A67 1.69025 0.00003 -0.02278 -0.01060 -0.03739 1.65286 A68 1.96829 -0.00012 -0.00525 0.00227 0.00050 1.96878 A69 1.68340 -0.00008 0.00516 0.00016 0.00470 1.68810 A70 1.69774 0.00007 -0.02163 -0.01020 -0.03590 1.66183 A71 1.96556 -0.00009 -0.00631 0.00190 -0.00098 1.96458 A72 1.67877 -0.00012 0.00332 0.00010 0.00279 1.68156 A73 2.19048 -0.00010 -0.00065 0.00115 0.00150 2.19198 A74 1.94789 -0.00008 -0.01700 -0.00597 -0.02396 1.92394 A75 2.10095 0.00016 0.01723 0.00512 0.02227 2.12321 A76 2.19246 0.00009 -0.00252 0.00043 -0.00122 2.19124 A77 1.95573 -0.00020 -0.01863 -0.00432 -0.02387 1.93185 A78 2.09523 0.00010 0.01948 0.00482 0.02426 2.11949 A79 2.12350 -0.00030 0.00649 -0.00226 0.00520 2.12871 A80 1.97550 -0.00022 -0.01913 -0.00790 -0.02803 1.94746 A81 2.12214 0.00044 0.01538 0.00746 0.02311 2.14525 A82 2.13590 -0.00024 0.00968 -0.00129 0.00928 2.14518 A83 1.96512 -0.00025 -0.01732 -0.00737 -0.02544 1.93968 A84 2.11681 0.00042 0.01240 0.00743 0.02013 2.13694 A85 1.99471 0.00000 0.00899 0.00428 0.01749 2.01220 A86 1.67547 -0.00001 -0.01031 -0.00373 -0.01484 1.66063 A87 2.05617 0.00007 -0.00930 -0.00252 -0.01383 2.04234 A88 1.67620 -0.00005 -0.00851 -0.00270 -0.01198 1.66422 A89 2.06264 -0.00007 -0.01186 -0.00434 -0.01823 2.04442 A90 1.99919 0.00008 0.00797 0.00401 0.01604 2.01523 A91 1.67403 -0.00005 -0.00925 -0.00395 -0.01410 1.65993 A92 2.06117 -0.00001 -0.00819 -0.00248 -0.01257 2.04860 A93 1.67031 -0.00001 -0.00964 -0.00161 -0.01182 1.65849 A94 2.05014 -0.00006 -0.01223 -0.00403 -0.01821 2.03193 A95 1.44701 -0.00004 0.00104 0.00279 0.00626 1.45327 A96 1.68508 -0.00015 -0.01864 -0.00526 -0.02416 1.66092 A97 1.68875 -0.00016 -0.01575 -0.00443 -0.02040 1.66834 A98 1.44996 0.00004 -0.00312 0.00268 0.00177 1.45174 A99 1.69137 -0.00020 -0.01747 -0.00539 -0.02312 1.66825 A100 1.67269 -0.00030 -0.01279 -0.00557 -0.01864 1.65406 A101 1.71169 -0.00003 0.00366 -0.00062 0.00258 1.71427 A102 2.62683 -0.00023 -0.00438 -0.00458 -0.00938 2.61745 A103 1.71417 -0.00009 0.00336 -0.00114 0.00175 1.71592 A104 2.63059 -0.00031 -0.00471 -0.00533 -0.01047 2.62011 A105 1.99592 0.00003 0.00873 0.00430 0.01706 2.01298 A106 2.06291 0.00000 -0.01256 -0.00368 -0.01819 2.04472 A107 1.67209 -0.00009 -0.00804 -0.00370 -0.01255 1.65954 A108 2.05314 -0.00002 -0.00783 -0.00286 -0.01256 2.04058 A109 1.67742 -0.00001 -0.01159 -0.00293 -0.01519 1.66223 A110 1.44575 0.00001 0.00312 0.00432 0.00962 1.45538 A111 1.68986 -0.00012 -0.01583 -0.00422 -0.02022 1.66964 A112 1.67714 -0.00028 -0.01557 -0.00641 -0.02234 1.65481 A113 1.71286 -0.00005 0.00310 -0.00089 0.00176 1.71462 A114 2.62814 -0.00029 -0.00518 -0.00539 -0.01097 2.61717 D1 2.42325 -0.00048 0.05140 -0.00147 0.05217 2.47542 D2 0.39734 -0.00012 0.06632 0.00541 0.07193 0.46926 D3 -0.37713 -0.00004 -0.06864 -0.00279 -0.07127 -0.44840 D4 -2.40304 0.00033 -0.05371 0.00410 -0.05151 -2.45455 D5 -1.75747 0.00124 -0.06664 -0.00375 -0.06935 -1.82682 D6 2.49980 0.00160 -0.05171 0.00313 -0.04960 2.45021 D7 -0.40698 0.00018 -0.06571 -0.00487 -0.07081 -0.47779 D8 -2.41979 0.00033 -0.04923 -0.00153 -0.05312 -2.47292 D9 2.39120 -0.00026 0.05436 -0.00387 0.05253 2.44373 D10 0.37839 -0.00010 0.07084 -0.00053 0.07022 0.44860 D11 -2.53845 -0.00158 0.04167 -0.00767 0.03640 -2.50204 D12 1.73193 -0.00143 0.05816 -0.00433 0.05409 1.78601 D13 2.47231 -0.00011 0.03696 0.00356 0.04225 2.51456 D14 0.34345 -0.00024 0.08068 0.00146 0.08198 0.42543 D15 -0.33572 0.00027 -0.07807 0.00191 -0.07627 -0.41199 D16 -2.46457 0.00013 -0.03435 -0.00019 -0.03654 -2.50112 D17 -2.03741 0.00018 -0.01194 0.00907 -0.00155 -2.03896 D18 2.11691 0.00005 0.03178 0.00697 0.03818 2.15510 D19 0.44348 -0.00139 0.00074 -0.18386 -0.18114 0.26234 D20 2.71200 -0.00029 -0.05364 -0.18230 -0.23970 2.47231 D21 -1.55130 -0.00081 -0.02468 -0.18098 -0.20388 -1.75519 D22 2.79185 -0.00199 -0.07174 -0.08440 -0.15608 2.63577 D23 -1.37743 -0.00152 -0.05465 -0.07651 -0.13113 -1.50856 D24 0.60616 -0.00161 -0.04696 -0.07011 -0.11717 0.48899 D25 -0.42499 0.00042 -0.03387 -0.02686 -0.06065 -0.48564 D26 1.68892 0.00088 -0.01677 -0.01896 -0.03570 1.65322 D27 -2.61068 0.00080 -0.00909 -0.01257 -0.02175 -2.63242 D28 -3.05899 -0.00173 -0.05367 -0.05916 -0.11280 3.11139 D29 0.00986 0.00063 -0.01713 -0.00343 -0.02058 -0.01072 D30 0.52973 -0.00013 0.03796 -0.00902 0.03762 0.56735 D31 -2.55114 -0.00033 -0.04494 -0.01730 -0.04296 -2.59410 D32 2.53149 0.00025 0.04854 0.01802 0.04643 2.57792 D33 -0.54938 0.00006 -0.03436 0.00973 -0.03415 -0.58353 D34 2.54450 0.00039 0.04640 0.01719 0.04409 2.58860 D35 -0.53122 0.00014 -0.03543 0.00932 -0.03536 -0.56657 D36 0.54114 -0.00003 0.03600 -0.00969 0.03575 0.57689 D37 -2.53458 -0.00028 -0.04583 -0.01756 -0.04370 -2.57828 D38 0.56036 -0.00009 0.03344 -0.00785 0.03481 0.59517 D39 -2.54610 -0.00033 -0.04605 -0.01999 -0.04627 -2.59237 D40 2.55710 0.00025 0.04489 0.01914 0.04452 2.60161 D41 -0.54936 0.00001 -0.03460 0.00701 -0.03656 -0.58592 D42 -1.02431 0.00052 -0.10857 -0.03448 -0.14301 -1.16732 D43 1.10996 -0.00031 -0.11328 -0.04753 -0.16080 0.94917 D44 -3.10877 0.00028 -0.10679 -0.04486 -0.15167 3.02275 D45 -3.11886 0.00033 -0.13500 -0.04539 -0.18038 2.98394 D46 -0.98459 -0.00050 -0.13971 -0.05844 -0.19817 -1.18276 D47 1.07987 0.00008 -0.13322 -0.05578 -0.18904 0.89082 D48 1.12403 -0.00006 -0.13029 -0.05318 -0.18345 0.94058 D49 -3.02488 -0.00089 -0.13500 -0.06624 -0.20123 3.05707 D50 -0.96043 -0.00030 -0.12851 -0.06357 -0.19210 -1.15253 D51 2.78540 -0.00026 -0.10582 -0.07243 -0.17822 2.60718 D52 -1.30997 -0.00100 -0.08648 -0.06949 -0.15598 -1.46595 D53 0.78811 -0.00035 -0.10381 -0.06765 -0.17148 0.61663 D54 -1.68607 0.00006 -0.03241 0.00550 -0.02305 -1.70912 D55 0.06128 0.00008 -0.04214 0.00309 -0.03652 0.02476 D56 1.40289 0.00022 0.03486 0.01232 0.04705 1.44994 D57 -3.13295 0.00024 0.02513 0.00991 0.03357 -3.09938 D58 1.68863 0.00009 0.03012 -0.00625 0.02048 1.70911 D59 -0.05934 0.00003 0.03686 -0.00474 0.03016 -0.02919 D60 -1.40092 -0.00007 -0.03568 -0.01299 -0.04885 -1.44978 D61 3.13429 -0.00014 -0.02894 -0.01147 -0.03918 3.09511 D62 2.97824 -0.00087 0.01047 -0.02797 -0.01755 2.96070 D63 -0.22757 0.00058 0.01628 0.01126 0.02752 -0.20005 D64 0.81541 -0.00130 0.00046 -0.02776 -0.02715 0.78826 D65 -2.39041 0.00014 0.00627 0.01146 0.01792 -2.37249 D66 -1.19903 -0.00012 0.01450 -0.01220 0.00214 -1.19689 D67 1.87834 0.00132 0.02031 0.02703 0.04721 1.92555 D68 -1.69053 -0.00005 -0.03122 0.00796 -0.01959 -1.71012 D69 0.06031 0.00005 -0.04087 0.00533 -0.03338 0.02692 D70 1.39397 0.00017 0.03488 0.01438 0.04946 1.44344 D71 -3.13837 0.00028 0.02524 0.01176 0.03567 -3.10270 D72 1.69147 -0.00006 0.03079 -0.00694 0.02001 1.71148 D73 -0.05578 -0.00012 0.03855 -0.00396 0.03223 -0.02355 D74 -1.39266 -0.00028 -0.03601 -0.01342 -0.04948 -1.44214 D75 -3.13991 -0.00034 -0.02825 -0.01044 -0.03725 3.10602 D76 -3.13522 -0.00011 0.03281 0.03014 0.06299 -3.07223 D77 -0.05553 0.00131 0.03854 0.06798 0.10648 0.05095 D78 -1.70848 0.00018 -0.02936 0.00554 -0.02000 -1.72849 D79 0.03633 0.00009 -0.03515 0.00142 -0.03133 0.00499 D80 1.40265 0.00039 0.03457 0.01584 0.05087 1.45352 D81 -3.13572 0.00030 0.02878 0.01171 0.03954 -3.09618 D82 1.69614 -0.00014 0.02911 -0.00430 0.02080 1.71694 D83 -0.04636 -0.00002 0.03647 -0.00025 0.03371 -0.01264 D84 -1.41480 -0.00036 -0.03558 -0.01466 -0.05057 -1.46537 D85 3.12588 -0.00024 -0.02821 -0.01062 -0.03766 3.08823 D86 -1.74491 0.00019 0.02931 0.00218 0.03049 -1.71442 D87 1.09627 0.00019 0.02462 0.00392 0.02709 1.12336 D88 0.24358 -0.00001 0.00215 -0.00595 -0.00396 0.23962 D89 3.08476 -0.00002 -0.00254 -0.00421 -0.00736 3.07739 D90 1.75529 -0.00004 -0.03229 -0.00277 -0.03386 1.72143 D91 -1.05904 0.00001 -0.03321 -0.00247 -0.03402 -1.09306 D92 -0.24700 0.00007 -0.00122 0.00492 0.00385 -0.24314 D93 -3.06133 0.00012 -0.00215 0.00522 0.00369 -3.05763 D94 -1.74822 -0.00008 0.03026 -0.00093 0.02803 -1.72018 D95 1.07791 -0.00010 0.03174 0.00086 0.03088 1.10879 D96 0.24162 -0.00004 -0.00446 -0.00658 -0.01106 0.23057 D97 3.06775 -0.00007 -0.00299 -0.00479 -0.00821 3.05954 D98 1.73858 -0.00009 -0.02672 0.00273 -0.02302 1.71557 D99 -1.10135 -0.00010 -0.02378 -0.00143 -0.02376 -1.12511 D100 -0.23946 -0.00002 0.00267 0.00789 0.01062 -0.22884 D101 -3.07939 -0.00003 0.00561 0.00373 0.00988 -3.06952 D102 -1.77418 -0.00009 0.03290 0.00088 0.03313 -1.74106 D103 1.00144 -0.00022 0.04460 -0.00524 0.03835 1.03979 D104 0.31594 0.00011 -0.02261 0.00381 -0.01855 0.29739 D105 3.09156 -0.00002 -0.01092 -0.00231 -0.01332 3.07824 D106 1.75811 0.00016 -0.03565 0.00006 -0.03470 1.72341 D107 -1.00666 0.00025 -0.05284 0.00190 -0.04947 -1.05613 D108 -0.32528 -0.00005 0.02204 -0.00268 0.01900 -0.30628 D109 -3.09005 0.00004 0.00485 -0.00084 0.00423 -3.08582 D110 -0.46428 0.00003 -0.00196 0.00139 0.00343 -0.46085 D111 2.32349 -0.00010 -0.00843 -0.00124 -0.00645 2.31705 D112 -2.45149 0.00006 0.00521 0.00103 0.00826 -2.44323 D113 0.33629 -0.00006 -0.00126 -0.00160 -0.00162 0.33467 D114 -0.71838 0.00000 0.01686 0.00663 0.02541 -0.69296 D115 -2.45338 0.00006 0.03002 0.01063 0.04294 -2.41044 D116 3.02592 0.00002 0.04000 0.01215 0.05412 3.08004 D117 1.03131 0.00002 -0.00714 -0.00277 -0.01203 1.01928 D118 -0.70370 0.00008 0.00602 0.00122 0.00550 -0.69820 D119 -1.50759 0.00004 0.01600 0.00275 0.01668 -1.49091 D120 0.47059 -0.00008 -0.00023 0.00031 -0.00391 0.46668 D121 -2.34838 0.00001 0.01050 0.00017 0.00735 -2.34103 D122 2.45986 -0.00007 -0.00973 0.00102 -0.01064 2.44922 D123 -0.35911 0.00003 0.00100 0.00087 0.00062 -0.35849 D124 0.72687 -0.00010 -0.01112 -0.00661 -0.01964 0.70723 D125 2.45543 -0.00012 -0.02521 -0.00959 -0.03700 2.41844 D126 -3.02664 -0.00011 -0.03477 -0.01188 -0.04856 -3.07520 D127 -1.01343 0.00004 0.00855 0.00285 0.01337 -1.00006 D128 0.71514 0.00003 -0.00554 -0.00013 -0.00399 0.71115 D129 1.51625 0.00003 -0.01510 -0.00242 -0.01555 1.50070 D130 -1.52509 -0.00042 -0.00950 -0.01066 -0.02005 -1.54514 D131 3.09868 -0.00015 0.00178 -0.00590 -0.00396 3.09472 D132 1.33343 -0.00039 -0.01852 -0.00946 -0.02811 1.30532 D133 -0.32598 -0.00011 -0.00724 -0.00471 -0.01201 -0.33800 D134 1.50350 0.00016 0.01814 0.00765 0.02574 1.52924 D135 -3.10361 0.00000 0.00442 0.00404 0.00838 -3.09523 D136 -1.32533 0.00024 0.02179 0.00859 0.03052 -1.29480 D137 0.35075 0.00009 0.00807 0.00499 0.01316 0.36391 D138 -0.46380 0.00000 -0.00220 -0.00245 -0.00060 -0.46440 D139 2.35405 -0.00004 -0.01184 0.00051 -0.00786 2.34619 D140 -2.46066 0.00006 0.00673 -0.00228 0.00638 -2.45428 D141 0.35719 0.00002 -0.00291 0.00068 -0.00088 0.35631 D142 -0.72557 0.00000 0.01545 0.00619 0.02359 -0.70199 D143 3.02461 -0.00001 0.03641 0.01063 0.04885 3.07346 D144 -2.46055 0.00004 0.03112 0.01044 0.04372 -2.41683 D145 1.01823 -0.00007 -0.00831 -0.00440 -0.01465 1.00358 D146 -1.51478 -0.00008 0.01264 0.00004 0.01062 -1.50416 D147 -0.71674 -0.00002 0.00735 -0.00015 0.00548 -0.71127 D148 0.46099 0.00005 0.00407 -0.00017 -0.00017 0.46082 D149 -2.33969 0.00012 0.00845 -0.00021 0.00477 -2.33492 D150 2.45634 -0.00002 -0.00400 -0.00030 -0.00616 2.45018 D151 -0.34434 0.00005 0.00039 -0.00033 -0.00122 -0.34556 D152 0.71767 0.00001 -0.01606 -0.00644 -0.02441 0.69326 D153 2.45221 -0.00002 -0.03039 -0.01109 -0.04372 2.40849 D154 -3.02900 0.00004 -0.03835 -0.01131 -0.05152 -3.08051 D155 -1.02602 -0.00001 0.00814 0.00406 0.01426 -1.01176 D156 0.70852 -0.00004 -0.00619 -0.00059 -0.00505 0.70347 D157 1.51050 0.00002 -0.01414 -0.00080 -0.01285 1.49765 D158 -0.41988 -0.00005 -0.01227 0.00421 -0.00358 -0.42346 D159 2.31289 -0.00031 0.00039 -0.00109 0.00305 2.31594 D160 -2.40868 0.00008 -0.00429 0.00374 0.00155 -2.40714 D161 0.32409 -0.00018 0.00836 -0.00156 0.00817 0.33226 D162 -0.71622 0.00008 0.01000 0.00830 0.02018 -0.69604 D163 -2.44715 0.00012 0.02404 0.01277 0.03901 -2.40815 D164 3.03322 0.00007 0.03209 0.01299 0.04690 3.08012 D165 1.03307 0.00006 -0.01396 -0.00287 -0.01878 1.01429 D166 -0.69786 0.00010 0.00008 0.00160 0.00004 -0.69782 D167 -1.50067 0.00005 0.00813 0.00182 0.00794 -1.49273 D168 0.43377 -0.00003 0.01350 -0.00602 0.00304 0.43680 D169 -2.31134 0.00027 0.00785 0.00400 0.00826 -2.30308 D170 2.42025 -0.00013 0.00453 -0.00584 -0.00352 2.41673 D171 -0.32487 0.00017 -0.00111 0.00418 0.00171 -0.32315 D172 0.71724 -0.00002 -0.01322 -0.00857 -0.02373 0.69351 D173 -3.02935 0.00000 -0.03580 -0.01331 -0.05104 -3.08039 D174 2.44881 -0.00011 -0.02659 -0.01330 -0.04215 2.40667 D175 -1.03771 -0.00003 0.01039 0.00224 0.01464 -1.02307 D176 1.49889 -0.00001 -0.01218 -0.00249 -0.01267 1.48622 D177 0.69387 -0.00012 -0.00297 -0.00248 -0.00378 0.69009 D178 -1.51486 -0.00018 -0.02049 -0.00777 -0.02818 -1.54304 D179 3.09638 -0.00004 -0.00350 -0.00324 -0.00662 3.08976 D180 1.32963 -0.00025 -0.02243 -0.00676 -0.02928 1.30035 D181 -0.34231 -0.00012 -0.00544 -0.00223 -0.00772 -0.35003 D182 1.52750 0.00033 0.01417 0.01088 0.02493 1.55243 D183 -3.09205 0.00006 0.00051 0.00534 0.00555 -3.08650 D184 -1.33132 0.00032 0.02087 0.00772 0.02871 -1.30261 D185 0.33232 0.00005 0.00721 0.00218 0.00932 0.34164 D186 -1.45756 0.00000 -0.02911 -0.00170 -0.03087 -1.48843 D187 -3.13553 0.00009 -0.01518 0.00142 -0.01375 3.13390 D188 1.31838 -0.00031 -0.01988 -0.01011 -0.02996 1.28842 D189 -0.35959 -0.00021 -0.00594 -0.00698 -0.01284 -0.37243 D190 1.45494 0.00016 0.02949 0.00420 0.03377 1.48871 D191 3.13534 -0.00001 0.01303 -0.00039 0.01264 -3.13521 D192 -1.31449 0.00041 0.01361 0.00810 0.02165 -1.29283 D193 0.36591 0.00024 -0.00286 0.00351 0.00052 0.36643 D194 1.00637 -0.00003 0.00471 0.00224 0.00904 1.01541 D195 -1.00562 -0.00002 -0.00146 -0.00105 -0.00454 -1.01016 D196 -1.00213 -0.00002 -0.00374 -0.00254 -0.00821 -1.01034 D197 1.01322 0.00005 0.00147 0.00065 0.00415 1.01737 D198 -0.73162 0.00006 -0.00028 -0.00206 -0.00362 -0.73524 D199 -0.72552 -0.00002 -0.00715 -0.00593 -0.01434 -0.73986 D200 0.72739 -0.00001 -0.00255 -0.00024 -0.00151 0.72588 D201 0.73349 -0.00010 -0.00942 -0.00411 -0.01223 0.72127 D202 0.71855 -0.00002 -0.00022 0.00219 0.00317 0.72172 D203 0.71913 0.00005 0.00598 0.00733 0.01446 0.73359 D204 -0.74236 -0.00001 0.00570 0.00058 0.00512 -0.73724 D205 -0.74178 0.00006 0.01190 0.00572 0.01641 -0.72537 D206 1.00830 -0.00003 0.00125 0.00117 0.00433 1.01263 D207 -1.00456 -0.00004 -0.00456 -0.00212 -0.00872 -1.01329 D208 -0.72458 0.00004 0.00087 -0.00065 -0.00097 -0.72555 D209 -0.74282 0.00002 0.01164 0.00069 0.01114 -0.73168 D210 0.73242 0.00001 0.00107 0.00263 0.00483 0.73725 D211 0.71418 -0.00001 0.01184 0.00397 0.01694 0.73112 Item Value Threshold Converged? Maximum Force 0.009263 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 1.604794 0.001800 NO RMS Displacement 0.250770 0.001200 NO Predicted change in Energy=-5.382240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.975943 0.582568 -3.918969 2 6 0 -4.949192 -1.366149 -8.744328 3 34 0 -4.554770 -0.423481 1.715709 4 6 0 -4.393922 -0.482541 -7.635380 5 48 0 -2.122802 -0.311134 0.543081 6 6 0 -3.500027 0.695897 -8.096844 7 48 0 -5.789118 1.934055 1.214208 8 6 0 -2.171357 0.302360 -8.724771 9 48 0 -5.972006 -2.361861 0.468839 10 8 0 -1.392900 1.072565 -9.322089 11 1 0 -4.004135 1.326790 -8.833412 12 34 0 -2.234118 0.451666 -4.001698 13 8 0 -5.226095 -2.569913 -8.630516 14 34 0 -6.248180 2.919332 -3.273029 15 8 0 -5.098565 -0.681057 -9.943261 16 34 0 -6.413775 -1.783525 -3.981101 17 8 0 -1.887752 -1.040893 -8.541610 18 34 0 -0.640640 1.914242 0.254946 19 1 0 -5.432652 -1.274039 -10.656376 20 34 0 -0.819658 -2.439367 -0.468125 21 1 0 -1.000400 -1.277769 -8.893599 22 48 0 -1.592196 -1.972327 -2.994959 23 16 0 -5.860676 0.208755 -6.635140 24 48 0 -1.403917 2.367261 -2.279076 25 34 0 -8.445907 2.217573 0.920337 26 1 0 -3.837793 -1.144166 -6.966528 27 34 0 -4.530408 4.300535 0.973958 28 34 0 -4.894139 -4.626233 -0.521315 29 1 0 -3.255790 1.334171 -7.235703 30 34 0 -8.642206 -2.340498 0.139908 31 48 0 -4.491674 4.235649 -1.710919 32 48 0 -8.355584 2.176264 -1.763655 33 48 0 -8.570561 -1.414856 -2.375163 34 48 0 -4.790666 -3.735403 -3.043407 35 48 0 -1.829237 4.123909 1.346571 36 48 0 -2.188398 -4.776377 -0.123112 37 34 0 -2.214726 4.843046 -3.139369 38 34 0 -2.545762 -3.993128 -4.606492 39 48 0 -1.029936 6.175359 -1.181776 40 34 0 -0.437361 6.407321 1.285774 41 48 0 -1.508249 -5.974133 -3.177722 42 34 0 -0.990927 -7.032952 -0.920117 43 48 0 -9.820996 -0.124238 1.245166 44 34 0 -10.122133 0.661526 -3.237432 45 34 0 -12.488246 0.003823 1.145605 46 48 0 -11.923503 0.409377 -1.308108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.204066 0.000000 3 Se 5.739261 10.509832 0.000000 4 C 3.909592 1.522779 9.352658 0.000000 5 Cd 5.371127 9.765117 2.702248 8.489675 0.000000 6 C 4.432360 2.602181 9.932355 1.549423 8.806768 7 Cd 5.370035 10.524697 2.707969 9.279100 4.351225 8 C 5.571351 3.240474 10.733645 2.596659 9.288263 9 Cd 5.377236 9.323092 2.705653 8.467618 4.362036 10 O 6.501692 4.350671 11.578798 3.777496 9.988442 11 H 5.064585 2.855344 10.707502 2.204743 9.702620 12 Se 2.746194 5.759220 6.232178 4.329104 4.609693 13 O 5.674451 1.240434 10.587834 2.457628 9.944215 14 Se 2.737935 7.070207 6.239354 5.834476 6.482079 15 O 6.156613 1.388922 11.674487 2.421208 10.906667 16 Se 2.769408 5.000754 6.144857 4.373341 6.406918 17 O 5.791490 3.085336 10.616344 2.722848 9.116984 18 Se 6.163584 10.502929 4.787399 9.060294 2.689262 19 H 7.003444 1.974372 12.432321 3.291178 11.717941 20 Se 6.189921 9.311304 4.773257 8.244639 2.692600 21 H 6.634210 3.952600 11.221443 3.705604 9.552231 22 Cd 4.339473 6.685216 5.776345 5.621622 3.944469 23 S 2.880985 2.785642 8.475954 1.905186 8.109799 24 Cd 4.316682 8.264793 5.802966 6.763985 3.956661 25 Se 6.175174 10.884660 4.769563 9.844261 6.820435 26 H 3.683017 2.108330 8.741549 1.092882 7.747862 27 Se 6.161372 11.257520 4.781957 9.849727 5.220126 28 Se 6.219515 8.845854 4.773109 8.248050 5.237683 29 H 3.811110 3.526371 9.214362 2.180718 8.031200 30 Se 6.201636 9.670438 4.781760 9.052901 6.839845 31 Cd 4.295928 9.003238 5.783879 7.574305 5.600474 32 Cd 4.313609 8.537095 5.771554 7.565789 7.096179 33 Cd 4.392530 7.326865 5.817614 6.781106 7.162956 34 Cd 4.409741 6.175678 5.802900 5.641342 5.630809 35 Cd 7.082991 11.903827 5.314466 10.415009 4.516789 36 Cd 7.134229 9.673520 5.284759 8.929475 4.515142 37 Se 5.136513 8.800396 7.535509 7.302389 6.335177 38 Se 5.226420 5.458863 7.533175 4.991401 6.344610 39 Cd 7.371737 11.376603 8.022753 9.863723 6.800300 40 Se 9.034148 13.467977 7.987350 11.946194 6.966344 41 Cd 7.454173 8.003794 8.002293 7.639072 6.803794 42 Se 9.103275 10.440249 7.958245 9.979129 6.971723 43 Cd 7.116348 11.183328 5.295667 10.413722 7.732402 44 Se 5.191724 7.822832 7.530363 7.311855 8.900991 45 Se 9.078522 12.510993 7.965404 11.952419 10.387717 46 Cd 7.423960 10.348473 8.008455 9.875448 9.999989 6 7 8 9 10 6 C 0.000000 7 Cd 9.667919 0.000000 8 C 1.521357 10.702052 0.000000 9 Cd 9.425046 4.363934 10.298809 0.000000 10 O 2.466392 11.449124 1.247397 11.341330 0.000000 11 H 1.093016 10.222993 2.102459 10.198556 2.668705 12 Se 4.293297 6.483916 4.725849 6.470969 5.422151 13 O 3.732242 10.840725 4.194075 9.132247 5.332851 14 Se 5.980402 4.617012 7.293183 6.478337 7.973420 15 O 2.803672 11.480626 3.319694 10.582997 4.146444 16 Se 5.619323 6.418865 6.697121 4.509058 7.867184 17 O 2.411158 10.920025 1.385030 9.980695 2.306670 18 Se 8.911389 5.237118 9.250761 6.837709 9.643335 19 H 3.763893 12.301614 4.105140 11.191277 4.858649 20 Se 8.672463 6.830270 8.804337 5.237422 9.542271 21 H 3.283034 11.636812 1.973943 10.655861 2.421100 22 Cd 6.065350 7.112739 6.191961 5.597532 7.024504 23 S 2.818962 8.037042 4.241037 7.555593 5.284589 24 Cd 6.405745 5.623227 6.811738 7.126224 7.161033 25 Se 10.396479 2.687986 11.664739 5.224486 12.488525 26 H 2.185756 8.955867 2.821500 7.830858 4.054635 27 Se 9.815016 2.691152 10.752482 6.835266 11.237096 28 Se 9.362546 6.844736 9.949938 2.696216 11.053895 29 H 1.099369 8.841866 2.111387 8.966518 2.809236 30 Se 10.173779 5.250336 11.288894 2.690468 12.398824 31 Cd 7.368395 3.941708 8.369513 7.104215 8.805533 32 Cd 8.116477 3.938665 9.498069 5.591070 10.335717 33 Cd 7.931155 5.642270 9.176936 3.967072 10.293972 34 Cd 6.843931 7.160094 7.445953 3.951968 8.607161 35 Cd 10.184346 4.526990 10.777440 7.745848 11.105017 36 Cd 9.759434 7.731979 9.989114 4.527248 10.929964 37 Se 6.589947 6.339727 7.198363 8.890839 7.288206 38 Se 5.922848 8.918038 5.962518 6.337126 7.016209 39 Cd 9.162097 6.810229 9.627654 10.001636 9.614309 40 Se 11.403238 6.975424 11.852777 10.401838 11.912156 41 Cd 8.523746 10.007714 8.402609 6.802282 9.350000 42 Se 10.841407 10.391593 10.775567 6.968460 11.681358 43 Cd 11.309307 4.526982 12.573727 4.519333 13.569525 44 Se 8.213851 6.341249 9.667199 6.332525 10.648545 45 Se 12.910845 6.972003 14.281165 6.965333 15.291225 46 Cd 10.822383 6.805689 12.252457 6.801296 13.249805 11 12 13 14 15 11 H 0.000000 12 Se 5.219604 0.000000 13 O 4.088844 6.285526 0.000000 14 Se 6.204014 4.767917 7.738162 0.000000 15 O 2.541848 6.692555 2.303767 7.666578 0.000000 16 Se 6.247027 4.739835 4.862721 4.758745 6.204238 17 O 3.189067 4.791503 3.672920 7.902826 3.521850 18 Se 9.708576 4.774654 10.958353 6.700845 11.428565 19 H 3.482552 7.582441 2.413724 8.530139 0.985787 20 Se 9.710966 4.779634 9.276764 8.127237 10.544140 21 H 3.976151 5.333264 4.426664 8.760460 4.272331 22 Cd 7.126651 2.702097 6.732150 6.758982 7.889290 23 S 3.086931 4.488423 3.479255 4.336033 3.509450 24 Cd 7.127625 2.706689 8.906488 4.975903 9.037832 25 Se 10.754462 8.119801 11.158226 4.786103 11.731348 26 H 3.101378 3.729433 2.594031 5.996993 3.265724 27 Se 10.261804 6.696558 11.829326 4.784909 12.013522 28 Se 10.262629 6.706254 8.372443 8.144993 10.216618 29 H 1.764299 3.504485 4.590151 5.212477 3.845496 30 Se 10.746217 8.124818 9.415030 6.711580 10.815796 31 Cd 7.709024 4.966160 9.733236 2.694103 9.608005 32 Cd 8.344949 6.742064 8.914802 2.696574 9.256263 33 Cd 8.371251 6.802942 7.186727 4.998479 8.358787 34 Cd 7.731015 4.998581 5.723964 6.816346 7.551942 35 Cd 10.778966 6.500252 12.485518 6.505288 12.697894 36 Cd 10.789572 6.509835 9.299033 9.253526 11.030686 37 Se 6.927349 4.475288 9.704278 4.470716 9.226331 38 Se 6.949477 4.496565 5.040089 7.954127 6.779950 39 Cd 9.534255 6.493279 12.229933 6.496547 11.846003 40 Se 11.871462 8.164284 14.207587 8.167887 14.073491 41 Cd 9.566596 6.518951 7.425905 10.078182 9.310185 42 Se 11.898947 8.189089 9.864361 11.498820 11.774396 43 Cd 11.726853 9.242400 11.163492 6.514784 12.156986 44 Se 8.317901 7.927731 7.968610 4.484023 8.485689 45 Se 13.164770 11.482266 12.447310 8.183089 13.343141 46 Cd 10.963040 10.056908 10.360942 6.509230 11.060502 16 17 18 19 20 16 Se 0.000000 17 O 6.467969 0.000000 18 Se 8.058949 9.363092 0.000000 19 H 6.766201 4.134357 12.336347 0.000000 20 Se 6.638167 8.263032 4.416876 11.244472 0.000000 21 H 7.327555 0.983565 9.696094 4.769932 8.507091 22 Cd 4.925012 5.632074 5.154878 8.598489 2.683250 23 S 3.364375 4.580433 8.810831 4.307229 8.393836 24 Cd 6.724923 7.146253 2.684973 9.983433 5.169581 25 Se 6.645483 11.964758 7.839448 12.461595 9.042930 26 H 3.994651 2.508826 8.469081 4.021868 7.281203 27 Se 8.069415 11.227667 4.619704 12.928828 7.827870 28 Se 4.728679 9.285373 7.840450 10.688623 4.624565 29 H 5.503211 3.036091 7.955206 4.821047 8.122465 30 Se 4.717928 11.076117 9.063173 11.313635 7.846766 31 Cd 6.714064 9.015577 4.907547 10.548142 7.719072 32 Cd 4.936357 9.905737 7.978958 9.976403 8.931553 33 Cd 2.714163 9.100815 8.993554 8.856906 8.047541 34 Cd 2.706211 6.776248 7.747279 8.026691 4.907208 35 Cd 9.181495 11.155927 2.736244 13.645262 6.883964 36 Cd 6.457170 9.214951 6.877708 11.564653 2.730220 37 Se 7.889992 7.994489 4.751527 10.211718 7.881326 38 Se 4.498331 4.963247 7.884167 7.233856 4.745491 39 Cd 10.008285 10.342982 4.513628 12.831426 8.646792 40 Se 11.425737 12.415998 4.614292 15.052282 9.026971 41 Cd 6.501600 7.297409 8.646527 9.665510 4.506733 42 Se 8.144531 9.736335 9.030823 12.152725 4.618945 43 Cd 6.455715 12.631611 9.455943 12.736810 9.450887 44 Se 4.503692 9.941708 10.181587 8.987680 10.189241 45 Se 8.147204 14.398057 12.033651 13.809458 12.030347 46 Cd 6.504677 12.455647 11.489594 11.504572 11.494185 21 22 23 24 25 21 H 0.000000 22 Cd 5.968802 0.000000 23 S 5.561715 6.018966 0.000000 24 Cd 7.563134 4.402268 6.595236 0.000000 25 Se 12.804934 8.936339 8.234319 7.736166 0.000000 26 H 3.432528 4.637016 2.456068 6.342403 9.733378 27 Se 11.872115 7.983369 8.741318 4.908637 4.435396 28 Se 9.821842 4.905605 7.854309 8.011263 7.844176 29 H 3.828529 5.628888 2.900460 5.391183 9.707662 30 Se 11.879851 7.724350 7.754797 8.967012 4.628565 31 Cd 9.704518 6.970989 6.506765 3.653480 5.160629 32 Cd 10.810420 8.029342 5.816101 6.973365 2.685829 33 Cd 9.990803 7.027979 5.303489 8.103976 4.906159 34 Cd 7.391268 3.652532 5.440759 7.021166 8.031810 35 Cd 11.607161 7.487934 9.761590 4.051175 6.898993 36 Cd 9.516987 4.057790 8.985748 7.503010 9.442485 37 Se 8.488234 6.845269 6.854927 2.743543 7.886821 38 Se 5.304773 2.754989 5.723626 6.868422 10.194624 39 Cd 10.724840 8.365916 9.416772 3.980645 8.664847 40 Se 12.767039 9.480339 11.426962 5.473982 9.045681 41 Cd 7.415188 4.006857 8.314173 8.390310 11.490398 42 Se 9.833547 5.502401 10.431599 9.506910 12.022321 43 Cd 13.488073 9.439663 8.825772 9.459126 2.735043 44 Se 10.906838 8.930610 5.468952 8.935058 4.745320 45 Se 15.310086 11.822578 10.222851 11.839621 4.614319 46 Cd 13.405235 10.735636 8.073128 10.744198 4.508793 26 27 28 29 30 26 H 0.000000 27 Se 9.652761 0.000000 28 Se 7.401448 9.058439 0.000000 29 H 2.559949 8.821705 9.126534 0.000000 30 Se 8.661122 7.855306 4.439573 9.844608 0.000000 31 Cd 7.549264 2.685940 8.950424 6.361542 7.993634 32 Cd 7.648894 5.161300 7.732980 7.527306 4.909872 33 Cd 6.599469 7.759197 5.221665 7.709007 2.680957 34 Cd 4.797224 8.987950 2.676795 6.755130 5.187833 35 Cd 10.044627 2.732465 9.457674 9.136362 9.468956 36 Cd 7.921225 9.438162 2.739003 9.437535 6.903210 37 Se 7.288909 4.751438 10.183355 5.493265 10.181820 38 Se 3.918635 10.191422 4.754405 5.983060 7.901021 39 Cd 9.742836 4.518347 11.490982 8.064834 11.498405 40 Se 11.691381 4.613981 12.036103 10.309993 12.048105 41 Cd 6.565852 11.486457 4.509722 8.540048 8.666217 42 Se 8.907386 12.023451 4.602869 10.724970 9.037967 43 Cd 10.211312 6.902353 6.903791 10.823771 2.742799 44 Se 7.527258 7.889586 7.916414 7.974039 4.754867 45 Se 11.914484 9.045351 9.049117 12.540112 4.615116 46 Cd 9.990492 8.660646 8.682648 10.541389 4.519455 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.378772 0.000000 33 Cd 7.000481 3.649150 0.000000 34 Cd 8.087187 7.020984 4.485431 0.000000 35 Cd 4.055774 7.487325 9.485498 9.476853 0.000000 36 Cd 9.436250 9.437414 7.556690 4.047659 9.027959 37 Se 2.755702 6.834798 8.952206 8.957369 4.559541 38 Se 8.937767 8.938521 6.922754 2.747591 10.091514 39 Cd 4.003261 8.366389 10.765526 10.762526 3.352591 40 Se 5.489425 9.481515 11.863299 11.856135 2.674881 41 Cd 10.737411 10.738462 8.444369 3.975452 11.069901 42 Se 11.826325 11.821988 9.546257 5.460788 11.415612 43 Cd 7.493245 4.061126 4.041790 7.532369 9.051256 44 Se 6.841539 2.754477 2.731711 6.913405 10.088275 45 Se 9.487531 5.501108 5.454972 9.527978 11.429347 46 Cd 8.368674 4.007426 3.963415 8.430174 11.078776 36 37 38 39 40 36 Cd 0.000000 37 Se 10.081260 0.000000 38 Se 4.565291 8.963259 0.000000 39 Cd 11.063603 2.647821 10.836260 0.000000 40 Se 11.407287 5.018753 12.138102 2.548285 0.000000 41 Cd 3.350801 10.840293 2.653714 12.321637 13.204924 42 Se 2.676058 12.143397 5.024679 13.210960 13.631337 43 Cd 9.042739 10.087289 10.106396 11.084119 11.433089 44 Se 10.110090 8.945492 8.996751 10.830334 12.135418 45 Se 11.425709 12.137723 12.162041 13.221098 13.647281 46 Cd 11.093625 10.829188 10.872140 12.326083 13.214955 41 42 43 44 45 41 Cd 0.000000 42 Se 2.546664 0.000000 43 Cd 11.085350 11.418796 0.000000 44 Se 10.873571 12.163628 4.560898 0.000000 45 Se 13.228283 13.637146 2.672179 5.024150 0.000000 46 Cd 12.358082 13.231025 3.350297 2.651567 2.550317 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.183828 0.005564 2.430844 2 6 0 -2.811195 -1.884834 6.505846 3 34 0 0.535865 0.071876 -3.262728 4 6 0 -2.350930 -0.754814 5.594767 5 48 0 -1.519715 1.653207 -2.503696 6 6 0 -2.416500 0.669212 6.201860 7 48 0 2.742668 0.960682 -1.969229 8 6 0 -3.815406 1.196040 6.484776 9 48 0 0.018621 -2.426069 -2.360903 10 8 0 -4.086989 2.227160 7.132104 11 1 0 -1.874632 0.734785 7.148836 12 34 0 -2.297448 1.714670 2.039500 13 8 0 -3.314867 -2.952478 6.124890 14 34 0 2.373284 0.962960 2.632983 15 8 0 -2.631055 -1.588185 7.850708 16 34 0 -0.602637 -2.711440 2.096024 17 8 0 -4.795237 0.402154 5.912077 18 34 0 -1.322229 4.261588 -1.879617 19 1 0 -2.959096 -2.318067 8.426414 20 34 0 -4.078053 0.836612 -2.308300 21 1 0 -5.693862 0.779700 6.043736 22 48 0 -3.963368 0.432463 0.341859 23 16 0 -0.559047 -1.116169 5.057820 24 48 0 -1.225048 3.852456 0.772222 25 34 0 4.777724 -0.614466 -1.192874 26 1 0 -2.969591 -0.815257 4.695882 27 34 0 3.204597 3.530691 -1.318098 28 34 0 -2.452169 -3.490979 -2.185559 29 1 0 -1.951531 1.387398 5.511480 30 34 0 1.892141 -4.208388 -1.618013 31 48 0 2.351744 3.252759 1.213635 32 48 0 3.901820 -0.840642 1.336022 33 48 0 1.673565 -3.711744 1.007459 34 48 0 -2.717511 -2.999831 0.432379 35 48 0 1.225726 5.222190 -2.148318 36 48 0 -4.410633 -1.774328 -3.033891 37 34 0 0.639245 5.075350 2.370962 38 34 0 -4.977572 -1.854634 1.495349 39 48 0 1.162015 7.036335 0.670314 40 34 0 1.591470 7.835606 -1.710966 41 48 0 -6.537764 -2.505490 -0.550228 42 34 0 -6.907825 -2.735928 -3.059302 43 48 0 4.440947 -3.235097 -1.899512 44 34 0 3.834584 -3.276252 2.620712 45 34 0 6.444908 -4.914303 -1.347295 46 48 0 5.563318 -4.472318 1.004633 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0093958 0.0092701 0.0067997 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5291.2274790110 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20067 LenP2D= 49585. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1384.38865537 A.U. after 19 cycles Convg = 0.5780D-08 -V/T = 2.1933 = 0.0000 = 0.0000 = 0.5000 = 0.7530 S= 0.5015 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7530, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20067 LenP2D= 49585. 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 0.000616352 0.002678877 -0.004558493 2 6 0.003345599 -0.004597780 -0.002743488 3 34 -0.000434723 0.000090251 -0.000846286 4 6 0.004412892 -0.001144294 -0.001671229 5 48 0.000052141 -0.000282044 0.001764008 6 6 0.000363679 0.001546450 -0.001572878 7 48 0.000813958 -0.000608429 0.001966358 8 6 0.006929495 0.004827544 -0.005611192 9 48 0.000873968 -0.000084208 0.002028676 10 8 -0.009781803 -0.008419509 0.007857464 11 1 -0.003116812 0.000072644 0.000830019 12 34 -0.000784578 -0.000369329 0.001054498 13 8 0.000028105 0.005959296 0.000284201 14 34 0.000122102 -0.000862861 0.001420598 15 8 0.000410000 0.000073672 0.000547605 16 34 -0.000199195 -0.000239387 0.001107802 17 8 0.001242475 -0.000736583 0.000875618 18 34 0.001212131 -0.000935151 -0.000317251 19 1 -0.000470764 0.000697582 0.002131598 20 34 0.001299606 0.000941555 0.000159034 21 1 0.000041854 -0.000094125 -0.001395247 22 48 0.000310696 0.001244592 -0.000871613 23 16 -0.002839904 0.000901861 0.002672579 24 48 0.000199275 -0.001426359 -0.001047630 25 34 -0.000217148 0.001305359 0.000130899 26 1 -0.000135358 0.000930519 0.000522989 27 34 -0.001781322 0.000519572 0.000189879 28 34 -0.002140058 -0.000318037 0.000203312 29 1 -0.000361012 -0.001402517 -0.000216239 30 34 -0.000053261 -0.001545861 -0.000512688 31 48 -0.000906734 0.000204719 -0.000610539 32 48 0.000971214 0.001396806 -0.000620919 33 48 0.000287418 -0.000772391 -0.001070534 34 48 0.000147569 -0.000513896 -0.001766377 35 48 0.001141508 0.001453624 0.000279263 36 48 0.000967669 -0.001652671 -0.000306750 37 34 0.000939183 0.001902777 -0.000035652 38 34 0.000692246 -0.001507442 0.000077102 39 48 -0.000136364 -0.000086350 0.000121271 40 34 0.000376053 0.000573065 -0.000001383 41 48 -0.000277837 0.000513677 -0.000330691 42 34 0.000366133 -0.000589153 0.000015394 43 48 -0.001242877 0.000168296 0.000273649 44 34 -0.002595601 0.000099355 -0.000297168 45 34 -0.000840006 0.000054366 -0.000405557 46 48 0.000152035 0.000031916 0.000295985 ------------------------------------------------------------------- Cartesian Forces: Max 0.009781803 RMS 0.002053687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015065018 RMS 0.001174170 Search for a local minimum. Step number 18 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 17 DE= 2.45D-03 DEPred=-5.38D-04 R=-4.56D+00 Trust test=-4.56D+00 RLast= 9.32D-01 DXMaxT set to 9.90D-01 ITU= -1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.72223. Iteration 1 RMS(Cart)= 0.17607890 RMS(Int)= 0.00942447 Iteration 2 RMS(Cart)= 0.01953208 RMS(Int)= 0.00018059 Iteration 3 RMS(Cart)= 0.00033906 RMS(Int)= 0.00009075 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00009075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.18956 -0.00021 -0.00770 0.00000 -0.00776 5.18180 R2 5.17395 0.00025 -0.00223 0.00000 -0.00229 5.17166 R3 5.23342 0.00080 0.01667 0.00000 0.01668 5.25010 R4 5.44427 -0.00221 -0.04241 0.00000 -0.04241 5.40186 R5 2.87763 -0.00261 -0.00202 0.00000 -0.00202 2.87561 R6 2.34408 -0.00576 -0.01072 0.00000 -0.01072 2.33337 R7 2.62468 -0.00193 -0.00424 0.00000 -0.00424 2.62045 R8 5.10651 0.00061 0.02910 0.00000 0.02900 5.13551 R9 5.11732 0.00032 0.02405 0.00000 0.02395 5.14127 R10 5.11294 0.00039 0.02166 0.00000 0.02156 5.13450 R11 2.92799 -0.00612 -0.01958 0.00000 -0.01958 2.90840 R12 3.60028 0.00316 0.03042 0.00000 0.03042 3.63070 R13 2.06525 -0.00031 -0.00155 0.00000 -0.00155 2.06369 R14 5.08197 0.00107 0.02638 0.00000 0.02633 5.10830 R15 5.08828 0.00096 0.02567 0.00000 0.02563 5.11391 R16 2.87495 -0.00094 -0.00306 0.00000 -0.00306 2.87189 R17 2.06550 0.00092 0.00193 0.00000 0.00193 2.06743 R18 2.07751 -0.00106 -0.00311 0.00000 -0.00311 2.07439 R19 5.07956 0.00136 0.03232 0.00000 0.03228 5.11184 R20 5.08554 0.00102 0.02321 0.00000 0.02317 5.10871 R21 2.35724 -0.01507 -0.02422 0.00000 -0.02422 2.33302 R22 2.61733 0.00100 0.01093 0.00000 0.01093 2.62826 R23 5.09511 0.00099 0.02953 0.00000 0.02950 5.12461 R24 5.08425 0.00142 0.03453 0.00000 0.03448 5.11873 R25 5.10622 -0.00019 -0.01298 0.00000 -0.01297 5.09326 R26 5.11490 0.00013 -0.00934 0.00000 -0.00928 5.10562 R27 5.09112 0.00027 0.00340 0.00000 0.00345 5.09457 R28 5.09579 0.00001 -0.00407 0.00000 -0.00404 5.09175 R29 1.86287 -0.00180 -0.00400 0.00000 -0.00400 1.85887 R30 5.12902 0.00029 -0.01128 0.00000 -0.01123 5.11779 R31 5.11400 0.00059 -0.00269 0.00000 -0.00264 5.11136 R32 1.85867 0.00056 0.00119 0.00000 0.00119 1.85986 R33 5.07386 0.00115 0.02170 0.00000 0.02166 5.09553 R34 5.17075 0.00186 0.03587 0.00000 0.03592 5.20667 R35 5.07061 0.00079 0.02139 0.00000 0.02133 5.09194 R36 5.15937 0.00190 0.03661 0.00000 0.03666 5.19603 R37 5.20617 0.00105 0.02156 0.00000 0.02154 5.22771 R38 5.18454 0.00149 0.02820 0.00000 0.02821 5.21275 R39 5.07548 0.00081 0.02171 0.00000 0.02165 5.09713 R40 5.16848 0.00166 0.02969 0.00000 0.02976 5.19824 R41 5.07569 0.00100 0.02305 0.00000 0.02301 5.09870 R42 5.16361 0.00203 0.03950 0.00000 0.03956 5.20317 R43 5.05841 0.00107 0.02240 0.00000 0.02237 5.08078 R44 5.17597 0.00211 0.03880 0.00000 0.03887 5.21483 R45 5.06628 0.00090 0.01804 0.00000 0.01799 5.08426 R46 5.18314 0.00187 0.03259 0.00000 0.03265 5.21579 R47 5.20752 0.00103 0.02020 0.00000 0.02021 5.22773 R48 5.20521 0.00171 0.02941 0.00000 0.02937 5.23457 R49 5.16218 0.00142 0.03075 0.00000 0.03072 5.19291 R50 5.19219 0.00044 0.01490 0.00000 0.01488 5.20707 R51 6.33548 -0.00018 -0.04323 0.00000 -0.04319 6.29229 R52 5.05479 0.00068 0.01168 0.00000 0.01166 5.06645 R53 6.33210 -0.00016 -0.04354 0.00000 -0.04350 6.28860 R54 5.05702 0.00061 0.01233 0.00000 0.01231 5.06933 R55 5.00366 -0.00024 -0.00607 0.00000 -0.00600 4.99766 R56 5.01479 -0.00063 -0.01342 0.00000 -0.01335 5.00144 R57 4.81556 -0.00012 -0.00335 0.00000 -0.00331 4.81225 R58 4.81250 0.00011 -0.00242 0.00000 -0.00239 4.81011 R59 5.04969 0.00090 0.01713 0.00000 0.01711 5.06679 R60 6.33114 -0.00009 -0.03804 0.00000 -0.03800 6.29315 R61 5.01073 -0.00041 -0.01215 0.00000 -0.01207 4.99866 R62 4.81940 -0.00047 -0.00808 0.00000 -0.00805 4.81136 A1 2.10798 0.00017 -0.00076 0.00000 -0.00018 2.10780 A2 2.06799 -0.00028 -0.00788 0.00000 -0.00748 2.06050 A3 1.84629 0.00024 0.03013 0.00000 0.03042 1.87670 A4 2.08659 0.00000 -0.01300 0.00000 -0.01265 2.07394 A5 1.76244 0.00174 0.04764 0.00000 0.04787 1.81030 A6 1.27506 -0.00175 -0.01009 0.00000 -0.01035 1.26471 A7 2.18669 0.00037 0.00012 0.00000 0.00039 2.18708 A8 1.96235 -0.00170 -0.00360 0.00000 -0.00333 1.95902 A9 2.13396 0.00136 0.00179 0.00000 0.00206 2.13602 A10 1.86886 -0.00007 -0.00383 0.00000 -0.00377 1.86509 A11 1.87677 -0.00001 -0.00241 0.00000 -0.00237 1.87440 A12 1.87507 0.00013 -0.00289 0.00000 -0.00284 1.87223 A13 2.02062 -0.00332 -0.00238 0.00000 -0.00232 2.01830 A14 1.88825 0.00062 -0.01827 0.00000 -0.01826 1.87000 A15 1.85454 0.00154 0.01479 0.00000 0.01483 1.86938 A16 1.90133 0.00097 -0.00195 0.00000 -0.00191 1.89942 A17 1.92745 0.00058 0.01386 0.00000 0.01389 1.94134 A18 1.86515 -0.00020 -0.00744 0.00000 -0.00747 1.85768 A19 2.18574 0.00031 0.00825 0.00000 0.00833 2.19407 A20 2.17204 0.00018 0.00665 0.00000 0.00674 2.17879 A21 1.92526 -0.00048 -0.01573 0.00000 -0.01545 1.90981 A22 2.01533 -0.00415 -0.01303 0.00000 -0.01303 2.00230 A23 1.95371 -0.00095 -0.01315 0.00000 -0.01318 1.94053 A24 1.91394 0.00047 -0.00865 0.00000 -0.00864 1.90530 A25 1.84831 0.00326 0.02475 0.00000 0.02478 1.87308 A26 1.85403 0.00185 0.00683 0.00000 0.00689 1.86092 A27 1.87047 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1.31014 D189 -0.37243 0.00000 0.00927 0.00000 0.00934 -0.36309 D190 1.48871 -0.00060 -0.02439 0.00000 -0.02439 1.46432 D191 -3.13521 -0.00021 -0.00913 0.00000 -0.00914 3.13883 D192 -1.29283 -0.00031 -0.01564 0.00000 -0.01568 -1.30851 D193 0.36643 0.00008 -0.00038 0.00000 -0.00043 0.36600 D194 1.01541 -0.00021 -0.00653 0.00000 -0.00653 1.00888 D195 -1.01016 0.00013 0.00328 0.00000 0.00327 -1.00689 D196 -1.01034 0.00009 0.00593 0.00000 0.00593 -1.00441 D197 1.01737 -0.00017 -0.00300 0.00000 -0.00299 1.01438 D198 -0.73524 0.00001 0.00261 0.00000 0.00257 -0.73267 D199 -0.73986 0.00000 0.01036 0.00000 0.01031 -0.72955 D200 0.72588 0.00003 0.00109 0.00000 0.00113 0.72701 D201 0.72127 0.00003 0.00883 0.00000 0.00887 0.73013 D202 0.72172 0.00003 -0.00229 0.00000 -0.00226 0.71946 D203 0.73359 0.00002 -0.01044 0.00000 -0.01041 0.72318 D204 -0.73724 -0.00007 -0.00370 0.00000 -0.00372 -0.74096 D205 -0.72537 -0.00007 -0.01185 0.00000 -0.01187 -0.73724 D206 1.01263 -0.00010 -0.00313 0.00000 -0.00312 1.00951 D207 -1.01329 0.00012 0.00630 0.00000 0.00630 -1.00698 D208 -0.72555 0.00001 0.00070 0.00000 0.00066 -0.72489 D209 -0.73168 -0.00007 -0.00804 0.00000 -0.00807 -0.73975 D210 0.73725 0.00003 -0.00349 0.00000 -0.00346 0.73379 D211 0.73112 -0.00005 -0.01223 0.00000 -0.01219 0.71893 Item Value Threshold Converged? Maximum Force 0.015065 0.000450 NO RMS Force 0.001174 0.000300 NO Maximum Displacement 1.215622 0.001800 NO RMS Displacement 0.183192 0.001200 NO Predicted change in Energy=-2.983853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.947386 0.759838 -3.978866 2 6 0 -5.100927 -1.279270 -8.804498 3 34 0 -4.545562 -0.447999 1.780008 4 6 0 -4.438224 -0.573244 -7.630639 5 48 0 -2.096708 -0.258209 0.617078 6 6 0 -3.333620 0.433997 -7.996737 7 48 0 -5.817467 1.914825 1.331423 8 6 0 -2.146650 -0.164271 -8.733478 9 48 0 -5.928397 -2.373313 0.452095 10 8 0 -1.237418 0.479438 -9.265576 11 1 0 -3.727400 1.244359 -8.617359 12 34 0 -2.207312 0.654772 -3.977194 13 8 0 -5.694788 -2.360172 -8.744313 14 34 0 -6.261718 3.033649 -3.209463 15 8 0 -5.022907 -0.538836 -9.974351 16 34 0 -6.347086 -1.639122 -4.045236 17 8 0 -2.146065 -1.554599 -8.696785 18 34 0 -0.655546 2.011319 0.334996 19 1 0 -5.497225 -0.991843 -10.707438 20 34 0 -0.760150 -2.319830 -0.517230 21 1 0 -1.358925 -1.921048 -9.160212 22 48 0 -1.530587 -1.780903 -3.042405 23 16 0 -5.823054 0.347637 -6.668578 24 48 0 -1.415577 2.529192 -2.199749 25 34 0 -8.482936 2.179585 0.953838 26 1 0 -4.060148 -1.348796 -6.961182 27 34 0 -4.601401 4.318421 1.102616 28 34 0 -4.813471 -4.575732 -0.670532 29 1 0 -2.937858 0.884787 -7.077414 30 34 0 -8.604253 -2.364497 0.031542 31 48 0 -4.541232 4.337755 -1.594761 32 48 0 -8.370003 2.222489 -1.740743 33 48 0 -8.526689 -1.358385 -2.462527 34 48 0 -4.704729 -3.604224 -3.175146 35 48 0 -1.877696 4.195630 1.486755 36 48 0 -2.086774 -4.715476 -0.269504 37 34 0 -2.239036 5.052072 -2.952182 38 34 0 -2.421183 -3.805425 -4.704041 39 48 0 -1.095889 6.335128 -0.941923 40 34 0 -0.512159 6.502439 1.531152 41 48 0 -1.369234 -5.807882 -3.329883 42 34 0 -0.836918 -6.935068 -1.110615 43 48 0 -9.853236 -0.193722 1.191628 44 34 0 -10.146394 0.719547 -3.243605 45 34 0 -12.531426 -0.111664 1.093788 46 48 0 -11.945634 0.384651 -1.333749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.241017 0.000000 3 Se 5.897878 10.631615 0.000000 4 C 3.920689 1.521707 9.412093 0.000000 5 Cd 5.503225 9.941529 2.717593 8.579439 0.000000 6 C 4.342084 2.590586 9.890979 1.539061 8.729656 7 Cd 5.503654 10.651412 2.720645 9.402731 4.367655 8 C 5.595037 3.158484 10.787431 2.575815 9.351161 9 Cd 5.514747 9.357679 2.717062 8.413766 4.379809 10 O 6.464657 4.269936 11.567580 3.745172 9.947329 11 H 4.820658 2.879288 10.565922 2.186908 9.496930 12 Se 2.742089 5.951168 6.311014 4.453387 4.685413 13 O 5.744785 1.234764 10.758182 2.452006 10.246954 14 Se 2.736725 7.159129 6.321542 5.990126 6.544162 15 O 6.134989 1.386681 11.764398 2.415786 10.991803 16 Se 2.778233 4.932847 6.212708 4.199401 6.458313 17 O 5.955063 2.969616 10.804876 2.711774 9.403781 18 Se 6.212528 10.682684 4.823746 9.189122 2.703197 19 H 6.974553 1.964904 12.535460 3.280762 11.846788 20 Se 6.245016 9.412966 4.807328 8.196303 2.706164 21 H 6.849128 3.813265 11.489689 3.693000 9.945087 22 Cd 4.359683 6.797108 5.841437 5.564592 4.003861 23 S 2.858541 2.780368 8.581587 1.921285 8.205698 24 Cd 4.332383 8.468110 5.873580 6.946658 4.020952 25 Se 6.232765 10.891592 4.805171 9.880841 6.843987 26 H 3.758689 2.117987 8.800879 1.092060 7.904081 27 Se 6.213266 11.390109 4.814638 10.011231 5.239730 28 Se 6.279437 8.781270 4.807818 8.037650 5.261155 29 H 3.695242 3.513521 9.100273 2.164026 7.824269 30 Se 6.262389 9.566954 4.816957 8.903561 6.864943 31 Cd 4.318612 9.156666 5.855982 7.782053 5.656042 32 Cd 4.343138 8.534976 5.844103 7.613534 7.146147 33 Cd 4.426914 7.208516 5.888742 6.636368 7.213807 34 Cd 4.444085 6.103441 5.877129 5.395302 5.690215 35 Cd 7.148474 12.094364 5.363469 10.603081 4.543236 36 Cd 7.205660 9.681878 5.334557 8.767766 4.544596 37 Se 5.178080 9.084377 7.613439 7.639932 6.399918 38 Se 5.267751 5.511464 7.604485 4.804208 6.403306 39 Cd 7.425693 11.655020 8.082077 10.180164 6.848666 40 Se 9.110927 13.727252 8.039829 12.223653 7.003762 41 Cd 7.507283 8.025290 8.057816 7.437516 6.848838 42 Se 9.183376 10.457804 8.011979 9.795556 7.010880 43 Cd 7.191012 11.121393 5.346237 10.358513 7.778046 44 Se 5.250896 7.770170 7.613749 7.314410 8.980998 45 Se 9.165642 12.431882 8.022346 11.909182 10.446629 46 Cd 7.490853 10.267947 8.071546 9.845283 10.060832 6 7 8 9 10 6 C 0.000000 7 Cd 9.766110 0.000000 8 C 1.519740 10.913284 0.000000 9 Cd 9.273435 4.378773 10.176258 0.000000 10 O 2.450731 11.633296 1.234582 11.161389 0.000000 11 H 1.094039 10.188040 2.120493 10.009342 2.684269 12 Se 4.180196 6.542352 4.826671 6.529500 5.379445 13 O 3.733813 10.945826 4.172695 9.199384 5.310673 14 Se 6.184653 4.697741 7.594420 6.538605 8.273095 15 O 2.776878 11.596219 3.154825 10.625252 3.983613 16 Se 5.384529 6.466800 6.465173 4.576060 7.605851 17 O 2.419684 11.228582 1.390813 9.933696 2.299233 18 Se 8.892570 5.258099 9.444247 6.858693 9.739416 19 H 3.749948 12.388924 3.975897 11.252979 4.731765 20 Se 8.375520 6.850276 8.606715 5.258633 9.197677 21 H 3.286234 12.027756 1.972024 10.652749 2.405868 22 Cd 5.718576 7.153049 5.948221 5.648293 6.627439 23 S 2.822896 8.152063 4.247565 7.623559 5.271606 24 Cd 6.455524 5.676553 7.104844 7.171637 7.359289 25 Se 10.472598 2.705068 11.810431 5.244645 12.642170 26 H 2.185993 9.083319 2.864543 7.713408 4.076822 27 Se 9.974680 2.703414 11.084632 6.852985 11.556538 28 Se 8.997812 6.866088 9.569954 2.711826 10.593286 29 H 1.097722 8.947719 2.114020 8.732242 2.800689 30 Se 10.003219 5.269579 11.107079 2.708717 12.198141 31 Cd 7.594929 4.007732 8.772886 7.152083 9.200174 32 Cd 8.228081 4.006033 9.660491 5.647245 10.513568 33 Cd 7.797953 5.696301 9.025278 4.034380 10.138666 34 Cd 6.436995 7.211605 7.019409 4.021116 8.111220 35 Cd 10.305640 4.554997 11.114595 7.786509 11.394414 36 Cd 9.369195 7.774440 9.610198 4.556807 10.422949 37 Se 6.926201 6.402870 7.787307 8.963081 7.859464 38 Se 5.444913 8.982362 5.437805 6.398221 6.369376 39 Cd 9.465791 6.855690 10.200716 10.056509 10.178033 40 Se 11.643337 7.016580 12.348247 10.453658 12.384340 41 Cd 8.037375 10.057572 7.851978 6.847304 8.647557 42 Se 10.390154 10.444617 10.279451 7.012476 11.028993 43 Cd 11.283859 4.555540 12.565829 4.549933 13.566082 44 Se 8.311900 6.410864 9.742471 6.404333 10.756005 45 Se 12.943532 7.017148 14.297605 7.009053 15.336898 46 Cd 10.888738 6.855582 12.291355 6.855855 13.326244 11 12 13 14 15 11 H 0.000000 12 Se 4.918274 0.000000 13 O 4.108451 6.631577 0.000000 14 Se 6.234554 4.763054 7.749147 0.000000 15 O 2.588349 6.731877 2.298190 7.749904 0.000000 16 Se 6.006790 4.733320 4.798617 4.747694 6.174016 17 O 3.215757 5.211489 3.639319 8.252353 3.307592 18 Se 9.495745 4.779453 11.266665 6.711000 11.483021 19 H 3.535719 7.670141 2.401086 8.544511 0.983672 20 Se 9.333815 4.786845 9.593601 8.134809 10.525216 21 H 3.990509 5.849640 4.377843 9.165032 3.999762 22 Cd 6.712548 2.695236 7.084340 6.752142 7.860718 23 S 2.998937 4.517906 3.414287 4.401427 3.514854 24 Cd 6.941256 2.701777 9.222192 4.975850 9.103299 25 Se 10.728354 8.125490 11.065138 4.795447 11.780786 26 H 3.094850 4.043696 2.621924 6.174798 3.265291 27 Se 10.231893 6.705106 11.948268 4.795969 12.102471 28 Se 9.909847 6.714481 8.418514 8.151459 10.144035 29 H 1.767511 3.193427 4.572633 5.534140 3.842703 30 Se 10.564612 8.130609 9.245574 6.718003 10.783180 31 Cd 7.716755 4.968655 9.864533 2.695928 9.707249 32 Cd 8.354541 6.740788 8.786783 2.694436 9.307001 33 Cd 8.227358 6.803055 6.963051 4.997797 8.329205 34 Cd 7.354020 5.001942 5.791676 6.818119 7.465054 35 Cd 10.687587 6.519283 12.736698 6.528730 12.793141 36 Cd 10.387394 6.526948 9.507240 9.280219 10.965822 37 Se 6.986282 4.515296 10.021595 4.508014 9.397821 38 Se 6.520780 4.524092 5.397132 7.984761 6.724264 39 Cd 9.578784 6.535639 12.555294 6.536612 12.010729 40 Se 11.873392 8.210397 14.525518 8.219694 14.223325 41 Cd 9.124278 6.548839 7.740360 10.105621 9.233695 42 Se 11.472101 8.228057 10.139128 11.541618 11.704704 43 Cd 11.653762 9.268054 10.986770 6.533340 12.170878 44 Se 8.387857 7.973166 7.717464 4.521829 8.551993 45 Se 13.177862 11.527776 12.189489 8.229228 13.381481 46 Cd 11.014965 10.094340 10.075891 6.545410 11.110220 16 17 18 19 20 16 Se 0.000000 17 O 6.268383 0.000000 18 Se 8.056413 9.823975 0.000000 19 H 6.747308 3.948379 12.425626 0.000000 20 Se 6.642593 8.331354 4.415437 11.315643 0.000000 21 H 7.150120 0.984194 10.301322 4.514738 8.672871 22 Cd 4.921833 5.692278 5.153007 8.666577 2.694537 23 S 3.332229 4.610029 8.861209 4.267641 8.401634 24 Cd 6.715687 7.708595 2.696437 10.071658 5.174309 25 Se 6.643427 12.134026 7.853618 12.448204 9.058157 26 H 3.717138 2.591985 8.724443 4.028280 7.304616 27 Se 8.064746 11.685431 4.634838 12.979937 7.838717 28 Se 4.729089 8.981260 7.854214 10.679479 4.641336 29 H 5.214121 3.033134 7.837209 4.821740 7.618924 30 Se 4.716046 10.887966 9.078644 11.263369 7.863402 31 Cd 6.707384 9.533908 4.922887 10.599973 7.731823 32 Cd 4.931017 10.069276 7.991629 9.949191 8.946480 33 Cd 2.708219 8.922827 9.007549 8.791505 8.063974 34 Cd 2.704814 6.421543 7.762171 8.011742 4.926853 35 Cd 9.199061 11.697934 2.755252 13.737147 6.907684 36 Cd 6.470732 9.000762 6.903883 11.595132 2.749621 37 Se 7.927353 8.755411 4.749648 10.358026 7.903229 38 Se 4.532064 4.591721 7.895814 7.308834 4.742933 39 Cd 10.039637 11.112541 4.529873 12.977733 8.671874 40 Se 11.464183 13.122355 4.649893 15.192045 9.060342 41 Cd 6.532174 6.891845 8.664906 9.729485 4.522002 42 Se 8.186635 9.392192 9.064244 12.212264 4.653860 43 Cd 6.465834 12.610836 9.497027 12.696440 9.493405 44 Se 4.543201 9.945561 10.225031 8.958372 10.235844 45 Se 8.184666 14.345491 12.087983 13.766758 12.084465 46 Cd 6.541526 12.409937 11.528090 11.460487 11.536723 21 22 23 24 25 21 H 0.000000 22 Cd 6.121819 0.000000 23 S 5.593176 6.008750 0.000000 24 Cd 8.261712 4.393200 6.644957 0.000000 25 Se 13.033063 8.943745 8.278420 7.746929 0.000000 26 H 3.529846 4.684251 2.464009 6.686089 9.729238 27 Se 12.440669 7.988294 8.811981 4.925081 4.434307 28 Se 9.542322 4.920791 7.825304 8.022726 7.857345 29 H 3.834552 5.036627 2.963111 5.367776 9.845070 30 Se 11.712376 7.734758 7.744827 8.977968 4.638322 31 Cd 10.321615 6.971200 6.580861 3.661506 5.166245 32 Cd 11.016925 8.031132 5.855389 6.976302 2.697287 33 Cd 9.826109 7.032796 5.283089 8.108651 4.918403 34 Cd 7.060347 3.662963 5.391839 7.027710 8.048342 35 Cd 12.289865 7.506845 9.842883 4.071963 6.926589 36 Cd 9.347903 4.075543 8.974578 7.527387 9.484161 37 Se 9.377560 6.870195 6.984876 2.758471 7.905343 38 Se 4.953456 2.766385 5.716647 6.885498 10.226279 39 Cd 11.652206 8.394698 9.538906 4.021130 8.685098 40 Se 13.637353 9.516741 11.546547 5.524715 9.085904 41 Cd 7.007163 4.040451 8.299025 8.413451 11.521920 42 Se 9.497836 5.547829 10.430259 9.544279 12.074786 43 Cd 13.501762 9.471677 8.849762 9.492618 2.750791 44 Se 10.917811 8.973565 5.528113 8.977283 4.745243 45 Se 15.272301 11.870674 10.269739 11.890483 4.653995 46 Cd 13.365934 10.774151 8.120823 10.781053 4.521628 26 27 28 29 30 26 H 0.000000 27 Se 9.870924 0.000000 28 Se 7.110056 9.071659 0.000000 29 H 2.502386 9.026079 8.624578 0.000000 30 Se 8.401114 7.863296 4.444378 9.654177 0.000000 31 Cd 7.833695 2.698117 8.965410 6.674824 8.004573 32 Cd 7.653883 5.165267 7.746618 7.731605 4.923039 33 Cd 6.339399 7.768157 5.229776 7.587097 2.690475 34 Cd 4.453820 9.004345 2.688633 6.204897 5.198659 35 Cd 10.337863 2.753399 9.497866 9.242869 9.507864 36 Cd 7.746438 9.477201 2.759570 8.856350 6.935074 37 Se 7.769147 4.749778 10.223906 5.905265 10.218810 38 Se 3.716976 10.220933 4.752432 5.281850 7.920377 39 Cd 10.201030 4.531651 11.530002 8.410905 11.532851 40 Se 12.097514 4.655693 12.086131 10.561697 12.097659 41 Cd 6.349079 11.516768 4.522511 7.829201 8.689164 42 Se 8.707742 12.071070 4.644686 10.058169 9.084389 43 Cd 10.067888 6.924532 6.933173 10.833406 2.760077 44 Se 7.425686 7.911288 7.943599 8.166296 4.755641 45 Se 11.754811 9.083558 9.088870 12.641123 4.650410 46 Cd 9.841430 8.680333 8.712807 10.694852 4.537253 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.376660 0.000000 33 Cd 7.005919 3.656253 0.000000 34 Cd 8.099344 7.031524 4.489877 0.000000 35 Cd 4.075581 7.513992 9.521188 9.516468 0.000000 36 Cd 9.473207 9.475171 7.586298 4.065873 9.084931 37 Se 2.766395 6.860238 8.992680 9.003377 4.535220 38 Se 8.970708 8.972477 6.949071 2.755464 10.131052 39 Cd 4.035602 8.394322 10.803665 10.807485 3.329737 40 Se 5.539911 9.527275 11.915314 11.910983 2.681050 41 Cd 10.770616 10.771397 8.472278 4.000697 11.114351 42 Se 11.875726 11.874565 9.594771 5.506067 11.477020 43 Cd 7.517689 4.078830 4.058203 7.563555 9.108389 44 Se 6.872260 2.770017 2.747968 6.950641 10.140553 45 Se 9.532514 5.549800 5.499055 9.574913 11.498224 46 Cd 8.397639 4.040846 4.000187 8.469509 11.128440 36 37 38 39 40 36 Cd 0.000000 37 Se 10.130396 0.000000 38 Se 4.539289 9.030915 0.000000 39 Cd 11.115298 2.644648 10.896823 0.000000 40 Se 11.470108 5.018560 12.197297 2.546533 0.000000 41 Cd 3.327782 10.901276 2.646648 12.378602 13.263040 42 Se 2.682573 12.208555 5.021681 13.273795 13.698576 43 Cd 9.104894 10.132401 10.150799 11.129648 11.498242 44 Se 10.165738 9.021197 9.071225 10.896978 12.208957 45 Se 11.495407 12.205217 12.226025 13.284455 13.725903 46 Cd 11.150831 10.891381 10.937585 12.380577 13.280036 41 42 43 44 45 41 Cd 0.000000 42 Se 2.545399 0.000000 43 Cd 11.132885 11.490869 0.000000 44 Se 10.938616 12.239654 4.537763 0.000000 45 Se 13.289480 13.717862 2.681232 5.019190 0.000000 46 Cd 12.417417 13.305324 3.330191 2.645179 2.546059 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.205429 0.003730 2.515495 2 6 0 -3.156937 -1.844773 6.432114 3 34 0 0.596279 0.079099 -3.327154 4 6 0 -2.678555 -0.780978 5.454829 5 48 0 -1.176417 1.977925 -2.528830 6 6 0 -2.771425 0.671943 5.953932 7 48 0 2.915313 0.550283 -1.984777 8 6 0 -4.177999 1.140632 6.287839 9 48 0 -0.351110 -2.323170 -2.482179 10 8 0 -4.462519 2.198356 6.857452 11 1 0 -2.157172 0.823382 6.846501 12 34 0 -1.982404 2.047532 2.086214 13 8 0 -3.535176 -2.978981 6.123650 14 34 0 2.480498 0.497824 2.692504 15 8 0 -3.067590 -1.424581 7.750575 16 34 0 -1.060404 -2.594787 2.030409 17 8 0 -5.153115 0.266660 5.819137 18 34 0 -0.554584 4.494672 -1.762943 19 1 0 -3.337352 -2.143114 8.365838 20 34 0 -3.846486 1.601423 -2.300136 21 1 0 -6.056048 0.598905 6.026418 22 48 0 -3.822093 1.116658 0.350323 23 16 0 -0.845324 -1.177666 5.038607 24 48 0 -0.554776 4.003749 0.888429 25 34 0 4.634681 -1.369746 -1.163400 26 1 0 -3.242153 -0.918052 4.529538 27 34 0 3.789868 2.983230 -1.194607 28 34 0 -2.979507 -2.958160 -2.276480 29 1 0 -2.392685 1.345676 5.174425 30 34 0 1.178792 -4.416730 -1.698883 31 48 0 2.872134 2.794218 1.335585 32 48 0 3.701813 -1.502988 1.363923 33 48 0 1.018093 -3.950683 0.946043 34 48 0 -3.187642 -2.490918 0.363049 35 48 0 2.137255 5.038336 -1.986199 36 48 0 -4.640415 -0.909902 -3.089655 37 34 0 1.498453 4.893423 2.501467 38 34 0 -5.256443 -0.999827 1.406741 39 48 0 2.365072 6.768252 0.849756 40 34 0 2.940765 7.550348 -1.504332 41 48 0 -6.876184 -1.327924 -0.660513 42 34 0 -7.271552 -1.425996 -3.173106 43 48 0 3.880460 -3.901512 -1.930318 44 34 0 3.240849 -3.957703 2.561790 45 34 0 5.570767 -5.921011 -1.426841 46 48 0 4.754382 -5.379361 0.923170 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0093372 0.0091754 0.0067244 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5275.0247855534 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20046 LenP2D= 49504. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7530 S= 0.5015 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1384.39153797 A.U. after 16 cycles Convg = 0.7115D-08 -V/T = 2.1932 = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7531, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20046 LenP2D= 49504. 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 0.000391583 0.002363107 -0.003347540 2 6 -0.001472196 0.002346220 0.001857205 3 34 -0.000196855 0.000348452 -0.001610443 4 6 0.000143359 -0.000656182 0.000005036 5 48 -0.000186145 0.000048520 0.000463986 6 6 -0.000291947 -0.000239476 -0.001027338 7 48 0.000231746 -0.000313275 0.000396727 8 6 -0.000653516 -0.001820182 0.003154453 9 48 0.000197166 0.000041070 0.000404553 10 8 0.000940480 0.001260135 -0.001959757 11 1 0.000346323 -0.000062818 -0.000170552 12 34 -0.000421890 -0.000251311 0.000209643 13 8 0.000508771 -0.002649840 -0.000257089 14 34 0.000315950 -0.000514319 0.000671874 15 8 0.001088417 0.000925427 0.000070090 16 34 -0.000003290 -0.000024791 0.000278583 17 8 -0.000655813 0.001177951 -0.001005079 18 34 -0.000503588 -0.000387262 -0.000294698 19 1 0.000021494 -0.000080624 -0.000369162 20 34 -0.000520976 0.000320169 -0.000186097 21 1 0.000019267 -0.000392606 0.000175747 22 48 0.000492756 0.000237203 0.000763621 23 16 -0.000193977 -0.001064031 0.001763466 24 48 0.000267177 -0.000338008 0.000475605 25 34 0.000547564 -0.000150113 -0.000432196 26 1 -0.000154974 -0.000048829 0.000034306 27 34 -0.000302421 -0.000552019 -0.000409536 28 34 -0.000658073 0.000879526 -0.000021270 29 1 0.000371189 0.000224447 0.000108602 30 34 0.000941391 -0.000049630 -0.000251986 31 48 -0.000240229 -0.000028666 0.000483187 32 48 0.000273171 0.000433604 0.000410136 33 48 -0.000968773 -0.000161970 0.000259107 34 48 0.000568886 -0.000990924 -0.000057118 35 48 0.000297503 0.000418237 -0.000013760 36 48 0.000329869 -0.000442639 -0.000197296 37 34 0.000070868 0.000117475 0.000084683 38 34 -0.000356863 0.000178459 -0.000132898 39 48 -0.000040417 0.000013818 -0.000291823 40 34 -0.000247139 -0.000354130 0.000153611 41 48 0.000103835 -0.000070824 -0.000260733 42 34 -0.000231580 0.000349163 0.000247407 43 48 -0.000542303 0.000096081 0.000012183 44 34 0.000005976 -0.000119700 -0.000123373 45 34 0.000446188 -0.000068107 0.000197438 46 48 -0.000077965 0.000053211 -0.000261505 ------------------------------------------------------------------- Cartesian Forces: Max 0.003347540 RMS 0.000771763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002193515 RMS 0.000410363 Search for a local minimum. Step number 19 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 19 ITU= 0 -1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00303 0.00342 0.00481 0.00678 Eigenvalues --- 0.00783 0.00793 0.00824 0.01038 0.01094 Eigenvalues --- 0.01100 0.01143 0.01367 0.01444 0.01553 Eigenvalues --- 0.01582 0.01613 0.01897 0.02061 0.02137 Eigenvalues --- 0.02239 0.02846 0.03182 0.03315 0.03900 Eigenvalues --- 0.04172 0.04200 0.04388 0.04415 0.04453 Eigenvalues --- 0.04675 0.04800 0.04886 0.05017 0.05274 Eigenvalues --- 0.05406 0.05535 0.05592 0.05849 0.06104 Eigenvalues --- 0.06613 0.06981 0.07020 0.07271 0.07364 Eigenvalues --- 0.07374 0.07539 0.07647 0.07897 0.08080 Eigenvalues --- 0.08153 0.08404 0.08480 0.08517 0.08558 Eigenvalues --- 0.08620 0.08739 0.08778 0.08904 0.08925 Eigenvalues --- 0.08942 0.09027 0.09121 0.09267 0.09305 Eigenvalues --- 0.09326 0.09353 0.09442 0.09534 0.09674 Eigenvalues --- 0.09688 0.09704 0.09760 0.09831 0.09970 Eigenvalues --- 0.10136 0.10175 0.10199 0.10233 0.10289 Eigenvalues --- 0.10599 0.10684 0.10694 0.11006 0.11065 Eigenvalues --- 0.11374 0.11694 0.11764 0.12135 0.12204 Eigenvalues --- 0.12261 0.12431 0.12730 0.12950 0.13286 Eigenvalues --- 0.13381 0.13432 0.13652 0.14027 0.14920 Eigenvalues --- 0.14980 0.15107 0.15165 0.15220 0.15784 Eigenvalues --- 0.16034 0.16142 0.16741 0.16755 0.18082 Eigenvalues --- 0.18125 0.18921 0.20515 0.22274 0.24880 Eigenvalues --- 0.24925 0.25428 0.26601 0.27195 0.27269 Eigenvalues --- 0.28764 0.29142 0.36198 0.37202 0.37256 Eigenvalues --- 0.37372 0.41054 0.41582 0.54254 0.55321 Eigenvalues --- 0.56242 0.73175 RFO step: Lambda=-9.07236187D-04 EMin= 2.28918604D-03 Quartic linear search produced a step of 0.00756. Iteration 1 RMS(Cart)= 0.04585476 RMS(Int)= 0.00097198 Iteration 2 RMS(Cart)= 0.00185920 RMS(Int)= 0.00006702 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00006700 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.18180 -0.00027 0.00002 -0.00225 -0.00215 5.17965 R2 5.17166 -0.00037 0.00001 -0.00504 -0.00496 5.16670 R3 5.25010 0.00038 -0.00005 0.01783 0.01778 5.26788 R4 5.40186 -0.00208 0.00012 -0.02617 -0.02604 5.37581 R5 2.87561 -0.00132 0.00001 -0.00391 -0.00390 2.87171 R6 2.33337 0.00206 0.00003 0.00043 0.00047 2.33383 R7 2.62045 0.00077 0.00001 0.00052 0.00054 2.62098 R8 5.13551 -0.00081 -0.00009 -0.01053 -0.01061 5.12490 R9 5.14127 -0.00086 -0.00007 -0.01147 -0.01153 5.12974 R10 5.13450 -0.00074 -0.00006 -0.01090 -0.01095 5.12356 R11 2.90840 0.00032 0.00006 0.00088 0.00094 2.90935 R12 3.63070 -0.00016 -0.00009 0.00380 0.00371 3.63441 R13 2.06369 0.00000 0.00000 -0.00092 -0.00092 2.06278 R14 5.10830 -0.00041 -0.00008 -0.00282 -0.00290 5.10541 R15 5.11391 -0.00038 -0.00007 -0.00265 -0.00273 5.11118 R16 2.87189 -0.00054 0.00001 -0.00167 -0.00166 2.87024 R17 2.06743 -0.00007 -0.00001 0.00014 0.00014 2.06757 R18 2.07439 0.00032 0.00001 0.00057 0.00058 2.07497 R19 5.11184 -0.00049 -0.00009 -0.00288 -0.00298 5.10886 R20 5.10871 -0.00043 -0.00007 -0.00414 -0.00421 5.10450 R21 2.33302 0.00219 0.00007 0.00048 0.00055 2.33357 R22 2.62826 -0.00081 -0.00003 -0.00147 -0.00150 2.62675 R23 5.12461 -0.00056 -0.00009 -0.00087 -0.00098 5.12363 R24 5.11873 -0.00054 -0.00010 -0.00050 -0.00062 5.11811 R25 5.09326 -0.00009 0.00004 -0.00066 -0.00061 5.09265 R26 5.10562 0.00002 0.00003 -0.00088 -0.00088 5.10474 R27 5.09457 -0.00016 -0.00001 -0.00043 -0.00046 5.09410 R28 5.09175 -0.00024 0.00001 -0.00100 -0.00098 5.09076 R29 1.85887 0.00030 0.00001 0.00004 0.00005 1.85892 R30 5.11779 0.00034 0.00003 0.00013 0.00020 5.11799 R31 5.11136 0.00028 0.00001 0.00049 0.00052 5.11188 R32 1.85986 0.00008 0.00000 0.00036 0.00036 1.86022 R33 5.09553 -0.00022 -0.00006 -0.00151 -0.00159 5.09394 R34 5.20667 -0.00005 -0.00010 0.00522 0.00511 5.21178 R35 5.09194 -0.00061 -0.00006 -0.00273 -0.00278 5.08916 R36 5.19603 -0.00002 -0.00011 0.00546 0.00533 5.20136 R37 5.22771 0.00039 -0.00006 0.00380 0.00375 5.23146 R38 5.21275 0.00014 -0.00008 0.00347 0.00334 5.21609 R39 5.09713 -0.00052 -0.00006 -0.00284 -0.00289 5.09425 R40 5.19824 -0.00001 -0.00009 0.00416 0.00406 5.20230 R41 5.09870 -0.00031 -0.00007 -0.00226 -0.00233 5.09637 R42 5.20317 -0.00005 -0.00011 0.00545 0.00533 5.20850 R43 5.08078 -0.00038 -0.00007 -0.00341 -0.00345 5.07733 R44 5.21483 0.00010 -0.00011 0.00681 0.00667 5.22150 R45 5.08426 -0.00031 -0.00005 -0.00313 -0.00317 5.08109 R46 5.21579 0.00010 -0.00009 0.00614 0.00602 5.22181 R47 5.22773 0.00009 -0.00006 0.00240 0.00228 5.23001 R48 5.23457 0.00039 -0.00009 0.00591 0.00584 5.24042 R49 5.19291 -0.00011 -0.00009 0.00181 0.00174 5.19465 R50 5.20707 -0.00026 -0.00004 -0.00188 -0.00191 5.20516 R51 6.29229 0.00005 0.00013 -0.00783 -0.00770 6.28459 R52 5.06645 -0.00042 -0.00003 -0.00423 -0.00427 5.06218 R53 6.28860 0.00013 0.00013 -0.00530 -0.00519 6.28341 R54 5.06933 -0.00045 -0.00004 -0.00408 -0.00412 5.06521 R55 4.99766 -0.00015 0.00002 -0.00354 -0.00352 4.99414 R56 5.00144 0.00006 0.00004 -0.00274 -0.00271 4.99873 R57 4.81225 0.00011 0.00001 0.00150 0.00150 4.81375 R58 4.81011 0.00011 0.00001 0.00081 0.00081 4.81092 R59 5.06679 -0.00045 -0.00005 -0.00380 -0.00385 5.06295 R60 6.29315 0.00009 0.00011 -0.00572 -0.00562 6.28753 R61 4.99866 -0.00002 0.00004 -0.00260 -0.00257 4.99609 R62 4.81136 0.00015 0.00002 0.00114 0.00116 4.81252 A1 2.10780 0.00014 0.00001 0.00282 0.00249 2.11029 A2 2.06050 -0.00016 0.00003 -0.00580 -0.00588 2.05463 A3 1.87670 0.00059 -0.00009 0.01992 0.01934 1.89604 A4 2.07394 -0.00008 0.00004 -0.00632 -0.00636 2.06759 A5 1.81030 0.00109 -0.00014 0.02903 0.02844 1.83875 A6 1.26471 -0.00165 0.00003 -0.02710 -0.02680 1.23792 A7 2.18708 0.00102 0.00000 0.00193 0.00192 2.18900 A8 1.95902 -0.00197 0.00001 -0.00301 -0.00301 1.95600 A9 2.13602 0.00101 0.00000 0.00144 0.00143 2.13745 A10 1.86509 0.00006 0.00001 0.00671 0.00663 1.87172 A11 1.87440 0.00017 0.00001 0.00801 0.00795 1.88235 A12 1.87223 0.00018 0.00001 0.00784 0.00778 1.88001 A13 2.01830 -0.00167 0.00001 -0.00630 -0.00630 2.01200 A14 1.87000 0.00044 0.00005 -0.00389 -0.00385 1.86614 A15 1.86938 0.00037 -0.00004 0.00036 0.00034 1.86971 A16 1.89942 0.00067 0.00001 -0.00021 -0.00024 1.89918 A17 1.94134 0.00042 -0.00004 0.00653 0.00649 1.94783 A18 1.85768 -0.00012 0.00002 0.00397 0.00399 1.86166 A19 2.19407 0.00010 -0.00002 0.00146 0.00138 2.19546 A20 2.17879 -0.00005 -0.00002 0.00026 0.00017 2.17895 A21 1.90981 -0.00005 0.00005 -0.00237 -0.00240 1.90740 A22 2.00230 -0.00104 0.00004 -0.00160 -0.00157 2.00073 A23 1.94053 0.00052 0.00004 -0.00162 -0.00159 1.93894 A24 1.90530 0.00049 0.00003 0.00300 0.00303 1.90833 A25 1.87308 -0.00013 -0.00007 -0.00249 -0.00257 1.87051 A26 1.86092 0.00036 -0.00002 0.00376 0.00374 1.86466 A27 1.87619 -0.00018 -0.00002 -0.00087 -0.00088 1.87531 A28 2.17569 0.00001 -0.00002 0.00090 0.00082 2.17651 A29 2.18441 0.00014 -0.00002 0.00172 0.00165 2.18606 A30 1.92240 -0.00015 0.00005 -0.00332 -0.00334 1.91906 A31 2.18816 0.00018 0.00002 -0.00134 -0.00137 2.18680 A32 1.96175 -0.00058 -0.00002 0.00140 0.00134 1.96308 A33 2.13209 0.00046 0.00001 0.00072 0.00068 2.13277 A34 2.17556 0.00013 -0.00002 0.00112 0.00108 2.17664 A35 2.18504 0.00003 -0.00002 -0.00021 -0.00024 2.18480 A36 1.92252 -0.00015 0.00005 -0.00108 -0.00111 1.92141 A37 1.86057 0.00017 -0.00005 0.00462 0.00453 1.86510 A38 1.84071 -0.00004 -0.00004 0.00170 0.00182 1.84253 A39 1.90203 -0.00023 0.00000 -0.00356 -0.00362 1.89842 A40 1.83776 0.00002 -0.00004 0.00228 0.00240 1.84016 A41 1.85345 0.00014 -0.00006 0.00528 0.00517 1.85862 A42 1.89494 -0.00011 0.00001 -0.00230 -0.00235 1.89259 A43 1.93445 0.00032 0.00003 0.00007 0.00010 1.93455 A44 1.87759 0.00011 -0.00006 0.01261 0.01243 1.89002 A45 1.88993 0.00013 -0.00005 0.01216 0.01199 1.90192 A46 1.95627 0.00012 -0.00002 0.00610 0.00589 1.96216 A47 1.93919 0.00074 0.00003 0.00387 0.00390 1.94309 A48 1.68008 0.00009 -0.00007 0.00726 0.00720 1.68728 A49 1.96654 -0.00001 0.00000 0.00040 0.00039 1.96693 A50 1.68672 0.00000 0.00000 0.00023 0.00021 1.68694 A51 1.67018 -0.00008 -0.00007 0.00509 0.00503 1.67522 A52 1.96893 0.00006 0.00000 0.00234 0.00234 1.97126 A53 1.69183 0.00003 0.00001 0.00051 0.00051 1.69234 A54 2.18654 0.00026 -0.00001 0.00315 0.00315 2.18969 A55 1.95217 -0.00029 -0.00004 -0.00004 -0.00009 1.95208 A56 2.10433 0.00004 0.00005 -0.00231 -0.00226 2.10207 A57 1.89598 -0.00088 -0.00004 -0.00074 -0.00078 1.89520 A58 2.17461 -0.00006 0.00000 0.00092 0.00094 2.17555 A59 1.94721 0.00003 -0.00006 0.00129 0.00119 1.94840 A60 2.11322 0.00000 0.00005 -0.00251 -0.00243 2.11079 A61 1.67071 -0.00001 -0.00007 0.00608 0.00601 1.67672 A62 1.97615 -0.00002 0.00000 0.00107 0.00106 1.97721 A63 1.69203 0.00008 0.00000 0.00140 0.00140 1.69343 A64 1.67198 0.00012 -0.00008 0.00705 0.00698 1.67897 A65 1.97525 -0.00004 0.00000 0.00057 0.00055 1.97580 A66 1.68881 -0.00003 0.00001 -0.00019 -0.00020 1.68861 A67 1.67982 0.00015 -0.00008 0.00725 0.00717 1.68699 A68 1.96839 -0.00009 0.00000 0.00126 0.00124 1.96963 A69 1.68475 -0.00015 0.00001 -0.00262 -0.00260 1.68216 A70 1.68773 0.00016 -0.00008 0.00677 0.00669 1.69442 A71 1.96528 -0.00005 0.00000 0.00155 0.00152 1.96680 A72 1.67957 -0.00014 0.00001 -0.00196 -0.00193 1.67764 A73 2.19085 -0.00013 0.00000 0.00014 0.00017 2.19102 A74 1.94133 0.00004 -0.00005 0.00133 0.00124 1.94257 A75 2.10709 0.00006 0.00005 -0.00175 -0.00168 2.10541 A76 2.19210 0.00010 0.00000 0.00089 0.00090 2.19300 A77 1.94915 -0.00006 -0.00005 0.00303 0.00296 1.95211 A78 2.10194 -0.00005 0.00005 -0.00331 -0.00326 2.09868 A79 2.12490 -0.00030 0.00001 -0.00728 -0.00722 2.11768 A80 1.96779 0.00000 -0.00006 0.00118 0.00104 1.96883 A81 2.12854 0.00023 0.00005 0.00168 0.00169 2.13022 A82 2.13842 -0.00030 0.00002 -0.00828 -0.00820 2.13022 A83 1.95818 -0.00006 -0.00005 0.00052 0.00037 1.95854 A84 2.12236 0.00029 0.00004 0.00300 0.00300 2.12535 A85 1.99964 -0.00012 0.00004 -0.00381 -0.00381 1.99583 A86 1.67131 0.00007 -0.00003 0.00183 0.00181 1.67312 A87 2.05231 0.00014 -0.00003 0.00320 0.00319 2.05549 A88 1.67282 0.00005 -0.00003 0.00194 0.00192 1.67474 A89 2.05757 0.00003 -0.00004 0.00265 0.00263 2.06020 A90 2.00371 -0.00004 0.00003 -0.00343 -0.00342 2.00029 A91 1.67008 0.00003 -0.00003 0.00092 0.00090 1.67098 A92 2.05765 0.00006 -0.00003 0.00264 0.00263 2.06028 A93 1.66698 0.00007 -0.00003 0.00355 0.00352 1.67050 A94 2.04508 0.00004 -0.00004 0.00306 0.00303 2.04811 A95 1.44892 -0.00006 0.00001 0.00038 0.00034 1.44926 A96 1.67835 0.00005 -0.00005 0.00256 0.00252 1.68086 A97 1.68304 -0.00001 -0.00004 0.00228 0.00225 1.68530 A98 1.45059 0.00002 0.00000 0.00249 0.00248 1.45307 A99 1.68493 -0.00002 -0.00005 0.00202 0.00198 1.68690 A100 1.66750 -0.00011 -0.00004 -0.00012 -0.00014 1.66736 A101 1.71248 -0.00004 0.00001 -0.00064 -0.00064 1.71183 A102 2.62429 -0.00014 -0.00002 -0.00050 -0.00053 2.62376 A103 1.71471 -0.00007 0.00000 -0.00096 -0.00096 1.71375 A104 2.62773 -0.00019 -0.00002 -0.00112 -0.00115 2.62658 A105 2.00073 -0.00006 0.00004 -0.00354 -0.00353 1.99720 A106 2.05785 0.00008 -0.00004 0.00346 0.00344 2.06129 A107 1.66855 0.00001 -0.00003 0.00104 0.00102 1.66957 A108 2.04962 0.00004 -0.00003 0.00211 0.00209 2.05171 A109 1.67316 0.00008 -0.00003 0.00297 0.00294 1.67610 A110 1.44857 0.00000 0.00002 0.00123 0.00124 1.44981 A111 1.68421 0.00004 -0.00004 0.00256 0.00252 1.68673 A112 1.67092 -0.00010 -0.00005 -0.00001 -0.00003 1.67089 A113 1.71342 -0.00006 0.00000 -0.00059 -0.00059 1.71282 A114 2.62515 -0.00017 -0.00002 -0.00067 -0.00070 2.62445 D1 2.43774 -0.00042 0.00011 -0.01520 -0.01513 2.42262 D2 0.41736 -0.00021 0.00015 -0.01402 -0.01392 0.40344 D3 -0.39688 -0.00001 -0.00015 0.01988 0.01966 -0.37722 D4 -2.41727 0.00020 -0.00011 0.02105 0.02087 -2.39640 D5 -1.77677 0.00165 -0.00015 0.04283 0.04273 -1.73404 D6 2.48603 0.00186 -0.00010 0.04400 0.04394 2.52997 D7 -0.42669 0.00022 -0.00015 0.01418 0.01408 -0.41261 D8 -2.43453 0.00027 -0.00011 0.01345 0.01338 -2.42115 D9 2.40562 -0.00021 0.00011 -0.02105 -0.02086 2.38476 D10 0.39777 -0.00016 0.00015 -0.02179 -0.02156 0.37622 D11 -2.52823 -0.00156 0.00008 -0.03819 -0.03827 -2.56650 D12 1.74711 -0.00151 0.00011 -0.03893 -0.03897 1.70814 D13 2.48390 -0.00001 0.00009 -0.00567 -0.00541 2.47849 D14 0.36618 -0.00030 0.00017 -0.02725 -0.02708 0.33910 D15 -0.35680 0.00035 -0.00016 0.02707 0.02691 -0.32989 D16 -2.47452 0.00006 -0.00008 0.00548 0.00524 -2.46928 D17 -2.03787 -0.00009 0.00000 0.00553 0.00560 -2.03228 D18 2.12759 -0.00038 0.00008 -0.01605 -0.01607 2.11152 D19 0.39354 -0.00071 -0.00038 -0.06106 -0.06191 0.33163 D20 2.64507 0.00045 -0.00051 -0.02879 -0.02876 2.61630 D21 -1.60796 -0.00008 -0.00043 -0.04534 -0.04582 -1.65378 D22 2.74851 -0.00109 -0.00033 -0.05736 -0.05769 2.69081 D23 -1.41388 -0.00099 -0.00028 -0.06469 -0.06495 -1.47883 D24 0.57364 -0.00075 -0.00025 -0.06179 -0.06204 0.51160 D25 -0.44184 0.00021 -0.00013 -0.04910 -0.04923 -0.49107 D26 1.67897 0.00031 -0.00008 -0.05643 -0.05649 1.62248 D27 -2.61670 0.00055 -0.00005 -0.05353 -0.05358 -2.67028 D28 -3.09033 -0.00075 -0.00024 -0.00143 -0.00167 -3.09200 D29 0.00415 0.00050 -0.00004 0.00657 0.00653 0.01068 D30 0.54017 -0.00025 0.00008 -0.02036 -0.02031 0.51986 D31 -2.56316 -0.00017 -0.00009 0.00385 0.00374 -2.55942 D32 2.54447 0.00006 0.00010 -0.00424 -0.00411 2.54035 D33 -0.55886 0.00013 -0.00007 0.01997 0.01994 -0.53893 D34 2.55683 0.00019 0.00009 -0.00304 -0.00294 2.55390 D35 -0.54103 0.00023 -0.00007 0.01942 0.01938 -0.52166 D36 0.55108 -0.00011 0.00008 -0.01925 -0.01922 0.53186 D37 -2.54679 -0.00007 -0.00009 0.00321 0.00310 -2.54369 D38 0.57003 -0.00016 0.00007 -0.01736 -0.01732 0.55270 D39 -2.55904 -0.00012 -0.00010 0.00079 0.00067 -2.55837 D40 2.56956 0.00007 0.00009 -0.00192 -0.00181 2.56775 D41 -0.55951 0.00011 -0.00008 0.01624 0.01618 -0.54333 D42 -1.06403 0.00052 -0.00030 0.02322 0.02292 -1.04111 D43 1.06530 -0.00002 -0.00034 0.01744 0.01711 1.08241 D44 3.13230 0.00039 -0.00032 0.01727 0.01696 -3.13393 D45 3.11421 0.00057 -0.00038 0.03272 0.03234 -3.13663 D46 -1.03964 0.00003 -0.00042 0.02694 0.02653 -1.01311 D47 1.02736 0.00044 -0.00040 0.02677 0.02638 1.05374 D48 1.07306 0.00007 -0.00039 0.02421 0.02382 1.09688 D49 -3.08078 -0.00047 -0.00042 0.01843 0.01801 -3.06278 D50 -1.01379 -0.00006 -0.00040 0.01827 0.01786 -0.99593 D51 2.73590 0.00048 -0.00037 0.00267 0.00230 2.73819 D52 -1.35332 -0.00087 -0.00033 -0.00769 -0.00802 -1.36133 D53 0.74050 -0.00009 -0.00036 0.00218 0.00183 0.74232 D54 -1.69254 0.00013 -0.00005 0.01245 0.01241 -1.68013 D55 0.05106 0.00017 -0.00008 0.01600 0.01592 0.06698 D56 1.41575 0.00007 0.00010 -0.00858 -0.00846 1.40729 D57 -3.12383 0.00011 0.00007 -0.00504 -0.00496 -3.12879 D58 1.69437 -0.00001 0.00004 -0.01214 -0.01208 1.68228 D59 -0.05089 -0.00002 0.00006 -0.01537 -0.01531 -0.06620 D60 -1.41429 0.00006 -0.00010 0.00865 0.00852 -1.40577 D61 3.12365 0.00004 -0.00008 0.00541 0.00529 3.12893 D62 2.97338 -0.00067 -0.00004 0.00256 0.00252 2.97591 D63 -0.21992 0.00049 0.00006 0.01949 0.01954 -0.20038 D64 0.80782 -0.00053 -0.00006 0.00767 0.00762 0.81544 D65 -2.38548 0.00063 0.00004 0.02460 0.02463 -2.36085 D66 -1.19839 -0.00044 0.00000 0.00805 0.00806 -1.19034 D67 1.89149 0.00072 0.00010 0.02498 0.02507 1.91656 D68 -1.69603 0.00001 -0.00004 0.01203 0.01198 -1.68405 D69 0.05095 0.00010 -0.00007 0.01652 0.01645 0.06741 D70 1.40748 -0.00001 0.00010 -0.00744 -0.00731 1.40018 D71 -3.12872 0.00007 0.00007 -0.00294 -0.00283 -3.13155 D72 1.69711 -0.00013 0.00004 -0.01147 -0.01144 1.68567 D73 -0.04674 -0.00015 0.00007 -0.01456 -0.01449 -0.06123 D74 -1.40618 -0.00010 -0.00010 0.00813 0.00800 -1.39818 D75 3.13316 -0.00012 -0.00008 0.00505 0.00495 3.13811 D76 -3.11773 -0.00043 0.00013 -0.00191 -0.00178 -3.11951 D77 -0.02594 0.00068 0.00022 0.01433 0.01456 -0.01138 D78 -1.71410 0.00024 -0.00004 0.01019 0.01012 -1.70398 D79 0.02756 0.00013 -0.00007 0.01077 0.01069 0.03826 D80 1.41659 0.00021 0.00011 -0.00561 -0.00553 1.41105 D81 -3.12494 0.00009 0.00008 -0.00504 -0.00496 -3.12990 D82 1.70197 -0.00019 0.00004 -0.00912 -0.00903 1.69294 D83 -0.03692 -0.00010 0.00007 -0.01025 -0.01017 -0.04709 D84 -1.42865 -0.00015 -0.00010 0.00678 0.00670 -1.42194 D85 3.11565 -0.00006 -0.00008 0.00564 0.00556 3.12121 D86 -1.73635 0.00018 0.00006 -0.00517 -0.00521 -1.74155 D87 1.10388 0.00017 0.00006 -0.00272 -0.00275 1.10113 D88 0.24246 0.00011 -0.00001 -0.00256 -0.00254 0.23992 D89 3.08269 0.00010 -0.00002 -0.00011 -0.00008 3.08260 D90 1.74587 0.00002 -0.00007 0.00600 0.00589 1.75177 D91 -1.06849 0.00009 -0.00007 0.00749 0.00736 -1.06113 D92 -0.24590 -0.00005 0.00001 0.00146 0.00142 -0.24448 D93 -3.06027 0.00002 0.00001 0.00294 0.00289 -3.05738 D94 -1.74043 -0.00006 0.00006 -0.00647 -0.00637 -1.74680 D95 1.08651 -0.00011 0.00006 -0.00772 -0.00760 1.07891 D96 0.23853 0.00006 -0.00002 -0.00034 -0.00033 0.23819 D97 3.06546 0.00001 -0.00002 -0.00159 -0.00157 3.06390 D98 1.73209 -0.00009 -0.00005 0.00576 0.00581 1.73790 D99 -1.10806 -0.00005 -0.00005 0.00408 0.00411 -1.10394 D100 -0.23649 -0.00013 0.00002 0.00162 0.00161 -0.23488 D101 -3.07664 -0.00009 0.00002 -0.00006 -0.00008 -3.07672 D102 -1.76491 -0.00013 0.00007 -0.00889 -0.00893 -1.77384 D103 1.01219 -0.00029 0.00008 -0.02081 -0.02080 0.99139 D104 0.31078 0.00017 -0.00004 0.01768 0.01765 0.32843 D105 3.08788 0.00001 -0.00003 0.00576 0.00578 3.09366 D106 1.74842 0.00018 -0.00007 0.01025 0.01028 1.75869 D107 -1.02051 0.00031 -0.00010 0.02260 0.02254 -0.99797 D108 -0.31999 -0.00011 0.00004 -0.01674 -0.01671 -0.33669 D109 -3.08891 0.00002 0.00001 -0.00439 -0.00445 -3.09336 D110 -0.46338 0.00002 0.00001 0.00002 0.00004 -0.46333 D111 2.32170 -0.00006 -0.00001 -0.00085 -0.00085 2.32086 D112 -2.44919 0.00001 0.00002 -0.00170 -0.00167 -2.45086 D113 0.33589 -0.00006 0.00000 -0.00257 -0.00256 0.33333 D114 -0.71129 0.00003 0.00005 -0.00482 -0.00477 -0.71605 D115 -2.44143 -0.00004 0.00009 -0.00719 -0.00710 -2.44852 D116 3.04100 -0.00007 0.00011 -0.00886 -0.00875 3.03224 D117 1.02796 0.00013 -0.00003 0.00334 0.00332 1.03128 D118 -0.70218 0.00006 0.00001 0.00098 0.00099 -0.70119 D119 -1.50294 0.00003 0.00004 -0.00070 -0.00066 -1.50361 D120 0.46955 -0.00007 -0.00001 0.00205 0.00204 0.47160 D121 -2.34634 -0.00002 0.00002 -0.00106 -0.00105 -2.34740 D122 2.45691 -0.00002 -0.00002 0.00543 0.00541 2.46232 D123 -0.35899 0.00003 0.00000 0.00231 0.00232 -0.35667 D124 0.72137 -0.00014 -0.00004 0.00205 0.00203 0.72340 D125 2.44511 -0.00005 -0.00008 0.00586 0.00579 2.45090 D126 -3.04019 -0.00003 -0.00010 0.00661 0.00653 -3.03366 D127 -1.00971 -0.00008 0.00003 -0.00423 -0.00420 -1.01391 D128 0.71403 0.00001 -0.00001 -0.00042 -0.00043 0.71360 D129 1.51192 0.00003 -0.00003 0.00033 0.00030 1.51222 D130 -1.53064 -0.00020 -0.00004 -0.00527 -0.00529 -1.53593 D131 3.09761 -0.00009 -0.00001 -0.00518 -0.00519 3.09241 D132 1.32568 -0.00016 -0.00006 -0.00191 -0.00194 1.32373 D133 -0.32926 -0.00005 -0.00002 -0.00182 -0.00185 -0.33111 D134 1.51062 -0.00003 0.00005 -0.00165 -0.00161 1.50902 D135 -3.10132 -0.00005 0.00002 0.00041 0.00042 -3.10089 D136 -1.31690 0.00005 0.00006 -0.00093 -0.00089 -1.31780 D137 0.35434 0.00003 0.00003 0.00114 0.00114 0.35548 D138 -0.46402 0.00002 0.00000 -0.00209 -0.00209 -0.46611 D139 2.35185 -0.00002 -0.00002 0.00080 0.00079 2.35264 D140 -2.45888 0.00003 0.00001 -0.00450 -0.00449 -2.46337 D141 0.35700 -0.00001 0.00000 -0.00161 -0.00162 0.35538 D142 -0.71898 0.00004 0.00005 -0.00412 -0.00409 -0.72306 D143 3.03825 -0.00006 0.00010 -0.00796 -0.00786 3.03039 D144 -2.44836 -0.00004 0.00009 -0.00732 -0.00723 -2.45559 D145 1.01415 0.00006 -0.00003 0.00344 0.00341 1.01756 D146 -1.51180 -0.00004 0.00002 -0.00039 -0.00037 -1.51217 D147 -0.71523 -0.00002 0.00001 0.00025 0.00027 -0.71496 D148 0.46100 0.00005 0.00000 0.00007 0.00006 0.46106 D149 -2.33835 0.00012 0.00001 0.00089 0.00088 -2.33747 D150 2.45463 0.00003 -0.00001 0.00186 0.00183 2.45646 D151 -0.34471 0.00010 0.00000 0.00267 0.00265 -0.34206 D152 0.71085 -0.00004 -0.00005 0.00434 0.00428 0.71513 D153 2.44003 0.00005 -0.00009 0.00663 0.00654 2.44657 D154 -3.04338 0.00010 -0.00011 0.00858 0.00848 -3.03490 D155 -1.02206 -0.00015 0.00003 -0.00348 -0.00345 -1.02551 D156 0.70712 -0.00006 -0.00001 -0.00118 -0.00119 0.70593 D157 1.50690 -0.00001 -0.00003 0.00077 0.00074 1.50765 D158 -0.42092 -0.00008 -0.00001 0.00782 0.00776 -0.41316 D159 2.31371 -0.00031 0.00001 -0.00649 -0.00652 2.30719 D160 -2.40824 0.00001 0.00000 0.00573 0.00570 -2.40254 D161 0.32638 -0.00022 0.00002 -0.00859 -0.00858 0.31781 D162 -0.71059 0.00011 0.00004 0.00033 0.00037 -0.71022 D163 -2.43630 0.00005 0.00008 -0.00182 -0.00174 -2.43803 D164 3.04630 -0.00001 0.00010 -0.00406 -0.00396 3.04234 D165 1.02784 0.00020 -0.00004 0.00738 0.00734 1.03518 D166 -0.69787 0.00014 0.00000 0.00523 0.00523 -0.69264 D167 -1.49845 0.00008 0.00002 0.00299 0.00300 -1.49545 D168 0.43465 -0.00002 0.00001 -0.00933 -0.00927 0.42538 D169 -2.30906 0.00023 0.00002 0.00404 0.00408 -2.30498 D170 2.41925 -0.00006 -0.00001 -0.00694 -0.00691 2.41234 D171 -0.32445 0.00018 0.00000 0.00643 0.00644 -0.31801 D172 0.71061 -0.00004 -0.00005 0.00120 0.00115 0.71176 D173 -3.04358 0.00007 -0.00011 0.00552 0.00542 -3.03816 D174 2.43707 -0.00001 -0.00009 0.00315 0.00307 2.44014 D175 -1.03364 -0.00015 0.00003 -0.00566 -0.00563 -1.03927 D176 1.49536 -0.00004 -0.00003 -0.00133 -0.00136 1.49400 D177 0.69282 -0.00011 -0.00001 -0.00370 -0.00371 0.68911 D178 -1.52267 0.00005 -0.00006 0.00209 0.00204 -1.52063 D179 3.09455 0.00000 -0.00001 -0.00029 -0.00029 3.09426 D180 1.32154 -0.00004 -0.00006 0.00126 0.00123 1.32277 D181 -0.34442 -0.00009 -0.00002 -0.00111 -0.00111 -0.34552 D182 1.53438 0.00011 0.00005 0.00313 0.00316 1.53755 D183 -3.09052 0.00000 0.00001 0.00295 0.00298 -3.08754 D184 -1.32343 0.00011 0.00006 0.00079 0.00084 -1.32259 D185 0.33485 0.00001 0.00002 0.00062 0.00065 0.33550 D186 -1.46609 0.00017 -0.00006 0.01228 0.01220 -1.45389 D187 -3.13932 0.00012 -0.00003 0.00958 0.00954 -3.12979 D188 1.31014 -0.00012 -0.00006 -0.00180 -0.00188 1.30826 D189 -0.36309 -0.00017 -0.00003 -0.00450 -0.00454 -0.36763 D190 1.46432 -0.00005 0.00007 -0.01098 -0.01090 1.45342 D191 3.13883 -0.00006 0.00003 -0.00872 -0.00868 3.13015 D192 -1.30851 0.00022 0.00005 0.00397 0.00404 -1.30447 D193 0.36600 0.00021 0.00000 0.00624 0.00626 0.37227 D194 1.00888 -0.00008 0.00002 -0.00160 -0.00159 1.00729 D195 -1.00689 0.00002 -0.00001 0.00168 0.00168 -1.00521 D196 -1.00441 0.00002 -0.00002 0.00063 0.00061 -1.00380 D197 1.01438 -0.00001 0.00001 -0.00216 -0.00217 1.01221 D198 -0.73267 0.00005 -0.00001 -0.00052 -0.00050 -0.73318 D199 -0.72955 -0.00001 -0.00003 -0.00129 -0.00129 -0.73084 D200 0.72701 0.00000 0.00000 0.00034 0.00031 0.72732 D201 0.73013 -0.00007 -0.00003 -0.00042 -0.00047 0.72966 D202 0.71946 -0.00002 0.00001 0.00136 0.00136 0.72082 D203 0.72318 0.00004 0.00003 0.00417 0.00419 0.72737 D204 -0.74096 -0.00003 0.00001 -0.00132 -0.00130 -0.74226 D205 -0.73724 0.00003 0.00003 0.00150 0.00153 -0.73571 D206 1.00951 -0.00005 0.00001 -0.00148 -0.00147 1.00804 D207 -1.00698 -0.00001 -0.00002 0.00149 0.00149 -1.00549 D208 -0.72489 0.00003 0.00000 -0.00045 -0.00045 -0.72534 D209 -0.73975 -0.00001 0.00002 -0.00345 -0.00343 -0.74318 D210 0.73379 0.00002 0.00001 0.00102 0.00102 0.73481 D211 0.71893 -0.00002 0.00004 -0.00199 -0.00195 0.71697 Item Value Threshold Converged? Maximum Force 0.002194 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.278606 0.001800 NO RMS Displacement 0.046236 0.001200 NO Predicted change in Energy=-4.849550D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.921993 0.784190 -3.995389 2 6 0 -5.060020 -1.359937 -8.758451 3 34 0 -4.562983 -0.450882 1.779421 4 6 0 -4.407888 -0.602735 -7.613600 5 48 0 -2.103253 -0.269032 0.651822 6 6 0 -3.364486 0.449476 -8.031220 7 48 0 -5.822998 1.914381 1.347417 8 6 0 -2.186704 -0.103224 -8.814993 9 48 0 -5.942999 -2.374346 0.457749 10 8 0 -1.328284 0.575947 -9.386616 11 1 0 -3.819690 1.234305 -8.642700 12 34 0 -2.184082 0.660317 -3.959115 13 8 0 -5.547356 -2.492159 -8.682113 14 34 0 -6.235999 3.049320 -3.209333 15 8 0 -5.099585 -0.609368 -9.924105 16 34 0 -6.328548 -1.622281 -4.033290 17 8 0 -2.138599 -1.492234 -8.793014 18 34 0 -0.658429 1.996226 0.368829 19 1 0 -5.564782 -1.098465 -10.639676 20 34 0 -0.771758 -2.326646 -0.492232 21 1 0 -1.358607 -1.831394 -9.288591 22 48 0 -1.524249 -1.777613 -3.019074 23 16 0 -5.819994 0.274003 -6.646040 24 48 0 -1.397624 2.524275 -2.169081 25 34 0 -8.481215 2.190271 0.939223 26 1 0 -3.980634 -1.346438 -6.938402 27 34 0 -4.601289 4.312515 1.117646 28 34 0 -4.829535 -4.573083 -0.672276 29 1 0 -2.952246 0.929003 -7.133568 30 34 0 -8.614672 -2.352060 0.013878 31 48 0 -4.523433 4.342533 -1.577945 32 48 0 -8.352587 2.239136 -1.753022 33 48 0 -8.528394 -1.345566 -2.477938 34 48 0 -4.701260 -3.605661 -3.175586 35 48 0 -1.877366 4.186554 1.519039 36 48 0 -2.101347 -4.725618 -0.261848 37 34 0 -2.206974 5.055900 -2.913889 38 34 0 -2.408658 -3.799978 -4.689924 39 48 0 -1.073519 6.328951 -0.894256 40 34 0 -0.506351 6.486992 1.584095 41 48 0 -1.366774 -5.807880 -3.318806 42 34 0 -0.852250 -6.944293 -1.099554 43 48 0 -9.868674 -0.176514 1.167175 44 34 0 -10.133070 0.743377 -3.263891 45 34 0 -12.544132 -0.086591 1.057952 46 48 0 -11.943709 0.414326 -1.365709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.225236 0.000000 3 Se 5.916310 10.588681 0.000000 4 C 3.908877 1.519643 9.395529 0.000000 5 Cd 5.536347 9.924000 2.711978 8.587194 0.000000 6 C 4.338870 2.584120 9.924501 1.539559 8.803532 7 Cd 5.534864 10.650439 2.714541 9.414788 4.368942 8 C 5.612298 3.136633 10.863203 2.574202 9.468634 9 Cd 5.554209 9.313808 2.711269 8.404870 4.383340 10 O 6.482548 4.250658 11.670391 3.743907 10.103702 11 H 4.797414 2.877831 10.583617 2.186262 9.570492 12 Se 2.740952 5.948619 6.310684 4.460479 4.704356 13 O 5.752471 1.235010 10.704181 2.451536 10.194433 14 Se 2.734101 7.184510 6.319657 6.006418 6.557406 15 O 6.092883 1.386965 11.716893 2.411830 10.997458 16 Se 2.787640 4.899504 6.186841 4.188918 6.452494 17 O 5.995547 2.924619 10.896717 2.707748 9.523780 18 Se 6.220402 10.674506 4.819092 9.194140 2.701665 19 H 6.935713 1.965238 12.476255 3.277390 11.839259 20 Se 6.258902 9.362376 4.801280 8.179682 2.704721 21 H 6.896157 3.768789 11.604945 3.689622 10.089959 22 Cd 4.365854 6.754004 5.832639 5.550259 4.010803 23 S 2.844758 2.776616 8.549499 1.923248 8.207791 24 Cd 4.334106 8.480569 5.870411 6.962950 4.032117 25 Se 6.244640 10.879037 4.799392 9.876420 6.841723 26 H 3.753273 2.116089 8.783028 1.091574 7.892836 27 Se 6.220535 11.398440 4.809299 10.021564 5.239060 28 Se 6.304919 8.704232 4.803583 8.007711 5.264096 29 H 3.707969 3.510299 9.161873 2.166921 7.922649 30 Se 6.288575 9.517017 4.811217 8.884571 6.866190 31 Cd 4.320265 9.185083 5.852375 7.803728 5.665303 32 Cd 4.349030 8.536414 5.837418 7.614674 7.150410 33 Cd 4.454733 7.174585 5.886429 6.626115 7.227501 34 Cd 4.471196 6.028297 5.875700 5.366526 5.703664 35 Cd 7.159242 12.104530 5.365272 10.618188 4.544814 36 Cd 7.228648 9.605925 5.338521 8.738795 4.549281 37 Se 5.175758 9.135739 7.609375 7.677985 6.409364 38 Se 5.273882 5.434743 7.596709 4.771495 6.410546 39 Cd 7.427796 11.698579 8.080288 10.213515 6.854494 40 Se 9.118689 13.757851 8.039186 12.250870 7.004505 41 Cd 7.520155 7.938136 8.056371 7.401835 6.854715 42 Se 9.202071 10.370586 8.013890 9.761696 7.013661 43 Cd 7.214199 11.092416 5.347941 10.349099 7.783053 44 Se 5.262327 7.768524 7.608358 7.315033 8.990870 45 Se 9.186486 12.409477 8.021968 11.902130 10.450368 46 Cd 7.507098 10.256014 8.069420 9.841705 10.068366 6 7 8 9 10 6 C 0.000000 7 Cd 9.805563 0.000000 8 C 1.518863 10.980343 0.000000 9 Cd 9.310494 4.381677 10.259215 0.000000 10 O 2.449329 11.713809 1.234873 11.265493 0.000000 11 H 1.094110 10.211669 2.117855 10.017434 2.682154 12 Se 4.244978 6.555431 4.915541 6.545787 5.495204 13 O 3.720457 10.958332 4.125366 9.149179 5.264045 14 Se 6.185092 4.714088 7.599917 6.553586 8.268135 15 O 2.777541 11.573239 3.157719 10.564535 3.989559 16 Se 5.390852 6.458759 6.505927 4.569866 7.648068 17 O 2.419373 11.314069 1.390017 10.041324 2.299206 18 Se 8.959688 5.257100 9.543893 6.858315 9.881022 19 H 3.747195 12.362617 3.966281 11.176929 4.724589 20 Se 8.441885 6.847309 8.730064 5.257991 9.372557 21 H 3.287385 12.127914 1.973984 10.784368 2.409527 22 Cd 5.785153 7.153762 6.069193 5.654179 6.791409 23 S 2.824718 8.160037 4.248229 7.582394 5.270425 24 Cd 6.522117 5.685214 7.189892 7.180331 7.476202 25 Se 10.472829 2.703490 11.833246 5.245007 12.664652 26 H 2.190707 9.092966 2.878430 7.720784 4.089533 27 Se 10.007722 2.701187 11.134913 6.851990 11.619553 28 Se 9.029204 6.866827 9.657538 2.711310 10.710322 29 H 1.098029 9.007735 2.116303 8.802545 2.799666 30 Se 10.006831 5.270133 11.150112 2.708386 12.248836 31 Cd 7.625209 4.017776 8.809082 7.160704 9.239669 32 Cd 8.215827 4.014600 9.663136 5.654896 10.506131 33 Cd 7.792757 5.707869 9.050896 4.044863 10.161872 34 Cd 6.465933 7.224038 7.098801 4.032266 8.212168 35 Cd 10.362660 4.556339 11.193305 7.791092 11.500925 36 Cd 9.420204 7.780103 9.722659 4.561204 10.581380 37 Se 6.981837 6.411201 7.838366 8.974095 7.920748 38 Se 5.489602 8.986718 5.543596 6.404883 6.509597 39 Cd 9.526438 6.860836 10.264021 10.064152 10.260708 40 Se 11.707896 7.016517 12.425601 10.457013 12.488896 41 Cd 8.084071 10.063046 7.963885 6.855170 8.807556 42 Se 10.441606 10.448546 10.397548 7.016077 11.200715 43 Cd 11.283031 4.557612 12.596099 4.554632 13.597314 44 Se 8.284174 6.419668 9.730170 6.413073 10.725673 45 Se 12.929282 7.018642 14.309145 7.012063 15.340248 46 Cd 10.864315 6.861073 12.286530 6.863688 13.305951 11 12 13 14 15 11 H 0.000000 12 Se 4.994061 0.000000 13 O 4.107666 6.599729 0.000000 14 Se 6.217259 4.763144 7.818793 0.000000 15 O 2.584427 6.759687 2.299554 7.730821 0.000000 16 Se 5.975042 4.732056 4.793589 4.744610 6.102299 17 O 3.206661 5.291703 3.554121 8.282022 3.290329 18 Se 9.580280 4.779474 11.223491 6.709809 11.509018 19 H 3.532007 7.691055 2.403069 8.536079 0.983700 20 Se 9.402149 4.789143 9.481976 8.132747 10.518525 21 H 3.984045 5.940820 4.283695 9.196070 3.986495 22 Cd 6.779814 2.694914 6.983263 6.748042 7.863033 23 S 2.984970 4.537473 3.445515 4.436936 3.470597 24 Cd 7.031229 2.701311 9.208934 4.976713 9.146838 25 Se 10.698455 8.123323 11.095169 4.794735 11.716881 26 H 3.096897 4.016318 2.609180 6.189936 3.272576 27 Se 10.264046 6.704845 11.968036 4.794861 12.099318 28 Se 9.913285 6.722366 8.306804 8.155723 10.068779 29 H 1.767244 3.277105 4.564749 5.538808 3.842493 30 Se 10.525694 8.137050 9.222164 6.724737 10.684397 31 Cd 7.750297 4.970036 9.911137 2.695684 9.721711 32 Cd 8.308099 6.738693 8.846851 2.693917 9.244598 33 Cd 8.175080 6.816726 6.978040 5.010493 8.230682 34 Cd 7.354712 5.014845 5.681338 6.829739 7.394522 35 Cd 10.758687 6.522162 12.733323 6.530580 12.819092 36 Cd 10.426508 6.533370 9.368253 9.286155 10.922095 37 Se 7.072815 4.518204 10.069942 4.510731 9.466023 38 Se 6.554347 4.525345 5.243986 7.984583 6.694606 39 Cd 9.671363 6.539123 12.588801 6.539631 12.078397 40 Se 11.964794 8.215358 14.540698 8.223346 14.279174 41 Cd 9.162589 6.550997 7.565470 10.107983 9.197195 42 Se 11.514957 8.232920 9.967985 11.545918 11.663784 43 Cd 11.610955 9.275349 11.002021 6.538819 12.080897 44 Se 8.308512 7.979765 7.800936 4.528522 8.457207 45 Se 13.113478 11.535141 12.231537 8.236274 13.277807 46 Cd 10.937397 10.101316 10.143508 6.551343 11.006186 16 17 18 19 20 16 Se 0.000000 17 O 6.342520 0.000000 18 Se 8.038812 9.914617 0.000000 19 H 6.670986 3.912026 12.443335 0.000000 20 Se 6.626698 8.453844 4.409251 11.289469 0.000000 21 H 7.236175 0.984385 10.411854 4.478227 8.829813 22 Cd 4.912642 5.813540 5.144842 8.652209 2.693067 23 S 3.268178 4.613215 8.877849 4.230594 8.373614 24 Cd 6.706953 7.781894 2.695595 10.111401 5.170587 25 Se 6.625362 12.186306 7.845953 12.385163 9.049162 26 H 3.745459 2.618002 8.695175 4.033664 7.267104 27 Se 8.045954 11.746537 4.633796 12.978507 7.831697 28 Se 4.717063 9.092808 7.850977 10.581239 4.641599 29 H 5.245969 3.046009 7.917482 4.819623 7.711104 30 Se 4.705158 10.965408 9.073885 11.152199 7.859268 31 Cd 6.698221 9.580666 4.922737 10.620915 7.728634 32 Cd 4.920051 10.104368 7.985069 9.893637 8.938956 33 Cd 2.708323 8.985053 9.011548 8.686657 8.066656 34 Cd 2.705091 6.526048 7.764567 7.921132 4.927195 35 Cd 9.186073 11.775199 2.757957 13.760915 6.905748 36 Cd 6.459388 9.123428 6.903836 11.526097 2.752444 37 Se 7.927076 8.800388 4.747192 10.432586 7.901029 38 Se 4.532005 4.715290 7.889884 7.256641 4.740334 39 Cd 10.034489 11.166723 4.532129 13.050332 8.670182 40 Se 11.454838 13.191538 4.654780 15.249507 9.058796 41 Cd 6.530615 7.013378 8.660512 9.664212 4.523555 42 Se 8.180492 9.516773 9.062373 12.140658 4.658109 43 Cd 6.455042 12.676377 9.496671 12.600603 9.493712 44 Se 4.545625 9.974003 10.224241 8.869264 10.234320 45 Se 8.180011 14.397655 12.086478 13.659052 12.083448 46 Cd 6.541696 12.447490 11.526863 11.357187 11.536393 21 22 23 24 25 21 H 0.000000 22 Cd 6.271936 0.000000 23 S 5.596404 5.984767 0.000000 24 Cd 8.346305 4.386886 6.683131 0.000000 25 Se 13.096317 8.933734 8.263801 7.742762 0.000000 26 H 3.554377 4.645521 2.468714 6.663391 9.737583 27 Se 12.512089 7.979366 8.835703 4.925834 4.426011 28 Se 9.685303 4.924127 7.756359 8.024396 7.853322 29 H 3.847545 5.127768 2.981725 5.441312 9.865609 30 Se 11.809213 7.733233 7.685112 8.979406 4.637548 31 Cd 10.372443 6.966215 6.627186 3.664176 5.160659 32 Cd 11.057567 8.022678 5.849565 6.973229 2.695759 33 Cd 9.900852 7.038291 5.227955 8.119048 4.917455 34 Cd 7.189589 3.668740 5.324229 7.035850 8.050624 35 Cd 12.381021 7.502696 9.875266 4.073763 6.923305 36 Cd 9.508432 4.077507 8.920899 7.529522 9.485505 37 Se 9.422917 6.868339 7.060411 2.760237 7.900912 38 Se 5.111328 2.768371 5.662237 6.882806 10.219899 39 Cd 11.710567 8.392520 9.605959 4.025641 8.681261 40 Se 13.716311 9.514672 11.600481 5.530264 9.081637 41 Cd 7.172924 4.044464 8.239597 8.411161 11.520265 42 Se 9.667392 5.552542 10.370428 9.544376 12.074684 43 Cd 13.582448 9.471938 8.811419 9.496501 2.752939 44 Se 10.950692 8.973691 5.501080 8.982106 4.742183 45 Se 15.336599 11.870953 10.232085 11.894326 4.658916 46 Cd 13.411178 10.775127 8.087118 10.785045 4.522782 26 27 28 29 30 26 H 0.000000 27 Se 9.864526 0.000000 28 Se 7.099028 9.066960 0.000000 29 H 2.504656 9.069180 8.691689 0.000000 30 Se 8.415449 7.857615 4.441961 9.690946 0.000000 31 Cd 7.835402 2.696882 8.966724 6.707143 8.005605 32 Cd 7.671928 5.158670 7.745079 7.735012 4.926430 33 Cd 6.370075 7.769444 5.230568 7.611963 2.688795 34 Cd 4.447716 9.007738 2.686805 6.268002 5.201826 35 Cd 10.323083 2.756218 9.499915 9.307771 9.508432 36 Cd 7.715370 9.478426 2.763101 8.939759 6.937810 37 Se 7.767400 4.747488 10.228390 5.949150 10.222930 38 Se 3.680573 10.215089 4.753928 5.350715 7.920659 39 Cd 10.192871 4.534196 11.533052 8.462746 11.534889 40 Se 12.085786 4.659876 12.087447 10.624090 12.097078 41 Cd 6.311751 11.513756 4.529852 7.902640 8.693763 42 Se 8.672653 12.070087 4.650161 10.139433 9.087548 43 Cd 10.086531 6.920923 6.935872 10.861007 2.763262 44 Se 7.464706 7.908047 7.944099 8.159233 4.757209 45 Se 11.783989 9.079893 9.090507 12.654513 4.654363 46 Cd 9.877538 8.676062 8.715880 10.694835 4.542977 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.372339 0.000000 33 Cd 7.014568 3.661489 0.000000 34 Cd 8.109123 7.036870 4.499077 0.000000 35 Cd 4.076433 7.511811 9.529761 9.525360 0.000000 36 Cd 9.477867 9.476782 7.592281 4.062477 9.091124 37 Se 2.767603 6.859325 9.007173 9.017349 4.529377 38 Se 8.969793 8.968088 6.954724 2.754451 10.130064 39 Cd 4.039208 8.393385 10.815795 10.819496 3.325662 40 Se 5.543839 9.525967 11.924859 11.921135 2.678793 41 Cd 10.771536 10.770689 8.479865 3.998635 11.115492 42 Se 11.878505 11.875077 9.600462 5.501932 11.480577 43 Cd 7.518581 4.081842 4.055845 7.571049 9.111595 44 Se 6.874908 2.773110 2.748889 6.958915 10.143398 45 Se 9.533976 5.556944 5.496698 9.582136 11.500098 46 Cd 8.398592 4.046739 3.999831 8.478739 11.130262 36 37 38 39 40 36 Cd 0.000000 37 Se 10.135214 0.000000 38 Se 4.534215 9.034465 0.000000 39 Cd 11.120246 2.642783 10.898849 0.000000 40 Se 11.474935 5.017171 12.198518 2.547328 0.000000 41 Cd 3.325038 10.903743 2.645214 12.380110 13.264337 42 Se 2.680395 12.211950 5.019948 13.276676 13.701133 43 Cd 9.114155 10.135822 10.153174 11.132175 11.499096 44 Se 10.170091 9.030136 9.074260 10.903636 12.213345 45 Se 11.502791 12.209733 12.229275 13.287034 13.725779 46 Cd 11.158388 10.897022 10.942027 12.384107 13.281256 41 42 43 44 45 41 Cd 0.000000 42 Se 2.545830 0.000000 43 Cd 11.140854 11.499426 0.000000 44 Se 10.943946 12.244111 4.533260 0.000000 45 Se 13.297462 13.725269 2.679197 5.018007 0.000000 46 Cd 12.425860 13.313173 3.327215 2.643820 2.546676 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.209052 0.017834 2.541340 2 6 0 -3.287218 -1.804751 6.350037 3 34 0 0.602576 0.066802 -3.318829 4 6 0 -2.737976 -0.730129 5.426545 5 48 0 -1.101904 2.027042 -2.539707 6 6 0 -2.727084 0.694819 6.009337 7 48 0 2.937789 0.456316 -1.990750 8 6 0 -4.092925 1.226075 6.408325 9 48 0 -0.426978 -2.303840 -2.499650 10 8 0 -4.296625 2.265812 7.042649 11 1 0 -2.086541 0.753362 6.894410 12 34 0 -1.913776 2.116856 2.093193 13 8 0 -3.800933 -2.867217 5.986015 14 34 0 2.491778 0.411566 2.701978 15 8 0 -3.103713 -1.486233 7.687401 16 34 0 -1.147569 -2.551946 2.006221 17 8 0 -5.130762 0.428426 5.940571 18 34 0 -0.396648 4.513696 -1.753475 19 1 0 -3.424379 -2.213107 8.267481 20 34 0 -3.780813 1.740759 -2.300963 21 1 0 -6.007791 0.798527 6.191290 22 48 0 -3.776011 1.252510 0.347470 23 16 0 -0.934413 -1.235514 4.989936 24 48 0 -0.418797 4.022356 0.896869 25 34 0 4.582217 -1.520642 -1.156274 26 1 0 -3.310536 -0.780409 4.498547 27 34 0 3.890590 2.850923 -1.181776 28 34 0 -3.074989 -2.846845 -2.288982 29 1 0 -2.321152 1.389994 5.262599 30 34 0 1.027916 -4.447562 -1.710285 31 48 0 2.965983 2.693044 1.346731 32 48 0 3.642366 -1.626608 1.368120 33 48 0 0.881044 -3.991873 0.935541 34 48 0 -3.279241 -2.382441 0.349489 35 48 0 2.314597 4.969794 -1.971313 36 48 0 -4.669948 -0.739823 -3.096009 37 34 0 1.666025 4.841894 2.509564 38 34 0 -5.288941 -0.815669 1.395115 39 48 0 2.599111 6.686348 0.862858 40 34 0 3.205687 7.449844 -1.490442 41 48 0 -6.919379 -1.079768 -0.671061 42 34 0 -7.315476 -1.161551 -3.184557 43 48 0 3.750199 -4.027904 -1.930907 44 34 0 3.100512 -4.073459 2.555325 45 34 0 5.368617 -6.104325 -1.433619 46 48 0 4.569105 -5.539945 0.917511 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0093232 0.0091636 0.0067202 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5271.5180698011 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20020 LenP2D= 49449. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5015 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1384.39224704 A.U. after 15 cycles Convg = 0.8607D-08 -V/T = 2.1932 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20020 LenP2D= 49449. 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 0.000391288 0.002002843 -0.003080513 2 6 -0.000941390 0.001102818 0.001350049 3 34 -0.000110807 0.000182558 -0.000662805 4 6 -0.000438071 -0.000041438 0.000304323 5 48 -0.000020081 0.000127508 -0.000089445 6 6 -0.000492230 -0.000348303 0.000048052 7 48 0.000117250 -0.000089040 -0.000074597 8 6 -0.000324675 -0.001402564 0.001423212 9 48 0.000037309 -0.000081890 -0.000224590 10 8 0.001155603 0.001071566 -0.001298773 11 1 0.000252857 -0.000004582 -0.000132481 12 34 -0.000333542 -0.000169303 -0.000137871 13 8 0.000114659 -0.001949315 -0.000302862 14 34 0.000200633 -0.000263767 0.000528542 15 8 0.000576038 0.000637079 -0.000259995 16 34 0.000029475 -0.000381129 0.000569135 17 8 -0.000212869 0.000628479 -0.000236885 18 34 -0.000402332 -0.000030145 -0.000040714 19 1 0.000029365 0.000010355 -0.000288304 20 34 -0.000449567 -0.000090915 -0.000060048 21 1 -0.000206672 -0.000011941 0.000063844 22 48 0.000313982 0.000160952 0.000656821 23 16 0.000132627 -0.000287368 0.001518569 24 48 0.000087222 -0.000300902 0.000467458 25 34 0.000138309 -0.000293122 -0.000217828 26 1 0.000244910 0.000045270 0.000089592 27 34 0.000043618 -0.000277856 -0.000166083 28 34 -0.000338893 0.000575064 0.000212551 29 1 0.000160493 -0.000020478 -0.000034783 30 34 0.000619293 0.000011453 0.000023786 31 48 -0.000141517 -0.000115163 0.000408750 32 48 0.000245519 0.000219709 0.000249669 33 48 -0.001001571 0.000081792 0.000233575 34 48 0.000679671 -0.000851243 -0.000166492 35 48 0.000074308 0.000032537 -0.000036760 36 48 0.000061964 -0.000057834 -0.000073183 37 34 -0.000048849 -0.000065742 -0.000056149 38 34 -0.000408517 0.000361661 -0.000147344 39 48 0.000040501 0.000109311 -0.000119361 40 34 -0.000189177 -0.000223392 0.000044265 41 48 0.000177211 -0.000168464 -0.000243591 42 34 -0.000163918 0.000253222 0.000164716 43 48 -0.000103690 0.000049764 -0.000003617 44 34 0.000265964 -0.000152200 -0.000169655 45 34 0.000320085 -0.000044601 0.000105739 46 48 -0.000181785 0.000058759 -0.000137919 ------------------------------------------------------------------- Cartesian Forces: Max 0.003080513 RMS 0.000552206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002000380 RMS 0.000313802 Search for a local minimum. Step number 20 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 19 20 DE= -7.09D-04 DEPred=-4.85D-04 R= 1.46D+00 SS= 1.41D+00 RLast= 2.42D-01 DXNew= 1.6654D+00 7.2531D-01 Trust test= 1.46D+00 RLast= 2.42D-01 DXMaxT set to 9.90D-01 ITU= 1 0 -1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00202 0.00270 0.00417 0.00565 0.00692 Eigenvalues --- 0.00772 0.00788 0.00924 0.01022 0.01080 Eigenvalues --- 0.01097 0.01116 0.01329 0.01445 0.01500 Eigenvalues --- 0.01609 0.01620 0.01665 0.02007 0.02143 Eigenvalues --- 0.02209 0.02375 0.03164 0.03317 0.03884 Eigenvalues --- 0.04028 0.04165 0.04278 0.04410 0.04447 Eigenvalues --- 0.04587 0.04745 0.04863 0.04878 0.05218 Eigenvalues --- 0.05346 0.05430 0.05528 0.05592 0.05870 Eigenvalues --- 0.06601 0.06936 0.07002 0.07248 0.07326 Eigenvalues --- 0.07354 0.07530 0.07658 0.07845 0.08080 Eigenvalues --- 0.08140 0.08411 0.08486 0.08520 0.08580 Eigenvalues --- 0.08613 0.08733 0.08776 0.08906 0.08924 Eigenvalues --- 0.08939 0.09020 0.09073 0.09191 0.09264 Eigenvalues --- 0.09320 0.09338 0.09426 0.09523 0.09672 Eigenvalues --- 0.09683 0.09703 0.09759 0.09802 0.09916 Eigenvalues --- 0.10099 0.10162 0.10187 0.10237 0.10278 Eigenvalues --- 0.10613 0.10704 0.10711 0.11000 0.11039 Eigenvalues --- 0.11421 0.11675 0.11728 0.12100 0.12215 Eigenvalues --- 0.12266 0.12442 0.12710 0.12968 0.13268 Eigenvalues --- 0.13403 0.13487 0.13673 0.14042 0.14870 Eigenvalues --- 0.14948 0.15095 0.15180 0.15230 0.15812 Eigenvalues --- 0.16007 0.16178 0.16704 0.16764 0.18066 Eigenvalues --- 0.18122 0.18828 0.20454 0.22248 0.24560 Eigenvalues --- 0.24930 0.25562 0.26587 0.27231 0.27299 Eigenvalues --- 0.28754 0.29821 0.36256 0.37200 0.37255 Eigenvalues --- 0.37423 0.40897 0.41515 0.54088 0.55348 Eigenvalues --- 0.56235 0.71519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-2.14022696D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.16054 -1.16054 Iteration 1 RMS(Cart)= 0.20987707 RMS(Int)= 0.00677271 Iteration 2 RMS(Cart)= 0.01819200 RMS(Int)= 0.00055998 Iteration 3 RMS(Cart)= 0.00011299 RMS(Int)= 0.00055630 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00055630 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.17965 -0.00025 -0.00249 -0.00119 -0.00305 5.17660 R2 5.16670 -0.00031 -0.00575 -0.00870 -0.01402 5.15268 R3 5.26788 0.00066 0.02063 0.03986 0.06038 5.32826 R4 5.37581 -0.00200 -0.03023 -0.03877 -0.06900 5.30682 R5 2.87171 -0.00018 -0.00453 -0.00202 -0.00655 2.86516 R6 2.33383 0.00172 0.00054 0.00661 0.00715 2.34098 R7 2.62098 0.00080 0.00062 0.00617 0.00680 2.62778 R8 5.12490 -0.00039 -0.01231 -0.02405 -0.03658 5.08832 R9 5.12974 -0.00042 -0.01339 -0.02311 -0.03663 5.09311 R10 5.12356 -0.00033 -0.01270 -0.01943 -0.03202 5.09153 R11 2.90935 0.00021 0.00109 0.00871 0.00980 2.91915 R12 3.63441 -0.00031 0.00431 -0.00892 -0.00462 3.62980 R13 2.06278 0.00012 -0.00107 -0.00071 -0.00178 2.06099 R14 5.10541 -0.00030 -0.00336 -0.01846 -0.02189 5.08351 R15 5.11118 -0.00026 -0.00317 -0.01823 -0.02160 5.08958 R16 2.87024 0.00024 -0.00192 0.00205 0.00013 2.87036 R17 2.06757 -0.00003 0.00016 -0.00061 -0.00045 2.06712 R18 2.07497 0.00002 0.00067 0.00163 0.00230 2.07728 R19 5.10886 -0.00030 -0.00346 -0.02139 -0.02507 5.08379 R20 5.10450 -0.00025 -0.00488 -0.01832 -0.02320 5.08130 R21 2.33357 0.00199 0.00064 0.01256 0.01320 2.34677 R22 2.62675 -0.00063 -0.00175 -0.00832 -0.01007 2.61668 R23 5.12363 -0.00048 -0.00113 -0.01559 -0.01690 5.10673 R24 5.11811 -0.00044 -0.00072 -0.01767 -0.01863 5.09948 R25 5.09265 -0.00005 -0.00071 0.00797 0.00740 5.10004 R26 5.10474 0.00005 -0.00102 0.00520 0.00401 5.10875 R27 5.09410 -0.00018 -0.00054 -0.00205 -0.00269 5.09141 R28 5.09076 -0.00015 -0.00114 0.00240 0.00134 5.09210 R29 1.85892 0.00019 0.00006 0.00185 0.00191 1.86083 R30 5.11799 0.00034 0.00023 0.00769 0.00834 5.12633 R31 5.11188 0.00026 0.00061 0.00401 0.00493 5.11681 R32 1.86022 -0.00019 0.00042 -0.00082 -0.00040 1.85982 R33 5.09394 -0.00017 -0.00185 -0.01406 -0.01606 5.07787 R34 5.21178 -0.00023 0.00593 -0.01667 -0.01074 5.20105 R35 5.08916 -0.00048 -0.00322 -0.01633 -0.01939 5.06977 R36 5.20136 -0.00022 0.00619 -0.01706 -0.01102 5.19034 R37 5.23146 0.00020 0.00436 -0.00614 -0.00162 5.22985 R38 5.21609 0.00007 0.00387 -0.01057 -0.00704 5.20905 R39 5.09425 -0.00035 -0.00335 -0.01650 -0.01977 5.07448 R40 5.20230 -0.00020 0.00471 -0.01493 -0.01034 5.19196 R41 5.09637 -0.00026 -0.00271 -0.01623 -0.01896 5.07741 R42 5.20850 -0.00024 0.00618 -0.01843 -0.01223 5.19626 R43 5.07733 -0.00029 -0.00401 -0.01802 -0.02184 5.05548 R44 5.22150 -0.00014 0.00774 -0.01540 -0.00782 5.21369 R45 5.08109 -0.00026 -0.00368 -0.01647 -0.01994 5.06115 R46 5.22181 -0.00012 0.00699 -0.01197 -0.00512 5.21669 R47 5.23001 -0.00002 0.00265 -0.00815 -0.00597 5.22404 R48 5.24042 0.00023 0.00678 -0.00594 0.00105 5.24147 R49 5.19465 -0.00024 0.00202 -0.01807 -0.01572 5.17893 R50 5.20516 -0.00033 -0.00222 -0.01466 -0.01662 5.18854 R51 6.28459 0.00009 -0.00894 0.00891 0.00001 6.28460 R52 5.06218 -0.00027 -0.00495 -0.01274 -0.01768 5.04450 R53 6.28341 0.00021 -0.00602 0.01578 0.00957 6.29298 R54 5.06521 -0.00032 -0.00478 -0.01306 -0.01781 5.04740 R55 4.99414 0.00002 -0.00409 0.00021 -0.00387 4.99027 R56 4.99873 0.00019 -0.00314 0.00608 0.00286 5.00159 R57 4.81375 0.00004 0.00174 0.00193 0.00369 4.81744 R58 4.81092 0.00010 0.00094 0.00126 0.00220 4.81312 R59 5.06295 -0.00032 -0.00446 -0.01540 -0.01985 5.04310 R60 6.28753 0.00014 -0.00653 0.01088 0.00416 6.29168 R61 4.99609 0.00011 -0.00298 0.00500 0.00195 4.99804 R62 4.81252 0.00010 0.00135 0.00501 0.00635 4.81887 A1 2.11029 0.00018 0.00289 0.00921 0.00984 2.12013 A2 2.05463 -0.00025 -0.00682 -0.01122 -0.01829 2.03634 A3 1.89604 0.00016 0.02245 0.02173 0.03946 1.93551 A4 2.06759 -0.00003 -0.00738 -0.00686 -0.01435 2.05323 A5 1.83875 0.00092 0.03301 0.04282 0.07162 1.91037 A6 1.23792 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-0.00027 -0.00614 -0.02435 -0.03030 -1.56623 D131 3.09241 -0.00011 -0.00603 -0.01669 -0.02277 3.06964 D132 1.32373 -0.00020 -0.00226 -0.01720 -0.01929 1.30444 D133 -0.33111 -0.00003 -0.00214 -0.00954 -0.01177 -0.34288 D134 1.50902 0.00007 -0.00187 0.00938 0.00739 1.51641 D135 -3.10089 -0.00001 0.00049 0.00629 0.00670 -3.09419 D136 -1.31780 0.00007 -0.00104 0.01162 0.01031 -1.30748 D137 0.35548 0.00000 0.00132 0.00853 0.00963 0.36510 D138 -0.46611 0.00002 -0.00243 -0.01224 -0.01467 -0.48078 D139 2.35264 0.00002 0.00091 -0.00455 -0.00363 2.34901 D140 -2.46337 0.00003 -0.00522 -0.01343 -0.01876 -2.48214 D141 0.35538 0.00003 -0.00188 -0.00574 -0.00772 0.34766 D142 -0.72306 0.00004 -0.00474 0.00418 -0.00072 -0.72379 D143 3.03039 0.00001 -0.00912 0.00727 -0.00185 3.02854 D144 -2.45559 0.00000 -0.00839 0.00476 -0.00362 -2.45921 D145 1.01756 0.00000 0.00396 0.00372 0.00750 1.02506 D146 -1.51217 -0.00004 -0.00043 0.00682 0.00637 -1.50580 D147 -0.71496 -0.00005 0.00031 0.00430 0.00460 -0.71037 D148 0.46106 0.00003 0.00007 0.00486 0.00484 0.46590 D149 -2.33747 0.00008 0.00102 0.00815 0.00906 -2.32840 D150 2.45646 0.00002 0.00213 0.00470 0.00672 2.46319 D151 -0.34206 0.00006 0.00308 0.00799 0.01095 -0.33111 D152 0.71513 -0.00005 0.00497 -0.00423 0.00070 0.71583 D153 2.44657 -0.00003 0.00759 -0.00704 0.00050 2.44706 D154 -3.03490 0.00000 0.00984 -0.00725 0.00253 -3.03237 D155 -1.02551 -0.00005 -0.00400 -0.00409 -0.00808 -1.03360 D156 0.70593 -0.00003 -0.00138 -0.00690 -0.00829 0.69764 D157 1.50765 0.00000 0.00086 -0.00711 -0.00625 1.50140 D158 -0.41316 -0.00002 0.00901 0.01508 0.02355 -0.38961 D159 2.30719 -0.00019 -0.00757 -0.01832 -0.02632 2.28087 D160 -2.40254 0.00003 0.00662 0.01442 0.02064 -2.38190 D161 0.31781 -0.00014 -0.00995 -0.01898 -0.02924 0.28857 D162 -0.71022 0.00014 0.00043 0.01446 0.01481 -0.69541 D163 -2.43803 0.00013 -0.00202 0.01778 0.01578 -2.42226 D164 3.04234 0.00009 -0.00460 0.01672 0.01217 3.05451 D165 1.03518 0.00010 0.00852 0.01123 0.01958 1.05475 D166 -0.69264 0.00009 0.00607 0.01455 0.02054 -0.67210 D167 -1.49545 0.00005 0.00348 0.01349 0.01694 -1.47851 D168 0.42538 -0.00006 -0.01076 -0.01835 -0.02852 0.39686 D169 -2.30498 0.00013 0.00474 0.01740 0.02253 -2.28245 D170 2.41234 -0.00006 -0.00802 -0.01710 -0.02467 2.38767 D171 -0.31801 0.00013 0.00748 0.01865 0.02637 -0.29164 D172 0.71176 -0.00006 0.00134 -0.01261 -0.01118 0.70059 D173 -3.03816 -0.00002 0.00629 -0.01523 -0.00896 -3.04712 D174 2.44014 -0.00008 0.00356 -0.01619 -0.01260 2.42754 D175 -1.03927 -0.00006 -0.00653 -0.00949 -0.01584 -1.05511 D176 1.49400 -0.00002 -0.00158 -0.01211 -0.01363 1.48037 D177 0.68911 -0.00008 -0.00431 -0.01307 -0.01727 0.67184 D178 -1.52063 -0.00002 0.00237 -0.00896 -0.00652 -1.52715 D179 3.09426 -0.00005 -0.00034 -0.00518 -0.00541 3.08885 D180 1.32277 -0.00006 0.00142 -0.01071 -0.00914 1.31363 D181 -0.34552 -0.00009 -0.00128 -0.00693 -0.00804 -0.35356 D182 1.53755 0.00021 0.00367 0.02279 0.02633 1.56388 D183 -3.08754 0.00004 0.00346 0.01344 0.01707 -3.07047 D184 -1.32259 0.00019 0.00097 0.01581 0.01661 -1.30598 D185 0.33550 0.00001 0.00075 0.00647 0.00735 0.34285 D186 -1.45389 0.00014 0.01416 0.01724 0.03115 -1.42275 D187 -3.12979 0.00010 0.01107 0.01851 0.02940 -3.10038 D188 1.30826 -0.00010 -0.00218 -0.01843 -0.02100 1.28727 D189 -0.36763 -0.00014 -0.00527 -0.01716 -0.02274 -0.39037 D190 1.45342 -0.00003 -0.01265 -0.01384 -0.02630 1.42712 D191 3.13015 -0.00006 -0.01007 -0.01790 -0.02784 3.10232 D192 -1.30447 0.00019 0.00469 0.01961 0.02469 -1.27978 D193 0.37227 0.00016 0.00727 0.01555 0.02315 0.39542 D194 1.00729 -0.00005 -0.00185 -0.00207 -0.00399 1.00330 D195 -1.00521 -0.00002 0.00195 0.00416 0.00623 -0.99898 D196 -1.00380 -0.00001 0.00071 -0.00071 -0.00010 -1.00389 D197 1.01221 0.00003 -0.00252 -0.00588 -0.00862 1.00359 D198 -0.73318 0.00005 -0.00059 -0.00161 -0.00200 -0.73517 D199 -0.73084 -0.00002 -0.00150 -0.00804 -0.00935 -0.74019 D200 0.72732 0.00001 0.00036 -0.00084 -0.00065 0.72667 D201 0.72966 -0.00005 -0.00055 -0.00728 -0.00800 0.72166 D202 0.72082 -0.00001 0.00158 0.00384 0.00547 0.72629 D203 0.72737 0.00002 0.00487 0.01664 0.02149 0.74886 D204 -0.74226 0.00001 -0.00151 0.00100 -0.00049 -0.74274 D205 -0.73571 0.00004 0.00178 0.01379 0.01553 -0.72018 D206 1.00804 -0.00002 -0.00171 -0.00310 -0.00471 1.00333 D207 -1.00549 -0.00005 0.00173 0.00257 0.00445 -1.00105 D208 -0.72534 0.00000 -0.00052 -0.00116 -0.00177 -0.72711 D209 -0.74318 -0.00002 -0.00398 -0.00550 -0.00953 -0.75270 D210 0.73481 0.00000 0.00119 0.00289 0.00413 0.73894 D211 0.71697 -0.00002 -0.00227 -0.00145 -0.00363 0.71334 Item Value Threshold Converged? Maximum Force 0.002000 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 1.126036 0.001800 NO RMS Displacement 0.213624 0.001200 NO Predicted change in Energy=-1.104196D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.844179 1.108066 -4.063353 2 6 0 -5.192013 -1.508987 -8.499987 3 34 0 -4.566440 -0.522869 1.668031 4 6 0 -4.477371 -0.686851 -7.445394 5 48 0 -2.114545 -0.245085 0.590414 6 6 0 -3.334688 0.201037 -7.985920 7 48 0 -5.828652 1.837362 1.351814 8 6 0 -2.222224 -0.548948 -8.698030 9 48 0 -5.896610 -2.355383 0.207923 10 8 0 -1.290394 -0.019925 -9.325754 11 1 0 -3.710162 0.938330 -8.701443 12 34 0 -2.109345 0.979003 -3.973941 13 8 0 -5.579799 -2.678189 -8.368841 14 34 0 -6.198045 3.283060 -3.129951 15 8 0 -5.346133 -0.797652 -9.684854 16 34 0 -6.224675 -1.348436 -4.162946 17 8 0 -2.357274 -1.922952 -8.592035 18 34 0 -0.688427 2.032415 0.465073 19 1 0 -5.815967 -1.333558 -10.364351 20 34 0 -0.749554 -2.203972 -0.655929 21 1 0 -1.617859 -2.404576 -9.027813 22 48 0 -1.459915 -1.506646 -3.147227 23 16 0 -5.795394 0.440447 -6.619860 24 48 0 -1.374471 2.719692 -2.040414 25 34 0 -8.469172 2.122402 0.923187 26 1 0 -4.125441 -1.385236 -6.685209 27 34 0 -4.642174 4.249615 1.292270 28 34 0 -4.755225 -4.476136 -1.017811 29 1 0 -2.870093 0.759658 -7.161032 30 34 0 -8.556525 -2.342555 -0.246767 31 48 0 -4.524626 4.469185 -1.383009 32 48 0 -8.311209 2.341154 -1.748520 33 48 0 -8.486160 -1.207159 -2.671415 34 48 0 -4.598441 -3.396212 -3.460377 35 48 0 -1.930626 4.134994 1.734377 36 48 0 -2.033551 -4.631170 -0.593153 37 34 0 -2.198515 5.281730 -2.636456 38 34 0 -2.296855 -3.425682 -4.957193 39 48 0 -1.107095 6.432260 -0.524923 40 34 0 -0.591851 6.432214 1.971745 41 48 0 -1.232101 -5.500870 -3.706172 42 34 0 -0.750382 -6.769136 -1.550571 43 48 0 -9.850490 -0.251099 1.007070 44 34 0 -10.062227 0.924243 -3.367017 45 34 0 -12.514660 -0.177479 0.870299 46 48 0 -11.897445 0.477895 -1.515536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.162720 0.000000 3 Se 5.965388 10.234860 0.000000 4 C 3.846359 1.516175 9.115335 0.000000 5 Cd 5.562326 9.680065 2.692621 8.387629 0.000000 6 C 4.299744 2.576451 9.759100 1.544746 8.674174 7 Cd 5.552036 10.424076 2.695156 9.251405 4.325611 8 C 5.576789 3.127385 10.627852 2.583370 9.294038 9 Cd 5.598829 8.777274 2.694323 7.960621 4.347836 10 O 6.449388 4.256973 11.482540 3.759968 9.952905 11 H 4.777727 2.868070 10.506869 2.192597 9.501846 12 Se 2.739337 6.014818 6.334412 4.520355 4.725649 13 O 5.780492 1.238795 10.315575 2.456324 9.909401 14 Se 2.726681 7.267262 6.337812 6.110970 6.554685 15 O 5.956928 1.390561 11.382944 2.404621 10.785621 16 Se 2.819591 4.461176 6.118137 3.776934 6.380047 17 O 5.990052 2.866284 10.588182 2.708790 9.337641 18 Se 6.215411 10.639366 4.797454 9.182919 2.690079 19 H 6.827040 1.973815 12.124222 3.275726 11.614310 20 Se 6.272646 9.041443 4.774464 7.892725 2.693290 21 H 6.884305 3.722265 11.253267 3.692078 9.870177 22 Cd 4.373700 6.525381 5.814208 5.315199 3.998755 23 S 2.808247 2.774751 8.433708 1.920805 8.124448 24 Cd 4.327643 8.612865 5.869875 7.102558 4.032229 25 Se 6.247803 10.617108 4.773214 9.688113 6.789478 26 H 3.688803 2.108628 8.409207 1.090631 7.634025 27 Se 6.212314 11.373308 4.787853 10.037064 5.204214 28 Se 6.361333 8.060876 4.783064 7.466573 5.240360 29 H 3.689717 3.511533 9.081564 2.180962 7.852724 30 Se 6.344654 8.951560 4.785236 8.438074 6.826373 31 Cd 4.310856 9.318547 5.850743 7.958609 5.650418 32 Cd 4.347328 8.374681 5.822263 7.504766 7.110407 33 Cd 4.534510 6.701848 5.887550 6.255556 7.222367 34 Cd 4.551097 5.414021 5.878578 4.820338 5.701601 35 Cd 7.159941 12.133976 5.352346 10.677279 4.530735 36 Cd 7.271915 9.068735 5.329785 8.275453 4.543692 37 Se 5.143446 9.458111 7.604541 7.996439 6.400424 38 Se 5.276616 4.960549 7.580958 4.294995 6.397295 39 Cd 7.404952 11.972953 8.071550 10.484914 6.844403 40 Se 9.102266 13.924128 8.016407 12.428228 6.986629 41 Cd 7.540075 7.388958 8.048625 6.905675 6.845629 42 Se 9.226244 9.782211 7.996096 9.253841 7.000572 43 Cd 7.253942 10.661512 5.332159 10.025191 7.747160 44 Se 5.267514 7.482445 7.592728 7.100662 8.955124 45 Se 9.210311 11.966467 7.995616 11.576192 10.404100 46 Cd 7.525759 9.883981 8.054829 9.569605 10.033089 6 7 8 9 10 6 C 0.000000 7 Cd 9.802586 0.000000 8 C 1.518932 10.940757 0.000000 9 Cd 8.957555 4.346518 9.802057 0.000000 10 O 2.454203 11.749713 1.241857 10.842628 0.000000 11 H 1.093871 10.313303 2.103798 9.747096 2.676433 12 Se 4.266459 6.552380 4.966327 6.553586 5.505492 13 O 3.671117 10.721159 3.989404 8.588681 5.136248 14 Se 6.424805 4.723633 7.841871 6.559291 8.566371 15 O 2.815966 11.357120 3.285495 10.029785 4.145217 16 Se 5.036668 6.381123 6.101294 4.497340 7.264066 17 O 2.415377 11.183495 1.384688 9.494901 2.301758 18 Se 9.043004 5.219795 9.642533 6.814988 10.021715 19 H 3.764129 12.137686 4.038221 10.621846 4.825466 20 Se 8.136078 6.794163 8.341658 5.221240 8.957033 21 H 3.289721 11.977541 1.979234 10.178848 2.425399 22 Cd 5.462958 7.107013 5.684164 5.626868 6.357143 23 S 2.824626 8.093211 4.250322 7.378721 5.275303 24 Cd 6.747971 5.667931 7.465022 7.159689 7.783878 25 Se 10.460725 2.690226 11.778297 5.213467 12.695086 26 H 2.198500 8.824953 2.893624 7.182861 4.107803 27 Se 10.207121 2.688911 11.344094 6.809950 11.925009 28 Se 8.511664 6.828442 8.990254 2.702365 10.044142 29 H 1.099248 9.076512 2.120035 8.553641 2.790917 30 Se 9.676360 5.241036 10.712808 2.698529 11.858300 31 Cd 7.951822 4.013257 9.164728 7.140597 9.679853 32 Cd 8.261418 4.003619 9.681122 5.631644 10.596274 33 Cd 7.534232 5.702440 8.717237 4.039155 9.872628 34 Cd 5.917586 7.215323 6.417658 4.028025 7.532937 35 Cd 10.579772 4.540933 11.439382 7.757840 11.832148 36 Cd 8.927273 7.747748 9.076848 4.554575 9.903241 37 Se 7.464656 6.399052 8.410710 8.949407 8.583643 38 Se 4.837704 8.942974 4.719643 6.386093 5.629962 39 Cd 9.972802 6.850425 10.806501 10.034898 10.914162 40 Se 12.062579 6.994359 12.854526 10.415056 13.028874 41 Cd 7.432958 10.028019 7.100742 6.853603 7.850087 42 Se 9.832379 10.405983 9.588704 7.004083 10.310041 43 Cd 11.114585 4.544854 12.347799 4.549705 13.419983 44 Se 8.192502 6.405022 9.594563 6.394412 10.646269 45 Se 12.761183 6.999582 14.057921 6.998614 15.164711 46 Cd 10.736076 6.848365 12.093491 6.856223 13.181686 11 12 13 14 15 11 H 0.000000 12 Se 4.991347 0.000000 13 O 4.084774 6.688367 0.000000 14 Se 6.536730 4.768486 7.960193 0.000000 15 O 2.580142 6.800576 2.307144 7.768186 0.000000 16 Se 5.670099 4.731663 4.457988 4.745371 5.618422 17 O 3.166893 5.459818 3.317358 8.466903 3.375475 18 Se 9.713543 4.778444 11.142412 6.696581 11.520613 19 H 3.515844 7.741081 2.417824 8.590441 0.984711 20 Se 9.130693 4.794744 9.112912 8.118766 10.228771 21 H 3.957180 6.101786 4.025678 9.386804 4.112655 22 Cd 6.472313 2.698827 6.753607 6.737318 7.638450 23 S 2.988154 4.569232 3.582082 4.519075 3.336003 24 Cd 7.279973 2.703436 9.320456 4.977081 9.305013 25 Se 10.802023 8.107812 10.850619 4.788849 11.437247 26 H 3.104290 4.123742 2.573228 6.223225 3.291385 27 Se 10.569179 6.696649 11.925212 4.786544 12.102385 28 Se 9.457632 6.745215 7.612501 8.169943 9.433878 29 H 1.763662 3.283961 4.540936 5.804518 3.863375 30 Se 10.282655 8.154183 8.656884 6.747052 10.088153 31 Cd 8.166379 4.972713 10.049885 2.694259 9.865854 32 Cd 8.454625 6.728378 8.745459 2.694625 9.034887 33 Cd 7.985894 6.865831 6.562890 5.060413 7.695180 34 Cd 6.859014 5.059827 5.056841 6.876087 6.786433 35 Cd 11.058559 6.525113 12.720492 6.526741 12.899438 36 Cd 9.978713 6.550535 8.766489 9.295880 10.408078 37 Se 7.611456 4.506692 10.375626 4.498273 9.825797 38 Se 5.921270 4.516990 4.793308 7.972785 6.209300 39 Cd 10.188950 6.529796 12.827019 6.528507 12.415531 40 Se 12.402562 8.209231 14.656288 8.208160 14.517247 41 Cd 8.518029 6.544465 6.972122 10.106931 8.648131 42 Se 10.922468 8.231231 9.303114 11.542015 11.088107 43 Cd 11.548749 9.287031 10.584766 6.553287 11.614870 44 Se 8.294880 7.976195 7.621543 4.533444 8.069792 45 Se 13.053063 11.535800 11.819795 8.238747 12.774336 46 Cd 10.903250 10.104542 9.840797 6.554269 10.549145 16 17 18 19 20 16 Se 0.000000 17 O 5.907934 0.000000 18 Se 7.968611 10.023033 0.000000 19 H 6.214876 3.930782 12.445797 0.000000 20 Se 6.558053 8.102193 4.382620 10.985428 0.000000 21 H 6.782707 0.984174 10.519773 4.534041 8.419183 22 Cd 4.874388 5.533941 5.115551 8.431609 2.682805 23 S 3.069334 4.614737 8.877598 4.143517 8.247540 24 Cd 6.676773 8.089734 2.687094 10.268576 5.152649 25 Se 6.553872 12.010814 7.794739 12.099243 8.989083 26 H 3.281760 2.655474 8.638283 4.049276 6.958388 27 Se 7.975079 11.875220 4.607857 12.977921 7.784392 28 Se 4.672651 8.344926 7.816586 9.917600 4.619424 29 H 4.968481 3.083367 8.033496 4.829181 7.456283 30 Se 4.665003 10.404340 9.030727 10.530634 7.818914 31 Cd 6.668053 9.875570 4.906086 10.770510 7.701353 32 Cd 4.878130 10.023256 7.943684 9.693415 8.889913 33 Cd 2.712736 8.551570 9.007609 8.144150 8.056729 34 Cd 2.707697 5.790271 7.756762 7.307652 4.909205 35 Cd 9.126077 11.979796 2.752276 13.834021 6.876844 36 Cd 6.409781 8.451116 6.879867 10.984409 2.746612 37 Se 7.905646 9.348881 4.738976 10.796683 7.877672 38 Se 4.513706 3.933691 7.859951 6.782219 4.731552 39 Cd 9.998203 11.681217 4.529239 13.390136 8.644623 40 Se 11.397441 13.583776 4.651625 15.484763 9.028469 41 Cd 6.509773 6.159479 8.628166 9.094486 4.517341 42 Se 8.134887 8.697691 9.029616 11.527723 4.652000 43 Cd 6.409349 12.291713 9.457885 12.114385 9.455491 44 Se 4.530494 9.735175 10.187300 8.490646 10.191251 45 Se 8.140553 13.991245 12.037758 13.131122 12.035520 46 Cd 6.521087 12.118406 11.488317 10.888859 11.498122 21 22 23 24 25 21 H 0.000000 22 Cd 5.950842 0.000000 23 S 5.598588 5.886147 0.000000 24 Cd 8.668397 4.369700 6.760979 0.000000 25 Se 12.901799 8.880763 8.177751 7.711969 0.000000 26 H 3.579779 4.431375 2.475102 6.781769 9.437119 27 Se 12.646299 7.935393 8.856719 4.911755 4.393992 28 Se 8.848422 4.920503 7.525802 8.015931 7.816750 29 H 3.881409 4.820308 2.992014 5.683251 9.927807 30 Se 11.191770 7.711893 7.482330 8.968022 4.616520 31 Cd 10.683675 6.943736 6.728312 3.662838 5.136669 32 Cd 10.968637 7.981365 5.802755 6.953189 2.685297 33 Cd 9.434573 7.048702 5.054211 8.148278 4.899738 34 Cd 6.392462 3.676801 5.112238 7.057943 8.040727 35 Cd 12.597163 7.475274 9.918637 4.069574 6.889204 36 Cd 8.733500 4.076150 8.728915 7.520913 9.451309 37 Se 10.013286 6.847515 7.227936 2.756510 7.872328 38 Se 4.251311 2.767515 5.472768 6.864693 10.171410 39 Cd 12.273944 8.368225 9.748344 4.018875 8.652864 40 Se 14.146796 9.485933 11.695888 5.522022 9.040251 41 Cd 6.168932 4.039572 8.038189 8.388842 11.485662 42 Se 8.701210 5.544957 10.155192 9.521938 12.031569 43 Cd 13.157225 9.446499 8.665570 9.484496 2.747468 44 Se 10.697336 8.941885 5.387106 8.969984 4.730672 45 Se 14.888682 11.837001 10.081312 11.873064 4.653840 46 Cd 13.054227 10.749086 7.955536 10.771914 4.517171 26 27 28 29 30 26 H 0.000000 27 Se 9.780528 0.000000 28 Se 6.486115 9.027070 0.000000 29 H 2.530391 9.315492 8.288934 0.000000 30 Se 7.874294 7.819685 4.426800 9.474508 0.000000 31 Cd 7.908660 2.686847 8.955741 7.062833 7.996690 32 Cd 7.468436 5.133269 7.723626 7.835953 4.924689 33 Cd 5.929428 7.762951 5.228813 7.454209 2.678245 34 Cd 3.829791 9.002679 2.675247 5.826945 5.206142 35 Cd 10.304347 2.749744 9.471243 9.560532 9.475553 36 Cd 7.212853 9.446062 2.758964 8.538025 6.921484 37 Se 8.034542 4.740425 10.216297 6.432102 10.211005 38 Se 3.239319 10.171848 4.760857 4.764722 7.908523 39 Cd 10.400614 4.534634 11.512814 8.906431 11.513850 40 Se 12.187766 4.650864 12.052519 10.989808 12.056301 41 Cd 5.846754 11.475408 4.548601 7.335754 8.694230 42 Se 8.169573 12.026665 4.645477 9.625653 9.068098 43 Cd 9.655755 6.889435 6.921908 10.791917 2.760551 44 Se 7.182584 7.883148 7.927618 8.133169 4.761834 45 Se 11.354443 9.041750 9.069302 12.585634 4.647819 46 Cd 9.518446 8.645728 8.706403 10.651014 4.552632 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.358936 0.000000 33 Cd 7.040924 3.670540 0.000000 34 Cd 8.135439 7.045031 4.530868 0.000000 35 Cd 4.069228 7.487341 9.535440 9.530045 0.000000 36 Cd 9.468146 9.452892 7.594681 4.040391 9.070480 37 Se 2.764444 6.841086 9.035562 9.041303 4.526693 38 Se 8.947998 8.928854 6.960899 2.745656 10.103219 39 Cd 4.033546 8.374581 10.835993 10.835370 3.325668 40 Se 5.529428 9.495559 11.926402 11.923031 2.669435 41 Cd 10.753595 10.744465 8.492823 3.977719 11.087713 42 Se 11.856342 11.840721 9.593443 5.461826 11.449188 43 Cd 7.507222 4.084413 4.038156 7.578511 9.082457 44 Se 6.867891 2.773668 2.740570 6.966204 10.122059 45 Se 9.513649 5.556142 5.461940 9.580267 11.461493 46 Cd 8.384892 4.048099 3.976472 8.489202 11.102873 36 37 38 39 40 36 Cd 0.000000 37 Se 10.122642 0.000000 38 Se 4.535127 9.011909 0.000000 39 Cd 11.102362 2.640737 10.873801 0.000000 40 Se 11.447954 5.014030 12.169442 2.549279 0.000000 41 Cd 3.330103 10.878544 2.646727 12.350529 13.230539 42 Se 2.670969 12.186041 5.017504 13.245983 13.664095 43 Cd 9.102213 10.121275 10.134486 11.111311 11.459479 44 Se 10.149708 9.019943 9.041653 10.890828 12.187212 45 Se 11.481755 12.187007 12.203033 13.257745 13.676790 46 Cd 11.146737 10.881293 10.920358 12.363957 13.245056 41 42 43 44 45 41 Cd 0.000000 42 Se 2.546992 0.000000 43 Cd 11.137836 11.482087 0.000000 44 Se 10.925577 12.214664 4.534192 0.000000 45 Se 13.288292 13.700686 2.668694 5.018273 0.000000 46 Cd 12.421517 13.295778 3.329415 2.644850 2.550035 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 0.184313 -0.051834 2.621515 2 6 0 3.967228 1.659736 5.689700 3 34 0 -0.653932 -0.030921 -3.284648 4 6 0 3.160276 0.596551 4.970497 5 48 0 0.544346 -2.295213 -2.455601 6 6 0 3.110808 -0.770211 5.688657 7 48 0 -2.979613 0.158876 -1.935926 8 6 0 4.463567 -1.418957 5.925988 9 48 0 0.895427 2.037888 -2.523800 10 8 0 4.658222 -2.439586 6.606160 11 1 0 2.638506 -0.684662 6.671595 12 34 0 1.365275 -2.486328 2.194271 13 8 0 4.718094 2.486788 5.154164 14 34 0 -2.525933 0.210068 2.765591 15 8 0 3.793782 1.588154 7.067542 16 34 0 1.682096 2.225551 1.900225 17 8 0 5.495421 -0.734634 5.306035 18 34 0 -0.697893 -4.524034 -1.603705 19 1 0 4.314995 2.284258 7.529530 20 34 0 3.206633 -2.634749 -2.230313 21 1 0 6.365687 -1.175458 5.436075 22 48 0 3.341076 -2.103978 0.396026 23 16 0 1.368640 1.267545 4.799325 24 48 0 -0.539645 -4.010170 1.029045 25 34 0 -4.114837 2.467004 -1.147808 26 1 0 3.573189 0.513110 3.964507 27 34 0 -4.456209 -1.912936 -1.065583 28 34 0 3.591676 1.966869 -2.356564 29 1 0 2.510678 -1.481187 5.103247 30 34 0 -0.013568 4.478218 -1.816288 31 48 0 -3.519400 -1.922586 1.452640 32 48 0 -3.162371 2.420769 1.362469 33 48 0 0.051314 4.114365 0.836332 34 48 0 3.744400 1.548837 0.281403 35 48 0 -3.437568 -4.357065 -1.806997 36 48 0 4.654614 -0.468480 -3.098938 37 34 0 -2.741345 -4.281923 2.665204 38 34 0 5.301704 -0.422315 1.389550 39 48 0 -4.087673 -5.897323 1.067901 40 34 0 -4.876484 -6.540284 -1.269449 41 48 0 6.939256 -0.616705 -0.680667 42 34 0 7.315324 -0.679882 -3.198950 43 48 0 -2.758943 4.697856 -2.004213 44 34 0 -2.062121 4.710422 2.476097 45 34 0 -3.846714 7.094524 -1.563005 46 48 0 -3.180813 6.430578 0.807317 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0094945 0.0092582 0.0067071 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5311.3111777587 Hartrees. Warning! Se atom 3 may be hypervalent but has no d functions. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20140 LenP2D= 50042. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7569 S= 0.5034 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) = -1384.39168725 A.U. after 20 cycles Convg = 0.5014D-08 -V/T = 2.1932 = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7532, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20140 LenP2D= 50042. 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 0.000811497 0.001284077 -0.002430035 2 6 0.003105154 -0.004614455 -0.003694626 3 34 -0.000045026 -0.000397298 0.001158371 4 6 0.000998945 0.002690352 0.000003791 5 48 0.000605109 0.000136998 -0.000148150 6 6 0.000492055 -0.000540619 -0.000029862 7 48 -0.000042290 0.000354996 0.000171778 8 6 0.003853644 0.001806379 -0.005910025 9 48 -0.000332610 -0.000643053 -0.000589176 10 8 -0.003610263 -0.002440551 0.004571530 11 1 -0.001669086 0.000579123 0.000431661 12 34 0.000026321 -0.000447883 0.000321877 13 8 -0.001718274 0.004402103 0.000380507 14 34 -0.000271831 -0.000169458 0.000180068 15 8 -0.000713060 -0.001215834 0.000613168 16 34 -0.001353701 -0.001931308 0.004267331 17 8 0.000563824 -0.000669029 0.001170712 18 34 0.000843612 0.000437001 0.000551262 19 1 0.000125463 0.000313206 0.001146454 20 34 0.000829053 -0.000795130 0.000227701 21 1 -0.000312955 0.000792744 -0.000475294 22 48 -0.000188117 0.001001734 -0.000225884 23 16 -0.000402428 0.001474220 -0.000390744 24 48 -0.000204302 -0.000586906 -0.000577694 25 34 -0.001175476 0.000308843 0.000539180 26 1 0.000980841 0.000801962 -0.000206809 27 34 -0.000007482 0.000984350 0.000695834 28 34 -0.000284034 -0.000936942 0.000663925 29 1 -0.000884878 -0.001077260 -0.000147546 30 34 -0.000638853 -0.000712090 0.000593966 31 48 -0.000070781 -0.000082063 -0.000340767 32 48 0.000374704 0.000201540 -0.000790904 33 48 -0.000107063 0.000185129 -0.000558139 34 48 0.000158272 -0.000432808 -0.000730980 35 48 -0.000030663 -0.000332704 0.000114525 36 48 -0.000407952 0.000264962 0.000267147 37 34 0.000134626 0.000442948 -0.000359478 38 34 0.000492250 -0.000548587 -0.000075936 39 48 0.000071942 0.000222419 0.000302320 40 34 0.000358560 0.000596251 -0.000101204 41 48 0.000035602 -0.000110667 -0.000004231 42 34 0.000396469 -0.000550422 -0.000304037 43 48 0.000601660 -0.000285251 0.000103985 44 34 -0.000442122 0.000078132 -0.000326464 45 34 -0.000701146 0.000153264 -0.000388423 46 48 -0.000245208 0.000007582 0.000329316 ------------------------------------------------------------------- Cartesian Forces: Max 0.005910025 RMS 0.001310097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006060163 RMS 0.000823707 Search for a local minimum. Step number 21 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 21 DE= 5.60D-04 DEPred=-1.10D-03 R=-5.07D-01 Trust test=-5.07D-01 RLast= 7.47D-01 DXMaxT set to 4.95D-01 ITU= -1 1 0 -1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00254 0.00285 0.00502 0.00581 0.00701 Eigenvalues --- 0.00710 0.00781 0.00851 0.01055 0.01111 Eigenvalues --- 0.01129 0.01135 0.01377 0.01453 0.01599 Eigenvalues --- 0.01609 0.01636 0.01764 0.02089 0.02174 Eigenvalues --- 0.02307 0.02362 0.03181 0.03376 0.03903 Eigenvalues --- 0.04116 0.04173 0.04404 0.04453 0.04497 Eigenvalues --- 0.04637 0.04769 0.04862 0.04985 0.05295 Eigenvalues --- 0.05358 0.05446 0.05524 0.05710 0.05916 Eigenvalues --- 0.06588 0.06961 0.07013 0.07186 0.07337 Eigenvalues --- 0.07394 0.07526 0.07820 0.07951 0.08083 Eigenvalues --- 0.08168 0.08424 0.08478 0.08519 0.08537 Eigenvalues --- 0.08641 0.08718 0.08806 0.08892 0.08913 Eigenvalues --- 0.08936 0.09004 0.09059 0.09200 0.09256 Eigenvalues --- 0.09314 0.09335 0.09419 0.09539 0.09669 Eigenvalues --- 0.09677 0.09729 0.09768 0.09888 0.10016 Eigenvalues --- 0.10050 0.10126 0.10171 0.10225 0.10324 Eigenvalues --- 0.10589 0.10715 0.10740 0.10977 0.11067 Eigenvalues --- 0.11365 0.11677 0.11736 0.12057 0.12216 Eigenvalues --- 0.12279 0.12513 0.12748 0.13043 0.13310 Eigenvalues --- 0.13510 0.13615 0.13757 0.14039 0.14843 Eigenvalues --- 0.14963 0.15198 0.15215 0.15286 0.15806 Eigenvalues --- 0.16076 0.16177 0.16701 0.16848 0.18003 Eigenvalues --- 0.18101 0.18717 0.20454 0.22259 0.24823 Eigenvalues --- 0.25006 0.25772 0.26842 0.27229 0.27349 Eigenvalues --- 0.28752 0.29806 0.36235 0.37205 0.37264 Eigenvalues --- 0.37439 0.40920 0.41506 0.54127 0.55367 Eigenvalues --- 0.56228 0.72642 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-7.90139848D-04. DidBck=F Rises=T RFO-DIIS coefs: 0.27286 1.61299 -0.88586 Iteration 1 RMS(Cart)= 0.15314166 RMS(Int)= 0.00364243 Iteration 2 RMS(Cart)= 0.00890685 RMS(Int)= 0.00006699 Iteration 3 RMS(Cart)= 0.00003148 RMS(Int)= 0.00006623 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006623 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.17660 -0.00014 0.00032 0.00369 0.00413 5.18072 R2 5.15268 0.00005 0.00580 0.00268 0.00862 5.16130 R3 5.32826 0.00321 -0.02815 0.03662 0.00857 5.33682 R4 5.30682 0.00150 0.02710 -0.03009 -0.00299 5.30383 R5 2.86516 0.00131 0.00131 0.00260 0.00391 2.86906 R6 2.34098 -0.00358 -0.00479 0.00383 -0.00096 2.34002 R7 2.62778 -0.00190 -0.00447 0.00249 -0.00198 2.62580 R8 5.08832 0.00140 0.01720 -0.00243 0.01477 5.10309 R9 5.09311 0.00126 0.01642 -0.00303 0.01338 5.10648 R10 5.09153 0.00102 0.01359 -0.00073 0.01280 5.10434 R11 2.91915 -0.00192 -0.00629 -0.00064 -0.00694 2.91221 R12 3.62980 0.00126 0.00664 0.00020 0.00684 3.63664 R13 2.06099 -0.00034 0.00048 0.00000 0.00048 2.06147 R14 5.08351 0.00069 0.01335 -0.00384 0.00951 5.09302 R15 5.08958 0.00091 0.01329 -0.00454 0.00878 5.09836 R16 2.87036 0.00091 -0.00156 0.00340 0.00184 2.87220 R17 2.06712 0.00068 0.00045 0.00018 0.00063 2.06775 R18 2.07728 -0.00103 -0.00116 -0.00081 -0.00197 2.07531 R19 5.08379 0.00116 0.01558 -0.00314 0.01247 5.09626 R20 5.08130 0.00080 0.01314 -0.00269 0.01043 5.09173 R21 2.34677 -0.00606 -0.00911 0.00135 -0.00776 2.33901 R22 2.61668 -0.00009 0.00599 -0.00158 0.00441 2.62109 R23 5.10673 0.00035 0.01143 -0.00269 0.00868 5.11541 R24 5.09948 0.00050 0.01299 -0.00236 0.01059 5.11007 R25 5.10004 0.00052 -0.00592 0.00328 -0.00263 5.09741 R26 5.10875 0.00005 -0.00370 0.00116 -0.00255 5.10620 R27 5.09141 0.00040 0.00155 -0.00127 0.00026 5.09167 R28 5.09210 0.00036 -0.00184 0.00058 -0.00126 5.09084 R29 1.86083 -0.00102 -0.00134 -0.00014 -0.00149 1.85935 R30 5.12633 0.00009 -0.00589 0.00054 -0.00535 5.12097 R31 5.11681 0.00087 -0.00312 0.00208 -0.00103 5.11577 R32 1.85982 -0.00041 0.00061 -0.00099 -0.00038 1.85943 R33 5.07787 0.00053 0.01027 -0.00014 0.01014 5.08801 R34 5.20105 0.00041 0.01233 -0.00364 0.00870 5.20974 R35 5.06977 0.00117 0.01164 -0.00099 0.01067 5.08044 R36 5.19034 0.00048 0.01274 -0.00343 0.00933 5.19967 R37 5.22985 0.00043 0.00450 -0.00021 0.00427 5.23411 R38 5.20905 0.00069 0.00808 -0.00116 0.00687 5.21592 R39 5.07448 0.00106 0.01182 -0.00085 0.01099 5.08547 R40 5.19196 0.00038 0.01111 -0.00359 0.00753 5.19949 R41 5.07741 0.00052 0.01172 -0.00102 0.01069 5.08809 R42 5.19626 0.00050 0.01361 -0.00355 0.01007 5.20633 R43 5.05548 0.00076 0.01282 -0.00081 0.01200 5.06749 R44 5.21369 0.00027 0.01160 -0.00293 0.00867 5.22235 R45 5.06115 0.00042 0.01169 -0.00175 0.00991 5.07106 R46 5.21669 0.00018 0.00906 -0.00241 0.00664 5.22332 R47 5.22404 0.00053 0.00636 -0.00207 0.00425 5.22830 R48 5.24147 0.00020 0.00441 0.00005 0.00444 5.24591 R49 5.17893 0.00047 0.01297 -0.00446 0.00845 5.18738 R50 5.18854 0.00060 0.01039 -0.00455 0.00579 5.19432 R51 6.28460 0.00002 -0.00683 -0.00997 -0.01680 6.26780 R52 5.04450 0.00068 0.00908 -0.00178 0.00730 5.05181 R53 6.29298 0.00008 -0.01155 -0.00768 -0.01921 6.27378 R54 5.04740 0.00073 0.00931 -0.00199 0.00731 5.05471 R55 4.99027 0.00027 -0.00031 0.00130 0.00097 4.99124 R56 5.00159 0.00002 -0.00448 0.00230 -0.00219 4.99940 R57 4.81744 -0.00012 -0.00135 -0.00117 -0.00253 4.81491 R58 4.81312 -0.00007 -0.00088 -0.00052 -0.00141 4.81171 R59 5.04310 0.00074 0.01103 -0.00205 0.00897 5.05207 R60 6.29168 0.00019 -0.00800 -0.00786 -0.01584 6.27584 R61 4.99804 0.00019 -0.00369 0.00196 -0.00173 4.99631 R62 4.81887 -0.00029 -0.00358 -0.00014 -0.00373 4.81514 A1 2.12013 0.00050 -0.00495 0.00142 -0.00409 2.11603 A2 2.03634 -0.00029 0.00809 -0.01110 -0.00343 2.03291 A3 1.93551 0.00032 -0.01156 0.01510 0.00355 1.93906 A4 2.05323 -0.00093 0.00480 -0.01025 -0.00579 2.04744 A5 1.91037 -0.00238 -0.02689 0.01876 -0.00822 1.90215 A6 1.15369 0.00428 0.03751 0.00382 0.04153 1.19522 A7 2.19653 -0.00004 -0.00377 0.00427 0.00061 2.19714 A8 1.94715 0.00084 0.00377 -0.00503 -0.00114 1.94601 A9 2.13924 -0.00075 -0.00004 0.00066 0.00074 2.13998 A10 1.86414 0.00001 0.01139 -0.00344 0.00792 1.87206 A11 1.87847 0.00006 0.00986 -0.00267 0.00713 1.88560 A12 1.87636 0.00003 0.00955 -0.00190 0.00758 1.88394 A13 2.00088 0.00039 0.00250 0.00106 0.00355 2.00444 A14 1.86894 -0.00043 -0.00545 0.00332 -0.00217 1.86677 A15 1.86470 0.00020 0.00395 0.00170 0.00570 1.87040 A16 1.89720 -0.00017 0.00123 -0.00080 0.00034 1.89754 A17 1.95331 -0.00027 0.00176 -0.00486 -0.00311 1.95021 A18 1.87304 0.00028 -0.00474 -0.00012 -0.00489 1.86816 A19 2.20029 -0.00012 -0.00229 0.00019 -0.00219 2.19810 A20 2.17933 -0.00008 -0.00013 -0.00154 -0.00172 2.17761 A21 1.90237 0.00019 0.00153 0.00165 0.00311 1.90548 A22 2.00646 0.00171 -0.00556 0.00414 -0.00143 2.00503 A23 1.94162 -0.00130 -0.00336 -0.00007 -0.00347 1.93816 A24 1.92001 -0.00133 -0.00581 -0.00262 -0.00843 1.91158 A25 1.85202 0.00053 0.01116 0.00015 0.01130 1.86333 A26 1.86835 -0.00012 0.00062 -0.00070 -0.00005 1.86830 A27 1.86858 0.00055 0.00411 -0.00115 0.00297 1.87155 A28 2.17871 -0.00003 -0.00088 -0.00111 -0.00200 2.17671 A29 2.19146 -0.00018 -0.00247 0.00019 -0.00234 2.18912 A30 1.91189 0.00021 0.00226 0.00121 0.00341 1.91530 A31 2.18486 -0.00045 0.00019 0.00129 0.00142 2.18628 A32 1.96344 0.00064 0.00093 -0.00163 -0.00077 1.96267 A33 2.13481 -0.00017 -0.00088 0.00035 -0.00060 2.13421 A34 2.17857 -0.00015 -0.00045 -0.00113 -0.00143 2.17714 A35 2.18304 -0.00015 0.00106 -0.00257 -0.00131 2.18173 A36 1.92157 0.00030 -0.00110 0.00371 0.00261 1.92418 A37 1.86882 0.00028 0.00131 0.00467 0.00603 1.87485 A38 1.83837 -0.00007 0.00464 0.00070 0.00545 1.84382 A39 1.88444 -0.00037 0.00696 -0.00435 0.00253 1.88697 A40 1.83872 -0.00008 0.00316 0.00331 0.00659 1.84531 A41 1.86090 0.00058 0.00292 0.00413 0.00703 1.86793 A42 1.88447 -0.00010 0.00382 -0.00080 0.00295 1.88742 A43 1.94170 -0.00092 -0.00512 0.00320 -0.00192 1.93978 A44 1.92130 0.00074 -0.01173 0.01490 0.00317 1.92447 A45 1.93443 0.00032 -0.01301 0.01543 0.00244 1.93686 A46 1.97949 0.00021 -0.00739 0.00718 -0.00027 1.97922 A47 1.95889 -0.00128 -0.00803 -0.00147 -0.00951 1.94938 A48 1.69576 -0.00022 0.00021 -0.00137 -0.00117 1.69459 A49 1.96711 0.00010 0.00021 0.00164 0.00184 1.96895 A50 1.69047 0.00015 -0.00238 0.00179 -0.00061 1.68987 A51 1.67748 -0.00009 0.00281 -0.00338 -0.00055 1.67693 A52 1.97712 -0.00003 -0.00219 0.00322 0.00103 1.97815 A53 1.69828 0.00033 -0.00386 0.00227 -0.00161 1.69667 A54 2.19884 0.00028 -0.00387 0.00474 0.00090 2.19974 A55 1.94500 0.00040 0.00507 0.00335 0.00835 1.95335 A56 2.10268 -0.00069 -0.00245 -0.00546 -0.00789 2.09480 A57 1.87377 0.00499 0.01489 -0.00298 0.01191 1.88568 A58 2.17924 0.00064 -0.00185 0.00328 0.00148 2.18072 A59 1.94179 -0.00025 0.00586 0.00314 0.00892 1.95071 A60 2.11258 -0.00035 -0.00346 -0.00502 -0.00847 2.10411 A61 1.68043 -0.00009 0.00263 -0.00262 0.00002 1.68045 A62 1.97912 -0.00002 -0.00046 0.00197 0.00149 1.98061 A63 1.70149 0.00020 -0.00462 0.00245 -0.00219 1.69930 A64 1.68571 -0.00018 0.00128 -0.00177 -0.00050 1.68521 A65 1.97595 0.00014 0.00038 0.00149 0.00187 1.97783 A66 1.69144 0.00004 -0.00224 0.00024 -0.00202 1.68942 A67 1.69319 -0.00010 0.00184 -0.00285 -0.00102 1.69217 A68 1.97245 0.00022 -0.00095 0.00221 0.00127 1.97372 A69 1.67640 -0.00027 0.00189 -0.00219 -0.00033 1.67607 A70 1.69981 -0.00018 0.00201 -0.00349 -0.00148 1.69834 A71 1.97045 0.00029 -0.00130 0.00289 0.00162 1.97207 A72 1.67330 -0.00034 0.00144 -0.00184 -0.00042 1.67288 A73 2.19254 0.00039 -0.00096 0.00191 0.00102 2.19356 A74 1.93695 -0.00015 0.00518 0.00221 0.00730 1.94425 A75 2.10865 -0.00021 -0.00385 -0.00302 -0.00685 2.10180 A76 2.19527 0.00012 -0.00085 0.00128 0.00048 2.19575 A77 1.95464 0.00031 0.00078 0.00697 0.00769 1.96233 A78 2.09650 -0.00043 -0.00130 -0.00559 -0.00686 2.08963 A79 2.09161 -0.00001 0.01256 -0.00789 0.00476 2.09637 A80 1.96100 -0.00021 0.00661 0.00178 0.00835 1.96935 A81 2.14644 0.00028 -0.01030 0.00103 -0.00920 2.13724 A82 2.10249 -0.00025 0.01290 -0.00918 0.00383 2.10632 A83 1.94994 0.00017 0.00658 0.00207 0.00857 1.95851 A84 2.14425 0.00005 -0.01108 0.00131 -0.00972 2.13453 A85 1.98533 0.00009 0.00426 -0.00271 0.00152 1.98684 A86 1.67361 0.00000 0.00125 0.00177 0.00303 1.67665 A87 2.06244 -0.00004 -0.00223 0.00263 0.00041 2.06285 A88 1.67716 -0.00001 -0.00006 0.00198 0.00194 1.67910 A89 2.06346 -0.00006 -0.00005 0.00217 0.00214 2.06560 A90 1.99105 0.00012 0.00369 -0.00181 0.00184 1.99288 A91 1.66787 -0.00010 0.00306 0.00018 0.00325 1.67111 A92 2.06528 -0.00011 -0.00131 0.00177 0.00046 2.06575 A93 1.67921 0.00019 -0.00322 0.00438 0.00118 1.68040 A94 2.05299 0.00004 -0.00086 0.00275 0.00190 2.05490 A95 1.45082 0.00017 -0.00084 -0.00157 -0.00249 1.44833 A96 1.67951 0.00017 0.00322 0.00422 0.00746 1.68697 A97 1.68431 0.00009 0.00271 0.00280 0.00552 1.68984 A98 1.46010 0.00013 -0.00291 0.00093 -0.00204 1.45805 A99 1.68393 0.00043 0.00391 0.00355 0.00748 1.69141 A100 1.65887 -0.00004 0.00604 0.00058 0.00661 1.66549 A101 1.71116 -0.00002 -0.00008 -0.00205 -0.00216 1.70901 A102 2.61919 0.00013 0.00285 -0.00100 0.00184 2.62103 A103 1.71153 -0.00002 0.00076 -0.00243 -0.00167 1.70986 A104 2.61902 0.00012 0.00448 -0.00181 0.00268 2.62170 A105 1.98774 0.00011 0.00375 -0.00180 0.00190 1.98965 A106 2.06748 -0.00016 -0.00146 0.00249 0.00105 2.06853 A107 1.66776 -0.00010 0.00222 -0.00014 0.00209 1.66985 A108 2.05507 0.00005 -0.00059 0.00156 0.00099 2.05605 A109 1.68095 0.00018 -0.00093 0.00382 0.00292 1.68387 A110 1.45668 -0.00004 -0.00390 0.00019 -0.00379 1.45289 A111 1.68683 0.00025 0.00216 0.00342 0.00559 1.69242 A112 1.66103 -0.00016 0.00714 0.00086 0.00799 1.66902 A113 1.71201 0.00002 0.00007 -0.00207 -0.00200 1.71001 A114 2.61850 0.00016 0.00371 -0.00150 0.00221 2.62071 D1 2.39059 -0.00091 0.00988 -0.02622 -0.01631 2.37428 D2 0.38760 -0.00058 -0.00081 -0.02368 -0.02448 0.36312 D3 -0.33896 0.00123 -0.01041 0.02947 0.01898 -0.31998 D4 -2.34195 0.00155 -0.02110 0.03202 0.01081 -2.33114 D5 -1.61188 -0.00374 -0.05097 0.02165 -0.02926 -1.64114 D6 2.66830 -0.00341 -0.06166 0.02420 -0.03743 2.63088 D7 -0.39622 0.00074 0.00056 0.02381 0.02437 -0.37185 D8 -2.39593 0.00064 -0.00649 0.02140 0.01484 -2.38109 D9 2.32953 -0.00126 0.02169 -0.03256 -0.01067 2.31886 D10 0.32982 -0.00137 0.01464 -0.03496 -0.02020 0.30962 D11 -2.68756 0.00241 0.05413 -0.02207 0.03212 -2.65544 D12 1.59592 0.00231 0.04708 -0.02447 0.02259 1.61851 D13 2.48091 -0.00042 -0.00655 -0.00842 -0.01484 2.46607 D14 0.27674 -0.00146 0.02136 -0.04008 -0.01866 0.25808 D15 -0.26486 0.00129 -0.02345 0.04222 0.01864 -0.24622 D16 -2.46904 0.00025 0.00446 0.01056 0.01483 -2.45421 D17 -2.01583 0.00185 -0.00700 0.01466 0.00767 -2.00815 D18 2.06318 0.00080 0.02091 -0.01700 0.00386 2.06704 D19 0.44433 -0.00179 -0.13680 -0.01432 -0.15139 0.29294 D20 2.82993 -0.00299 -0.18082 0.01905 -0.16149 2.66844 D21 -1.49088 -0.00238 -0.15904 0.00215 -0.15690 -1.64778 D22 2.44882 0.00185 0.12485 0.01110 0.13595 2.58477 D23 -1.72836 0.00157 0.12391 0.01312 0.13706 -1.59130 D24 0.27408 0.00178 0.11775 0.01537 0.13313 0.40721 D25 -0.66836 -0.00029 0.08531 0.01542 0.10069 -0.56767 D26 1.43764 -0.00057 0.08436 0.01744 0.10181 1.53945 D27 -2.84310 -0.00036 0.07820 0.01969 0.09787 -2.74523 D28 -3.13496 0.00136 0.02976 0.00068 0.03039 -3.10457 D29 0.03011 -0.00071 -0.00834 0.00477 -0.00352 0.02659 D30 0.52691 0.00008 -0.02311 0.00573 -0.01735 0.50955 D31 -2.55629 0.00017 0.00104 -0.00155 -0.00045 -2.55674 D32 2.53746 0.00014 -0.00154 0.00055 -0.00103 2.53643 D33 -0.54574 0.00023 0.02261 -0.00674 0.01587 -0.52987 D34 2.55386 -0.00021 -0.00258 0.00049 -0.00217 2.55169 D35 -0.53133 -0.00005 0.02420 -0.00679 0.01738 -0.51394 D36 0.54189 -0.00029 -0.02432 0.00618 -0.01817 0.52372 D37 -2.54330 -0.00013 0.00245 -0.00111 0.00139 -2.54191 D38 0.57136 -0.00005 -0.02891 0.01250 -0.01643 0.55493 D39 -2.56916 0.00000 0.00844 -0.00673 0.00168 -2.56748 D40 2.57381 0.00001 -0.00601 0.00626 0.00023 2.57404 D41 -0.56671 0.00005 0.03134 -0.01298 0.01834 -0.54837 D42 -1.02950 -0.00035 0.01186 0.01256 0.02443 -1.00507 D43 1.07585 0.00059 0.01993 0.01571 0.03565 1.11149 D44 -3.13975 -0.00039 0.01925 0.01256 0.03184 -3.10791 D45 -3.11983 0.00007 0.01643 0.00820 0.02464 -3.09520 D46 -1.01449 0.00102 0.02450 0.01136 0.03586 -0.97863 D47 1.05310 0.00004 0.02383 0.00820 0.03205 1.08515 D48 1.09766 -0.00001 0.02053 0.01179 0.03230 1.12997 D49 -3.08018 0.00094 0.02860 0.01494 0.04352 -3.03666 D50 -1.01259 -0.00004 0.02793 0.01179 0.03971 -0.97288 D51 2.72450 -0.00071 0.01199 -0.01165 0.00033 2.72483 D52 -1.38802 -0.00062 0.01230 -0.00878 0.00351 -1.38451 D53 0.72767 -0.00087 0.01227 -0.01515 -0.00286 0.72481 D54 -1.68788 -0.00018 0.01662 -0.00470 0.01196 -1.67591 D55 0.06696 -0.00009 0.01411 -0.00300 0.01114 0.07810 D56 1.40305 -0.00027 -0.00441 0.00153 -0.00285 1.40020 D57 -3.12530 -0.00018 -0.00693 0.00323 -0.00367 -3.12896 D58 1.68933 0.00012 -0.01583 0.00410 -0.01169 1.67763 D59 -0.06782 -0.00019 -0.01239 0.00253 -0.00985 -0.07767 D60 -1.40235 0.00021 0.00506 -0.00210 0.00292 -1.39943 D61 3.12369 -0.00010 0.00850 -0.00367 0.00476 3.12845 D62 3.00059 0.00099 -0.01571 0.01748 0.00179 3.00238 D63 -0.12795 -0.00010 -0.03535 0.01676 -0.01858 -0.14653 D64 0.84677 0.00114 -0.01604 0.01475 -0.00131 0.84547 D65 -2.28176 0.00005 -0.03568 0.01404 -0.02168 -2.30344 D66 -1.14432 0.00032 -0.02632 0.01632 -0.00999 -1.15431 D67 2.01033 -0.00077 -0.04597 0.01560 -0.03036 1.97997 D68 -1.69124 0.00004 0.01584 -0.00243 0.01339 -1.67784 D69 0.07121 0.00022 0.01181 -0.00055 0.01127 0.08248 D70 1.40167 -0.00011 -0.00756 0.00384 -0.00367 1.39800 D71 -3.11906 0.00007 -0.01159 0.00573 -0.00580 -3.12486 D72 1.69637 0.00008 -0.01791 0.00480 -0.01316 1.68321 D73 -0.05677 0.00009 -0.01608 0.00505 -0.01106 -0.06783 D74 -1.39610 0.00022 0.00558 -0.00149 0.00404 -1.39206 D75 3.13395 0.00023 0.00741 -0.00124 0.00613 3.14009 D76 -3.10682 0.00004 -0.01081 -0.00848 -0.01931 -3.12613 D77 0.04740 -0.00100 -0.02985 -0.00918 -0.03900 0.00840 D78 -1.72058 0.00015 0.02103 -0.00963 0.01142 -1.70916 D79 0.01864 -0.00015 0.02374 -0.01291 0.01085 0.02949 D80 1.42008 0.00011 -0.01147 0.00712 -0.00440 1.41569 D81 -3.12388 -0.00019 -0.00876 0.00385 -0.00497 -3.12885 D82 1.71343 -0.00016 -0.02290 0.01037 -0.01250 1.70092 D83 -0.02496 0.00023 -0.02510 0.01339 -0.01170 -0.03666 D84 -1.42723 -0.00012 0.00978 -0.00644 0.00336 -1.42387 D85 3.11757 0.00028 0.00758 -0.00342 0.00417 3.12173 D86 -1.74541 -0.00017 -0.00181 -0.01198 -0.01383 -1.75924 D87 1.10713 -0.00031 -0.00681 -0.00288 -0.00968 1.09746 D88 0.22645 -0.00029 0.00755 -0.01097 -0.00339 0.22306 D89 3.07899 -0.00043 0.00255 -0.00187 0.00077 3.07976 D90 1.75668 0.00038 0.00165 0.01279 0.01443 1.77111 D91 -1.05265 0.00034 0.00035 0.00929 0.00959 -1.04306 D92 -0.23547 0.00026 -0.00529 0.00906 0.00375 -0.23172 D93 -3.04480 0.00022 -0.00659 0.00555 -0.00109 -3.04589 D94 -1.75450 -0.00070 -0.00004 -0.01404 -0.01408 -1.76858 D95 1.06869 -0.00065 0.00069 -0.01083 -0.01010 1.05859 D96 0.22880 -0.00012 0.00653 -0.00812 -0.00155 0.22726 D97 3.05199 -0.00007 0.00727 -0.00491 0.00243 3.05443 D98 1.74870 0.00035 -0.00271 0.01666 0.01403 1.76273 D99 -1.10266 0.00041 0.00271 0.00722 0.00997 -1.09269 D100 -0.21978 0.00022 -0.00955 0.01127 0.00167 -0.21812 D101 -3.07115 0.00027 -0.00412 0.00182 -0.00240 -3.07354 D102 -1.79279 -0.00087 0.00587 -0.01822 -0.01235 -1.80514 D103 0.93234 -0.00065 0.02452 -0.02965 -0.00532 0.92702 D104 0.38575 0.00028 -0.02604 0.01917 -0.00683 0.37892 D105 3.11088 0.00049 -0.00740 0.00774 0.00019 3.11107 D106 1.78064 0.00110 -0.00685 0.01861 0.01170 1.79234 D107 -0.93803 0.00113 -0.02362 0.03138 0.00788 -0.93016 D108 -0.39080 -0.00029 0.02455 -0.01873 0.00576 -0.38504 D109 -3.10948 -0.00025 0.00778 -0.00596 0.00194 -3.10754 D110 -0.46649 -0.00001 0.00233 -0.00312 -0.00075 -0.46724 D111 2.31239 0.00008 0.00540 0.00235 0.00777 2.32016 D112 -2.45641 -0.00010 0.00256 -0.00488 -0.00230 -2.45871 D113 0.32248 -0.00001 0.00563 0.00058 0.00622 0.32869 D114 -0.71880 0.00008 -0.00223 0.00110 -0.00112 -0.71992 D115 -2.45232 0.00008 -0.00352 -0.00143 -0.00495 -2.45727 D116 3.02902 0.00012 -0.00541 -0.00287 -0.00829 3.02073 D117 1.03950 -0.00007 -0.00303 0.00072 -0.00232 1.03718 D118 -0.69403 -0.00008 -0.00433 -0.00181 -0.00614 -0.70017 D119 -1.49588 -0.00003 -0.00621 -0.00325 -0.00948 -1.50536 D120 0.48273 -0.00001 -0.00628 0.00646 0.00012 0.48284 D121 -2.34594 -0.00004 -0.00199 -0.00490 -0.00692 -2.35285 D122 2.48089 0.00000 -0.00870 0.00951 0.00078 2.48167 D123 -0.34778 -0.00003 -0.00442 -0.00185 -0.00625 -0.35403 D124 0.71936 -0.00002 0.00473 -0.00323 0.00150 0.72086 D125 2.45347 0.00016 0.00326 0.00140 0.00466 2.45814 D126 -3.03513 0.00007 0.00685 0.00193 0.00880 -3.02633 D127 -1.02432 -0.00007 0.00385 -0.00119 0.00265 -1.02167 D128 0.70980 0.00011 0.00238 0.00344 0.00581 0.71561 D129 1.50438 0.00003 0.00597 0.00397 0.00995 1.51433 D130 -1.56623 -0.00012 0.01734 -0.00912 0.00822 -1.55801 D131 3.06964 -0.00005 0.01196 -0.00943 0.00252 3.07216 D132 1.30444 -0.00008 0.01231 0.00123 0.01353 1.31797 D133 -0.34288 -0.00001 0.00692 0.00091 0.00783 -0.33504 D134 1.51641 0.00018 -0.00680 0.00156 -0.00524 1.51116 D135 -3.09419 0.00027 -0.00450 0.00377 -0.00073 -3.09492 D136 -1.30748 -0.00007 -0.00829 -0.00353 -0.01183 -1.31931 D137 0.36510 0.00002 -0.00599 -0.00132 -0.00731 0.35779 D138 -0.48078 0.00000 0.00881 -0.00785 0.00103 -0.47976 D139 2.34901 0.00006 0.00333 0.00429 0.00765 2.35667 D140 -2.48214 0.00000 0.00966 -0.00980 -0.00011 -2.48224 D141 0.34766 0.00006 0.00418 0.00235 0.00652 0.35418 D142 -0.72379 0.00010 -0.00309 0.00159 -0.00150 -0.72528 D143 3.02854 0.00006 -0.00562 -0.00243 -0.00806 3.02048 D144 -2.45921 -0.00007 -0.00377 -0.00227 -0.00604 -2.46525 D145 1.02506 0.00009 -0.00243 0.00023 -0.00218 1.02288 D146 -1.50580 0.00005 -0.00496 -0.00379 -0.00874 -1.51454 D147 -0.71037 -0.00009 -0.00311 -0.00363 -0.00672 -0.71709 D148 0.46590 -0.00006 -0.00346 0.00267 -0.00084 0.46506 D149 -2.32840 -0.00014 -0.00581 -0.00181 -0.00766 -2.33606 D150 2.46319 0.00005 -0.00327 0.00391 0.00062 2.46381 D151 -0.33111 -0.00003 -0.00561 -0.00057 -0.00620 -0.33731 D152 0.71583 -0.00006 0.00328 -0.00209 0.00119 0.71701 D153 2.44706 -0.00006 0.00543 0.00030 0.00572 2.45279 D154 -3.03237 -0.00010 0.00567 0.00205 0.00772 -3.02465 D155 -1.03360 0.00009 0.00282 -0.00055 0.00230 -1.03130 D156 0.69764 0.00010 0.00497 0.00185 0.00683 0.70448 D157 1.50140 0.00006 0.00520 0.00360 0.00883 1.51022 D158 -0.38961 0.00026 -0.01025 0.00946 -0.00073 -0.39034 D159 2.28087 0.00023 0.01336 -0.00500 0.00844 2.28931 D160 -2.38190 0.00010 -0.00995 0.00809 -0.00179 -2.38370 D161 0.28857 0.00007 0.01366 -0.00637 0.00738 0.29595 D162 -0.69541 0.00011 -0.01044 0.00841 -0.00201 -0.69742 D163 -2.42226 0.00011 -0.01301 0.00648 -0.00651 -2.42877 D164 3.05451 0.00007 -0.01236 0.00364 -0.00872 3.04579 D165 1.05475 -0.00008 -0.00773 0.00469 -0.00305 1.05171 D166 -0.67210 -0.00008 -0.01031 0.00276 -0.00755 -0.67964 D167 -1.47851 -0.00012 -0.00966 -0.00008 -0.00976 -1.48827 D168 0.39686 -0.00024 0.01253 -0.01014 0.00231 0.39917 D169 -2.28245 -0.00035 -0.01276 0.00270 -0.01016 -2.29261 D170 2.38767 -0.00004 0.01182 -0.00813 0.00364 2.39131 D171 -0.29164 -0.00015 -0.01347 0.00472 -0.00883 -0.30047 D172 0.70059 -0.00022 0.00915 -0.00746 0.00168 0.70226 D173 -3.04712 -0.00026 0.01132 -0.00312 0.00820 -3.03891 D174 2.42754 -0.00023 0.01188 -0.00616 0.00571 2.43325 D175 -1.05511 0.00007 0.00653 -0.00332 0.00320 -1.05191 D176 1.48037 0.00003 0.00871 0.00102 0.00973 1.49009 D177 0.67184 0.00007 0.00927 -0.00202 0.00723 0.67907 D178 -1.52715 0.00000 0.00655 0.00082 0.00737 -1.51977 D179 3.08885 -0.00018 0.00368 -0.00299 0.00069 3.08954 D180 1.31363 0.00017 0.00773 0.00482 0.01258 1.32621 D181 -0.35356 -0.00001 0.00486 0.00102 0.00589 -0.34766 D182 1.56388 0.00021 -0.01634 0.00805 -0.00828 1.55559 D183 -3.07047 0.00002 -0.00977 0.00858 -0.00121 -3.07168 D184 -1.30598 0.00017 -0.01134 -0.00192 -0.01325 -1.31923 D185 0.34285 -0.00003 -0.00477 -0.00139 -0.00618 0.33668 D186 -1.42275 0.00030 -0.01184 0.01459 0.00278 -1.41996 D187 -3.10038 0.00004 -0.01293 0.01122 -0.00169 -3.10208 D188 1.28727 0.00044 0.01360 0.00030 0.01399 1.30126 D189 -0.39037 0.00018 0.01251 -0.00307 0.00951 -0.38086 D190 1.42712 -0.00062 0.00947 -0.01493 -0.00548 1.42163 D191 3.10232 -0.00017 0.01255 -0.01133 0.00122 3.10354 D192 -1.27978 -0.00050 -0.01437 0.00115 -0.01330 -1.29308 D193 0.39542 -0.00005 -0.01129 0.00475 -0.00660 0.38882 D194 1.00330 0.00000 0.00149 -0.00161 -0.00014 1.00317 D195 -0.99898 -0.00008 -0.00304 0.00053 -0.00251 -1.00148 D196 -1.00389 0.00005 0.00061 -0.00033 0.00031 -1.00358 D197 1.00359 0.00019 0.00434 -0.00144 0.00292 1.00651 D198 -0.73517 -0.00010 0.00101 0.00050 0.00153 -0.73365 D199 -0.74019 -0.00005 0.00565 0.00070 0.00637 -0.73382 D200 0.72667 0.00011 0.00075 -0.00039 0.00034 0.72701 D201 0.72166 0.00015 0.00540 -0.00019 0.00519 0.72684 D202 0.72629 0.00017 -0.00277 0.00086 -0.00194 0.72435 D203 0.74886 0.00005 -0.01191 0.00430 -0.00762 0.74124 D204 -0.74274 0.00002 -0.00080 -0.00042 -0.00120 -0.74394 D205 -0.72018 -0.00011 -0.00994 0.00303 -0.00688 -0.72705 D206 1.00333 -0.00001 0.00212 0.00038 0.00247 1.00580 D207 -1.00105 -0.00014 -0.00191 0.00163 -0.00029 -1.00134 D208 -0.72711 -0.00012 0.00089 -0.00074 0.00019 -0.72691 D209 -0.75270 0.00000 0.00389 -0.00628 -0.00236 -0.75506 D210 0.73894 -0.00015 -0.00209 -0.00018 -0.00230 0.73664 D211 0.71334 -0.00004 0.00091 -0.00573 -0.00485 0.70849 Item Value Threshold Converged? Maximum Force 0.006060 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.946049 0.001800 NO RMS Displacement 0.155291 0.001200 NO Predicted change in Energy=-1.745906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.864362 0.936393 -4.063142 2 6 0 -5.054178 -1.504859 -8.623568 3 34 0 -4.587842 -0.477844 1.750240 4 6 0 -4.395549 -0.653163 -7.553110 5 48 0 -2.121599 -0.270198 0.670015 6 6 0 -3.390803 0.388816 -8.081957 7 48 0 -5.833618 1.889027 1.365477 8 6 0 -2.245654 -0.184962 -8.900200 9 48 0 -5.946129 -2.365977 0.376945 10 8 0 -1.413952 0.480703 -9.530428 11 1 0 -3.889409 1.130262 -8.713568 12 34 0 -2.130044 0.776886 -3.944842 13 8 0 -5.418891 -2.680983 -8.492911 14 34 0 -6.193514 3.152748 -3.179501 15 8 0 -5.223492 -0.795281 -9.806183 16 34 0 -6.270616 -1.512613 -4.040673 17 8 0 -2.212995 -1.571187 -8.866409 18 34 0 -0.677587 1.994522 0.447524 19 1 0 -5.680875 -1.341098 -10.485146 20 34 0 -0.783699 -2.293848 -0.510544 21 1 0 -1.459682 -1.930040 -9.387889 22 48 0 -1.503424 -1.681105 -3.027352 23 16 0 -5.805827 0.266335 -6.620880 24 48 0 -1.374475 2.585683 -2.085103 25 34 0 -8.477785 2.178578 0.921192 26 1 0 -3.932038 -1.335222 -6.838979 27 34 0 -4.615442 4.286779 1.201832 28 34 0 -4.822701 -4.542004 -0.776497 29 1 0 -2.943550 0.929252 -7.237003 30 34 0 -8.611187 -2.335443 -0.080084 31 48 0 -4.502941 4.391586 -1.486278 32 48 0 -8.315241 2.287507 -1.762800 33 48 0 -8.522076 -1.288437 -2.549284 34 48 0 -4.662649 -3.546213 -3.261202 35 48 0 -1.897885 4.161490 1.637271 36 48 0 -2.096685 -4.706821 -0.353551 37 34 0 -2.165641 5.141758 -2.762551 38 34 0 -2.355485 -3.675884 -4.749701 39 48 0 -1.058751 6.362099 -0.698146 40 34 0 -0.530161 6.453151 1.792697 41 48 0 -1.313623 -5.711525 -3.419392 42 34 0 -0.832910 -6.899594 -1.219214 43 48 0 -9.883257 -0.180516 1.093870 44 34 0 -10.097780 0.826595 -3.310239 45 34 0 -12.552172 -0.088303 0.968647 46 48 0 -11.930827 0.470950 -1.438381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.176217 0.000000 3 Se 5.989319 10.434947 0.000000 4 C 3.863464 1.518242 9.306989 0.000000 5 Cd 5.601909 9.823191 2.700437 8.540333 0.000000 6 C 4.315332 2.578016 9.942641 1.541076 8.868044 7 Cd 5.596148 10.578610 2.702235 9.384666 4.350287 8 C 5.613573 3.115519 10.908872 2.579905 9.571398 9 Cd 5.638283 9.085501 2.701098 8.259770 4.370951 10 O 6.481065 4.244537 11.757801 3.753047 10.252496 11 H 4.755479 2.882473 10.609670 2.187108 9.650807 12 Se 2.741520 5.970544 6.328434 4.494124 4.732162 13 O 5.745934 1.238286 10.510310 2.458151 10.032110 14 Se 2.731245 7.254602 6.329434 6.070098 6.566264 15 O 6.009176 1.389513 11.578244 2.404584 10.938381 16 Se 2.824125 4.741593 6.118590 4.073296 6.399102 17 O 6.032336 2.852314 10.933825 2.707594 9.625191 18 Se 6.244584 10.662313 4.806221 9.211060 2.695112 19 H 6.862638 1.971051 12.314407 3.274470 11.758099 20 Se 6.301366 9.202208 4.783359 8.083009 2.697936 21 H 6.939829 3.699374 11.659854 3.690006 10.215413 22 Cd 4.384069 6.629973 5.812647 5.468413 4.005412 23 S 2.806663 2.777204 8.491934 1.924425 8.186486 24 Cd 4.337292 8.545423 5.866923 7.036768 4.037936 25 Se 6.280400 10.788476 4.782839 9.823299 6.816208 26 H 3.706040 2.114883 8.656782 1.090885 7.797241 27 Se 6.245558 11.413765 4.796159 10.054869 5.221888 28 Se 6.388787 8.417502 4.791342 7.824834 5.257060 29 H 3.709847 3.507450 9.244142 2.170774 8.039603 30 Se 6.372468 9.291571 4.794586 8.743442 6.851469 31 Cd 4.325415 9.274311 5.847530 7.890974 5.661503 32 Cd 4.361840 8.490389 5.820835 7.585461 7.128930 33 Cd 4.540980 6.997862 5.883975 6.516907 7.236491 34 Cd 4.558240 5.751121 5.876652 5.182814 5.713464 35 Cd 7.189989 12.138967 5.363959 10.671566 4.541530 36 Cd 7.298422 9.348395 5.340043 8.576163 4.553234 37 Se 5.163306 9.320551 7.603438 7.842388 6.408878 38 Se 5.295179 5.196454 7.580246 4.599761 6.405211 39 Cd 7.432642 11.860218 8.076751 10.360437 6.854843 40 Se 9.138423 13.867055 8.031517 12.360624 6.999751 41 Cd 7.564190 7.666240 8.052145 7.223083 6.854496 42 Se 9.259763 10.086958 8.009747 9.582721 7.012760 43 Cd 7.282277 10.931719 5.344215 10.252248 7.773739 44 Se 5.288438 7.687982 7.594039 7.259964 8.981360 45 Se 9.245070 12.257125 8.012064 11.809738 10.436431 46 Cd 7.552545 10.139972 8.061447 9.769030 10.060595 6 7 8 9 10 6 C 0.000000 7 Cd 9.872790 0.000000 8 C 1.519904 11.070638 0.000000 9 Cd 9.255895 4.369772 10.223295 0.000000 10 O 2.452438 11.842195 1.237750 11.260562 0.000000 11 H 1.094204 10.292852 2.113428 9.954456 2.686462 12 Se 4.342331 6.569079 5.049167 6.566425 5.639086 13 O 3.702120 10.874042 4.057763 8.891094 5.206941 14 Se 6.287176 4.731104 7.710532 6.570071 8.385602 15 O 2.780969 11.505813 3.171879 10.328861 4.027005 16 Se 5.314201 6.402232 6.448098 4.510972 7.595914 17 O 2.417480 11.391816 1.387022 10.000379 2.299922 18 Se 9.093508 5.238169 9.725684 6.839332 10.118963 19 H 3.743307 12.283904 3.955938 10.913559 4.736779 20 Se 8.445115 6.820379 8.773314 5.238657 9.457994 21 H 3.288127 12.220944 1.975067 10.755010 2.415386 22 Cd 5.778910 7.126946 6.105710 5.638787 6.853570 23 S 2.825259 8.149589 4.251329 7.477854 5.272569 24 Cd 6.697317 5.681178 7.408169 7.175001 7.737271 25 Se 10.494633 2.696823 11.869520 5.230531 12.728585 26 H 2.193225 9.018031 2.900969 7.562313 4.108800 27 Se 10.143106 2.694429 11.298823 6.834495 11.828659 28 Se 8.929338 6.853332 9.571809 2.706957 10.652627 29 H 1.098204 9.125586 2.120083 8.823051 2.792967 30 Se 9.934987 5.258391 11.087786 2.704133 12.208188 31 Cd 7.794999 4.020697 9.000354 7.156748 9.462834 32 Cd 8.233278 4.012899 9.689967 5.643235 10.546487 33 Cd 7.730046 5.713968 8.996958 4.044676 10.118876 34 Cd 6.351514 7.233198 6.995582 4.034401 8.128547 35 Cd 10.532107 4.552797 11.403985 7.783607 11.768598 36 Cd 9.347113 7.773348 9.670295 4.564143 10.563693 37 Se 7.237925 6.408973 8.127181 8.972993 8.251947 38 Se 5.357014 8.970008 5.424503 6.394614 6.404611 39 Cd 9.779532 6.860486 10.561554 10.060895 10.617260 40 Se 11.936005 7.010022 12.702184 10.445769 12.832162 41 Cd 7.954141 10.054537 7.839059 6.860393 8.700490 42 Se 10.332521 10.436837 10.299499 7.017580 11.130259 43 Cd 11.254861 4.555914 12.578331 4.559736 13.603016 44 Se 8.242844 6.416709 9.691583 6.405001 10.687341 45 Se 12.886883 7.014718 14.269821 7.012681 15.317124 46 Cd 10.820160 6.859192 12.243836 6.867326 13.269739 11 12 13 14 15 11 H 0.000000 12 Se 5.095193 0.000000 13 O 4.112613 6.592291 0.000000 14 Se 6.326551 4.768884 7.928731 0.000000 15 O 2.584821 6.811494 2.306238 7.774368 0.000000 16 Se 5.872893 4.732370 4.681127 4.744803 5.903570 17 O 3.183010 5.453636 3.413051 8.396488 3.247815 18 Se 9.746197 4.783842 11.147721 6.702406 11.557974 19 H 3.529229 7.737560 2.415146 8.592433 0.983924 20 Se 9.415921 4.799630 9.238672 8.127413 10.409917 21 H 3.965316 6.115848 4.127983 9.316007 3.953343 22 Cd 6.777150 2.697435 6.797277 6.736930 7.783068 23 S 2.966204 4.575284 3.512962 4.508300 3.407682 24 Cd 7.237381 2.702084 9.227950 4.974174 9.266117 25 Se 10.722908 8.120151 11.027125 4.794016 11.597880 26 H 3.097501 4.010513 2.599479 6.216746 3.280806 27 Se 10.431005 6.707071 11.965921 4.792955 12.139747 28 Se 9.800139 6.751252 7.960018 8.176966 9.784365 29 H 1.765021 3.394604 4.553945 5.654160 3.843545 30 Se 10.432800 8.162607 9.004765 6.750686 10.413720 31 Cd 7.952759 4.974056 9.997655 2.694394 9.830748 32 Cd 8.321080 6.730524 8.852634 2.693958 9.151967 33 Cd 8.081466 6.860847 6.848039 5.054058 7.986641 34 Cd 7.224653 5.056742 5.356427 6.872140 7.121724 35 Cd 10.967879 6.532184 12.721537 6.532326 12.906660 36 Cd 10.352549 6.555114 9.021654 9.302840 10.697164 37 Se 7.380927 4.522299 10.228193 4.511515 9.706268 38 Se 6.415933 4.530538 4.938208 7.989131 6.487784 39 Cd 9.981570 6.548535 12.710095 6.543917 12.309732 40 Se 12.247420 8.227938 14.598829 8.227331 14.460330 41 Cd 9.026241 6.560649 7.195694 10.121573 8.958104 42 Se 11.401145 8.248633 9.577816 11.559774 11.413846 43 Cd 11.568499 9.296104 10.866888 6.556413 11.870235 44 Se 8.236021 7.993123 7.813782 4.546578 8.281694 45 Se 13.048894 11.554725 12.129582 8.254942 13.050146 46 Cd 10.864043 10.120835 10.104770 6.568128 10.798694 16 17 18 19 20 16 Se 0.000000 17 O 6.305192 0.000000 18 Se 7.982849 10.090644 0.000000 19 H 6.473674 3.833985 12.477280 0.000000 20 Se 6.571026 8.507973 4.395369 11.152701 0.000000 21 H 7.205002 0.983971 10.618343 4.401056 8.910475 22 Cd 4.876610 5.883040 5.125134 8.554846 2.688453 23 S 3.168305 4.618152 8.902124 4.187124 8.313394 24 Cd 6.677759 7.998049 2.692458 10.223767 5.161209 25 Se 6.566322 12.210875 7.816734 12.260317 9.013957 26 H 3.651155 2.668569 8.647067 4.043884 7.133028 27 Se 7.991020 11.893569 4.618455 13.015130 7.805071 28 Se 4.682789 9.004610 7.836222 10.258661 4.630171 29 H 5.220019 3.072599 8.082163 4.816416 7.765216 30 Se 4.673498 10.895891 9.053671 10.855449 7.839425 31 Cd 6.671519 9.760371 4.911094 10.734562 7.712318 32 Cd 4.879560 10.128583 7.956452 9.807446 8.903993 33 Cd 2.709902 8.932554 9.016356 8.429301 8.065345 34 Cd 2.707151 6.428054 7.767568 7.621331 4.917396 35 Cd 9.140857 11.970387 2.756878 13.839887 6.893904 36 Cd 6.420243 9.072733 6.896634 11.261604 2.751549 37 Se 7.922440 9.073199 4.735397 10.678144 7.891104 38 Se 4.528875 4.625725 7.872737 7.028853 4.727683 39 Cd 10.017340 11.445078 4.531400 13.284903 8.662348 40 Se 11.420789 13.447619 4.659463 15.428078 9.048712 41 Cd 6.525997 6.900816 8.645273 9.386075 4.519152 42 Se 8.157747 9.422109 9.050272 11.843021 4.660207 43 Cd 6.417880 12.648084 9.481187 12.372574 9.478516 44 Se 4.544515 9.939327 10.209058 8.699841 10.214086 45 Se 8.159650 14.346632 12.067124 13.415424 12.064385 46 Cd 6.537923 12.400894 11.511443 11.144029 11.522302 21 22 23 24 25 21 H 0.000000 22 Cd 6.365557 0.000000 23 S 5.600837 5.934361 0.000000 24 Cd 8.586600 4.371491 6.752001 0.000000 25 Se 13.130562 8.895497 8.226718 7.724025 0.000000 26 H 3.600458 4.532803 2.474598 6.671878 9.655613 27 Se 12.678716 7.948980 8.875574 4.919506 4.409192 28 Se 9.606682 4.926327 7.631742 8.025375 7.836326 29 H 3.873464 5.158400 3.001949 5.634522 9.937038 30 Se 11.744940 7.722359 7.577685 8.978172 4.625660 31 Cd 10.566922 6.946192 6.714116 3.661581 5.147106 32 Cd 11.087307 7.984349 5.829515 6.954640 2.691114 33 Cd 9.851680 7.045865 5.135487 8.143247 4.905747 34 Cd 7.099811 3.676142 5.208630 7.056589 8.051144 35 Cd 12.603687 7.486669 9.931833 4.075929 6.909400 36 Cd 9.472885 4.081193 8.818698 7.529972 9.473760 37 Se 9.716162 6.860036 7.204679 2.760144 7.886290 38 Se 5.036191 2.769772 5.563026 6.875295 10.193935 39 Cd 12.017984 8.385467 9.735083 4.035425 8.669843 40 Se 14.005263 9.505063 11.700326 5.541436 9.066214 41 Cd 7.067102 4.053888 8.134141 8.404028 11.507372 42 Se 9.582096 5.563415 10.259554 9.540101 12.059795 43 Cd 13.560410 9.458215 8.737418 9.495109 2.751452 44 Se 10.915751 8.957206 5.449321 8.982839 4.728345 45 Se 15.287026 11.856637 10.160702 11.891866 4.662791 46 Cd 13.364293 10.765078 8.025945 10.785495 4.517418 26 27 28 29 30 26 H 0.000000 27 Se 9.835069 0.000000 28 Se 6.915954 9.050092 0.000000 29 H 2.502673 9.234834 8.672024 0.000000 30 Se 8.281155 7.839841 4.439203 9.695454 0.000000 31 Cd 7.859623 2.692503 8.967445 6.891321 8.006745 32 Cd 7.622613 5.145351 7.733877 7.788891 4.928568 33 Cd 6.282684 7.772753 5.235824 7.616614 2.683488 34 Cd 4.268813 9.015357 2.681599 6.228329 5.213101 35 Cd 10.305263 2.755072 9.493769 9.502291 9.498835 36 Cd 7.536377 9.468273 2.763550 8.936689 6.938079 37 Se 7.854215 4.738022 10.236192 6.194439 10.229820 38 Se 3.511310 10.194712 4.756435 5.266855 7.920600 39 Cd 10.257405 4.535077 11.535724 8.707752 11.535533 40 Se 12.113519 4.661739 12.079739 10.856951 12.085101 41 Cd 6.140171 11.498861 4.546021 7.831394 8.706512 42 Se 8.494032 12.054209 4.655391 10.097495 9.090142 43 Cd 9.984009 6.907840 6.937584 10.899292 2.764062 44 Se 7.425755 7.898587 7.941547 8.161680 4.758397 45 Se 11.697031 9.065726 9.089868 12.676503 4.656269 46 Cd 9.818826 8.662917 8.723145 10.705382 4.554209 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.363169 0.000000 33 Cd 7.038898 3.667249 0.000000 34 Cd 8.135387 7.044071 4.527644 0.000000 35 Cd 4.073797 7.500317 9.545096 9.541889 0.000000 36 Cd 9.479143 9.464515 7.602121 4.047914 9.091196 37 Se 2.766696 6.853017 9.044178 9.053427 4.515645 38 Se 8.963569 8.944401 6.969117 2.748718 10.120634 39 Cd 4.045556 8.390020 10.847056 10.850437 3.316775 40 Se 5.548397 9.518488 11.943856 11.941802 2.673300 41 Cd 10.769472 10.758786 8.501917 3.991187 11.107999 42 Se 11.875655 11.861011 9.611319 5.484685 11.473502 43 Cd 7.517252 4.087832 4.043868 7.586127 9.105738 44 Se 6.880277 2.776018 2.745042 6.975996 10.140890 45 Se 9.533424 5.572868 5.482502 9.596527 11.490067 46 Cd 8.399236 4.059260 3.993636 8.502158 11.123833 36 37 38 39 40 36 Cd 0.000000 37 Se 10.139159 0.000000 38 Se 4.522825 9.040775 0.000000 39 Cd 11.122817 2.641251 10.902189 0.000000 40 Se 11.471938 5.014462 12.195578 2.547940 0.000000 41 Cd 3.319939 10.906472 2.645569 12.379117 13.257414 42 Se 2.674837 12.212789 5.017458 13.273847 13.691569 43 Cd 9.122125 10.137070 10.150481 11.130545 11.488007 44 Se 10.167508 9.046514 9.071246 10.916450 12.216277 45 Se 11.506351 12.212919 12.228764 13.284751 13.711252 46 Cd 11.166759 10.905445 10.947523 12.387721 13.274102 41 42 43 44 45 41 Cd 0.000000 42 Se 2.546247 0.000000 43 Cd 11.153485 11.506743 0.000000 44 Se 10.950815 12.243537 4.522883 0.000000 45 Se 13.310916 13.730314 2.673442 5.016965 0.000000 46 Cd 12.444775 13.324290 3.321031 2.643936 2.548061 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.207231 0.056670 2.631690 2 6 0 -3.699909 -1.665383 6.041816 3 34 0 0.631909 0.032241 -3.298502 4 6 0 -2.958548 -0.591834 5.265328 5 48 0 -0.797299 2.185758 -2.516142 6 6 0 -2.812157 0.754608 6.000568 7 48 0 2.982006 0.102547 -1.966520 8 6 0 -4.122549 1.397536 6.424388 9 48 0 -0.700553 -2.184121 -2.518622 10 8 0 -4.227236 2.399701 7.143227 11 1 0 -2.207482 0.644335 6.905825 12 34 0 -1.626564 2.350044 2.139896 13 8 0 -4.409133 -2.555308 5.553565 14 34 0 2.521715 0.075965 2.742065 15 8 0 -3.480201 -1.548482 7.408860 16 34 0 -1.458223 -2.374409 1.924191 17 8 0 -5.227718 0.739384 5.905478 18 34 0 0.216650 4.542772 -1.691508 19 1 0 -3.935529 -2.266453 7.904137 20 34 0 -3.484552 2.247357 -2.284332 21 1 0 -6.068902 1.172831 6.175166 22 48 0 -3.554456 1.739483 0.354789 23 16 0 -1.202858 -1.283520 4.887788 24 48 0 0.112737 4.042718 0.952065 25 34 0 4.343003 -2.072904 -1.137092 26 1 0 -3.469121 -0.476148 4.308269 27 34 0 4.233177 2.334898 -1.123234 28 34 0 -3.394354 -2.381606 -2.339593 29 1 0 -2.296258 1.473695 5.350325 30 34 0 0.460247 -4.507322 -1.765218 31 48 0 3.291466 2.281063 1.398641 32 48 0 3.381616 -2.081118 1.376424 33 48 0 0.357572 -4.096568 0.884659 34 48 0 -3.577961 -1.936150 0.298367 35 48 0 2.963660 4.654759 -1.895889 36 48 0 -4.703917 -0.075022 -3.115434 37 34 0 2.285539 4.577926 2.567888 38 34 0 -5.344827 -0.118652 1.361538 39 48 0 3.459579 6.297316 0.942608 40 34 0 4.172647 6.987778 -1.404047 41 48 0 -6.990954 -0.129148 -0.709498 42 34 0 -7.375710 -0.137753 -3.226493 43 48 0 3.217273 -4.447268 -1.952944 44 34 0 2.532937 -4.465066 2.517831 45 34 0 4.548701 -6.718071 -1.485993 46 48 0 3.821008 -6.084932 0.872442 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0093518 0.0091700 0.0067084 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5277.1402897256 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20032 LenP2D= 49537. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7567 S= 0.5033 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) = -1384.39312562 A.U. after 20 cycles Convg = 0.6776D-08 -V/T = 2.1932 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20032 LenP2D= 49537. 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 0.000267845 0.000778893 -0.001907238 2 6 0.000360484 -0.002904709 -0.001190469 3 34 0.000006548 -0.000257694 0.000628991 4 6 -0.000411129 -0.000053006 0.000647925 5 48 0.000159296 0.000198864 -0.000284142 6 6 0.000194697 0.000197960 0.000307228 7 48 0.000024167 0.000156822 -0.000203731 8 6 0.000502629 0.000888580 -0.001762963 9 48 -0.000140985 -0.000345926 -0.000598237 10 8 -0.000755719 -0.000746769 0.001390619 11 1 -0.000305219 -0.000008009 -0.000021239 12 34 -0.000178759 -0.000216190 -0.000139864 13 8 -0.000004930 0.003657102 -0.000080239 14 34 -0.000047340 -0.000158906 0.000082977 15 8 -0.000584328 -0.000659872 0.000513766 16 34 0.000213491 -0.000328853 0.001524022 17 8 0.000471269 -0.000328734 0.000751034 18 34 0.000240134 0.000370462 0.000191351 19 1 0.000123794 -0.000080949 0.000314755 20 34 0.000239882 -0.000589570 -0.000020471 21 1 -0.000013653 0.000141462 -0.000254593 22 48 -0.000026478 0.000414925 0.000122067 23 16 0.000108307 0.000619605 0.000640312 24 48 -0.000060619 -0.000358922 0.000116694 25 34 -0.000635130 -0.000004398 0.000124229 26 1 0.000478705 -0.000052877 -0.000075114 27 34 0.000207245 0.000493001 0.000250420 28 34 -0.000168321 -0.000270458 0.000434424 29 1 -0.000071172 -0.000323166 -0.000125970 30 34 -0.000161087 -0.000298664 0.000317589 31 48 -0.000040727 -0.000037436 0.000200411 32 48 0.000137336 0.000082429 -0.000228897 33 48 -0.000593433 0.000264323 -0.000065648 34 48 0.000515152 -0.000403139 -0.000487562 35 48 -0.000224518 -0.000488800 0.000146562 36 48 -0.000413697 0.000405149 0.000348815 37 34 -0.000128978 0.000009756 -0.000453467 38 34 -0.000128932 0.000188333 -0.000323171 39 48 0.000091120 0.000187475 -0.000039472 40 34 0.000106316 0.000182305 -0.000030627 41 48 0.000166395 -0.000104637 -0.000346895 42 34 0.000095988 -0.000146707 -0.000055610 43 48 0.000628158 -0.000221253 0.000172302 44 34 0.000186398 0.000005868 -0.000418512 45 34 -0.000183855 0.000073585 -0.000139859 46 48 -0.000246344 0.000072744 0.000027498 ------------------------------------------------------------------- Cartesian Forces: Max 0.003657102 RMS 0.000593064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003480686 RMS 0.000307380 Search for a local minimum. Step number 22 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 DE= -1.44D-03 DEPred=-1.75D-03 R= 8.24D-01 SS= 1.41D+00 RLast= 4.46D-01 DXNew= 8.3268D-01 1.3381D+00 Trust test= 8.24D-01 RLast= 4.46D-01 DXMaxT set to 8.33D-01 ITU= 1 -1 1 0 -1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00254 0.00317 0.00470 0.00510 0.00689 Eigenvalues --- 0.00714 0.00783 0.00837 0.01063 0.01105 Eigenvalues --- 0.01123 0.01149 0.01385 0.01436 0.01590 Eigenvalues --- 0.01612 0.01628 0.01784 0.02103 0.02168 Eigenvalues --- 0.02307 0.02503 0.03217 0.03376 0.03908 Eigenvalues --- 0.04128 0.04169 0.04405 0.04440 0.04490 Eigenvalues --- 0.04652 0.04769 0.04849 0.04990 0.05366 Eigenvalues --- 0.05448 0.05458 0.05529 0.05762 0.05920 Eigenvalues --- 0.06594 0.06967 0.06980 0.07217 0.07316 Eigenvalues --- 0.07405 0.07521 0.07794 0.07882 0.08079 Eigenvalues --- 0.08153 0.08429 0.08495 0.08530 0.08565 Eigenvalues --- 0.08655 0.08726 0.08788 0.08899 0.08918 Eigenvalues --- 0.08937 0.09013 0.09069 0.09215 0.09258 Eigenvalues --- 0.09315 0.09333 0.09417 0.09544 0.09668 Eigenvalues --- 0.09673 0.09733 0.09767 0.09874 0.10021 Eigenvalues --- 0.10048 0.10147 0.10177 0.10234 0.10315 Eigenvalues --- 0.10627 0.10730 0.10755 0.10986 0.11096 Eigenvalues --- 0.11309 0.11674 0.11739 0.12013 0.12233 Eigenvalues --- 0.12283 0.12424 0.12726 0.13052 0.13312 Eigenvalues --- 0.13402 0.13582 0.13758 0.14085 0.14829 Eigenvalues --- 0.14979 0.15203 0.15219 0.15300 0.15826 Eigenvalues --- 0.16055 0.16175 0.16629 0.16807 0.18027 Eigenvalues --- 0.18120 0.18760 0.20454 0.22285 0.24862 Eigenvalues --- 0.25003 0.25883 0.26892 0.27258 0.27746 Eigenvalues --- 0.28775 0.29812 0.36300 0.37208 0.37266 Eigenvalues --- 0.37415 0.41004 0.41665 0.54672 0.55349 Eigenvalues --- 0.56538 0.72923 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-9.12011538D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84615 0.03579 0.44284 -0.32478 Iteration 1 RMS(Cart)= 0.04703218 RMS(Int)= 0.00088143 Iteration 2 RMS(Cart)= 0.00136907 RMS(Int)= 0.00018590 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00018589 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018589 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.18072 -0.00025 -0.00097 -0.00219 -0.00286 5.17786 R2 5.16130 -0.00018 -0.00128 -0.00182 -0.00282 5.15849 R3 5.33682 0.00062 -0.00267 0.03140 0.02893 5.36575 R4 5.30383 -0.00109 0.00015 -0.02929 -0.02914 5.27468 R5 2.86906 0.00035 -0.00109 0.00000 -0.00109 2.86797 R6 2.34002 -0.00348 -0.00055 -0.00376 -0.00431 2.33572 R7 2.62580 -0.00103 -0.00032 0.00043 0.00011 2.62591 R8 5.10309 0.00053 -0.00140 -0.00039 -0.00188 5.10120 R9 5.10648 0.00062 -0.00148 -0.00013 -0.00170 5.10478 R10 5.10434 0.00051 -0.00174 0.00164 -0.00018 5.10415 R11 2.91221 -0.00020 0.00022 -0.00251 -0.00230 2.90992 R12 3.63664 -0.00006 0.00070 0.00099 0.00169 3.63832 R13 2.06147 0.00019 -0.00016 -0.00024 -0.00041 2.06107 R14 5.09302 0.00027 0.00018 0.00003 0.00015 5.09318 R15 5.09836 0.00037 0.00031 -0.00056 -0.00030 5.09806 R16 2.87220 0.00011 -0.00084 0.00045 -0.00039 2.87181 R17 2.06775 0.00014 0.00000 0.00007 0.00007 2.06781 R18 2.07531 -0.00028 0.00022 -0.00109 -0.00087 2.07443 R19 5.09626 0.00042 0.00007 0.00114 0.00116 5.09741 R20 5.09173 0.00042 -0.00023 0.00160 0.00132 5.09306 R21 2.33901 -0.00162 -0.00019 0.00097 0.00078 2.33979 R22 2.62109 0.00021 0.00002 0.00010 0.00012 2.62122 R23 5.11541 -0.00003 0.00034 0.00159 0.00178 5.11718 R24 5.11007 0.00006 0.00037 0.00253 0.00274 5.11281 R25 5.09741 -0.00020 -0.00067 0.00129 0.00063 5.09805 R26 5.10620 -0.00006 -0.00037 -0.00041 -0.00082 5.10538 R27 5.09167 0.00000 0.00013 -0.00023 -0.00014 5.09153 R28 5.09084 -0.00006 -0.00028 0.00071 0.00042 5.09126 R29 1.85935 -0.00023 0.00002 -0.00088 -0.00086 1.85848 R30 5.12097 0.00015 -0.00010 -0.00213 -0.00202 5.11895 R31 5.11577 0.00016 -0.00025 -0.00017 -0.00022 5.11555 R32 1.85943 0.00007 0.00022 -0.00060 -0.00038 1.85906 R33 5.08801 0.00010 -0.00018 0.00091 0.00068 5.08869 R34 5.20974 -0.00007 0.00159 0.00059 0.00220 5.21195 R35 5.08044 0.00003 -0.00025 0.00027 0.00008 5.08052 R36 5.19967 -0.00003 0.00160 0.00123 0.00278 5.20246 R37 5.23411 0.00009 0.00075 0.00339 0.00412 5.23824 R38 5.21592 0.00021 0.00086 0.00334 0.00403 5.21995 R39 5.08547 0.00017 -0.00029 0.00123 0.00097 5.08644 R40 5.19949 -0.00002 0.00138 0.00065 0.00199 5.20149 R41 5.08809 0.00007 -0.00016 0.00054 0.00034 5.08844 R42 5.20633 -0.00005 0.00163 0.00108 0.00272 5.20905 R43 5.06749 0.00014 -0.00039 0.00008 -0.00026 5.06723 R44 5.22235 -0.00012 0.00176 0.00142 0.00312 5.22548 R45 5.07106 0.00006 -0.00020 -0.00140 -0.00155 5.06950 R46 5.22332 -0.00010 0.00154 0.00152 0.00301 5.22634 R47 5.22830 0.00005 0.00079 0.00153 0.00214 5.23044 R48 5.24591 0.00003 0.00109 0.00358 0.00464 5.25056 R49 5.18738 -0.00004 0.00112 -0.00086 0.00033 5.18771 R50 5.19432 -0.00009 0.00045 -0.00160 -0.00108 5.19325 R51 6.26780 0.00024 0.00008 0.00133 0.00143 6.26923 R52 5.05181 0.00019 -0.00042 0.00050 0.00008 5.05189 R53 6.27378 0.00041 0.00014 0.00518 0.00529 6.27906 R54 5.05471 0.00017 -0.00036 0.00049 0.00014 5.05484 R55 4.99124 0.00020 -0.00084 0.00002 -0.00081 4.99043 R56 4.99940 0.00014 -0.00088 -0.00014 -0.00104 4.99836 R57 4.81491 0.00004 0.00044 -0.00040 0.00005 4.81495 R58 4.81171 0.00009 0.00022 0.00019 0.00041 4.81212 R59 5.05207 0.00020 -0.00029 0.00079 0.00051 5.05258 R60 6.27584 0.00031 0.00012 0.00421 0.00430 6.28014 R61 4.99631 0.00021 -0.00080 0.00087 0.00007 4.99638 R62 4.81514 -0.00005 0.00020 -0.00108 -0.00088 4.81426 A1 2.11603 0.00027 0.00028 0.00350 0.00265 2.11869 A2 2.03291 -0.00027 0.00078 -0.01295 -0.01254 2.02037 A3 1.93906 -0.00011 0.00108 0.01839 0.01834 1.95740 A4 2.04744 -0.00010 0.00052 -0.01262 -0.01244 2.03500 A5 1.90215 0.00010 0.00204 0.02205 0.02305 1.92521 A6 1.19522 0.00007 -0.00515 -0.00453 -0.00907 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0.00006 1.51439 D130 -1.55801 -0.00029 0.00059 -0.01387 -0.01316 -1.57118 D131 3.07216 -0.00006 0.00061 -0.01137 -0.01075 3.06141 D132 1.31797 -0.00020 -0.00044 -0.00185 -0.00220 1.31577 D133 -0.33504 0.00004 -0.00042 0.00064 0.00022 -0.33483 D134 1.51116 0.00019 -0.00059 0.00432 0.00369 1.51485 D135 -3.09492 0.00005 -0.00054 0.00435 0.00378 -3.09114 D136 -1.31931 0.00012 0.00031 -0.00123 -0.00104 -1.32035 D137 0.35779 -0.00002 0.00036 -0.00120 -0.00094 0.35685 D138 -0.47976 0.00002 0.00090 -0.00754 -0.00659 -0.48635 D139 2.35667 0.00002 -0.00049 0.00244 0.00198 2.35864 D140 -2.48224 0.00010 0.00077 -0.00843 -0.00764 -2.48988 D141 0.35418 0.00009 -0.00062 0.00156 0.00092 0.35510 D142 -0.72528 0.00006 -0.00101 -0.00055 -0.00158 -0.72687 D143 3.02048 0.00012 -0.00110 -0.00078 -0.00187 3.01861 D144 -2.46525 0.00003 -0.00099 -0.00303 -0.00401 -2.46926 D145 1.02288 -0.00004 0.00056 0.00059 0.00112 1.02400 D146 -1.51454 0.00001 0.00047 0.00036 0.00084 -1.51370 D147 -0.71709 -0.00007 0.00058 -0.00189 -0.00130 -0.71839 D148 0.46506 0.00000 -0.00042 0.00185 0.00137 0.46643 D149 -2.33606 0.00006 0.00039 0.00021 0.00052 -2.33554 D150 2.46381 -0.00006 -0.00029 0.00191 0.00156 2.46537 D151 -0.33731 -0.00001 0.00052 0.00028 0.00072 -0.33660 D152 0.71701 -0.00007 0.00113 -0.00062 0.00048 0.71749 D153 2.45279 -0.00013 0.00118 0.00006 0.00122 2.45400 D154 -3.02465 -0.00016 0.00127 0.00014 0.00138 -3.02327 D155 -1.03130 0.00006 -0.00052 -0.00088 -0.00137 -1.03267 D156 0.70448 0.00000 -0.00046 -0.00019 -0.00063 0.70384 D157 1.51022 -0.00003 -0.00038 -0.00011 -0.00047 1.50975 D158 -0.39034 0.00008 -0.00015 0.01327 0.01300 -0.37733 D159 2.28931 0.00001 -0.00031 -0.00506 -0.00539 2.28392 D160 -2.38370 0.00011 -0.00031 0.01317 0.01278 -2.37092 D161 0.29595 0.00004 -0.00047 -0.00516 -0.00561 0.29033 D162 -0.69742 0.00014 -0.00132 0.00705 0.00573 -0.69169 D163 -2.42877 0.00021 -0.00143 0.00740 0.00598 -2.42279 D164 3.04579 0.00020 -0.00138 0.00587 0.00451 3.05030 D165 1.05171 -0.00005 0.00054 0.00376 0.00426 1.05596 D166 -0.67964 0.00002 0.00043 0.00411 0.00451 -0.67513 D167 -1.48827 0.00001 0.00048 0.00258 0.00304 -1.48523 D168 0.39917 -0.00012 0.00000 -0.01348 -0.01337 0.38581 D169 -2.29261 -0.00009 0.00023 0.00084 0.00106 -2.29155 D170 2.39131 -0.00011 0.00011 -0.01279 -0.01260 2.37871 D171 -0.30047 -0.00007 0.00034 0.00152 0.00183 -0.29864 D172 0.70226 -0.00008 0.00144 -0.00561 -0.00417 0.69810 D173 -3.03891 -0.00020 0.00156 -0.00556 -0.00402 -3.04294 D174 2.43325 -0.00018 0.00161 -0.00655 -0.00495 2.42830 D175 -1.05191 0.00010 -0.00045 -0.00117 -0.00158 -1.05349 D176 1.49009 -0.00002 -0.00033 -0.00112 -0.00144 1.48866 D177 0.67907 0.00000 -0.00028 -0.00211 -0.00237 0.67670 D178 -1.51977 -0.00010 0.00030 -0.00078 -0.00044 -1.52022 D179 3.08954 -0.00002 0.00044 -0.00222 -0.00175 3.08778 D180 1.32621 -0.00010 -0.00046 0.00134 0.00099 1.32720 D181 -0.34766 -0.00003 -0.00032 -0.00010 -0.00032 -0.34799 D182 1.55559 0.00029 -0.00081 0.01123 0.01035 1.56594 D183 -3.07168 0.00002 -0.00086 0.00866 0.00782 -3.06387 D184 -1.31923 0.00026 0.00035 0.00284 0.00310 -1.31613 D185 0.33668 -0.00001 0.00029 0.00026 0.00057 0.33724 D186 -1.41996 0.00010 -0.00014 0.01689 0.01665 -1.40331 D187 -3.10208 0.00013 -0.00011 0.01552 0.01531 -3.08677 D188 1.30126 0.00003 -0.00028 0.00111 0.00083 1.30208 D189 -0.38086 0.00005 -0.00025 -0.00027 -0.00051 -0.38137 D190 1.42163 -0.00011 0.00041 -0.01796 -0.01746 1.40417 D191 3.10354 -0.00013 0.00028 -0.01618 -0.01581 3.08773 D192 -1.29308 0.00001 0.00044 0.00202 0.00247 -1.29061 D193 0.38882 -0.00001 0.00032 0.00379 0.00412 0.39294 D194 1.00317 0.00006 -0.00003 -0.00078 -0.00084 1.00233 D195 -1.00148 -0.00008 0.00020 0.00018 0.00042 -1.00107 D196 -1.00358 -0.00006 0.00016 -0.00139 -0.00122 -1.00480 D197 1.00651 0.00013 -0.00014 -0.00078 -0.00098 1.00553 D198 -0.73365 -0.00001 -0.00016 0.00084 0.00074 -0.73290 D199 -0.73382 -0.00001 -0.00030 0.00023 0.00001 -0.73381 D200 0.72701 0.00002 0.00013 -0.00035 -0.00029 0.72672 D201 0.72684 0.00001 -0.00001 -0.00096 -0.00103 0.72581 D202 0.72435 0.00002 0.00010 0.00113 0.00123 0.72557 D203 0.74124 -0.00001 0.00000 0.00670 0.00669 0.74793 D204 -0.74394 0.00008 -0.00018 0.00127 0.00110 -0.74284 D205 -0.72705 0.00005 -0.00028 0.00684 0.00656 -0.72049 D206 1.00580 0.00008 -0.00030 0.00107 0.00077 1.00657 D207 -1.00134 -0.00013 0.00000 0.00050 0.00056 -1.00078 D208 -0.72691 -0.00007 0.00003 -0.00162 -0.00159 -0.72850 D209 -0.75506 0.00001 0.00037 -0.00642 -0.00604 -0.76110 D210 0.73664 -0.00009 0.00020 -0.00250 -0.00230 0.73434 D211 0.70849 -0.00002 0.00054 -0.00729 -0.00675 0.70174 Item Value Threshold Converged? Maximum Force 0.003481 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.331255 0.001800 NO RMS Displacement 0.047053 0.001200 NO Predicted change in Energy=-2.355186D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.838328 1.000237 -4.093400 2 6 0 -5.045166 -1.569996 -8.543592 3 34 0 -4.599038 -0.496881 1.738445 4 6 0 -4.385562 -0.650283 -7.532475 5 48 0 -2.125367 -0.281062 0.679503 6 6 0 -3.427856 0.389704 -8.142718 7 48 0 -5.837859 1.876377 1.377652 8 6 0 -2.282425 -0.195906 -8.951750 9 48 0 -5.953741 -2.374301 0.347226 10 8 0 -1.493489 0.458095 -9.646666 11 1 0 -3.965383 1.075829 -8.804273 12 34 0 -2.108718 0.818662 -3.938850 13 8 0 -5.395833 -2.738088 -8.342814 14 34 0 -6.172297 3.193499 -3.165135 15 8 0 -5.240423 -0.927613 -9.760195 16 34 0 -6.244772 -1.465505 -4.026970 17 8 0 -2.193153 -1.574320 -8.825187 18 34 0 -0.679084 1.984419 0.479676 19 1 0 -5.699039 -1.516390 -10.400680 20 34 0 -0.787712 -2.292719 -0.521298 21 1 0 -1.442236 -1.938685 -9.345922 22 48 0 -1.500378 -1.648311 -3.032245 23 16 0 -5.800428 0.275107 -6.611251 24 48 0 -1.363989 2.601415 -2.050442 25 34 0 -8.478469 2.175279 0.915054 26 1 0 -3.882725 -1.281507 -6.798805 27 34 0 -4.616659 4.275027 1.240272 28 34 0 -4.826400 -4.542652 -0.818989 29 1 0 -2.980099 0.992143 -7.341708 30 34 0 -8.619224 -2.334384 -0.115145 31 48 0 -4.490411 4.408288 -1.446148 32 48 0 -8.298158 2.307312 -1.767282 33 48 0 -8.521469 -1.264000 -2.573075 34 48 0 -4.650962 -3.527412 -3.294622 35 48 0 -1.899663 4.143355 1.686317 36 48 0 -2.099038 -4.710071 -0.394941 37 34 0 -2.145304 5.168963 -2.704214 38 34 0 -2.341192 -3.628536 -4.780237 39 48 0 -1.046080 6.366812 -0.623156 40 34 0 -0.529958 6.431700 1.871142 41 48 0 -1.298674 -5.677045 -3.471459 42 34 0 -0.831051 -6.891629 -1.282719 43 48 0 -9.892623 -0.181427 1.064723 44 34 0 -10.081769 0.862912 -3.333282 45 34 0 -12.560708 -0.079820 0.924242 46 48 0 -11.926087 0.501409 -1.473607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 5.143257 0.000000 3 Se 6.025698 10.347506 0.000000 4 C 3.841413 1.517665 9.274646 0.000000 5 Cd 5.637596 9.759716 2.699441 8.525338 0.000000 6 C 4.331184 2.572318 9.989748 1.539861 8.943041 7 Cd 5.630194 10.532660 2.701334 9.374622 4.350236 8 C 5.618448 3.112467 10.942465 2.577593 9.632910 9 Cd 5.687777 8.973241 2.701002 8.217123 4.375900 10 O 6.505431 4.236076 11.839644 3.749986 10.371856 11 H 4.791668 2.869543 10.678195 2.184831 9.755451 12 Se 2.740005 5.960878 6.337509 4.500662 4.747510 13 O 5.687127 1.236008 10.358073 2.456873 9.906318 14 Se 2.729753 7.272491 6.335546 6.086111 6.575064 15 O 5.999238 1.389569 11.524566 2.402173 10.913702 16 Se 2.839434 4.674382 6.073441 4.050903 6.365791 17 O 6.001259 2.865885 10.887584 2.707694 9.592510 18 Se 6.259468 10.635596 4.807014 9.212719 2.695194 19 H 6.845146 1.969568 12.231425 3.271385 11.707588 20 Se 6.325421 9.110732 4.780970 8.049765 2.697778 21 H 6.910839 3.709551 11.614964 3.689409 10.184475 22 Cd 4.391215 6.553366 5.804047 5.438053 4.004629 23 S 2.791241 2.776467 8.470934 1.925317 8.183550 24 Cd 4.336874 8.550599 5.866911 7.053803 4.042397 25 Se 6.302060 10.736883 4.782091 9.802879 6.815497 26 H 3.665890 2.116313 8.603102 1.090670 7.746889 27 Se 6.262702 11.404908 4.797874 10.063458 5.222925 28 Se 6.437820 8.279736 4.791704 7.772758 5.263289 29 H 3.742270 3.503368 9.342769 2.170089 8.166483 30 Se 6.421945 9.186778 4.793131 8.704991 6.856951 31 Cd 4.329411 9.296308 5.849284 7.914765 5.665848 32 Cd 4.369176 8.457769 5.816967 7.569229 7.126696 33 Cd 4.582978 6.915591 5.879042 6.486758 7.242620 34 Cd 4.601386 5.615920 5.875251 5.129103 5.719361 35 Cd 7.205558 12.132090 5.368532 10.683856 4.543136 36 Cd 7.334161 9.216304 5.343435 8.523759 4.557548 37 Se 5.153687 9.376626 7.606565 7.886348 6.415039 38 Se 5.304052 5.070691 7.576169 4.541393 6.407879 39 Cd 7.431275 11.904575 8.081519 10.398579 6.859738 40 Se 9.145414 13.888158 8.036184 12.387420 7.001893 41 Cd 7.583011 7.525330 8.054167 7.161638 6.857882 42 Se 9.286536 9.939760 8.013611 9.520945 7.016065 43 Cd 7.317682 10.851068 5.345602 10.220536 7.777441 44 Se 5.300030 7.644197 7.591560 7.236695 8.984178 45 Se 9.272454 12.179650 8.014054 11.776013 10.440150 46 Cd 7.572878 10.080798 8.062227 9.741448 10.064902 6 7 8 9 10 6 C 0.000000 7 Cd 9.932560 0.000000 8 C 1.519698 11.118993 0.000000 9 Cd 9.278953 4.375325 10.232053 0.000000 10 O 2.451186 11.934013 1.238163 11.304610 0.000000 11 H 1.094239 10.383576 2.114571 9.980326 2.683558 12 Se 4.426809 6.579548 5.117489 6.584046 5.752189 13 O 3.700818 10.769222 4.065316 8.715527 5.209981 14 Se 6.337946 4.741684 7.752683 6.586717 8.448902 15 O 2.763504 11.500909 3.152574 10.235315 3.996572 16 Se 5.321297 6.367393 6.447134 4.477075 7.606308 17 O 2.418191 11.370537 1.387088 9.945610 2.301101 18 Se 9.189371 5.237461 9.812050 6.843828 10.273058 19 H 3.726910 12.258028 3.939076 10.785099 4.706780 20 Se 8.500105 6.818457 8.814948 5.239165 9.557062 21 H 3.288128 12.201280 1.974479 10.700494 2.416118 22 Cd 5.829718 7.119295 6.145048 5.637405 6.941726 23 S 2.826238 8.147885 4.251604 7.447366 5.272282 24 Cd 6.801988 5.682695 7.503105 7.181392 7.893872 25 Se 10.523317 2.697436 11.889798 5.234057 12.778443 26 H 2.192248 8.980491 2.893900 7.519911 4.104263 27 Se 10.224944 2.695130 11.371684 6.840971 11.951928 28 Se 8.939858 6.859462 9.565971 2.707897 10.679122 29 H 1.097742 9.218237 2.119067 8.904785 2.794289 30 Se 9.940466 5.262598 11.082133 2.705583 12.223908 31 Cd 7.881756 4.024927 9.077877 7.166662 9.583009 32 Cd 8.248833 4.016140 9.699058 5.646675 10.573922 33 Cd 7.726614 5.715940 8.986322 4.044026 10.118983 34 Cd 6.351678 7.241533 6.979397 4.036082 8.136483 35 Cd 10.631801 4.554542 11.495397 7.791569 11.924036 36 Cd 9.370246 7.778314 9.676275 4.567863 10.614662 37 Se 7.352794 6.413869 8.236038 8.984226 8.415152 38 Se 5.351015 8.969411 5.402585 6.396444 6.411028 39 Cd 9.896589 6.865011 10.675359 10.071436 10.795223 40 Se 12.049104 7.012012 12.811374 10.453965 13.010468 41 Cd 7.947296 10.058443 7.813081 6.867323 8.706956 42 Se 10.335415 10.441438 10.283639 7.021747 11.154053 43 Cd 11.264829 4.557806 12.579549 4.564897 13.626750 44 Se 8.223695 6.421120 9.670473 6.408299 10.666830 45 Se 12.877857 7.016337 14.254535 7.017806 15.313941 46 Cd 10.803215 6.861977 12.223301 6.874158 13.252920 11 12 13 14 15 11 H 0.000000 12 Se 5.213990 0.000000 13 O 4.099402 6.546029 0.000000 14 Se 6.415207 4.769818 7.911700 0.000000 15 O 2.559940 6.837039 2.304547 7.832418 0.000000 16 Se 5.871680 4.725689 4.578939 4.738601 5.845333 17 O 3.188186 5.441487 3.441540 8.402493 3.252433 18 Se 9.890248 4.788132 11.062826 6.702381 11.581912 19 H 3.503381 7.752298 2.412321 8.646396 0.983468 20 Se 9.489594 4.806808 9.088963 8.129097 10.346369 21 H 3.968243 6.106029 4.156464 9.322818 3.952229 22 Cd 6.842040 2.697771 6.675652 6.729608 7.731277 23 S 2.969494 4.589761 3.498764 4.531117 3.417015 24 Cd 7.396547 2.701651 9.184771 4.971211 9.323147 25 Se 10.772282 8.122471 10.924832 4.796159 11.579025 26 H 3.096090 3.967008 2.606739 6.202530 3.276952 27 Se 10.561814 6.712640 11.900691 4.795552 12.184696 28 Se 9.801706 6.772224 7.758134 8.195357 9.653241 29 H 1.765471 3.516936 4.555503 5.699111 3.826697 30 Se 10.430184 8.182243 8.845777 6.771069 10.316117 31 Cd 8.094624 4.977091 9.972687 2.694321 9.907458 32 Cd 8.355162 6.726140 8.781639 2.694180 9.148833 33 Cd 8.066012 6.879404 6.725506 5.073307 7.907788 34 Cd 7.212219 5.076060 5.163536 6.892160 6.993571 35 Cd 11.123372 6.537567 12.655470 6.534081 12.957547 36 Cd 10.376742 6.567060 8.827586 9.312993 10.577489 37 Se 7.568167 4.522254 10.241152 4.509055 9.825216 38 Se 6.400150 4.532057 4.776577 7.989123 6.364000 39 Cd 10.170914 6.550190 12.704828 6.542909 12.421216 40 Se 12.427872 8.231323 14.563195 8.227151 14.547713 41 Cd 9.008416 6.562685 7.011011 10.125838 8.811508 42 Se 11.396413 8.254457 9.377318 11.566426 11.264086 43 Cd 11.580585 9.307261 10.735893 6.566784 11.805872 44 Se 8.208974 7.996138 7.747298 4.554545 8.243169 45 Se 13.033002 11.562916 12.011667 8.261320 12.979311 46 Cd 10.837040 10.127133 10.016216 6.573790 10.742800 16 17 18 19 20 16 Se 0.000000 17 O 6.280951 0.000000 18 Se 7.949133 10.076582 0.000000 19 H 6.397234 3.844056 12.483499 0.000000 20 Se 6.538618 8.452570 4.394048 11.060108 0.000000 21 H 7.181887 0.983770 10.607334 4.405816 8.855943 22 Cd 4.850997 5.834689 5.119066 8.481745 2.688495 23 S 3.147329 4.618910 8.912416 4.192793 8.295093 24 Cd 6.653462 8.001341 2.692819 10.270125 5.159741 25 Se 6.532099 12.183472 7.813858 12.222909 9.009654 26 H 3.646394 2.654547 8.596852 4.040752 7.071686 27 Se 7.959165 11.891245 4.618429 13.046986 7.803797 28 Se 4.666021 8.935558 7.841519 10.086057 4.632690 29 H 5.261713 3.067039 8.212997 4.800280 7.881298 30 Se 4.657826 10.850664 9.058239 10.723284 7.842147 31 Cd 6.651306 9.773393 4.910209 10.804917 7.711603 32 Cd 4.853529 10.107037 7.950054 9.793452 8.894918 33 Cd 2.708831 8.901281 9.020782 8.324736 8.067158 34 Cd 2.707032 6.359445 7.771835 7.459137 4.913297 35 Cd 9.109387 11.969530 2.758043 13.876724 6.894422 36 Cd 6.395776 8.995046 6.899088 11.102901 2.753023 37 Se 7.910215 9.107166 4.735851 10.796229 7.892077 38 Se 4.525931 4.539090 7.869850 6.879366 4.726126 39 Cd 9.997876 11.473912 4.533905 13.393837 8.663983 40 Se 11.393537 13.463805 4.662266 15.507713 9.050176 41 Cd 6.519935 6.804032 8.642534 9.202628 4.518650 42 Se 8.141383 9.328340 9.050600 11.650224 4.661718 43 Cd 6.393826 12.610802 9.482746 12.281032 9.480107 44 Se 4.541506 9.916219 10.208179 8.649713 10.210032 45 Se 8.144057 14.309825 12.067796 13.319163 12.066066 46 Cd 6.531903 12.372728 11.511286 11.069792 11.522909 21 22 23 24 25 21 H 0.000000 22 Cd 6.320618 0.000000 23 S 5.601173 5.916017 0.000000 24 Cd 8.593176 4.363796 6.774562 0.000000 25 Se 13.104233 8.882273 8.211445 7.719559 0.000000 26 H 3.588269 4.471811 2.477056 6.630842 9.621531 27 Se 12.678907 7.940500 8.890843 4.920329 4.407753 28 Se 9.536341 4.933369 7.596698 8.033833 7.840607 29 H 3.869322 5.266217 3.000328 5.761863 9.990296 30 Se 11.699272 7.723868 7.546816 8.985874 4.627979 31 Cd 10.582148 6.938184 6.743710 3.661212 5.144533 32 Cd 11.066524 7.965984 5.816576 6.946177 2.691630 33 Cd 9.820499 7.046577 5.106837 8.151326 4.898728 34 Cd 7.031230 3.677776 5.174982 7.065034 8.055549 35 Cd 12.605981 7.481153 9.951329 4.077731 6.910055 36 Cd 9.393191 4.085112 8.786057 7.532517 9.477409 37 Se 9.753218 6.855565 7.250841 2.762277 7.884810 38 Se 4.950677 2.771955 5.527870 6.871608 10.187579 39 Cd 12.050928 8.381664 9.775989 4.039359 8.670377 40 Se 14.025624 9.501131 11.731687 5.544863 9.066975 41 Cd 6.964572 4.057622 8.096431 8.399790 11.508690 42 Se 9.482640 5.567874 10.220082 9.538937 12.063251 43 Cd 13.523259 9.453395 8.710629 9.496635 2.752507 44 Se 10.892306 8.946348 5.424065 8.981524 4.726652 45 Se 15.249658 11.850943 10.129709 11.891353 4.663714 46 Cd 13.335612 10.758535 7.998143 10.784280 4.515929 26 27 28 29 30 26 H 0.000000 27 Se 9.800025 0.000000 28 Se 6.876320 9.057374 0.000000 29 H 2.505786 9.333061 8.751494 0.000000 30 Se 8.259193 7.844871 4.444924 9.751345 0.000000 31 Cd 7.835431 2.692685 8.979173 6.979162 8.017624 32 Cd 7.595518 5.144970 7.737853 7.815731 4.937407 33 Cd 6.274954 7.776245 5.242128 7.650937 2.682665 34 Cd 4.232443 9.024660 2.681464 6.292619 5.222977 35 Cd 10.264450 2.756513 9.502056 9.623030 9.505728 36 Cd 7.479710 9.473348 2.765203 9.030453 6.945142 37 Se 7.835360 4.739799 10.249772 6.296749 10.242809 38 Se 3.458249 10.192673 4.764803 5.321655 7.927899 39 Cd 10.231420 4.538387 11.547535 8.818527 11.546488 40 Se 12.079014 4.663728 12.088533 10.975818 12.092385 41 Cd 6.088457 11.500138 4.557115 7.892027 8.719442 42 Se 8.438803 12.057799 4.657848 10.172690 9.098755 43 Cd 9.958118 6.908444 6.945162 10.946613 2.765657 44 Se 7.418661 7.901098 7.947370 8.155851 4.766355 45 Se 11.678908 9.064904 9.098090 12.698941 4.658185 46 Cd 9.809801 8.662163 8.733649 10.710096 4.563166 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.360753 0.000000 33 Cd 7.049415 3.667894 0.000000 34 Cd 8.149722 7.048320 4.541419 0.000000 35 Cd 4.073635 7.499276 9.551451 9.550920 0.000000 36 Cd 9.485155 9.463407 7.607055 4.039697 9.096952 37 Se 2.767830 6.850146 9.058460 9.069390 4.515415 38 Se 8.962467 8.932952 6.975558 2.748147 10.119958 39 Cd 4.046794 8.389349 10.858771 10.864049 3.317533 40 Se 5.548315 9.518068 11.951532 11.952058 2.673345 41 Cd 10.770470 10.753928 8.511805 3.986230 11.108740 42 Se 11.878794 11.858036 9.616535 5.473338 11.477281 43 Cd 7.520230 4.093457 4.035542 7.594374 9.109201 44 Se 6.884349 2.778474 2.745215 6.983560 10.144188 45 Se 9.533706 5.577816 5.472564 9.604623 11.492339 46 Cd 8.399628 4.063177 3.989602 8.513222 11.125560 36 37 38 39 40 36 Cd 0.000000 37 Se 10.145453 0.000000 38 Se 4.523182 9.041252 0.000000 39 Cd 11.129157 2.640821 10.902550 0.000000 40 Se 11.477639 5.013755 12.195481 2.547964 0.000000 41 Cd 3.322738 10.906024 2.645021 12.378656 13.257301 42 Se 2.674909 12.214983 5.016068 13.276578 13.694838 43 Cd 9.131221 10.141623 10.152351 11.135066 11.491007 44 Se 10.169365 9.051259 9.065501 10.921601 12.220251 45 Se 11.516336 12.214584 12.230002 13.286841 13.712602 46 Cd 11.175596 10.907070 10.948080 12.389542 13.275069 41 42 43 44 45 41 Cd 0.000000 42 Se 2.546462 0.000000 43 Cd 11.163993 11.517351 0.000000 44 Se 10.951388 12.243917 4.524253 0.000000 45 Se 13.322332 13.742498 2.673712 5.016013 0.000000 46 Cd 12.454181 13.333915 3.323305 2.643971 2.547596 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 0.201139 -0.076706 2.673559 2 6 0 3.841842 1.608041 5.892255 3 34 0 -0.636816 -0.016273 -3.293283 4 6 0 3.019242 0.528629 5.212913 5 48 0 0.698914 -2.228624 -2.513342 6 6 0 2.834594 -0.753948 6.044823 7 48 0 -2.988790 0.012942 -1.964911 8 6 0 4.127394 -1.439934 6.454179 9 48 0 0.789356 2.146315 -2.528651 10 8 0 4.210977 -2.389406 7.244473 11 1 0 2.279990 -0.546928 6.965103 12 34 0 1.525390 -2.419345 2.157784 13 8 0 4.556616 2.441775 5.325066 14 34 0 -2.525441 0.027365 2.754058 15 8 0 3.683143 1.572059 7.272263 16 34 0 1.541157 2.298277 1.882234 17 8 0 5.239228 -0.893316 5.830443 18 34 0 -0.411184 -4.537108 -1.675097 19 1 0 4.190792 2.294751 7.704950 20 34 0 3.380797 -2.400077 -2.276458 21 1 0 6.067323 -1.352723 6.096914 22 48 0 3.466090 -1.886597 0.361168 23 16 0 1.287370 1.288545 4.852371 24 48 0 -0.283996 -4.034199 0.967284 25 34 0 -4.253853 2.244848 -1.131622 26 1 0 3.486897 0.321866 4.249529 27 34 0 -4.331843 -2.162168 -1.111195 28 34 0 3.490464 2.230622 -2.356560 29 1 0 2.251473 -1.484805 5.469623 30 34 0 -0.276911 4.519456 -1.786053 31 48 0 -3.387503 -2.143069 1.410394 32 48 0 -3.285586 2.216384 1.379657 33 48 0 -0.190442 4.115944 0.864681 34 48 0 3.663357 1.785031 0.281963 35 48 0 -3.161789 -4.537474 -1.877520 36 48 0 4.702357 -0.135824 -3.116558 37 34 0 -2.478188 -4.478289 2.585457 38 34 0 5.340220 -0.105849 1.361322 39 48 0 -3.724112 -6.151276 0.965975 40 34 0 -4.467584 -6.816242 -1.378634 41 48 0 6.988704 -0.178706 -0.705880 42 34 0 7.374606 -0.189797 -3.222908 43 48 0 -3.036628 4.570494 -1.959891 44 34 0 -2.339911 4.571602 2.510394 45 34 0 -4.273392 6.894508 -1.492872 46 48 0 -3.569568 6.236895 0.865607 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0093593 0.0091674 0.0066991 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5278.5424136509 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20038 LenP2D= 49569. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7568 S= 0.5034 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. EnCoef did 1 forward-backward iterations Restarting incremental Fock formation. SCF Done: E(UB3LYP) = -1384.39342266 A.U. after 20 cycles Convg = 0.5765D-08 -V/T = 2.1932 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20038 LenP2D= 49569. 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 0.000082292 0.000265015 -0.001287804 2 6 0.000438097 0.000165614 -0.000914265 3 34 0.000015764 -0.000274309 0.000835223 4 6 -0.000352061 -0.000276518 0.000891600 5 48 0.000121439 0.000204138 -0.000424899 6 6 0.000120711 0.000407626 0.000556387 7 48 -0.000005115 0.000215793 -0.000371436 8 6 0.000814133 0.001546722 -0.002066443 9 48 -0.000182333 -0.000289607 -0.000818526 10 8 -0.000917123 -0.001329775 0.001597878 11 1 0.000038433 -0.000008244 0.000039974 12 34 0.000022962 -0.000210853 -0.000222752 13 8 -0.000614251 0.000372524 0.000129180 14 34 -0.000220001 0.000004093 0.000001519 15 8 -0.000467107 -0.000881112 0.000224330 16 34 0.000367535 -0.000108280 0.001607529 17 8 0.000220190 0.000057636 0.000514327 18 34 0.000212067 0.000467158 0.000243620 19 1 -0.000144190 -0.000174288 -0.000144549 20 34 0.000190611 -0.000638979 -0.000044612 21 1 0.000204402 -0.000003828 -0.000242010 22 48 -0.000115723 0.000321960 -0.000059050 23 16 0.000280783 0.000923885 0.000259754 24 48 -0.000099608 -0.000230102 0.000088896 25 34 -0.000640175 -0.000087139 0.000097623 26 1 0.000447555 -0.000152101 -0.000165030 27 34 0.000300243 0.000452065 0.000255375 28 34 -0.000014392 -0.000340296 0.000490319 29 1 0.000068852 -0.000142220 0.000118282 30 34 -0.000221433 -0.000230139 0.000450834 31 48 0.000043568 -0.000039352 0.000186868 32 48 0.000098402 0.000005515 -0.000305839 33 48 -0.000606303 0.000340095 -0.000101292 34 48 0.000528462 -0.000360761 -0.000609604 35 48 -0.000282974 -0.000554661 0.000056926 36 48 -0.000547945 0.000461823 0.000310777 37 34 -0.000169731 -0.000138627 -0.000397058 38 34 -0.000122141 0.000248476 -0.000168343 39 48 0.000071074 0.000165701 -0.000025802 40 34 0.000105374 0.000159758 -0.000008733 41 48 0.000153762 -0.000083177 -0.000249410 42 34 0.000114117 -0.000122768 -0.000048995 43 48 0.000707397 -0.000258017 0.000098911 44 34 0.000315261 -0.000002211 -0.000310039 45 34 -0.000177495 0.000063498 -0.000055743 46 48 -0.000183388 0.000088268 -0.000013901 ------------------------------------------------------------------- Cartesian Forces: Max 0.002066443 RMS 0.000475193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002183106 RMS 0.000296865 Search for a local minimum. Step number 23 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 DE= -2.97D-04 DEPred=-2.36D-04 R= 1.26D+00 SS= 1.41D+00 RLast= 2.08D-01 DXNew= 1.4004D+00 6.2497D-01 Trust test= 1.26D+00 RLast= 2.08D-01 DXMaxT set to 8.33D-01 ITU= 1 1 -1 1 0 -1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00193 0.00262 0.00332 0.00547 0.00689 Eigenvalues --- 0.00733 0.00781 0.00836 0.01084 0.01105 Eigenvalues --- 0.01125 0.01187 0.01376 0.01427 0.01574 Eigenvalues --- 0.01606 0.01628 0.01786 0.02090 0.02172 Eigenvalues --- 0.02242 0.02438 0.03279 0.03402 0.03845 Eigenvalues --- 0.04074 0.04122 0.04412 0.04484 0.04508 Eigenvalues --- 0.04702 0.04757 0.04839 0.04986 0.05303 Eigenvalues --- 0.05400 0.05478 0.05534 0.05745 0.05940 Eigenvalues --- 0.06567 0.06809 0.06976 0.07187 0.07208 Eigenvalues --- 0.07396 0.07516 0.07698 0.07837 0.08081 Eigenvalues --- 0.08142 0.08434 0.08487 0.08541 0.08558 Eigenvalues --- 0.08653 0.08720 0.08759 0.08892 0.08905 Eigenvalues --- 0.08937 0.09009 0.09073 0.09199 0.09252 Eigenvalues --- 0.09301 0.09324 0.09411 0.09533 0.09659 Eigenvalues --- 0.09667 0.09739 0.09749 0.09899 0.09958 Eigenvalues --- 0.10088 0.10140 0.10180 0.10235 0.10275 Eigenvalues --- 0.10583 0.10740 0.10749 0.10899 0.11042 Eigenvalues --- 0.11110 0.11678 0.11714 0.11963 0.12240 Eigenvalues --- 0.12284 0.12355 0.12752 0.13071 0.13298 Eigenvalues --- 0.13402 0.13585 0.13822 0.14006 0.14804 Eigenvalues --- 0.15000 0.15220 0.15241 0.15392 0.15829 Eigenvalues --- 0.16032 0.16178 0.16586 0.16816 0.18019 Eigenvalues --- 0.18127 0.18732 0.20753 0.22396 0.24828 Eigenvalues --- 0.25260 0.25909 0.26860 0.27307 0.27589 Eigenvalues --- 0.28795 0.29598 0.37203 0.37242 0.37356 Eigenvalues --- 0.39815 0.40882 0.42135 0.55247 0.55871 Eigenvalues --- 0.59580 0.71018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.19537926D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.88498 -1.42451 -0.03374 -1.50904 1.08231 Iteration 1 RMS(Cart)= 0.17226576 RMS(Int)= 0.00930298 Iteration 2 RMS(Cart)= 0.02122867 RMS(Int)= 0.00151919 Iteration 3 RMS(Cart)= 0.00027005 RMS(Int)= 0.00151689 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00151689 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.17786 -0.00014 -0.00248 -0.00506 -0.00524 5.17262 R2 5.15849 -0.00009 -0.00196 -0.00353 -0.00324 5.15524 R3 5.36575 0.00044 0.06500 0.03157 0.09999 5.46574 R4 5.27468 -0.00091 -0.05757 -0.04363 -0.10120 5.17349 R5 2.86797 0.00113 0.00117 0.00589 0.00706 2.87503 R6 2.33572 -0.00016 -0.00601 0.00565 -0.00036 2.33536 R7 2.62591 -0.00047 0.00161 -0.00058 0.00103 2.62693 R8 5.10120 0.00053 -0.00087 -0.00118 -0.00306 5.09814 R9 5.10478 0.00062 -0.00020 0.00082 -0.00052 5.10426 R10 5.10415 0.00052 0.00374 0.00471 0.00720 5.11136 R11 2.90992 0.00050 -0.00436 0.00578 0.00142 2.91134 R12 3.63832 -0.00014 0.00034 -0.00077 -0.00042 3.63790 R13 2.06107 0.00018 -0.00031 -0.00025 -0.00056 2.06050 R14 5.09318 0.00026 -0.00154 0.00131 -0.00098 5.09220 R15 5.09806 0.00035 -0.00278 -0.00064 -0.00393 5.09413 R16 2.87181 0.00025 0.00196 -0.00019 0.00177 2.87359 R17 2.06781 -0.00005 0.00008 -0.00105 -0.00097 2.06684 R18 2.07443 0.00004 -0.00220 0.00096 -0.00124 2.07319 R19 5.09741 0.00036 0.00046 0.00098 0.00095 5.09836 R20 5.09306 0.00036 0.00195 0.00353 0.00473 5.09779 R21 2.33979 -0.00218 0.00293 -0.00599 -0.00306 2.33673 R22 2.62122 0.00000 -0.00040 -0.00033 -0.00073 2.62048 R23 5.11718 -0.00005 0.00119 0.00325 0.00255 5.11974 R24 5.11281 -0.00001 0.00277 0.00342 0.00435 5.11716 R25 5.09805 -0.00024 0.00380 -0.00130 0.00211 5.10015 R26 5.10538 -0.00008 -0.00005 -0.00261 -0.00264 5.10274 R27 5.09153 -0.00004 -0.00079 -0.00064 -0.00152 5.09001 R28 5.09126 -0.00011 0.00184 -0.00010 0.00112 5.09238 R29 1.85848 0.00027 -0.00155 0.00106 -0.00049 1.85800 R30 5.11895 0.00014 -0.00294 -0.00575 -0.00588 5.11307 R31 5.11555 0.00017 0.00064 -0.00211 0.00123 5.11678 R32 1.85906 0.00029 -0.00145 0.00125 -0.00020 1.85885 R33 5.08869 0.00004 0.00082 0.00024 0.00068 5.08937 R34 5.21195 -0.00018 -0.00196 -0.00136 -0.00307 5.20887 R35 5.08052 0.00003 -0.00020 -0.00009 0.00022 5.08074 R36 5.20246 -0.00011 -0.00093 0.00107 -0.00040 5.20206 R37 5.23824 -0.00009 0.00498 0.00243 0.00672 5.24496 R38 5.21995 0.00009 0.00414 0.00343 0.00633 5.22628 R39 5.08644 0.00013 0.00159 0.00158 0.00350 5.08995 R40 5.20149 -0.00010 -0.00158 0.00039 -0.00156 5.19992 R41 5.08844 0.00000 0.00000 -0.00072 -0.00118 5.08725 R42 5.20905 -0.00016 -0.00122 -0.00032 -0.00130 5.20775 R43 5.06723 0.00017 -0.00054 0.00115 0.00125 5.06848 R44 5.22548 -0.00027 -0.00068 -0.00150 -0.00268 5.22279 R45 5.06950 0.00005 -0.00344 -0.00227 -0.00509 5.06441 R46 5.22634 -0.00023 0.00004 -0.00084 -0.00114 5.22520 R47 5.23044 -0.00003 0.00098 0.00072 0.00047 5.23091 R48 5.25056 -0.00014 0.00492 0.00202 0.00601 5.25657 R49 5.18771 -0.00012 -0.00408 -0.00294 -0.00616 5.18154 R50 5.19325 -0.00014 -0.00439 -0.00291 -0.00642 5.18683 R51 6.26923 0.00019 0.00330 0.00734 0.01073 6.27996 R52 5.05189 0.00017 0.00059 0.00160 0.00219 5.05408 R53 6.27906 0.00034 0.01082 0.01228 0.02270 6.30177 R54 5.05484 0.00015 0.00048 0.00160 0.00211 5.05695 R55 4.99043 0.00020 0.00108 -0.00040 0.00081 4.99124 R56 4.99836 0.00015 0.00119 -0.00049 0.00059 4.99896 R57 4.81495 0.00006 -0.00113 0.00098 -0.00004 4.81491 R58 4.81212 0.00008 0.00018 0.00118 0.00136 4.81348 R59 5.05258 0.00017 0.00079 0.00206 0.00286 5.05544 R60 6.28014 0.00026 0.00867 0.01153 0.01983 6.29997 R61 4.99638 0.00020 0.00294 0.00159 0.00452 5.00090 R62 4.81426 0.00002 -0.00193 0.00033 -0.00154 4.81272 A1 2.11869 0.00031 0.00462 0.00796 0.00415 2.12284 A2 2.02037 -0.00026 -0.02666 -0.02025 -0.04974 1.97063 A3 1.95740 -0.00021 0.03211 0.02143 0.05081 2.00821 A4 2.03500 -0.00010 -0.02536 -0.01966 -0.04791 1.98709 A5 1.92521 -0.00007 0.03945 0.02179 0.05865 1.98385 A6 1.18616 0.00027 -0.00491 0.00076 -0.00348 1.18267 A7 2.19912 -0.00089 0.00514 -0.00693 -0.00183 2.19729 A8 1.94360 0.00192 -0.00559 0.01343 0.00780 1.95139 A9 2.14033 -0.00103 0.00022 -0.00666 -0.00647 2.13386 A10 1.87298 -0.00007 -0.00503 -0.00031 -0.00542 1.86757 A11 1.88928 -0.00001 -0.00004 0.00584 0.00542 1.89469 A12 1.88795 0.00008 0.00106 0.00672 0.00733 1.89528 A13 1.99936 0.00197 -0.00586 0.01519 0.00936 2.00872 A14 1.86571 -0.00067 0.00237 -0.00823 -0.00579 1.85992 A15 1.87319 -0.00055 0.00539 -0.00613 -0.00078 1.87241 A16 1.89870 -0.00068 0.00174 -0.00640 -0.00455 1.89415 A17 1.95058 -0.00062 -0.00542 -0.00362 -0.00903 1.94155 A18 1.87037 0.00049 0.00246 0.00890 0.01137 1.88174 A19 2.19941 -0.00004 0.00203 0.00167 0.00399 2.20340 A20 2.17652 -0.00010 -0.00287 -0.00338 -0.00626 2.17026 A21 1.90468 0.00015 0.00037 0.00129 0.00181 1.90648 A22 2.00368 0.00095 0.00094 0.00540 0.00636 2.01005 A23 1.93645 -0.00019 -0.00196 0.00068 -0.00127 1.93518 A24 1.91257 -0.00035 -0.00031 -0.00183 -0.00211 1.91045 A25 1.86505 -0.00019 0.00334 -0.00246 0.00089 1.86593 A26 1.86764 -0.00043 -0.00374 -0.00342 -0.00714 1.86049 A27 1.87277 0.00017 0.00176 0.00130 0.00304 1.87582 A28 2.17632 -0.00010 -0.00160 -0.00239 -0.00403 2.17229 A29 2.19065 -0.00002 0.00233 0.00190 0.00447 2.19512 A30 1.91368 0.00013 -0.00093 0.00032 -0.00045 1.91323 A31 2.18402 0.00021 -0.00296 0.00191 -0.00097 2.18305 A32 1.96370 0.00023 0.00029 -0.00050 -0.00013 1.96357 A33 2.13542 -0.00044 0.00214 -0.00147 0.00075 2.13618 A34 2.17683 -0.00003 -0.00158 -0.00212 -0.00311 2.17372 A35 2.17961 -0.00016 -0.00510 -0.00590 -0.01031 2.16929 A36 1.92662 0.00020 0.00706 0.00818 0.01347 1.94009 A37 1.87989 0.00013 0.00897 0.00447 0.01274 1.89263 A38 1.84451 -0.00023 0.00007 -0.00301 0.00137 1.84588 A39 1.88217 0.00000 -0.00993 -0.00566 -0.01712 1.86505 A40 1.84852 -0.00014 0.00588 0.00122 0.01143 1.85995 A41 1.87313 -0.00002 0.00841 0.00504 0.01223 1.88536 A42 1.88582 0.00006 -0.00259 -0.00080 -0.00481 1.88100 A43 1.93794 -0.00006 -0.00140 0.00050 -0.00090 1.93704 A44 1.94364 0.00014 0.03749 0.03372 0.06460 2.00824 A45 1.95642 0.00020 0.03888 0.03559 0.06786 2.02428 A46 1.98920 0.00036 0.01970 0.01940 0.02919 2.01838 A47 1.94861 -0.00022 -0.00331 0.00226 -0.00105 1.94756 A48 1.69690 -0.00014 -0.00034 -0.00048 -0.00145 1.69545 A49 1.96932 0.00001 0.00121 0.00081 0.00223 1.97155 A50 1.69023 0.00005 0.00168 0.00089 0.00250 1.69273 A51 1.67654 -0.00015 -0.00546 -0.00409 -0.00963 1.66691 A52 1.98029 -0.00001 0.00449 0.00280 0.00758 1.98787 A53 1.69821 0.00009 0.00414 0.00412 0.00810 1.70631 A54 2.20536 0.00015 0.01150 0.00796 0.01976 2.22511 A55 1.95298 -0.00011 0.00021 0.00081 -0.00025 1.95273 A56 2.09224 -0.00002 -0.00575 -0.00457 -0.01029 2.08195 A57 1.87882 -0.00112 -0.01574 -0.00772 -0.02346 1.85536 A58 2.18422 0.00010 0.00783 0.00564 0.01468 2.19889 A59 1.94975 -0.00010 -0.00180 -0.00378 -0.00688 1.94288 A60 2.10284 0.00002 -0.00290 -0.00047 -0.00327 2.09957 A61 1.68178 -0.00013 -0.00240 -0.00134 -0.00384 1.67795 A62 1.98094 -0.00008 0.00099 -0.00003 0.00126 1.98220 A63 1.70177 0.00013 0.00558 0.00591 0.01121 1.71298 A64 1.68720 -0.00011 -0.00115 -0.00121 -0.00296 1.68424 A65 1.97780 -0.00004 0.00027 -0.00001 0.00050 1.97829 A66 1.68866 -0.00002 -0.00095 -0.00124 -0.00236 1.68630 A67 1.69277 -0.00010 -0.00445 -0.00491 -0.01012 1.68265 A68 1.97475 0.00002 0.00239 0.00081 0.00291 1.97765 A69 1.67094 -0.00024 -0.00948 -0.00949 -0.01763 1.65330 A70 1.69770 -0.00012 -0.00682 -0.00884 -0.01642 1.68129 A71 1.97380 0.00008 0.00393 0.00303 0.00652 1.98032 A72 1.66800 -0.00026 -0.00916 -0.01035 -0.01822 1.64978 A73 2.19560 0.00007 0.00478 0.00331 0.00937 2.20497 A74 1.94208 -0.00021 -0.00447 -0.00634 -0.01217 1.92991 A75 2.10227 0.00014 0.00093 0.00278 0.00393 2.10619 A76 2.19696 0.00008 0.00250 0.00084 0.00376 2.20073 A77 1.96610 -0.00003 0.00852 0.00603 0.01342 1.97953 A78 2.08653 -0.00005 -0.00642 -0.00487 -0.01103 2.07550 A79 2.08599 -0.00026 -0.02069 -0.01893 -0.03610 2.04990 A80 1.96785 -0.00013 -0.00345 -0.00420 -0.00963 1.95822 A81 2.14378 0.00040 0.01320 0.01419 0.02571 2.16949 A82 2.09397 -0.00032 -0.02447 -0.02418 -0.04501 2.04896 A83 1.95695 -0.00005 -0.00306 -0.00251 -0.00854 1.94841 A84 2.14141 0.00035 0.01332 0.01292 0.02440 2.16582 A85 1.98538 0.00018 -0.00242 0.00063 -0.00230 1.98308 A86 1.67720 -0.00008 0.00068 -0.00010 0.00050 1.67770 A87 2.06411 -0.00011 0.00208 -0.00017 0.00206 2.06618 A88 1.67996 -0.00006 0.00146 0.00031 0.00174 1.68170 A89 2.06611 -0.00012 0.00049 -0.00065 0.00002 2.06613 A90 1.99281 0.00020 0.00047 0.00383 0.00368 1.99650 A91 1.66926 -0.00015 -0.00430 -0.00573 -0.00986 1.65940 A92 2.06587 -0.00020 -0.00026 -0.00312 -0.00317 2.06270 A93 1.68425 0.00006 0.00771 0.00588 0.01329 1.69754 A94 2.05559 -0.00002 0.00098 -0.00045 0.00072 2.05631 A95 1.44710 0.00008 -0.00315 0.00107 -0.00303 1.44407 A96 1.68843 -0.00011 0.00289 0.00050 0.00372 1.69216 A97 1.69022 -0.00017 0.00041 -0.00181 -0.00114 1.68908 A98 1.45832 -0.00003 -0.00012 0.00113 0.00085 1.45917 A99 1.69279 -0.00005 0.00264 0.00127 0.00392 1.69671 A100 1.66321 -0.00022 -0.00471 -0.00538 -0.00889 1.65432 A101 1.70872 0.00004 -0.00113 -0.00060 -0.00181 1.70691 A102 2.62056 0.00005 -0.00142 -0.00132 -0.00284 2.61771 A103 1.70905 0.00002 -0.00219 -0.00121 -0.00348 1.70557 A104 2.62011 0.00000 -0.00376 -0.00275 -0.00666 2.61344 A105 1.98971 0.00023 0.00078 0.00419 0.00443 1.99414 A106 2.06837 -0.00023 -0.00089 -0.00387 -0.00457 2.06380 A107 1.66786 -0.00018 -0.00467 -0.00596 -0.01043 1.65743 A108 2.05628 -0.00004 0.00005 -0.00104 -0.00083 2.05545 A109 1.68689 0.00005 0.00593 0.00437 0.00996 1.69685 A110 1.45235 0.00001 -0.00118 0.00039 -0.00092 1.45143 A111 1.69354 -0.00006 0.00201 0.00023 0.00217 1.69571 A112 1.66671 -0.00029 -0.00486 -0.00603 -0.00978 1.65693 A113 1.70974 0.00005 -0.00113 -0.00032 -0.00152 1.70822 A114 2.61991 0.00005 -0.00228 -0.00162 -0.00402 2.61589 D1 2.35133 0.00001 -0.04807 -0.02697 -0.07551 2.27582 D2 0.34301 0.00006 -0.04087 -0.02108 -0.06238 0.28063 D3 -0.28862 0.00013 0.06291 0.04725 0.10554 -0.18308 D4 -2.29693 0.00019 0.07011 0.05314 0.11867 -2.17827 D5 -1.60323 -0.00002 0.06387 0.04394 0.10818 -1.49505 D6 2.67164 0.00003 0.07107 0.04983 0.12131 2.79295 D7 -0.35129 -0.00009 0.04172 0.02169 0.06414 -0.28715 D8 -2.36260 -0.00008 0.03796 0.01968 0.05828 -2.30432 D9 2.28469 -0.00026 -0.07031 -0.05319 -0.11877 2.16592 D10 0.27338 -0.00025 -0.07408 -0.05520 -0.12463 0.14875 D11 -2.69296 -0.00001 -0.06619 -0.04807 -0.11447 -2.80743 D12 1.57891 0.00001 -0.06995 -0.05008 -0.12033 1.45858 D13 2.46433 0.00037 -0.00322 0.01024 0.01534 2.47967 D14 0.21245 -0.00039 -0.09190 -0.07413 -0.16600 0.04645 D15 -0.20032 0.00037 0.09373 0.07258 0.16616 -0.03415 D16 -2.45220 -0.00040 0.00505 -0.01180 -0.01518 -2.46738 D17 -1.98885 0.00031 0.04088 0.04103 0.08613 -1.90272 D18 2.04246 -0.00046 -0.04779 -0.04334 -0.09522 1.94724 D19 0.26730 0.00053 -0.00294 0.00518 0.00114 0.26844 D20 2.68661 0.00070 0.08218 0.06148 0.14447 2.83108 D21 -1.65191 0.00068 0.03907 0.03363 0.07299 -1.57893 D22 2.61141 0.00046 0.07199 0.02272 0.09475 2.70615 D23 -1.56714 0.00034 0.07246 0.01825 0.09068 -1.47646 D24 0.43474 0.00031 0.07898 0.02160 0.10059 0.53533 D25 -0.54776 -0.00004 0.06152 0.01265 0.07419 -0.47357 D26 1.55688 -0.00015 0.06200 0.00818 0.07012 1.62700 D27 -2.72443 -0.00018 0.06851 0.01152 0.08004 -2.64439 D28 -3.10365 0.00025 -0.00079 0.00438 0.00356 -3.10008 D29 0.02106 -0.00022 -0.01081 -0.00531 -0.01608 0.00498 D30 0.50101 0.00005 0.00089 -0.00785 -0.00647 0.49454 D31 -2.55492 -0.00005 0.00051 -0.00084 0.00080 -2.55412 D32 2.53492 0.00010 -0.00009 0.00285 0.00205 2.53698 D33 -0.52101 -0.00001 -0.00047 0.00987 0.00932 -0.51168 D34 2.54995 0.00001 -0.00110 0.00158 -0.00066 2.54929 D35 -0.50720 -0.00008 -0.00438 0.00456 -0.00036 -0.50756 D36 0.51517 0.00002 0.00059 -0.00855 -0.00792 0.50724 D37 -2.54199 -0.00007 -0.00269 -0.00557 -0.00762 -2.54961 D38 0.55167 0.00008 0.01301 0.00097 0.01418 0.56586 D39 -2.57061 -0.00006 -0.01044 -0.01058 -0.02004 -2.59065 D40 2.57588 0.00002 0.00812 0.00722 0.01457 2.59045 D41 -0.54640 -0.00011 -0.01533 -0.00433 -0.01965 -0.56605 D42 -1.01599 -0.00035 -0.02918 0.04339 0.01418 -1.00181 D43 1.10054 -0.00006 -0.02555 0.04460 0.01903 1.11957 D44 -3.11778 -0.00018 -0.02478 0.04548 0.02068 -3.09710 D45 -3.10228 -0.00028 -0.02984 0.04863 0.01879 -3.08349 D46 -0.98575 0.00001 -0.02621 0.04984 0.02364 -0.96212 D47 1.07911 -0.00012 -0.02544 0.05072 0.02529 1.10440 D48 1.11921 -0.00008 -0.03085 0.04389 0.01305 1.13226 D49 -3.04745 0.00022 -0.02722 0.04511 0.01790 -3.02955 D50 -0.98259 0.00009 -0.02645 0.04598 0.01955 -0.96303 D51 2.68926 -0.00076 -0.07522 -0.10661 -0.18185 2.50742 D52 -1.42621 0.00080 -0.07970 -0.09709 -0.17676 -1.60297 D53 0.68548 -0.00005 -0.08368 -0.09986 -0.18356 0.50192 D54 -1.67050 -0.00009 -0.00102 0.00417 0.00329 -1.66721 D55 0.08504 -0.00009 0.00098 0.00510 0.00586 0.09090 D56 1.39658 -0.00001 -0.00079 -0.00214 -0.00343 1.39315 D57 -3.13106 -0.00001 0.00120 -0.00121 -0.00086 -3.13193 D58 1.67193 0.00012 -0.00005 -0.00567 -0.00614 1.66579 D59 -0.08531 0.00009 -0.00305 -0.00887 -0.01205 -0.09736 D60 -1.39635 0.00004 -0.00061 0.00027 -0.00011 -1.39646 D61 3.12959 0.00001 -0.00361 -0.00293 -0.00602 3.12358 D62 2.99161 0.00039 -0.01168 -0.00544 -0.01713 2.97448 D63 -0.15986 -0.00016 -0.02392 -0.01274 -0.03665 -0.19650 D64 0.83650 0.00014 -0.01237 -0.00808 -0.02046 0.81604 D65 -2.31496 -0.00040 -0.02461 -0.01538 -0.03997 -2.35493 D66 -1.16518 0.00024 -0.01418 -0.00679 -0.02099 -1.18617 D67 1.96654 -0.00031 -0.02642 -0.01409 -0.04050 1.92604 D68 -1.67184 -0.00009 0.00144 0.00510 0.00694 -1.66490 D69 0.09190 -0.00003 0.00677 0.01102 0.01783 0.10974 D70 1.39679 -0.00002 0.00457 0.00262 0.00693 1.40372 D71 -3.12265 0.00004 0.00990 0.00854 0.01782 -3.10483 D72 1.67956 0.00006 0.00401 -0.00104 0.00283 1.68239 D73 -0.07154 0.00015 0.00550 0.00090 0.00670 -0.06484 D74 -1.38834 -0.00001 0.00111 0.00169 0.00328 -1.38505 D75 -3.13944 0.00008 0.00260 0.00362 0.00716 -3.13228 D76 -3.13094 0.00020 -0.01061 0.02561 0.01505 -3.11589 D77 0.00110 -0.00032 -0.02239 0.01856 -0.00387 -0.00277 D78 -1.70635 0.00015 -0.00748 0.00240 -0.00599 -1.71234 D79 0.02710 -0.00016 -0.01945 -0.01015 -0.02949 -0.00239 D80 1.41834 0.00026 0.01282 0.01238 0.02412 1.44247 D81 -3.13139 -0.00005 0.00085 -0.00017 0.00062 -3.13077 D82 1.69886 -0.00012 0.00888 -0.00143 0.00808 1.70694 D83 -0.03338 0.00020 0.02124 0.01341 0.03442 0.00104 D84 -1.42579 -0.00024 -0.01159 -0.01147 -0.02203 -1.44783 D85 3.12514 0.00008 0.00077 0.00337 0.00432 3.12946 D86 -1.77065 0.00017 -0.02389 -0.01326 -0.04039 -1.81104 D87 1.09628 0.00021 -0.00113 0.00314 -0.00089 1.09539 D88 0.21260 -0.00003 -0.02428 -0.01733 -0.04108 0.17152 D89 3.07953 0.00000 -0.00153 -0.00093 -0.00158 3.07795 D90 1.78319 0.00009 0.02513 0.01399 0.03883 1.82202 D91 -1.03490 0.00005 0.01545 0.00961 0.02424 -1.01066 D92 -0.22356 0.00006 0.01941 0.01293 0.03145 -0.19211 D93 -3.04165 0.00001 0.00973 0.00855 0.01685 -3.02480 D94 -1.78007 -0.00003 -0.02453 -0.01273 -0.03671 -1.81678 D95 1.04824 -0.00003 -0.02029 -0.01332 -0.03259 1.01565 D96 0.22257 -0.00010 -0.01320 -0.00671 -0.01924 0.20332 D97 3.05087 -0.00009 -0.00896 -0.00730 -0.01513 3.03575 D98 1.77612 -0.00007 0.03002 0.01517 0.04831 1.82443 D99 -1.08635 -0.00005 0.01263 0.00773 0.02339 -1.06296 D100 -0.21023 0.00008 0.02034 0.01165 0.03132 -0.17891 D101 -3.07270 0.00010 0.00295 0.00421 0.00640 -3.06630 D102 -1.82844 -0.00045 -0.04804 -0.04127 -0.09315 -1.92159 D103 0.89292 -0.00033 -0.06943 -0.05805 -0.12880 0.76411 D104 0.40593 0.00024 0.05314 0.05364 0.10814 0.51407 D105 3.12729 0.00036 0.03175 0.03686 0.07248 -3.08341 D106 1.81603 0.00045 0.04827 0.04036 0.09339 1.90942 D107 -0.89236 0.00040 0.07606 0.06733 0.14500 -0.74736 D108 -0.41179 -0.00022 -0.05278 -0.05421 -0.10788 -0.51967 D109 -3.12018 -0.00027 -0.02499 -0.02724 -0.05627 3.10674 D110 -0.47017 0.00002 -0.00727 -0.00371 -0.01064 -0.48081 D111 2.32162 0.00005 0.00363 0.00060 0.00496 2.32658 D112 -2.46253 0.00003 -0.00883 -0.00462 -0.01314 -2.47567 D113 0.32926 0.00006 0.00208 -0.00031 0.00246 0.33173 D114 -0.72199 0.00001 -0.00043 0.00078 0.00060 -0.72139 D115 -2.46028 0.00008 -0.00188 0.00037 -0.00113 -2.46141 D116 3.01804 0.00012 -0.00079 0.00129 0.00101 3.01905 D117 1.03791 -0.00011 0.00022 0.00081 0.00059 1.03850 D118 -0.70038 -0.00004 -0.00124 0.00040 -0.00114 -0.70153 D119 -1.50525 -0.00001 -0.00015 0.00132 0.00100 -1.50425 D120 0.48980 -0.00007 0.01571 0.01131 0.02692 0.51672 D121 -2.35733 -0.00010 -0.00985 -0.00724 -0.01703 -2.37436 D122 2.49102 -0.00010 0.02005 0.01412 0.03422 2.52524 D123 -0.35611 -0.00013 -0.00552 -0.00443 -0.00973 -0.36584 D124 0.72022 -0.00008 -0.00444 -0.00223 -0.00648 0.71374 D125 2.46088 -0.00005 0.00215 0.00226 0.00425 2.46514 D126 -3.02554 -0.00011 -0.00216 -0.00190 -0.00416 -3.02970 D127 -1.02303 0.00005 -0.00125 -0.00018 -0.00115 -1.02419 D128 0.71763 0.00008 0.00534 0.00432 0.00958 0.72721 D129 1.51439 0.00002 0.00103 0.00015 0.00116 1.51556 D130 -1.57118 -0.00026 -0.02823 -0.02336 -0.05013 -1.62131 D131 3.06141 -0.00004 -0.02319 -0.01791 -0.04082 3.02059 D132 1.31577 -0.00020 -0.00405 -0.00601 -0.00908 1.30669 D133 -0.33483 0.00003 0.00099 -0.00055 0.00023 -0.33459 D134 1.51485 0.00021 0.00943 0.00815 0.01725 1.53210 D135 -3.09114 0.00005 0.00920 0.00637 0.01535 -3.07579 D136 -1.32035 0.00015 -0.00203 0.00268 -0.00024 -1.32058 D137 0.35685 -0.00001 -0.00226 0.00090 -0.00214 0.35471 D138 -0.48635 0.00002 -0.01595 -0.00924 -0.02463 -0.51098 D139 2.35864 0.00001 0.00485 0.00031 0.00519 2.36383 D140 -2.48988 0.00010 -0.01759 -0.01003 -0.02721 -2.51710 D141 0.35510 0.00009 0.00320 -0.00048 0.00261 0.35771 D142 -0.72687 0.00004 0.00044 0.00020 0.00051 -0.72636 D143 3.01861 0.00010 0.00049 0.00157 0.00220 3.02081 D144 -2.46926 0.00003 -0.00405 -0.00260 -0.00639 -2.47565 D145 1.02400 -0.00006 0.00062 0.00145 0.00176 1.02576 D146 -1.51370 0.00000 0.00067 0.00283 0.00345 -1.51026 D147 -0.71839 -0.00007 -0.00388 -0.00134 -0.00514 -0.72353 D148 0.46643 0.00001 0.00418 0.00104 0.00478 0.47120 D149 -2.33554 0.00006 0.00037 0.00314 0.00273 -2.33281 D150 2.46537 -0.00006 0.00411 0.00058 0.00432 2.46969 D151 -0.33660 -0.00001 0.00030 0.00268 0.00227 -0.33433 D152 0.71749 -0.00006 -0.00289 -0.00384 -0.00696 0.71053 D153 2.45400 -0.00014 -0.00193 -0.00369 -0.00604 2.44797 D154 -3.02327 -0.00016 -0.00194 -0.00418 -0.00662 -3.02989 D155 -1.03267 0.00009 -0.00124 -0.00192 -0.00270 -1.03537 D156 0.70384 0.00000 -0.00029 -0.00178 -0.00177 0.70207 D157 1.50975 -0.00002 -0.00029 -0.00226 -0.00236 1.50740 D158 -0.37733 0.00011 0.02582 0.02789 0.05286 -0.32447 D159 2.28392 0.00004 -0.01045 -0.00734 -0.01731 2.26662 D160 -2.37092 0.00015 0.02589 0.02958 0.05445 -2.31647 D161 0.29033 0.00008 -0.01038 -0.00565 -0.01572 0.27461 D162 -0.69169 0.00011 0.01578 0.01207 0.02774 -0.66396 D163 -2.42279 0.00021 0.01688 0.01494 0.03167 -2.39112 D164 3.05030 0.00020 0.01397 0.01273 0.02686 3.07716 D165 1.05596 -0.00011 0.00703 0.00251 0.00912 1.06509 D166 -0.67513 -0.00001 0.00813 0.00538 0.01306 -0.66207 D167 -1.48523 -0.00002 0.00521 0.00317 0.00825 -1.47698 D168 0.38581 -0.00014 -0.02627 -0.02630 -0.05197 0.33383 D169 -2.29155 -0.00012 0.00252 -0.00203 -0.00016 -2.29170 D170 2.37871 -0.00012 -0.02512 -0.02656 -0.05091 2.32779 D171 -0.29864 -0.00010 0.00366 -0.00229 0.00090 -0.29774 D172 0.69810 -0.00008 -0.01310 -0.01131 -0.02451 0.67359 D173 -3.04294 -0.00021 -0.01350 -0.01374 -0.02758 -3.07052 D174 2.42830 -0.00021 -0.01540 -0.01509 -0.03055 2.39775 D175 -1.05349 0.00015 -0.00218 0.00256 0.00073 -1.05277 D176 1.48866 0.00002 -0.00257 0.00013 -0.00234 1.48631 D177 0.67670 0.00002 -0.00448 -0.00122 -0.00531 0.67139 D178 -1.52022 -0.00012 -0.00243 -0.00235 -0.00444 -1.52465 D179 3.08778 -0.00004 -0.00498 -0.00317 -0.00802 3.07977 D180 1.32720 -0.00012 0.00242 -0.00267 0.00076 1.32795 D181 -0.34799 -0.00004 -0.00013 -0.00350 -0.00282 -0.35081 D182 1.56594 0.00029 0.02350 0.01865 0.04097 1.60691 D183 -3.06387 0.00001 0.01824 0.01256 0.03072 -3.03315 D184 -1.31613 0.00028 0.00592 0.01086 0.01574 -1.30039 D185 0.33724 0.00000 0.00066 0.00477 0.00549 0.34273 D186 -1.40331 0.00011 0.03276 0.03082 0.06190 -1.34142 D187 -3.08677 0.00014 0.03030 0.02990 0.05870 -3.02806 D188 1.30208 0.00005 0.00108 0.00405 0.00546 1.30754 D189 -0.38137 0.00008 -0.00137 0.00313 0.00226 -0.37911 D190 1.40417 -0.00017 -0.03486 -0.03612 -0.06945 1.33473 D191 3.08773 -0.00019 -0.03173 -0.03419 -0.06451 3.02322 D192 -1.29061 -0.00003 0.00469 0.00247 0.00694 -1.28367 D193 0.39294 -0.00005 0.00783 0.00440 0.01188 0.40482 D194 1.00233 0.00007 -0.00162 -0.00029 -0.00220 1.00013 D195 -1.00107 -0.00010 0.00047 -0.00097 -0.00023 -1.00130 D196 -1.00480 -0.00007 -0.00286 -0.00353 -0.00634 -1.01114 D197 1.00553 0.00012 -0.00184 0.00034 -0.00220 1.00333 D198 -0.73290 -0.00002 0.00180 0.00012 0.00236 -0.73055 D199 -0.73381 -0.00002 0.00036 0.00026 0.00107 -0.73274 D200 0.72672 0.00003 -0.00102 0.00106 -0.00044 0.72628 D201 0.72581 0.00003 -0.00246 0.00120 -0.00173 0.72409 D202 0.72557 0.00004 0.00228 0.00365 0.00593 0.73150 D203 0.74793 -0.00003 0.01373 0.01206 0.02574 0.77367 D204 -0.74284 0.00010 0.00272 0.00302 0.00581 -0.73703 D205 -0.72049 0.00003 0.01417 0.01143 0.02562 -0.69487 D206 1.00657 0.00007 0.00217 0.00261 0.00473 1.01130 D207 -1.00078 -0.00014 0.00120 -0.00134 0.00049 -1.00029 D208 -0.72850 -0.00008 -0.00317 -0.00559 -0.00870 -0.73720 D209 -0.76110 0.00001 -0.01282 -0.01134 -0.02414 -0.78524 D210 0.73434 -0.00010 -0.00474 -0.00586 -0.01058 0.72376 D211 0.70174 -0.00001 -0.01439 -0.01160 -0.02602 0.67572 Item Value Threshold Converged? Maximum Force 0.002183 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 1.242261 0.001800 NO RMS Displacement 0.183486 0.001200 NO Predicted change in Energy=-6.131897D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.740866 1.266780 -4.194192 2 6 0 -5.058340 -1.737169 -8.176712 3 34 0 -4.638058 -0.576894 1.664217 4 6 0 -4.361118 -0.605876 -7.435955 5 48 0 -2.144434 -0.308546 0.670198 6 6 0 -3.508337 0.325203 -8.318762 7 48 0 -5.859549 1.816517 1.389858 8 6 0 -2.411189 -0.364215 -9.114565 9 48 0 -5.967836 -2.399736 0.172587 10 8 0 -1.733594 0.169434 -10.000636 11 1 0 -4.134064 0.861323 -9.037983 12 34 0 -2.028657 1.016933 -3.922277 13 8 0 -5.414523 -2.813754 -7.685438 14 34 0 -6.101048 3.364051 -3.101698 15 8 0 -5.307619 -1.408729 -9.504267 16 34 0 -6.130450 -1.261732 -3.990830 17 8 0 -2.211523 -1.677291 -8.715943 18 34 0 -0.694455 1.961565 0.596421 19 1 0 -5.791542 -2.132460 -9.961141 20 34 0 -0.794348 -2.266233 -0.599259 21 1 0 -1.483935 -2.102795 -9.223045 22 48 0 -1.482381 -1.487982 -3.079089 23 16 0 -5.745898 0.440217 -6.602855 24 48 0 -1.335666 2.686931 -1.916727 25 34 0 -8.489400 2.138975 0.881166 26 1 0 -3.762372 -1.057526 -6.644484 27 34 0 -4.636358 4.220888 1.394459 28 34 0 -4.814791 -4.535545 -1.031089 29 1 0 -3.014342 1.075108 -7.688519 30 34 0 -8.636331 -2.343115 -0.284115 31 48 0 -4.459949 4.478179 -1.279465 32 48 0 -8.238848 2.378761 -1.789897 33 48 0 -8.499835 -1.165957 -2.687846 34 48 0 -4.588420 -3.423511 -3.461301 35 48 0 -1.927660 4.067331 1.878135 36 48 0 -2.089678 -4.695245 -0.598947 37 34 0 -2.094694 5.288761 -2.467227 38 34 0 -2.270974 -3.398200 -4.931831 39 48 0 -1.029423 6.394174 -0.317931 40 34 0 -0.560121 6.345064 2.185935 41 48 0 -1.214890 -5.496566 -3.715548 42 34 0 -0.792000 -6.819784 -1.580508 43 48 0 -9.916052 -0.213489 0.929370 44 34 0 -10.006671 0.999255 -3.435916 45 34 0 -12.580610 -0.082641 0.729772 46 48 0 -11.896150 0.597540 -1.627123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.998496 0.000000 3 Se 6.142529 9.918002 0.000000 4 C 3.762987 1.521402 9.104431 0.000000 5 Cd 5.734580 9.423355 2.697822 8.409031 0.000000 6 C 4.406560 2.583808 10.087116 1.540614 9.113905 7 Cd 5.721475 10.236693 2.701061 9.274063 4.340032 8 C 5.683099 3.126017 11.008466 2.584251 9.788557 9 Cd 5.832457 8.424784 2.704815 7.980563 4.386239 10 O 6.630433 4.244499 12.044157 3.752676 10.689431 11 H 4.898461 2.889332 10.810161 2.184198 9.978777 12 Se 2.737232 5.904598 6.368530 4.518829 4.781330 13 O 5.412335 1.235820 9.644817 2.458990 9.315911 14 Se 2.728036 7.270863 6.354946 6.129719 6.585587 15 O 5.972977 1.390113 11.219416 2.412126 10.711483 16 Se 2.892347 4.347076 5.888615 3.928049 6.206614 17 O 5.959141 2.898055 10.716654 2.721590 9.485652 18 Se 6.309211 10.473395 4.809986 9.195392 2.694677 19 H 6.776168 1.969271 11.785553 3.279198 11.386546 20 Se 6.401620 8.710875 4.769832 7.887905 2.695699 21 H 6.873936 3.742308 11.437192 3.703058 10.076301 22 Cd 4.410204 6.231801 5.769517 5.295991 3.985791 23 S 2.737691 2.773224 8.402756 1.925093 8.150367 24 Cd 4.335790 8.521642 5.863575 7.103367 4.039699 25 Se 6.369575 10.432728 4.777233 9.682532 6.803930 26 H 3.516216 2.118767 8.368533 1.090372 7.528829 27 Se 6.322238 11.282013 4.805360 10.067254 5.220155 28 Se 6.608908 7.677900 4.792371 7.527976 5.281354 29 H 3.902300 3.510722 9.635312 2.168710 8.517006 30 Se 6.595050 8.686903 4.785574 8.511419 6.869855 31 Cd 4.345991 9.303798 5.852414 7.984971 5.663526 32 Cd 4.387825 8.236985 5.799353 7.471467 7.100392 33 Cd 4.724102 6.503677 5.848143 6.323544 7.238973 34 Cd 4.749652 5.029878 5.863159 4.877356 5.722356 35 Cd 7.254679 12.024697 5.381528 10.701068 4.544711 36 Cd 7.449854 8.659428 5.345742 8.284145 4.566930 37 Se 5.114779 9.526023 7.612059 8.035651 6.416834 38 Se 5.329776 4.588866 7.554515 4.293764 6.398804 39 Cd 7.422289 12.004638 8.096106 10.524597 6.866302 40 Se 9.163712 13.890318 8.050792 12.463704 7.005572 41 Cd 7.642281 6.986212 8.053764 6.903551 6.856702 42 Se 9.371094 9.356524 8.018359 9.254054 7.020753 43 Cd 7.431328 10.432627 5.341281 10.049374 7.776519 44 Se 5.326842 7.378966 7.570839 7.102748 8.965783 45 Se 9.355637 11.774866 8.012591 11.597971 10.438790 46 Cd 7.631240 9.752109 8.055565 9.589967 10.059555 6 7 8 9 10 6 C 0.000000 7 Cd 10.099976 0.000000 8 C 1.520636 11.268970 0.000000 9 Cd 9.250807 4.389790 10.151073 0.000000 10 O 2.450036 12.226190 1.236543 11.314765 0.000000 11 H 1.093727 10.612708 2.115680 9.941420 2.677250 12 Se 4.690098 6.598018 5.386442 6.630133 6.144247 13 O 3.726619 10.197963 4.130697 7.888354 5.273404 14 Se 6.570730 4.756812 7.979323 6.630228 8.767872 15 O 2.765747 11.374919 3.103576 9.749846 3.938354 16 Se 5.303285 6.204901 6.394615 4.319206 7.582767 17 O 2.418565 11.297875 1.386699 9.676662 2.299836 18 Se 9.490843 5.227693 10.132112 6.856320 10.797646 19 H 3.735042 12.018495 3.907706 10.138785 4.665535 20 Se 8.583240 6.803065 8.873686 5.232452 9.757077 21 H 3.288025 12.130157 1.973380 10.414963 2.414540 22 Cd 5.903076 7.074659 6.209067 5.614624 7.121654 23 S 2.822099 8.111139 4.251598 7.349912 5.264677 24 Cd 7.161307 5.670683 7.891459 7.190022 8.476186 25 Se 10.617882 2.697937 11.963496 5.240254 12.958921 26 H 2.186247 8.786861 2.899599 7.289586 4.109152 27 Se 10.525941 2.697632 11.679646 6.862832 12.437383 28 Se 8.856854 6.877586 9.408501 2.709249 10.586944 29 H 1.097085 9.542632 2.114013 9.088161 2.794001 30 Se 9.898070 5.274015 10.983865 2.707886 12.180782 31 Cd 8.228273 4.021021 9.435836 7.189430 10.102333 32 Cd 8.319910 4.010988 9.753783 5.642949 10.705872 33 Cd 7.671103 5.700345 8.889157 4.014388 10.051974 34 Cd 6.230117 7.253096 6.786680 4.019459 7.988879 35 Cd 10.976282 4.556789 11.862203 7.813761 12.503458 36 Cd 9.317351 7.782693 9.559129 4.572170 10.591678 37 Se 7.802292 6.411530 8.731747 9.004601 9.115380 38 Se 5.183251 8.946222 5.169139 6.381129 6.221702 39 Cd 10.343631 6.870342 11.178813 10.097593 11.532476 40 Se 12.461114 7.016082 13.271857 10.477045 13.712329 41 Cd 7.768041 10.055804 7.544637 6.877387 8.477909 42 Se 10.189866 10.444559 10.052769 7.028474 10.983365 43 Cd 11.263966 4.559407 12.538992 4.576112 13.658854 44 Se 8.156278 6.415187 9.581098 6.394265 10.593769 45 Se 12.819845 7.015353 14.156531 7.029094 15.259848 46 Cd 10.733481 6.857743 12.122345 6.882407 13.174845 11 12 13 14 15 11 H 0.000000 12 Se 5.534203 0.000000 13 O 4.120091 6.348199 0.000000 14 Se 6.735885 4.771444 7.723164 0.000000 15 O 2.597651 6.913324 2.300796 8.025075 0.000000 16 Se 5.828094 4.692730 4.070805 4.710550 5.576437 17 O 3.200692 5.501956 3.551436 8.489008 3.206149 18 Se 10.288984 4.805315 10.661703 6.698828 11.604485 19 H 3.544318 7.781122 2.405229 8.795418 0.983210 20 Se 9.599343 4.831682 8.477013 8.131628 10.020185 21 H 3.980380 6.174753 4.280096 9.416742 3.896328 22 Cd 6.932466 2.698886 6.199828 6.698867 7.478078 23 S 2.950456 4.619089 3.445304 4.575263 3.468268 24 Cd 7.866141 2.700252 8.953918 4.956967 9.493240 25 Se 10.908294 8.128544 10.362002 4.802941 11.426598 26 H 3.090142 3.836608 2.626314 6.129525 3.269479 27 Se 10.971546 6.732986 11.512439 4.805717 12.285170 28 Se 9.679873 6.852118 6.899609 8.267133 9.045143 29 H 1.766503 3.893526 4.569916 5.983806 3.837383 30 Se 10.352248 8.257572 8.085860 6.851144 9.847061 31 Cd 8.566356 4.987570 9.752948 2.693515 10.149956 32 Cd 8.466795 6.705825 8.348439 2.694774 9.080126 33 Cd 7.968317 6.940099 6.100025 5.142609 7.530789 34 Cd 7.047384 5.146108 4.347135 6.963357 6.410463 35 Cd 11.589148 6.554380 12.286964 6.535328 13.075566 36 Cd 10.308846 6.608874 8.050650 9.343827 10.023027 37 Se 8.181447 4.513319 10.193220 4.489759 10.232262 38 Se 6.202832 4.535561 4.219696 7.984164 5.838354 39 Cd 10.783809 6.550152 12.581542 6.530879 12.789723 40 Se 12.993107 8.237465 14.314090 8.218721 14.809485 41 Cd 8.790486 6.567391 6.371376 10.137153 8.183527 42 Se 11.215290 8.272082 8.642116 11.584926 10.604541 43 Cd 11.573018 9.341488 10.061812 6.603224 11.468524 44 Se 8.117247 7.992844 7.327025 4.577974 8.043902 45 Se 12.947751 11.584227 11.385409 8.279165 12.624994 46 Cd 10.735009 10.139578 9.505346 6.588715 10.463425 16 17 18 19 20 16 Se 0.000000 17 O 6.152835 0.000000 18 Se 7.809133 10.112512 0.000000 19 H 6.042983 3.817621 12.417868 0.000000 20 Se 6.402013 8.260497 4.394759 10.612949 0.000000 21 H 7.047948 0.983662 10.656652 4.370485 8.652857 22 Cd 4.742047 5.686969 5.101919 8.145359 2.688610 23 S 3.141207 4.630419 8.925309 4.230702 8.239289 24 Cd 6.548572 8.126678 2.693180 10.382387 5.153890 25 Se 6.392636 12.086361 7.802161 11.961572 8.989513 26 H 3.562496 2.660861 8.423641 4.034009 6.842141 27 Se 7.828969 11.953600 4.613026 13.063274 7.798634 28 Se 4.605309 8.602535 7.863739 9.299177 4.636833 29 H 5.370648 3.045622 8.649157 4.813122 8.145585 30 Se 4.603103 10.621544 9.076288 10.088708 7.848690 31 Cd 6.564195 9.911934 4.902167 10.992961 7.706258 32 Cd 4.747909 10.037445 7.923789 9.649334 8.855178 33 Cd 2.705721 8.725954 9.027279 7.821112 8.058992 34 Cd 2.707682 6.025793 7.786342 6.735149 4.891377 35 Cd 8.972575 12.054698 2.756417 13.911702 6.894629 36 Cd 6.294579 8.660746 6.905698 10.388568 2.752813 37 Se 7.843319 9.358738 4.734644 11.175865 7.890384 38 Se 4.510602 4.157471 7.859648 6.268210 4.715184 39 Cd 9.905733 11.707796 4.538311 13.724895 8.668163 40 Se 11.271394 13.635844 4.664726 15.709476 9.053541 41 Cd 6.494023 6.370564 8.630622 8.442179 4.508122 42 Se 8.074692 8.909249 9.047686 10.825961 4.658077 43 Cd 6.295868 12.431192 9.480483 11.802426 9.473962 44 Se 4.521623 9.788100 10.193289 8.375769 10.177275 45 Se 8.079536 14.116742 12.061394 12.829218 12.060281 46 Cd 6.502869 12.215491 11.501421 10.685270 11.511200 21 22 23 24 25 21 H 0.000000 22 Cd 6.174642 0.000000 23 S 5.612186 5.857683 0.000000 24 Cd 8.737606 4.336186 6.815986 0.000000 25 Se 13.006315 8.828179 8.150040 7.700933 0.000000 26 H 3.596226 4.253903 2.485828 6.500888 9.444460 27 Se 12.753750 7.908944 8.915244 4.920523 4.409509 28 Se 9.171751 4.958518 7.527930 8.065533 7.855487 29 H 3.846555 5.492102 3.007184 6.223304 10.224851 30 Se 11.450720 7.728010 7.485186 9.014793 4.633422 31 Cd 10.736217 6.906492 6.804211 3.657296 5.135823 32 Cd 10.998404 7.890727 5.756502 6.911221 2.693483 33 Cd 9.633761 7.035726 5.048887 8.170967 4.864209 34 Cd 6.676812 3.679652 5.112485 7.092505 8.063244 35 Cd 12.708405 7.458810 9.983090 4.081291 6.911507 36 Cd 9.025674 4.099567 8.705620 7.536684 9.479121 37 Se 10.032408 6.831805 7.344596 2.765628 7.875605 38 Se 4.551047 2.775512 5.440667 6.855252 10.154805 39 Cd 12.316904 8.364062 9.858752 4.048898 8.671551 40 Se 14.226194 9.483019 11.789925 5.551147 9.070119 41 Cd 6.474766 4.067601 8.006994 8.379735 11.504336 42 Se 9.007615 5.581261 10.122879 9.528182 12.065205 43 Cd 13.331977 9.424377 8.634346 9.493984 2.751681 44 Se 10.758745 8.886911 5.338184 8.963398 4.715747 45 Se 15.042466 11.817491 10.037633 11.879531 4.657949 46 Cd 13.168298 10.719338 7.912538 10.769088 4.502608 26 27 28 29 30 26 H 0.000000 27 Se 9.656609 0.000000 28 Se 6.686883 9.087917 0.000000 29 H 2.489515 9.748198 8.890581 0.000000 30 Se 8.115572 7.867880 4.468656 9.905363 0.000000 31 Cd 7.740418 2.692059 9.024125 7.399098 8.059959 32 Cd 7.444053 5.148930 7.752908 7.986784 4.972071 33 Cd 6.173354 7.785228 5.261037 7.753692 2.679973 34 Cd 4.051283 9.056354 2.682125 6.370610 5.258075 35 Cd 10.112634 2.755824 9.529353 10.082418 9.527612 36 Cd 7.251167 9.484549 2.763783 9.187710 6.963498 37 Se 7.778559 4.744789 10.294582 6.772187 10.286133 38 Se 3.261319 10.181723 4.793782 5.306827 7.951870 39 Cd 10.149980 4.545924 11.588630 9.303651 11.584748 40 Se 11.959475 4.664146 12.117719 11.458642 12.116549 41 Cd 5.896898 11.499892 4.592295 7.887295 8.763377 42 Se 8.226213 12.063414 4.658590 10.226237 9.124403 43 Cd 9.795072 6.910512 6.967526 11.115849 2.765056 44 Se 7.315499 7.908963 7.960704 8.184317 4.794071 45 Se 11.536523 9.059432 9.123427 12.795370 4.657794 46 Cd 9.699047 8.658129 8.766383 10.763602 4.591029 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.352950 0.000000 33 Cd 7.082408 3.665987 0.000000 34 Cd 8.198391 7.055889 4.581915 0.000000 35 Cd 4.068380 7.492451 9.561850 9.576113 0.000000 36 Cd 9.499105 9.448398 7.609828 4.006756 9.107410 37 Se 2.768077 6.832093 9.096038 9.116498 4.516854 38 Se 8.953700 8.880346 6.986922 2.744750 10.110769 39 Cd 4.045255 8.382483 10.889405 10.905694 3.323212 40 Se 5.541020 9.513235 11.966965 11.980965 2.674504 41 Cd 10.768493 10.726831 8.537023 3.967733 11.102497 42 Se 11.882275 11.836918 9.623029 5.429997 11.479599 43 Cd 7.527268 4.114267 3.999640 7.613533 9.112627 44 Se 6.893426 2.781656 2.741953 6.994208 10.145079 45 Se 9.528024 5.590897 5.431980 9.622973 11.490271 46 Cd 8.395077 4.071254 3.971148 8.540256 11.121919 36 37 38 39 40 36 Cd 0.000000 37 Se 10.157306 0.000000 38 Se 4.526486 9.031536 0.000000 39 Cd 11.143532 2.641252 10.895875 0.000000 40 Se 11.488408 5.012246 12.186911 2.547941 0.000000 41 Cd 3.334752 10.892917 2.645335 12.368018 13.246902 42 Se 2.676023 12.210657 5.012581 13.276262 13.695002 43 Cd 9.147350 10.148166 10.146096 11.144018 11.494651 44 Se 10.156500 9.051938 9.023102 10.927851 12.223754 45 Se 11.536952 12.207669 12.220281 13.284454 13.708681 46 Cd 11.190962 10.898710 10.933026 12.385503 13.269476 41 42 43 44 45 41 Cd 0.000000 42 Se 2.547182 0.000000 43 Cd 11.189119 11.540838 0.000000 44 Se 10.934774 12.226613 4.531521 0.000000 45 Se 13.351069 13.773083 2.675225 5.014840 0.000000 46 Cd 12.473531 13.353690 3.333799 2.646364 2.546779 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 0.160023 -0.137561 2.818025 2 6 0 4.254123 1.382688 5.249517 3 34 0 -0.643804 0.037625 -3.269161 4 6 0 3.211367 0.309576 4.974283 5 48 0 0.343628 -2.343163 -2.472250 6 6 0 3.056992 -0.750605 6.081385 7 48 0 -2.966118 0.413716 -1.942081 8 6 0 4.326892 -1.510800 6.430369 9 48 0 1.092080 1.978268 -2.536608 10 8 0 4.455800 -2.274484 7.394323 11 1 0 2.693160 -0.296800 7.007628 12 34 0 1.139432 -2.625933 2.233901 13 8 0 4.854248 2.045580 4.396479 14 34 0 -2.516717 0.388404 2.793387 15 8 0 4.439236 1.585403 6.612255 16 34 0 1.781120 1.995026 1.727249 17 8 0 5.346626 -1.288154 5.517404 18 34 0 -1.090984 -4.454758 -1.609496 19 1 0 5.087065 2.306626 6.776138 20 34 0 2.970896 -2.895543 -2.229080 21 1 0 6.153284 -1.803943 5.742918 22 48 0 3.104287 -2.361765 0.402632 23 16 0 1.529052 1.220812 4.761098 24 48 0 -0.883669 -3.945711 1.027001 25 34 0 -3.883402 2.814130 -1.120213 26 1 0 3.464780 -0.150863 4.018936 27 34 0 -4.620798 -1.533065 -1.076460 28 34 0 3.780288 1.666575 -2.408488 29 1 0 2.318854 -1.499931 5.769524 30 34 0 0.367444 4.499900 -1.866591 31 48 0 -3.683758 -1.630483 1.445375 32 48 0 -2.908612 2.652476 1.385481 33 48 0 0.396627 4.120737 0.786264 34 48 0 3.904955 1.225770 0.234227 35 48 0 -3.811627 -4.062108 -1.813853 36 48 0 4.621193 -0.872942 -3.102913 37 34 0 -3.120319 -4.058278 2.649783 38 34 0 5.238319 -0.881366 1.381299 39 48 0 -4.600844 -5.550587 1.050637 40 34 0 -5.436285 -6.120492 -1.288006 41 48 0 6.868453 -1.253232 -0.668622 42 34 0 7.255328 -1.337393 -3.184845 43 48 0 -2.360547 4.932416 -1.995154 44 34 0 -1.628902 4.868268 2.476453 45 34 0 -3.252849 7.411039 -1.529259 46 48 0 -2.641976 6.677070 0.831717 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0094367 0.0091883 0.0066728 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5296.6442838908 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20084 LenP2D= 49831. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1384.39434516 A.U. after 17 cycles Convg = 0.9675D-08 -V/T = 2.1932 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20084 LenP2D= 49831. 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 -0.000326168 -0.000841911 0.001304835 2 6 -0.000735429 0.003114857 -0.002178474 3 34 -0.000135439 -0.000121778 0.000924502 4 6 0.000863499 -0.001613228 -0.000663188 5 48 -0.000171540 0.000152735 -0.000141829 6 6 -0.000773227 -0.000896929 -0.000652726 7 48 0.000072178 0.000134926 -0.000302960 8 6 -0.000270225 0.000461215 0.000412824 9 48 -0.000030029 0.000037448 -0.000656660 10 8 0.000129470 -0.000215299 -0.000088010 11 1 0.000161690 0.000404755 -0.000147341 12 34 0.000655976 -0.000299664 -0.000300576 13 8 0.000710106 -0.001698533 0.001197295 14 34 -0.000644407 0.000369072 -0.000235304 15 8 0.000953141 0.000039265 0.001802715 16 34 0.000630889 0.001510102 0.001384798 17 8 -0.000261485 -0.000109131 0.000336326 18 34 0.000335309 0.000318963 0.000038290 19 1 -0.000349653 -0.000404324 -0.000212858 20 34 0.000337778 -0.000387408 -0.000309897 21 1 0.000197859 -0.000172482 -0.000296897 22 48 -0.000068254 0.000115424 -0.000561216 23 16 0.000006553 0.000585836 0.000419921 24 48 -0.000037147 0.000141110 -0.000034726 25 34 -0.000384136 0.000094263 -0.000182448 26 1 -0.000152489 -0.000368723 -0.000138137 27 34 0.000050985 0.000241734 0.000109417 28 34 -0.000089441 -0.000465844 0.000263657 29 1 -0.000551809 0.000608258 0.000485390 30 34 -0.000353986 -0.000400906 0.000485019 31 48 0.000090768 -0.000012221 0.000049969 32 48 0.000085577 -0.000070019 -0.000462477 33 48 -0.000603239 0.000467948 -0.000327304 34 48 0.000362547 -0.000299752 -0.001650889 35 48 -0.000235798 -0.000276747 0.000009245 36 48 -0.000594666 0.000255936 0.000168749 37 34 -0.000012778 -0.000121064 -0.000121387 38 34 0.000274180 -0.000159295 0.000397397 39 48 -0.000030842 -0.000052718 -0.000180173 40 34 0.000080667 0.000054967 0.000080178 41 48 0.000069194 0.000191376 0.000125928 42 34 0.000170414 -0.000087511 -0.000056312 43 48 0.000554828 -0.000391446 0.000000803 44 34 0.000037075 -0.000098711 -0.000036461 45 34 -0.000190349 0.000086852 0.000116137 46 48 0.000171852 0.000178603 -0.000175144 ------------------------------------------------------------------- Cartesian Forces: Max 0.003114857 RMS 0.000601811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001748938 RMS 0.000319028 Search for a local minimum. Step number 24 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 23 24 DE= -9.22D-04 DEPred=-6.13D-04 R= 1.50D+00 SS= 1.41D+00 RLast= 7.64D-01 DXNew= 1.4004D+00 2.2921D+00 Trust test= 1.50D+00 RLast= 7.64D-01 DXMaxT set to 1.40D+00 ITU= 1 1 1 -1 1 0 -1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00053 0.00267 0.00341 0.00546 0.00672 Eigenvalues --- 0.00732 0.00767 0.00827 0.01108 0.01118 Eigenvalues --- 0.01137 0.01354 0.01391 0.01402 0.01552 Eigenvalues --- 0.01621 0.01638 0.01839 0.02089 0.02180 Eigenvalues --- 0.02372 0.02421 0.03262 0.03397 0.03829 Eigenvalues --- 0.04031 0.04078 0.04427 0.04485 0.04580 Eigenvalues --- 0.04705 0.04740 0.04814 0.05062 0.05366 Eigenvalues --- 0.05416 0.05446 0.05530 0.05738 0.06180 Eigenvalues --- 0.06543 0.06999 0.07027 0.07143 0.07238 Eigenvalues --- 0.07404 0.07525 0.07686 0.08027 0.08089 Eigenvalues --- 0.08210 0.08438 0.08497 0.08564 0.08606 Eigenvalues --- 0.08694 0.08709 0.08795 0.08857 0.08901 Eigenvalues --- 0.08949 0.09018 0.09076 0.09180 0.09231 Eigenvalues --- 0.09300 0.09325 0.09417 0.09540 0.09630 Eigenvalues --- 0.09655 0.09722 0.09761 0.09896 0.09990 Eigenvalues --- 0.10096 0.10121 0.10197 0.10226 0.10316 Eigenvalues --- 0.10587 0.10785 0.10830 0.10948 0.11028 Eigenvalues --- 0.11230 0.11664 0.11728 0.11933 0.12261 Eigenvalues --- 0.12288 0.12338 0.12813 0.13156 0.13295 Eigenvalues --- 0.13441 0.13681 0.13966 0.14144 0.14809 Eigenvalues --- 0.15203 0.15258 0.15310 0.15814 0.15944 Eigenvalues --- 0.16075 0.16183 0.16478 0.16956 0.17988 Eigenvalues --- 0.18146 0.19163 0.20706 0.22457 0.24818 Eigenvalues --- 0.25362 0.25991 0.26847 0.27298 0.27393 Eigenvalues --- 0.28790 0.29714 0.37196 0.37246 0.37465 Eigenvalues --- 0.40438 0.42016 0.42316 0.55245 0.55847 Eigenvalues --- 0.59514 0.71771 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.77547106D-04. EnCoef did 100 forward-backward iterations Matrix for removal 4 Erem= -1384.39342266276 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.74073 0.00000 0.00306 0.19667 0.05954 Point # 5 is marked for removal RFO step: Lambda=-1.31041402D-03 EMin= 5.30232167D-04 Iteration 1 RMS(Cart)= 0.13540802 RMS(Int)= 0.00578494 Iteration 2 RMS(Cart)= 0.01499021 RMS(Int)= 0.00045386 Iteration 3 RMS(Cart)= 0.00012915 RMS(Int)= 0.00045193 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045193 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.17262 0.00049 0.00123 -0.00441 -0.00438 5.16824 R2 5.15524 0.00017 0.00020 -0.00555 -0.00653 5.14871 R3 5.46574 -0.00091 -0.03922 0.06481 0.02504 5.49078 R4 5.17349 -0.00013 0.03867 -0.07936 -0.04069 5.13279 R5 2.87503 -0.00135 -0.00216 0.00140 -0.00076 2.87428 R6 2.33536 0.00175 0.00103 0.00353 0.00456 2.33992 R7 2.62693 -0.00171 -0.00019 -0.00232 -0.00251 2.62443 R8 5.09814 0.00044 -0.00032 0.00094 0.00085 5.09900 R9 5.10426 0.00035 -0.00067 0.00301 0.00259 5.10685 R10 5.11136 0.00050 -0.00319 0.01334 0.01054 5.12190 R11 2.91134 -0.00073 0.00142 -0.00285 -0.00143 2.90991 R12 3.63790 0.00044 -0.00180 -0.00091 -0.00272 3.63518 R13 2.06050 -0.00003 0.00023 -0.00081 -0.00058 2.05993 R14 5.09220 0.00038 -0.00092 0.00166 0.00097 5.09318 R15 5.09413 0.00042 0.00013 -0.00175 -0.00153 5.09260 R16 2.87359 -0.00033 -0.00084 0.00229 0.00145 2.87503 R17 2.06684 0.00020 0.00010 -0.00008 0.00002 2.06686 R18 2.07319 0.00045 0.00092 -0.00055 0.00037 2.07356 R19 5.09836 0.00021 -0.00225 0.00074 -0.00143 5.09693 R20 5.09779 0.00023 -0.00286 0.00592 0.00332 5.10110 R21 2.33673 0.00004 0.00179 -0.00283 -0.00104 2.33569 R22 2.62048 0.00026 -0.00037 -0.00104 -0.00141 2.61907 R23 5.11974 0.00019 -0.00234 0.00707 0.00497 5.12471 R24 5.11716 0.00010 -0.00344 0.00601 0.00282 5.11998 R25 5.10015 -0.00028 -0.00048 0.00410 0.00327 5.10342 R26 5.10274 -0.00010 0.00131 -0.00127 0.00012 5.10285 R27 5.09001 -0.00008 0.00053 -0.00114 -0.00053 5.08948 R28 5.09238 -0.00043 -0.00016 0.00130 0.00081 5.09320 R29 1.85800 0.00057 0.00062 0.00027 0.00089 1.85889 R30 5.11307 0.00019 0.00292 -0.00396 -0.00102 5.11205 R31 5.11678 0.00033 -0.00029 0.00254 0.00228 5.11906 R32 1.85885 0.00037 0.00027 0.00007 0.00035 1.85920 R33 5.08937 0.00001 -0.00199 -0.00024 -0.00209 5.08728 R34 5.20887 -0.00006 -0.00136 -0.00493 -0.00635 5.20252 R35 5.08074 -0.00006 -0.00166 -0.00014 -0.00213 5.07860 R36 5.20206 0.00010 -0.00235 -0.00124 -0.00359 5.19847 R37 5.24496 -0.00033 -0.00381 0.00336 -0.00029 5.24467 R38 5.22628 -0.00011 -0.00403 0.00433 0.00082 5.22710 R39 5.08995 -0.00017 -0.00280 0.00155 -0.00159 5.08835 R40 5.19992 0.00005 -0.00143 -0.00167 -0.00307 5.19685 R41 5.08725 -0.00001 -0.00139 -0.00266 -0.00386 5.08340 R42 5.20775 -0.00005 -0.00222 -0.00343 -0.00572 5.20204 R43 5.06848 0.00049 -0.00203 0.00273 0.00084 5.06933 R44 5.22279 -0.00009 -0.00187 -0.00523 -0.00708 5.21571 R45 5.06441 0.00008 0.00037 -0.00604 -0.00551 5.05891 R46 5.22520 -0.00015 -0.00188 -0.00318 -0.00503 5.22017 R47 5.23091 0.00003 -0.00141 0.00130 0.00040 5.23131 R48 5.25657 -0.00031 -0.00396 0.00392 0.00009 5.25666 R49 5.18154 -0.00025 0.00028 -0.00780 -0.00731 5.17424 R50 5.18683 -0.00010 0.00145 -0.00357 -0.00190 5.18492 R51 6.27996 0.00008 0.00115 0.02101 0.02213 6.30209 R52 5.05408 0.00006 -0.00141 0.00296 0.00155 5.05563 R53 6.30177 0.00000 -0.00291 0.02890 0.02594 6.32771 R54 5.05695 0.00018 -0.00139 0.00347 0.00208 5.05903 R55 4.99124 -0.00003 -0.00002 0.00103 0.00100 4.99225 R56 4.99896 -0.00015 0.00051 0.00155 0.00203 5.00099 R57 4.81491 0.00011 0.00043 0.00082 0.00123 4.81614 R58 4.81348 -0.00005 -0.00023 0.00189 0.00165 4.81513 R59 5.05544 0.00014 -0.00199 0.00372 0.00173 5.05718 R60 6.29997 0.00013 -0.00244 0.02848 0.02597 6.32594 R61 5.00090 -0.00008 -0.00086 0.00456 0.00368 5.00459 R62 4.81272 0.00015 0.00121 0.00026 0.00144 4.81416 A1 2.12284 0.00046 -0.00130 0.00936 0.01166 2.13450 A2 1.97063 0.00010 0.01812 -0.04241 -0.02208 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0.00189 -0.00140 2.46374 D126 -3.02970 0.00010 -0.00129 -0.00762 -0.00894 -3.03864 D127 -1.02419 0.00007 0.00059 -0.00192 -0.00128 -1.02547 D128 0.72721 0.00012 -0.00427 0.00558 0.00126 0.72847 D129 1.51556 0.00010 -0.00240 -0.00394 -0.00627 1.50928 D130 -1.62131 0.00013 0.01611 -0.04433 -0.02829 -1.64961 D131 3.02059 0.00010 0.01408 -0.03348 -0.01960 3.00100 D132 1.30669 0.00007 0.00061 -0.01663 -0.01602 1.29067 D133 -0.33459 0.00003 -0.00142 -0.00577 -0.00732 -0.34191 D134 1.53210 0.00010 -0.00453 0.01792 0.01348 1.54558 D135 -3.07579 -0.00002 -0.00517 0.01286 0.00773 -3.06806 D136 -1.32058 0.00018 0.00275 0.00786 0.01093 -1.30965 D137 0.35471 0.00005 0.00210 0.00280 0.00518 0.35989 D138 -0.51098 0.00003 0.00871 -0.02121 -0.01270 -0.52368 D139 2.36383 0.00005 -0.00360 -0.00281 -0.00652 2.35731 D140 -2.51710 0.00012 0.01018 -0.02179 -0.01184 -2.52893 D141 0.35771 0.00014 -0.00213 -0.00338 -0.00565 0.35206 D142 -0.72636 -0.00004 0.00071 0.00206 0.00277 -0.72360 D143 3.02081 -0.00001 0.00209 0.00781 0.00988 3.03069 D144 -2.47565 -0.00002 0.00446 -0.00136 0.00320 -2.47245 D145 1.02576 -0.00010 -0.00063 0.00336 0.00264 1.02839 D146 -1.51026 -0.00007 0.00075 0.00911 0.00975 -1.50051 D147 -0.72353 -0.00008 0.00312 -0.00006 0.00307 -0.72046 D148 0.47120 0.00005 -0.00167 0.00464 0.00316 0.47436 D149 -2.33281 0.00007 0.00058 0.00724 0.00818 -2.32463 D150 2.46969 -0.00003 -0.00208 0.00248 0.00050 2.47019 D151 -0.33433 -0.00001 0.00016 0.00508 0.00553 -0.32880 D152 0.71053 0.00002 0.00134 -0.00818 -0.00678 0.70375 D153 2.44797 -0.00007 -0.00025 -0.00992 -0.01006 2.43791 D154 -3.02989 -0.00006 -0.00077 -0.01212 -0.01276 -3.04265 D155 -1.03537 0.00007 0.00095 -0.00328 -0.00246 -1.03783 D156 0.70207 -0.00002 -0.00063 -0.00502 -0.00574 0.69633 D157 1.50740 -0.00001 -0.00116 -0.00722 -0.00844 1.49896 D158 -0.32447 0.00010 -0.01829 0.05613 0.03756 -0.28691 D159 2.26662 -0.00004 0.00529 -0.01807 -0.01297 2.25365 D160 -2.31647 0.00025 -0.01820 0.06107 0.04261 -2.27386 D161 0.27461 0.00011 0.00538 -0.01313 -0.00791 0.26670 D162 -0.66396 -0.00013 -0.00904 0.02279 0.01365 -0.65031 D163 -2.39112 -0.00003 -0.00903 0.02984 0.02065 -2.37047 D164 3.07716 -0.00004 -0.00662 0.02678 0.02004 3.09719 D165 1.06509 -0.00015 -0.00385 0.00503 0.00125 1.06634 D166 -0.66207 -0.00004 -0.00385 0.01208 0.00825 -0.65382 D167 -1.47698 -0.00005 -0.00143 0.00902 0.00764 -1.46934 D168 0.33383 -0.00008 0.01805 -0.05330 -0.03502 0.29881 D169 -2.29170 -0.00009 0.00103 -0.00320 -0.00199 -2.29369 D170 2.32779 -0.00018 0.01700 -0.05478 -0.03760 2.29019 D171 -0.29774 -0.00019 -0.00002 -0.00468 -0.00457 -0.30231 D172 0.67359 -0.00005 0.00767 -0.02450 -0.01675 0.65684 D173 -3.07052 -0.00021 0.00662 -0.03261 -0.02590 -3.09641 D174 2.39775 -0.00023 0.00849 -0.03335 -0.02477 2.37299 D175 -1.05277 0.00020 0.00035 0.00525 0.00553 -1.04724 D176 1.48631 0.00004 -0.00070 -0.00285 -0.00361 1.48270 D177 0.67139 0.00002 0.00117 -0.00359 -0.00248 0.66891 D178 -1.52465 -0.00005 -0.00024 -0.00772 -0.00803 -1.53268 D179 3.07977 0.00007 0.00268 -0.00689 -0.00421 3.07556 D180 1.32795 -0.00013 -0.00313 -0.00673 -0.01024 1.31771 D181 -0.35081 -0.00001 -0.00022 -0.00590 -0.00643 -0.35724 D182 1.60691 0.00014 -0.01275 0.04051 0.02779 1.63470 D183 -3.03315 -0.00003 -0.01070 0.02693 0.01636 -3.01680 D184 -1.30039 0.00014 -0.00248 0.02502 0.02260 -1.27779 D185 0.34273 -0.00003 -0.00043 0.01144 0.01117 0.35390 D186 -1.34142 0.00020 -0.02293 0.06176 0.03858 -1.30284 D187 -3.02806 0.00030 -0.02051 0.06207 0.04149 -2.98657 D188 1.30754 0.00011 -0.00396 0.00609 0.00170 1.30924 D189 -0.37911 0.00020 -0.00154 0.00640 0.00461 -0.37449 D190 1.33473 -0.00054 0.02550 -0.07497 -0.04930 1.28543 D191 3.02322 -0.00057 0.02217 -0.07349 -0.05139 2.97183 D192 -1.28367 -0.00009 -0.00050 0.00884 0.00878 -1.27490 D193 0.40482 -0.00012 -0.00384 0.01032 0.00669 0.41151 D194 1.00013 0.00012 0.00106 -0.00091 0.00026 1.00039 D195 -1.00130 -0.00008 0.00022 -0.00037 -0.00025 -1.00154 D196 -1.01114 -0.00014 0.00189 -0.00680 -0.00507 -1.01621 D197 1.00333 0.00004 0.00059 -0.00089 -0.00025 1.00308 D198 -0.73055 -0.00008 -0.00108 0.00034 -0.00091 -0.73145 D199 -0.73274 -0.00003 -0.00136 -0.00194 -0.00346 -0.73620 D200 0.72628 0.00001 0.00014 0.00009 0.00041 0.72668 D201 0.72409 0.00005 -0.00014 -0.00219 -0.00215 0.72193 D202 0.73150 0.00011 -0.00168 0.00903 0.00742 0.73892 D203 0.77367 -0.00001 -0.00774 0.02647 0.01886 0.79253 D204 -0.73703 0.00008 -0.00146 0.00620 0.00453 -0.73250 D205 -0.69487 -0.00004 -0.00751 0.02364 0.01598 -0.67889 D206 1.01130 0.00012 -0.00178 0.00420 0.00260 1.01390 D207 -1.00029 -0.00007 -0.00046 -0.00165 -0.00218 -1.00247 D208 -0.73720 -0.00009 0.00272 -0.01097 -0.00835 -0.74555 D209 -0.78524 0.00007 0.00900 -0.02072 -0.01190 -0.79714 D210 0.72376 -0.00016 0.00368 -0.01236 -0.00844 0.71532 D211 0.67572 0.00000 0.00996 -0.02212 -0.01199 0.66373 Item Value Threshold Converged? Maximum Force 0.001749 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 1.016923 0.001800 NO RMS Displacement 0.145688 0.001200 NO Predicted change in Energy=-6.597308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.675608 1.430093 -4.218592 2 6 0 -5.013032 -1.838424 -7.829259 3 34 0 -4.667026 -0.642614 1.589132 4 6 0 -4.337522 -0.569578 -7.332104 5 48 0 -2.167247 -0.336608 0.620553 6 6 0 -3.616913 0.261840 -8.409430 7 48 0 -5.870070 1.766109 1.357032 8 6 0 -2.511639 -0.465697 -9.160246 9 48 0 -5.980830 -2.413143 0.012627 10 8 0 -1.915427 -0.025662 -10.149479 11 1 0 -4.322457 0.631476 -9.158986 12 34 0 -1.970706 1.146300 -3.930987 13 8 0 -5.251110 -2.844149 -7.147306 14 34 0 -6.053908 3.482759 -3.073954 15 8 0 -5.388826 -1.742300 -9.162775 16 34 0 -6.052112 -1.117355 -3.977273 17 8 0 -2.199851 -1.689714 -8.589778 18 34 0 -0.704376 1.926904 0.644619 19 1 0 -5.857783 -2.555780 -9.455956 20 34 0 -0.804395 -2.256874 -0.690036 21 1 0 -1.474384 -2.141854 -9.076828 22 48 0 -1.460882 -1.387132 -3.146686 23 16 0 -5.715491 0.528559 -6.560257 24 48 0 -1.307371 2.735767 -1.851257 25 34 0 -8.492452 2.114126 0.830930 26 1 0 -3.649778 -0.864817 -6.539585 27 34 0 -4.645863 4.169231 1.471106 28 34 0 -4.816175 -4.527321 -1.223541 29 1 0 -3.152349 1.137146 -7.938218 30 34 0 -8.652036 -2.345492 -0.435477 31 48 0 -4.436119 4.520930 -1.187562 32 48 0 -8.202792 2.438806 -1.826322 33 48 0 -8.483799 -1.087156 -2.792368 34 48 0 -4.551230 -3.343332 -3.616064 35 48 0 -1.946280 3.989972 1.979062 36 48 0 -2.097080 -4.683604 -0.776438 37 34 0 -2.059949 5.352406 -2.339033 38 34 0 -2.229544 -3.230444 -5.073857 39 48 0 -1.015006 6.386986 -0.144323 40 34 0 -0.578298 6.256781 2.363199 41 48 0 -1.170523 -5.364373 -3.921333 42 34 0 -0.781033 -6.764202 -1.828161 43 48 0 -9.925807 -0.232732 0.807331 44 34 0 -9.943855 1.105874 -3.538006 45 34 0 -12.585539 -0.068346 0.561284 46 48 0 -11.864531 0.674636 -1.766398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.882005 0.000000 3 Se 6.166509 9.500303 0.000000 4 C 3.715770 1.521001 8.927617 0.000000 5 Cd 5.729784 9.041751 2.698273 8.246764 0.000000 6 C 4.477586 2.587829 10.094158 1.539859 9.165166 7 Cd 5.712025 9.905307 2.702430 9.127169 4.321425 8 C 5.718105 3.148472 10.964767 2.585874 9.787712 9 Cd 5.863214 7.922254 2.710391 7.748824 4.384630 10 O 6.701734 4.273720 12.072568 3.754995 10.777462 11 H 5.016972 2.888853 10.828854 2.186380 10.060890 12 Se 2.734914 5.775885 6.398599 4.484825 4.791050 13 O 5.213224 1.238234 9.028469 2.458142 8.725686 14 Se 2.724581 7.211888 6.378598 6.123664 6.583546 15 O 5.917576 1.388787 10.832073 2.414927 10.395579 16 Se 2.905596 4.054309 5.755755 3.807199 6.069740 17 O 5.913530 2.917960 10.525853 2.721413 9.309251 18 Se 6.298280 10.224912 4.816339 9.113742 2.695192 19 H 6.686905 1.968336 11.272625 3.281301 10.958139 20 Se 6.405523 8.297965 4.766588 7.710189 2.694890 21 H 6.827086 3.764376 11.234028 3.703198 9.888285 22 Cd 4.406836 5.894737 5.767291 5.144043 3.974248 23 S 2.716158 2.776044 8.299606 1.923655 8.056213 24 Cd 4.319037 8.389973 5.876820 7.081441 4.035929 25 Se 6.366621 10.135476 4.775810 9.544676 6.786646 26 H 3.421396 2.114150 8.195134 1.090066 7.331063 27 Se 6.314778 11.078065 4.813339 10.002394 5.212443 28 Se 6.669397 7.134734 4.798367 7.294338 5.289572 29 H 4.030107 3.511130 9.809801 2.164468 8.740420 30 Se 6.661754 8.256359 4.783214 8.326605 6.870466 31 Cd 4.335640 9.213379 5.867328 7.979874 5.657980 32 Cd 4.379667 8.031471 5.801906 7.369147 7.079401 33 Cd 4.782569 6.162864 5.827770 6.169984 7.218737 34 Cd 4.812909 4.497668 5.865267 4.642018 5.716003 35 Cd 7.239692 11.814327 5.386591 10.639801 4.540228 36 Cd 7.474926 8.144944 5.341362 8.057391 4.566496 37 Se 5.075328 9.516895 7.626768 8.073908 6.413699 38 Se 5.332477 4.156652 7.552060 4.077187 6.387838 39 Cd 7.387182 11.945703 8.109093 10.540260 6.864358 40 Se 9.132625 13.750833 8.057204 12.439045 7.002454 41 Cd 7.651063 6.516830 8.055171 6.682312 6.848403 42 Se 9.382343 8.842301 8.015777 9.017504 7.016535 43 Cd 7.455835 10.065003 5.332354 9.878906 7.761503 44 Se 5.321911 7.169153 7.562386 6.973757 8.935883 45 Se 9.362667 11.440160 8.005567 11.427449 10.421914 46 Cd 7.633124 9.487718 8.049771 9.443570 10.037802 6 7 8 9 10 6 C 0.000000 7 Cd 10.135252 0.000000 8 C 1.521403 11.263798 0.000000 9 Cd 9.147387 4.391564 9.998472 0.000000 10 O 2.450608 12.298351 1.235994 11.202498 0.000000 11 H 1.093735 10.689674 2.117275 9.805019 2.684529 12 Se 4.852703 6.599420 5.498754 6.656036 6.328206 13 O 3.729709 9.693366 4.148936 7.209917 5.299405 14 Se 6.691828 4.755452 8.073470 6.655373 8.916226 15 O 2.779169 11.099859 3.147686 9.218922 3.998116 16 Se 5.241792 6.066491 6.310532 4.195648 7.509998 17 O 2.418502 11.151334 1.385952 9.424465 2.298398 18 Se 9.655626 5.217066 10.253103 6.861224 11.035928 19 H 3.749093 11.644723 3.956334 9.470457 4.735467 20 Se 8.593208 6.784979 8.824254 5.226245 9.782319 21 H 3.288404 11.977465 1.972907 10.148884 2.413166 22 Cd 5.921491 7.047506 6.173819 5.609268 7.148379 23 S 2.809735 8.014917 4.244191 7.206027 5.256439 24 Cd 7.379968 5.661411 8.069755 7.199067 8.766738 25 Se 10.610660 2.697182 11.926827 5.241568 12.977108 26 H 2.183290 8.614408 2.884878 7.124789 4.091880 27 Se 10.674804 2.699387 11.792502 6.872914 12.652683 28 Se 8.718446 6.883117 9.208635 2.711877 10.409209 29 H 1.097279 9.704807 2.114939 9.155371 2.787789 30 Se 9.784404 5.278038 10.833268 2.709376 12.046797 31 Cd 8.424151 4.014999 9.598634 7.204718 10.360566 32 Cd 8.313049 4.003481 9.726860 5.644490 10.718185 33 Cd 7.553659 5.673642 8.752301 3.986363 9.919544 34 Cd 6.070138 7.251028 6.571048 4.009539 7.787163 35 Cd 11.162919 4.552869 12.010696 7.819485 12.776063 36 Cd 9.221165 7.770839 9.394192 4.567399 10.468205 37 Se 8.073891 6.406203 8.976819 9.011513 9.484068 38 Se 5.024628 8.920499 4.941860 6.372790 6.010926 39 Cd 10.611283 6.868640 11.423048 10.105756 11.917883 40 Se 12.697324 7.012943 13.480330 10.482372 14.064995 41 Cd 7.601455 10.039455 7.296700 6.879307 8.236900 42 Se 10.035965 10.431201 9.819656 7.025533 10.767503 43 Cd 11.180136 4.554837 12.424844 4.576963 13.574268 44 Se 8.029530 6.402581 9.450781 6.379346 10.461720 45 Se 12.689326 7.006852 14.005339 7.030028 15.118649 46 Cd 10.598277 6.846948 11.976892 6.878754 13.028858 11 12 13 14 15 11 H 0.000000 12 Se 5.755672 0.000000 13 O 4.121798 6.085182 0.000000 14 Se 6.939406 4.781850 7.567459 0.000000 15 O 2.602300 6.884705 2.301120 8.050920 0.000000 16 Se 5.735875 4.667349 3.697638 4.687967 5.264972 17 O 3.196463 5.458921 3.567020 8.487199 3.240471 18 Se 10.529925 4.811351 10.205382 6.698206 11.471361 19 H 3.550214 7.703249 2.404386 8.788195 0.983680 20 Se 9.614699 4.842069 7.862220 8.135345 9.647233 21 H 3.976132 6.126824 4.298830 9.415031 3.935719 22 Cd 6.957812 2.700616 5.700323 6.694551 7.193624 23 S 2.950344 4.617151 3.454769 4.582154 3.469382 24 Cd 8.180568 2.700313 8.645037 4.958084 9.495770 25 Se 10.926369 8.133002 9.936952 4.802892 11.152518 26 H 3.090736 3.697115 2.617507 6.057380 3.267322 27 Se 11.207995 6.743677 11.127930 4.807432 12.189242 28 Se 9.477775 6.900502 6.173591 8.313687 8.433014 29 H 1.764973 4.177831 4.569579 6.130417 3.846112 30 Se 10.183673 8.309715 7.540795 6.905095 9.336922 31 Cd 8.870422 4.999277 9.509319 2.693235 10.185270 32 Cd 8.490666 6.703662 8.058220 2.695205 8.900764 33 Cd 7.797710 6.978908 5.701121 5.183414 7.112676 34 Cd 6.824619 5.187974 3.634375 7.010524 5.833599 35 Cd 11.873578 6.558639 11.870876 6.531680 12.994253 36 Cd 10.171995 6.629851 7.342987 9.360799 9.477211 37 Se 8.597551 4.498178 10.024295 4.470726 10.391329 38 Se 5.998582 4.530898 3.684871 7.980756 5.377256 39 Cd 11.195056 6.535822 12.336944 6.512127 12.905350 40 Se 13.357527 8.226335 13.968242 8.200008 14.831539 41 Cd 8.562587 6.559669 5.780106 10.140870 7.641087 42 Se 10.999034 8.271230 7.977576 11.591179 10.012384 43 Cd 11.466118 9.361465 9.588979 6.622753 11.057396 44 Se 7.963704 7.982930 7.116992 4.582207 7.778073 45 Se 12.777008 11.590106 10.996421 8.275719 12.212786 46 Cd 10.561018 10.138821 9.223521 6.584725 10.123376 16 17 18 19 20 16 Se 0.000000 17 O 6.036780 0.000000 18 Se 7.695952 10.029480 0.000000 19 H 5.667697 3.857564 12.193182 0.000000 20 Se 6.296266 8.042070 4.392643 10.122620 0.000000 21 H 6.928972 0.983845 10.566657 4.419192 8.414297 22 Cd 4.673548 5.501353 5.092066 7.778519 2.687481 23 S 3.081258 4.625950 8.886894 4.233021 8.144752 24 Cd 6.471403 8.111046 2.692074 10.321732 5.150523 25 Se 6.286219 11.950555 7.792554 11.600410 8.973584 26 H 3.521424 2.643111 8.251175 4.029871 6.652162 27 Se 7.720775 11.896706 4.609385 12.887793 7.792448 28 Se 4.553949 8.316166 7.877432 8.529043 4.640467 29 H 5.401897 3.053346 8.959988 4.822925 8.340768 30 Se 4.562044 10.418894 9.087644 9.445692 7.852269 31 Cd 6.494935 9.917954 4.900180 10.975759 7.705555 32 Cd 4.679562 9.941042 7.911627 9.415746 8.836110 33 Cd 2.705183 8.570942 9.023129 7.311376 8.047439 34 Cd 2.708891 5.744673 7.792759 6.035864 4.876556 35 Cd 8.855540 12.000980 2.753055 13.744321 6.888474 36 Cd 6.213353 8.367929 6.903467 9.695595 2.750912 37 Se 7.776824 9.417156 4.740656 11.296616 7.886491 38 Se 4.503295 3.838806 7.850181 5.729055 4.711346 39 Cd 9.817284 11.745750 4.539961 13.788838 8.663629 40 Se 11.159844 13.628790 4.660176 15.659713 9.047413 41 Cd 6.470719 6.029678 8.615564 7.777573 4.497987 42 Se 8.018095 8.572220 9.036363 10.083029 4.648858 43 Cd 6.219366 12.252300 9.472344 11.281862 9.462527 44 Se 4.503484 9.659467 10.175285 8.070057 10.146366 45 Se 8.024001 13.936760 12.047822 12.320516 12.047855 46 Cd 6.471740 12.064606 11.486089 10.278419 11.492559 21 22 23 24 25 21 H 0.000000 22 Cd 5.977991 0.000000 23 S 5.608139 5.781352 0.000000 24 Cd 8.719401 4.324350 6.817475 0.000000 25 Se 12.865859 8.804727 8.053272 7.694541 0.000000 26 H 3.577815 4.071344 2.491805 6.358576 9.308603 27 Se 12.694369 7.895650 8.882645 4.923256 4.407894 28 Se 8.861836 4.981692 7.406161 8.090622 7.864139 29 H 3.855366 5.673784 2.973021 6.558249 10.313543 30 Se 11.235350 7.744792 7.375391 9.042551 4.638690 31 Cd 10.742676 6.898942 6.814813 3.662835 5.130386 32 Cd 10.900632 7.863493 5.678543 6.901858 2.692640 33 Cd 9.473052 7.038245 4.946822 8.185447 4.834932 34 Cd 6.382043 3.687450 5.001531 7.112848 8.068013 35 Cd 12.651273 7.444606 9.955316 4.080758 6.905750 36 Cd 8.703144 4.109690 8.585575 7.538299 9.470668 37 Se 10.094786 6.814144 7.379106 2.766061 7.868432 38 Se 4.216523 2.775361 5.337725 6.843334 10.131878 39 Cd 12.358875 8.345651 9.878255 4.041101 8.667217 40 Se 14.220206 9.463995 11.782671 5.539921 9.063293 41 Cd 6.087371 4.062368 7.896031 8.361592 11.494460 42 Se 8.624965 5.577955 9.996298 9.514567 12.056594 43 Cd 13.144120 9.413918 8.519840 9.495131 2.750056 44 Se 10.628181 8.850370 5.229374 8.949331 4.712828 45 Se 14.854306 11.800264 9.913133 11.869309 4.646424 46 Cd 13.012693 10.695420 7.798277 10.756816 4.493235 26 27 28 29 30 26 H 0.000000 27 Se 9.513412 0.000000 28 Se 6.560087 9.106050 0.000000 29 H 2.492281 9.997975 8.940995 0.000000 30 Se 8.029640 7.882011 4.482773 9.933099 0.000000 31 Cd 7.633398 2.690018 9.056301 7.659597 8.092425 32 Cd 7.338850 5.149674 7.769134 8.034711 5.002577 33 Cd 6.120362 7.780524 5.267582 7.736385 2.677059 34 Cd 3.937338 9.073415 2.682572 6.380641 5.284735 35 Cd 9.951796 2.752799 9.541344 10.389691 9.535999 36 Cd 7.085752 9.482639 2.760037 9.289017 6.967817 37 Se 7.669814 4.754368 10.317465 7.093139 10.311972 38 Se 3.124358 10.170070 4.816376 5.303958 7.971581 39 Cd 10.021479 4.550953 11.607570 9.637108 11.604532 40 Se 11.807231 4.658195 12.129351 11.787943 12.125054 41 Cd 5.766104 11.491128 4.611889 7.895110 8.788508 42 Se 8.076507 12.056619 4.653126 10.265830 9.133305 43 Cd 9.683246 6.906207 6.976839 11.146342 2.762394 44 Se 7.246275 7.908482 7.961328 8.092429 4.817303 45 Se 11.441352 9.045623 9.134061 12.754601 4.653104 46 Cd 9.624729 8.648861 8.776923 10.686787 4.605719 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.350987 0.000000 33 Cd 7.099982 3.666690 0.000000 34 Cd 8.231494 7.068961 4.608026 0.000000 35 Cd 4.063093 7.485387 9.554210 9.584809 0.000000 36 Cd 9.505976 9.439847 7.601881 3.985305 9.102003 37 Se 2.768288 6.818098 9.107102 9.135269 4.529359 38 Se 8.947405 8.852490 6.993895 2.743744 10.097441 39 Cd 4.034170 8.371471 10.893016 10.919567 3.334923 40 Se 5.523030 9.500628 11.958688 11.987408 2.675324 41 Cd 10.763682 10.711279 8.547114 3.950567 11.086941 42 Se 11.879573 11.822770 9.617232 5.395678 11.467564 43 Cd 7.530842 4.128199 3.970801 7.624194 9.103683 44 Se 6.893646 2.781703 2.738088 6.991562 10.134954 45 Se 9.514882 5.585244 5.395297 9.629428 11.474925 46 Cd 8.385126 4.064999 3.947895 8.546912 11.108179 36 37 38 39 40 36 Cd 0.000000 37 Se 10.156996 0.000000 38 Se 4.538396 9.009624 0.000000 39 Cd 11.141293 2.641783 10.875217 0.000000 40 Se 11.482859 5.012402 12.167327 2.548594 0.000000 41 Cd 3.348481 10.869411 2.646412 12.344409 13.224875 42 Se 2.677124 12.194622 5.012004 13.260611 13.680446 43 Cd 9.143717 10.147172 10.139384 11.141306 11.485227 44 Se 10.134900 9.034741 8.981819 10.914741 12.209412 45 Se 11.536806 12.189522 12.206568 13.268250 13.690434 46 Cd 11.184537 10.878385 10.909716 12.368277 13.251150 41 42 43 44 45 41 Cd 0.000000 42 Se 2.548057 0.000000 43 Cd 11.195937 11.542652 0.000000 44 Se 10.907905 12.199139 4.546883 0.000000 45 Se 13.358307 13.780069 2.676142 5.016121 0.000000 46 Cd 12.468969 13.348561 3.347543 2.648313 2.547544 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 0.107256 -0.166355 2.855714 2 6 0 4.388684 1.261980 4.716684 3 34 0 -0.625812 0.062549 -3.262787 4 6 0 3.266532 0.236600 4.769754 5 48 0 0.210281 -2.365447 -2.434259 6 6 0 3.214736 -0.621825 6.047091 7 48 0 -2.922005 0.568829 -1.930757 8 6 0 4.465614 -1.439875 6.331285 9 48 0 1.221649 1.900146 -2.516901 10 8 0 4.678156 -2.076422 7.369223 11 1 0 3.030146 -0.003289 6.930039 12 34 0 0.961607 -2.701075 2.285595 13 8 0 4.892711 1.727765 3.686041 14 34 0 -2.527145 0.527190 2.808090 15 8 0 4.781766 1.672559 5.983822 16 34 0 1.817623 1.840855 1.635780 17 8 0 5.354962 -1.435518 5.268316 18 34 0 -1.347619 -4.392738 -1.581556 19 1 0 5.480375 2.362922 5.929320 20 34 0 2.798620 -3.071044 -2.179171 21 1 0 6.151683 -1.979766 5.460624 22 48 0 2.937301 -2.539318 0.451530 23 16 0 1.613976 1.213376 4.645589 24 48 0 -1.125090 -3.893386 1.054424 25 34 0 -3.705777 3.020345 -1.124184 26 1 0 3.363740 -0.387746 3.881506 27 34 0 -4.703734 -1.272887 -1.082101 28 34 0 3.890505 1.433796 -2.398562 29 1 0 2.384666 -1.335140 5.968447 30 34 0 0.631730 4.471082 -1.898029 31 48 0 -3.796951 -1.418719 1.446274 32 48 0 -2.754672 2.805149 1.385676 33 48 0 0.617401 4.098760 0.752973 34 48 0 3.981784 0.991115 0.245657 35 48 0 -4.036133 -3.843824 -1.804939 36 48 0 4.570034 -1.158699 -3.058117 37 34 0 -3.366739 -3.861963 2.674646 38 34 0 5.147398 -1.184905 1.443327 39 48 0 -4.922734 -5.274695 1.073994 40 34 0 -5.778671 -5.801542 -1.268042 41 48 0 6.769504 -1.681095 -0.587944 42 34 0 7.171259 -1.790135 -3.101765 43 48 0 -2.068439 5.042174 -2.015328 44 34 0 -1.340781 4.940360 2.471798 45 34 0 -2.825915 7.563963 -1.537261 46 48 0 -2.259832 6.800982 0.826505 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0095413 0.0092493 0.0066681 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5328.0439077550 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20160 LenP2D= 50210. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1384.39537479 A.U. after 15 cycles Convg = 0.9900D-08 -V/T = 2.1931 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20160 LenP2D= 50210. 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 -0.000081216 -0.000694201 0.002173004 2 6 -0.000652192 0.002639194 -0.002876104 3 34 -0.000200703 0.000030309 0.000516801 4 6 0.001058760 -0.001873743 -0.000984364 5 48 -0.000168809 -0.000077965 0.000198938 6 6 0.000003796 -0.001477014 -0.000810753 7 48 0.000233578 -0.000029711 0.000077972 8 6 -0.000535957 0.000609084 0.001381522 9 48 0.000306040 0.000093646 -0.000465168 10 8 0.000302703 0.000222017 -0.001158998 11 1 -0.000210296 0.000261452 0.000019307 12 34 0.000811897 -0.000254185 -0.000067210 13 8 0.000096821 -0.001268606 0.000693480 14 34 -0.000881166 0.000608719 -0.000204263 15 8 0.001125399 -0.000198628 0.002644380 16 34 -0.000228652 0.001383246 0.003544419 17 8 -0.000714949 -0.000493997 -0.000110683 18 34 0.000408501 0.000121878 -0.000088403 19 1 -0.000159215 -0.000188119 -0.000221753 20 34 0.000416237 -0.000003247 -0.000167433 21 1 0.000320028 -0.000075659 0.000082901 22 48 -0.000085234 -0.000192281 -0.000986372 23 16 -0.000664499 0.001310026 -0.000871742 24 48 -0.000105998 0.000187878 -0.000261425 25 34 -0.000315408 0.000261141 -0.000234679 26 1 -0.000088126 0.000048185 0.000075330 27 34 -0.000270697 0.000072771 0.000104122 28 34 -0.000394334 -0.000429064 0.000379701 29 1 -0.000410731 0.000570299 -0.000039120 30 34 -0.000493944 -0.000568978 0.000587908 31 48 0.000142044 0.000034732 -0.000207449 32 48 0.000310501 -0.000062529 -0.000652502 33 48 -0.000397389 0.000531803 -0.000447109 34 48 0.000396416 -0.000253840 -0.003731718 35 48 0.000023972 0.000170676 -0.000079099 36 48 -0.000415719 -0.000092576 -0.000222896 37 34 0.000081817 0.000075979 0.000238563 38 34 0.001461470 -0.001091852 0.001685527 39 48 -0.000052487 -0.000201120 -0.000026537 40 34 0.000081792 0.000076094 0.000060266 41 48 -0.000041392 0.000642150 0.000475903 42 34 0.000225994 -0.000158898 -0.000021209 43 48 0.000223404 -0.000395976 -0.000183650 44 34 -0.000503056 -0.000169723 0.000132230 45 34 -0.000254711 0.000101158 0.000004636 46 48 0.000295708 0.000199476 0.000043730 ------------------------------------------------------------------- Cartesian Forces: Max 0.003731718 RMS 0.000817128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005487349 RMS 0.000519348 Search for a local minimum. Step number 25 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 24 25 DE= -1.03D-03 DEPred=-6.60D-04 R= 1.56D+00 SS= 1.41D+00 RLast= 4.85D-01 DXNew= 2.3552D+00 1.4544D+00 Trust test= 1.56D+00 RLast= 4.85D-01 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 -1 1 0 -1 1 -1 1 1 0 -1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00009 0.00236 0.00328 0.00446 0.00582 Eigenvalues --- 0.00729 0.00759 0.00821 0.01111 0.01135 Eigenvalues --- 0.01142 0.01298 0.01388 0.01427 0.01563 Eigenvalues --- 0.01574 0.01625 0.02006 0.02111 0.02191 Eigenvalues --- 0.02370 0.02475 0.02819 0.03461 0.03815 Eigenvalues --- 0.03977 0.04103 0.04462 0.04479 0.04571 Eigenvalues --- 0.04679 0.04800 0.04846 0.04924 0.05315 Eigenvalues --- 0.05401 0.05435 0.05490 0.05719 0.05930 Eigenvalues --- 0.06574 0.07014 0.07079 0.07143 0.07214 Eigenvalues --- 0.07430 0.07530 0.07769 0.07888 0.08104 Eigenvalues --- 0.08162 0.08442 0.08479 0.08515 0.08633 Eigenvalues --- 0.08674 0.08733 0.08762 0.08826 0.08884 Eigenvalues --- 0.08948 0.08996 0.09069 0.09148 0.09255 Eigenvalues --- 0.09281 0.09323 0.09447 0.09531 0.09571 Eigenvalues --- 0.09637 0.09707 0.09771 0.09805 0.09906 Eigenvalues --- 0.10039 0.10112 0.10189 0.10225 0.10301 Eigenvalues --- 0.10651 0.10706 0.10887 0.10977 0.11176 Eigenvalues --- 0.11480 0.11670 0.11779 0.12103 0.12244 Eigenvalues --- 0.12278 0.12326 0.12880 0.13216 0.13302 Eigenvalues --- 0.13475 0.13721 0.14076 0.14767 0.14907 Eigenvalues --- 0.15163 0.15268 0.15549 0.15911 0.16086 Eigenvalues --- 0.16194 0.16465 0.16874 0.17889 0.17996 Eigenvalues --- 0.18128 0.19123 0.20588 0.22358 0.24596 Eigenvalues --- 0.25286 0.26110 0.26887 0.27292 0.28788 Eigenvalues --- 0.29044 0.37177 0.37244 0.37379 0.40191 Eigenvalues --- 0.40455 0.42151 0.55007 0.55418 0.56339 Eigenvalues --- 0.65552 0.75699 Eigenvalue 1 is 9.13D-05 Eigenvector: D53 D51 D52 D107 D14 1 0.31112 0.30895 0.30319 -0.20044 0.19276 D15 D104 D108 D6 D11 1 -0.18140 -0.17463 0.17248 -0.17162 0.16653 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-6.62661418D-04. Matrix for removal 1 Erem= -1384.39168724701 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Point # 5 is marked for removal RFO step: Lambda=-2.56948979D-03 EMin= 1.00000000D-04 Iteration 1 RMS(Cart)= 0.20416433 RMS(Int)= 0.01378041 Iteration 2 RMS(Cart)= 0.07157158 RMS(Int)= 0.00223820 Iteration 3 RMS(Cart)= 0.00346340 RMS(Int)= 0.00132966 Iteration 4 RMS(Cart)= 0.00000708 RMS(Int)= 0.00132966 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00132966 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.16824 0.00118 0.00000 -0.00213 -0.00214 5.16609 R2 5.14871 0.00047 0.00000 -0.01250 -0.01239 5.13632 R3 5.49078 -0.00014 0.00000 -0.00629 -0.00269 5.48809 R4 5.13279 0.00205 0.00000 -0.04427 -0.04427 5.08852 R5 2.87428 -0.00108 0.00000 -0.00536 -0.00536 2.86892 R6 2.33992 0.00139 0.00000 0.01184 0.01184 2.35176 R7 2.62443 -0.00261 0.00000 -0.01254 -0.01254 2.61189 R8 5.09900 0.00015 0.00000 0.00836 0.00786 5.10686 R9 5.10685 0.00010 0.00000 0.01108 0.01028 5.11714 R10 5.12190 0.00033 0.00000 0.02925 0.02869 5.15059 R11 2.90991 -0.00034 0.00000 -0.00316 -0.00316 2.90675 R12 3.63518 0.00131 0.00000 -0.00165 -0.00165 3.63353 R13 2.05993 -0.00001 0.00000 -0.00063 -0.00063 2.05930 R14 5.09318 0.00029 0.00000 0.00731 0.00706 5.10024 R15 5.09260 0.00019 0.00000 -0.00036 -0.00058 5.09202 R16 2.87503 -0.00068 0.00000 0.00139 0.00139 2.87643 R17 2.06686 0.00021 0.00000 0.00066 0.00066 2.06752 R18 2.07356 0.00026 0.00000 0.00204 0.00204 2.07560 R19 5.09693 0.00022 0.00000 -0.00003 -0.00033 5.09661 R20 5.10110 0.00015 0.00000 0.00941 0.00908 5.11019 R21 2.33569 0.00115 0.00000 -0.00023 -0.00023 2.33546 R22 2.61907 0.00040 0.00000 -0.00055 -0.00055 2.61852 R23 5.12471 0.00030 0.00000 0.01510 0.01304 5.13775 R24 5.11998 0.00036 0.00000 0.00732 0.00564 5.12562 R25 5.10342 0.00019 0.00000 0.00674 0.00491 5.10834 R26 5.10285 0.00014 0.00000 0.00057 0.00066 5.10351 R27 5.08948 -0.00005 0.00000 -0.00229 -0.00221 5.08727 R28 5.09320 -0.00020 0.00000 -0.00144 -0.00335 5.08985 R29 1.85889 0.00030 0.00000 0.00295 0.00295 1.86183 R30 5.11205 0.00009 0.00000 0.00071 0.00442 5.11648 R31 5.11906 0.00133 0.00000 0.01431 0.01814 5.13721 R32 1.85920 0.00023 0.00000 0.00157 0.00157 1.86076 R33 5.08728 0.00012 0.00000 -0.00256 -0.00266 5.08463 R34 5.20252 0.00012 0.00000 -0.01241 -0.01223 5.19029 R35 5.07860 0.00017 0.00000 -0.00271 -0.00318 5.07543 R36 5.19847 0.00035 0.00000 -0.00486 -0.00560 5.19287 R37 5.24467 -0.00074 0.00000 -0.01035 -0.01064 5.23403 R38 5.22710 0.00012 0.00000 0.00046 0.00011 5.22721 R39 5.08835 0.00002 0.00000 -0.00376 -0.00437 5.08399 R40 5.19685 0.00024 0.00000 -0.00406 -0.00451 5.19234 R41 5.08340 0.00012 0.00000 -0.00618 -0.00630 5.07710 R42 5.20204 0.00018 0.00000 -0.01088 -0.01074 5.19130 R43 5.06933 0.00136 0.00000 0.01155 0.01279 5.08212 R44 5.21571 0.00030 0.00000 -0.01383 -0.01455 5.20116 R45 5.05891 -0.00007 0.00000 -0.00907 -0.00772 5.05119 R46 5.22017 0.00002 0.00000 -0.01155 -0.01199 5.20818 R47 5.23131 0.00005 0.00000 0.00126 0.00096 5.23226 R48 5.25666 -0.00016 0.00000 -0.00347 -0.00416 5.25250 R49 5.17424 -0.00006 0.00000 -0.01287 -0.01172 5.16251 R50 5.18492 0.00025 0.00000 0.00438 0.00551 5.19043 R51 6.30209 -0.00019 0.00000 0.03519 0.03522 6.33731 R52 5.05563 0.00010 0.00000 0.00421 0.00421 5.05984 R53 6.32771 -0.00049 0.00000 0.03111 0.03068 6.35839 R54 5.05903 0.00028 0.00000 0.00584 0.00588 5.06491 R55 4.99225 -0.00013 0.00000 0.00176 0.00185 4.99410 R56 5.00099 -0.00076 0.00000 0.00162 0.00148 5.00247 R57 4.81614 0.00002 0.00000 0.00319 0.00326 4.81940 R58 4.81513 -0.00022 0.00000 0.00392 0.00386 4.81899 R59 5.05718 0.00024 0.00000 0.00571 0.00573 5.06291 R60 6.32594 -0.00007 0.00000 0.04080 0.04026 6.36620 R61 5.00459 -0.00023 0.00000 0.00528 0.00527 5.00985 R62 4.81416 -0.00001 0.00000 0.00433 0.00435 4.81851 A1 2.13450 0.00043 0.00000 0.03071 0.02826 2.16276 A2 1.94855 0.00007 0.00000 -0.02754 -0.02590 1.92265 A3 2.02069 0.00120 0.00000 0.01231 0.01054 2.03123 A4 1.96706 -0.00021 0.00000 -0.02149 -0.01927 1.94779 A5 2.00267 -0.00182 0.00000 0.00407 0.00282 2.00550 A6 1.15844 0.00023 0.00000 -0.04504 -0.04661 1.11182 A7 2.19315 -0.00003 0.00000 -0.01176 -0.01182 2.18133 A8 1.95658 0.00000 0.00000 0.01350 0.01345 1.97003 A9 2.13296 0.00004 0.00000 -0.00117 -0.00122 2.13174 A10 1.85512 -0.00002 0.00000 -0.02463 -0.02460 1.83052 A11 1.89058 -0.00012 0.00000 -0.00983 -0.01037 1.88021 A12 1.89283 0.00007 0.00000 -0.00595 -0.00684 1.88599 A13 2.01482 -0.00101 0.00000 0.01413 0.01417 2.02899 A14 1.86422 0.00047 0.00000 0.00851 0.00860 1.87282 A15 1.86701 -0.00005 0.00000 -0.01249 -0.01255 1.85446 A16 1.88359 -0.00027 0.00000 -0.02849 -0.02846 1.85513 A17 1.93868 0.00089 0.00000 0.00289 0.00295 1.94163 A18 1.89109 0.00000 0.00000 0.01682 0.01682 1.90791 A19 2.20791 0.00011 0.00000 0.00938 0.00918 2.21709 A20 2.16793 0.00008 0.00000 -0.00505 -0.00556 2.16237 A21 1.90528 -0.00019 0.00000 -0.00234 -0.00212 1.90316 A22 2.01202 -0.00042 0.00000 0.00428 0.00425 2.01627 A23 1.93913 0.00006 0.00000 0.00814 0.00809 1.94723 A24 1.90540 0.00003 0.00000 -0.01213 -0.01212 1.89327 A25 1.86716 0.00013 0.00000 0.00277 0.00271 1.86987 A26 1.86065 0.00050 0.00000 0.00582 0.00584 1.86649 A27 1.87321 -0.00027 0.00000 -0.00984 -0.00983 1.86338 A28 2.17073 0.00000 0.00000 -0.00425 -0.00503 2.16569 A29 2.19935 0.00000 0.00000 0.00773 0.00750 2.20685 A30 1.91167 0.00001 0.00000 -0.00156 -0.00119 1.91048 A31 2.18360 0.00024 0.00000 0.00430 0.00430 2.18791 A32 1.96344 -0.00043 0.00000 -0.00250 -0.00250 1.96094 A33 2.13570 0.00020 0.00000 -0.00176 -0.00176 2.13394 A34 2.17272 0.00011 0.00000 -0.00018 0.00007 2.17279 A35 2.16251 -0.00028 0.00000 -0.01412 -0.01341 2.14910 A36 1.94710 0.00016 0.00000 0.01200 0.00949 1.95660 A37 1.89082 0.00016 0.00000 -0.00711 -0.00839 1.88244 A38 1.83679 -0.00056 0.00000 -0.02617 -0.02484 1.81195 A39 1.85682 0.00022 0.00000 -0.01026 -0.01038 1.84644 A40 1.85542 -0.00030 0.00000 -0.01845 -0.01714 1.83828 A41 1.88178 -0.00011 0.00000 -0.01550 -0.01636 1.86541 A42 1.87969 0.00030 0.00000 0.00200 0.00187 1.88156 A43 1.93686 0.00027 0.00000 0.00164 0.00164 1.93850 A44 2.04029 0.00025 0.00000 0.04645 0.03849 2.07878 A45 2.05900 -0.00054 0.00000 0.05066 0.04163 2.10062 A46 2.03623 0.00094 0.00000 0.03478 0.02177 2.05800 A47 1.94764 0.00017 0.00000 -0.00001 -0.00001 1.94763 A48 1.69359 -0.00002 0.00000 -0.00335 -0.00372 1.68987 A49 1.97016 -0.00014 0.00000 -0.00443 -0.00441 1.96575 A50 1.69430 0.00009 0.00000 0.00327 0.00324 1.69754 A51 1.66133 0.00026 0.00000 -0.00836 -0.00836 1.65297 A52 1.98911 -0.00012 0.00000 -0.00118 -0.00080 1.98831 A53 1.71327 -0.00013 0.00000 0.01248 0.01164 1.72491 A54 2.23341 -0.00035 0.00000 0.01119 0.01141 2.24481 A55 1.94885 0.00051 0.00000 -0.00331 -0.00466 1.94419 A56 2.07997 -0.00018 0.00000 -0.00630 -0.00524 2.07472 A57 1.83501 0.00549 0.00000 -0.01935 -0.01935 1.81566 A58 2.20460 -0.00012 0.00000 0.00533 0.00562 2.21022 A59 1.93283 0.00033 0.00000 -0.01461 -0.01491 1.91791 A60 2.10443 -0.00020 0.00000 0.00809 0.00810 2.11252 A61 1.67444 0.00001 0.00000 -0.00638 -0.00654 1.66790 A62 1.98048 -0.00012 0.00000 -0.00473 -0.00414 1.97634 A63 1.72187 0.00016 0.00000 0.01677 0.01598 1.73785 A64 1.68101 0.00006 0.00000 -0.00585 -0.00623 1.67478 A65 1.97640 0.00000 0.00000 -0.00394 -0.00400 1.97239 A66 1.68547 -0.00009 0.00000 -0.00155 -0.00162 1.68385 A67 1.67587 0.00031 0.00000 -0.00867 -0.00974 1.66613 A68 1.97512 -0.00018 0.00000 -0.01166 -0.01181 1.96331 A69 1.64303 0.00011 0.00000 -0.01368 -0.01134 1.63169 A70 1.66633 -0.00012 0.00000 -0.03396 -0.03477 1.63156 A71 1.98155 0.00010 0.00000 0.00040 -0.00098 1.98057 A72 1.63641 -0.00033 0.00000 -0.02568 -0.02370 1.61271 A73 2.20809 -0.00024 0.00000 0.00179 0.00202 2.21010 A74 1.91776 0.00020 0.00000 -0.01895 -0.01923 1.89852 A75 2.11449 0.00003 0.00000 0.01462 0.01465 2.12913 A76 2.20099 -0.00011 0.00000 -0.00134 -0.00106 2.19993 A77 1.98208 0.00037 0.00000 0.00526 0.00405 1.98613 A78 2.07389 -0.00025 0.00000 -0.00381 -0.00291 2.07098 A79 2.02291 -0.00042 0.00000 -0.04713 -0.04429 1.97862 A80 1.94872 0.00012 0.00000 -0.01182 -0.01135 1.93737 A81 2.19286 0.00034 0.00000 0.04098 0.03828 2.23114 A82 2.01184 -0.00130 0.00000 -0.07869 -0.07510 1.93674 A83 1.94354 0.00171 0.00000 0.00986 0.00709 1.95063 A84 2.18413 -0.00077 0.00000 0.02092 0.01760 2.20174 A85 1.98421 0.00009 0.00000 0.00493 0.00474 1.98894 A86 1.67501 -0.00007 0.00000 -0.00553 -0.00556 1.66946 A87 2.06449 -0.00009 0.00000 -0.00485 -0.00482 2.05967 A88 1.68057 0.00007 0.00000 -0.00177 -0.00183 1.67875 A89 2.06323 0.00004 0.00000 -0.00536 -0.00533 2.05790 A90 2.00212 -0.00001 0.00000 0.01447 0.01400 2.01612 A91 1.64970 -0.00010 0.00000 -0.01883 -0.01826 1.63144 A92 2.05661 -0.00022 0.00000 -0.01467 -0.01442 2.04219 A93 1.70316 0.00024 0.00000 0.00863 0.00794 1.71109 A94 2.05405 0.00031 0.00000 -0.00388 -0.00384 2.05021 A95 1.44653 0.00014 0.00000 0.00943 0.00891 1.45544 A96 1.68741 0.00008 0.00000 -0.01003 -0.00992 1.67749 A97 1.68261 -0.00001 0.00000 -0.01262 -0.01250 1.67011 A98 1.46333 0.00006 0.00000 0.01165 0.01167 1.47500 A99 1.69342 0.00024 0.00000 -0.00456 -0.00535 1.68806 A100 1.64491 0.00068 0.00000 -0.01228 -0.01034 1.63458 A101 1.70825 0.00000 0.00000 0.00266 0.00261 1.71086 A102 2.61625 0.00005 0.00000 -0.00149 -0.00157 2.61468 A103 1.70556 -0.00010 0.00000 0.00022 0.00012 1.70569 A104 2.60982 0.00003 0.00000 -0.00358 -0.00370 2.60612 A105 2.00008 0.00006 0.00000 0.01439 0.01413 2.01421 A106 2.05599 -0.00023 0.00000 -0.01751 -0.01739 2.03860 A107 1.64801 -0.00021 0.00000 -0.01777 -0.01734 1.63067 A108 2.05319 0.00017 0.00000 -0.00383 -0.00388 2.04930 A109 1.69961 0.00017 0.00000 0.00377 0.00311 1.70273 A110 1.45299 -0.00011 0.00000 0.00196 0.00232 1.45531 A111 1.69141 0.00014 0.00000 -0.00796 -0.00869 1.68272 A112 1.64500 -0.00010 0.00000 -0.02084 -0.01934 1.62566 A113 1.70968 0.00001 0.00000 0.00295 0.00275 1.71242 A114 2.61391 0.00008 0.00000 -0.00172 -0.00186 2.61204 D1 2.26308 0.00027 0.00000 0.00793 0.00952 2.27261 D2 0.28256 0.00021 0.00000 0.03533 0.03627 0.31883 D3 -0.14391 -0.00002 0.00000 0.04398 0.04274 -0.10117 D4 -2.12443 -0.00008 0.00000 0.07138 0.06948 -2.05494 D5 -1.42341 -0.00063 0.00000 0.10274 0.10338 -1.32003 D6 2.87925 -0.00069 0.00000 0.13015 0.13013 3.00938 D7 -0.28832 -0.00025 0.00000 -0.03568 -0.03664 -0.32497 D8 -2.30000 -0.00039 0.00000 -0.02151 -0.02315 -2.32315 D9 2.11180 0.00015 0.00000 -0.07400 -0.07234 2.03946 D10 0.10012 0.00001 0.00000 -0.05984 -0.05885 0.04127 D11 -2.89014 -0.00021 0.00000 -0.13184 -0.13132 -3.02145 D12 1.38137 -0.00035 0.00000 -0.11768 -0.11782 1.26355 D13 2.52705 0.00057 0.00000 0.10656 0.10990 2.63695 D14 -0.03968 -0.00091 0.00000 -0.13656 -0.13797 -0.17765 D15 0.04680 0.00003 0.00000 0.11552 0.11719 0.16399 D16 -2.51993 -0.00144 0.00000 -0.12760 -0.13068 -2.65060 D17 -1.84153 0.00196 0.00000 0.11734 0.11998 -1.72155 D18 1.87493 0.00048 0.00000 -0.12578 -0.12789 1.74704 D19 0.26424 -0.00024 0.00000 0.01678 0.01787 0.28211 D20 2.90240 -0.00045 0.00000 0.11260 0.11106 3.01346 D21 -1.54461 -0.00001 0.00000 0.07041 0.07086 -1.47375 D22 2.70027 0.00016 0.00000 -0.02995 -0.02997 2.67030 D23 -1.48887 -0.00046 0.00000 -0.05119 -0.05113 -1.54000 D24 0.53318 -0.00026 0.00000 -0.03372 -0.03371 0.49947 D25 -0.47465 0.00056 0.00000 -0.01058 -0.01063 -0.48528 D26 1.61940 -0.00007 0.00000 -0.03181 -0.03179 1.58761 D27 -2.64174 0.00013 0.00000 -0.01435 -0.01437 -2.65611 D28 -3.09916 -0.00019 0.00000 -0.00172 -0.00177 -3.10093 D29 0.01044 0.00019 0.00000 0.01664 0.01670 0.02713 D30 0.51086 -0.00005 0.00000 0.03159 0.03155 0.54241 D31 -2.55431 -0.00019 0.00000 -0.00522 -0.00481 -2.55912 D32 2.54185 -0.00004 0.00000 0.00719 0.00668 2.54853 D33 -0.52331 -0.00018 0.00000 -0.02962 -0.02969 -0.55300 D34 2.55028 0.00005 0.00000 0.00458 0.00423 2.55450 D35 -0.52748 0.00003 0.00000 -0.03773 -0.03771 -0.56519 D36 0.52080 0.00017 0.00000 0.03164 0.03162 0.55242 D37 -2.55696 0.00015 0.00000 -0.01066 -0.01032 -2.56728 D38 0.58792 -0.00006 0.00000 0.04090 0.04095 0.62887 D39 -2.60170 -0.00038 0.00000 -0.02376 -0.02332 -2.62502 D40 2.59435 -0.00012 0.00000 0.00372 0.00359 2.59794 D41 -0.59526 -0.00044 0.00000 -0.06094 -0.06069 -0.65595 D42 -1.02906 0.00017 0.00000 -0.04983 -0.04989 -1.07895 D43 1.09853 0.00007 0.00000 -0.03644 -0.03647 1.06206 D44 -3.12212 -0.00021 0.00000 -0.05121 -0.05125 3.10982 D45 -3.11249 0.00041 0.00000 -0.04900 -0.04897 3.12172 D46 -0.98490 0.00031 0.00000 -0.03561 -0.03555 -1.02045 D47 1.07764 0.00003 0.00000 -0.05038 -0.05033 1.02731 D48 1.10007 0.00006 0.00000 -0.05362 -0.05364 1.04643 D49 -3.05552 -0.00004 0.00000 -0.04023 -0.04022 -3.09574 D50 -0.99299 -0.00032 0.00000 -0.05500 -0.05500 -1.04799 D51 2.35587 -0.00076 0.00000 -0.27938 -0.27933 2.07654 D52 -1.75080 -0.00185 0.00000 -0.27406 -0.27400 -2.02480 D53 0.34997 -0.00094 0.00000 -0.27738 -0.27749 0.07248 D54 -1.67944 -0.00003 0.00000 -0.02524 -0.02524 -1.70467 D55 0.07927 0.00003 0.00000 -0.02406 -0.02423 0.05504 D56 1.39526 0.00010 0.00000 0.00678 0.00648 1.40174 D57 -3.12922 0.00016 0.00000 0.00797 0.00749 -3.12173 D58 1.67747 0.00011 0.00000 0.02927 0.02867 1.70615 D59 -0.09100 0.00015 0.00000 0.01958 0.01985 -0.07114 D60 -1.39910 -0.00002 0.00000 -0.00253 -0.00252 -1.40161 D61 3.11562 0.00002 0.00000 -0.01222 -0.01134 3.10428 D62 2.99998 -0.00020 0.00000 0.03395 0.03395 3.03393 D63 -0.17305 0.00022 0.00000 0.03556 0.03556 -0.13749 D64 0.83412 -0.00008 0.00000 0.01825 0.01824 0.85237 D65 -2.33891 0.00034 0.00000 0.01986 0.01986 -2.31906 D66 -1.16574 -0.00007 0.00000 0.02547 0.02547 -1.14027 D67 1.94441 0.00036 0.00000 0.02708 0.02709 1.97149 D68 -1.67566 -0.00005 0.00000 -0.02458 -0.02410 -1.69976 D69 0.10685 0.00011 0.00000 -0.00992 -0.01028 0.09657 D70 1.41115 -0.00003 0.00000 0.01205 0.01200 1.42315 D71 -3.08952 0.00013 0.00000 0.02672 0.02582 -3.06370 D72 1.69806 -0.00003 0.00000 0.03084 0.03082 1.72888 D73 -0.04642 0.00005 0.00000 0.03596 0.03615 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-0.18053 -0.00004 0.00000 0.00969 0.00963 -0.17090 D93 -3.01553 -0.00007 0.00000 0.01306 0.01300 -3.00253 D94 -1.81845 0.00003 0.00000 0.01460 0.01476 -1.80369 D95 1.01246 0.00003 0.00000 0.00777 0.00799 1.02045 D96 0.19465 -0.00010 0.00000 -0.01138 -0.01139 0.18326 D97 3.02556 -0.00011 0.00000 -0.01821 -0.01816 3.00740 D98 1.83095 -0.00022 0.00000 -0.00985 -0.00857 1.82238 D99 -1.06182 -0.00024 0.00000 -0.00998 -0.00862 -1.07044 D100 -0.16468 0.00003 0.00000 0.01827 0.01828 -0.14640 D101 -3.05744 0.00001 0.00000 0.01814 0.01823 -3.03921 D102 -1.97751 -0.00034 0.00000 -0.09481 -0.09754 -2.07505 D103 0.69020 -0.00014 0.00000 -0.11489 -0.11518 0.57502 D104 0.59678 0.00063 0.00000 0.15031 0.15072 0.74750 D105 -3.01870 0.00083 0.00000 0.13023 0.13309 -2.88561 D106 1.96616 0.00078 0.00000 0.09810 0.10340 2.06956 D107 -0.65585 0.00158 0.00000 0.16800 0.16975 -0.48610 D108 -0.60190 -0.00046 0.00000 -0.14825 -0.14694 -0.74884 D109 3.05927 0.00034 0.00000 -0.07835 -0.08059 2.97868 D110 -0.48606 -0.00023 0.00000 -0.00671 -0.00655 -0.49261 D111 2.32154 -0.00011 0.00000 -0.01398 -0.01390 2.30764 D112 -2.47943 -0.00010 0.00000 -0.00215 -0.00192 -2.48135 D113 0.32817 0.00002 0.00000 -0.00942 -0.00928 0.31889 D114 -0.71793 0.00001 0.00000 0.00749 0.00767 -0.71026 D115 -2.45567 -0.00005 0.00000 0.01112 0.01144 -2.44423 D116 3.02894 -0.00007 0.00000 0.01751 0.01783 3.04677 D117 1.04032 -0.00001 0.00000 0.00436 0.00411 1.04443 D118 -0.69742 -0.00006 0.00000 0.00799 0.00788 -0.68955 D119 -1.49600 -0.00008 0.00000 0.01438 0.01427 -1.48173 D120 0.52783 -0.00021 0.00000 0.00630 0.00625 0.53407 D121 -2.37581 -0.00017 0.00000 -0.00188 -0.00151 -2.37732 D122 2.53768 -0.00030 0.00000 0.00550 0.00564 2.54332 D123 -0.36595 -0.00025 0.00000 -0.00268 -0.00212 -0.36807 D124 0.70980 0.00022 0.00000 -0.00147 -0.00140 0.70840 D125 2.46374 0.00043 0.00000 0.00144 0.00073 2.46447 D126 -3.03864 0.00046 0.00000 -0.00897 -0.00922 -3.04786 D127 -1.02547 0.00001 0.00000 0.00220 0.00260 -1.02286 D128 0.72847 0.00023 0.00000 0.00510 0.00473 0.73320 D129 1.50928 0.00026 0.00000 -0.00531 -0.00522 1.50406 D130 -1.64961 0.00091 0.00000 -0.03057 -0.02872 -1.67832 D131 3.00100 0.00024 0.00000 -0.01996 -0.02011 2.98089 D132 1.29067 0.00077 0.00000 -0.02164 -0.02006 1.27061 D133 -0.34191 0.00011 0.00000 -0.01102 -0.01145 -0.35337 D134 1.54558 0.00007 0.00000 0.02041 0.02025 1.56583 D135 -3.06806 0.00006 0.00000 0.00976 0.00959 -3.05847 D136 -1.30965 0.00004 0.00000 0.02380 0.02358 -1.28607 D137 0.35989 0.00003 0.00000 0.01315 0.01292 0.37281 D138 -0.52368 0.00000 0.00000 -0.01676 -0.01651 -0.54020 D139 2.35731 0.00010 0.00000 -0.01545 -0.01556 2.34175 D140 -2.52893 0.00009 0.00000 -0.01363 -0.01375 -2.54268 D141 0.35206 0.00019 0.00000 -0.01232 -0.01280 0.33926 D142 -0.72360 -0.00010 0.00000 0.00454 0.00438 -0.71922 D143 3.03069 -0.00017 0.00000 0.01639 0.01652 3.04720 D144 -2.47245 -0.00021 0.00000 0.00655 0.00718 -2.46527 D145 1.02839 -0.00005 0.00000 0.00420 0.00356 1.03195 D146 -1.50051 -0.00011 0.00000 0.01604 0.01570 -1.48481 D147 -0.72046 -0.00015 0.00000 0.00620 0.00636 -0.71410 D148 0.47436 0.00012 0.00000 0.00448 0.00427 0.47864 D149 -2.32463 0.00010 0.00000 0.01768 0.01760 -2.30703 D150 2.47019 0.00011 0.00000 -0.00084 -0.00117 2.46902 D151 -0.32880 0.00010 0.00000 0.01235 0.01215 -0.31665 D152 0.70375 0.00000 0.00000 -0.01288 -0.01303 0.69072 D153 2.43791 -0.00003 0.00000 -0.01892 -0.01917 2.41874 D154 -3.04265 0.00003 0.00000 -0.02271 -0.02300 -3.06565 D155 -1.03783 -0.00002 0.00000 -0.00496 -0.00467 -1.04250 D156 0.69633 -0.00005 0.00000 -0.01099 -0.01082 0.68551 D157 1.49896 0.00001 0.00000 -0.01478 -0.01464 1.48432 D158 -0.28691 0.00005 0.00000 0.06603 0.06384 -0.22307 D159 2.25365 -0.00008 0.00000 -0.02521 -0.02445 2.22920 D160 -2.27386 0.00017 0.00000 0.08095 0.07849 -2.19537 D161 0.26670 0.00004 0.00000 -0.01029 -0.00980 0.25690 D162 -0.65031 -0.00042 0.00000 0.01281 0.01236 -0.63795 D163 -2.37047 -0.00042 0.00000 0.02676 0.02607 -2.34439 D164 3.09719 -0.00047 0.00000 0.02426 0.02404 3.12123 D165 1.06634 -0.00005 0.00000 -0.00434 -0.00469 1.06165 D166 -0.65382 -0.00005 0.00000 0.00961 0.00903 -0.64479 D167 -1.46934 -0.00010 0.00000 0.00711 0.00699 -1.46235 D168 0.29881 -0.00008 0.00000 -0.05810 -0.05663 0.24218 D169 -2.29369 -0.00020 0.00000 -0.01329 -0.01388 -2.30757 D170 2.29019 -0.00004 0.00000 -0.06504 -0.06347 2.22672 D171 -0.30231 -0.00015 0.00000 -0.02023 -0.02072 -0.32303 D172 0.65684 -0.00014 0.00000 -0.03095 -0.03084 0.62600 D173 -3.09641 -0.00023 0.00000 -0.04783 -0.04798 3.13879 D174 2.37299 -0.00027 0.00000 -0.04614 -0.04597 2.32701 D175 -1.04724 0.00014 0.00000 0.01780 0.01785 -1.02939 D176 1.48270 0.00005 0.00000 0.00091 0.00071 1.48341 D177 0.66891 0.00000 0.00000 0.00260 0.00272 0.67163 D178 -1.53268 0.00008 0.00000 -0.01313 -0.01292 -1.54561 D179 3.07556 -0.00001 0.00000 -0.00535 -0.00511 3.07045 D180 1.31771 0.00002 0.00000 -0.02176 -0.02155 1.29616 D181 -0.35724 -0.00007 0.00000 -0.01398 -0.01374 -0.37098 D182 1.63470 0.00007 0.00000 0.04260 0.04114 1.67584 D183 -3.01680 -0.00006 0.00000 0.02259 0.02277 -2.99402 D184 -1.27779 0.00004 0.00000 0.04222 0.04090 -1.23689 D185 0.35390 -0.00010 0.00000 0.02221 0.02253 0.37643 D186 -1.30284 0.00041 0.00000 0.06671 0.06373 -1.23911 D187 -2.98657 0.00025 0.00000 0.07231 0.07023 -2.91634 D188 1.30924 0.00037 0.00000 0.01320 0.01258 1.32182 D189 -0.37449 0.00022 0.00000 0.01880 0.01907 -0.35542 D190 1.28543 -0.00128 0.00000 -0.10237 -0.09993 1.18550 D191 2.97183 -0.00110 0.00000 -0.10502 -0.10367 2.86817 D192 -1.27490 -0.00032 0.00000 0.01199 0.01262 -1.26228 D193 0.41151 -0.00014 0.00000 0.00934 0.00888 0.42039 D194 1.00039 0.00005 0.00000 0.00240 0.00230 1.00269 D195 -1.00154 -0.00003 0.00000 -0.00140 -0.00130 -1.00284 D196 -1.01621 -0.00017 0.00000 -0.01044 -0.01072 -1.02693 D197 1.00308 -0.00016 0.00000 0.00213 0.00129 1.00437 D198 -0.73145 -0.00011 0.00000 -0.00480 -0.00462 -0.73607 D199 -0.73620 -0.00009 0.00000 -0.00906 -0.00885 -0.74505 D200 0.72668 0.00004 0.00000 0.00241 0.00218 0.72886 D201 0.72193 0.00006 0.00000 -0.00185 -0.00205 0.71989 D202 0.73892 0.00014 0.00000 0.01489 0.01480 0.75372 D203 0.79253 0.00008 0.00000 0.03030 0.03032 0.82286 D204 -0.73250 -0.00002 0.00000 0.00484 0.00453 -0.72797 D205 -0.67889 -0.00007 0.00000 0.02025 0.02005 -0.65884 D206 1.01390 0.00003 0.00000 0.00501 0.00541 1.01931 D207 -1.00247 -0.00002 0.00000 -0.00701 -0.00630 -1.00877 D208 -0.74555 -0.00010 0.00000 -0.01716 -0.01716 -0.76271 D209 -0.79714 0.00003 0.00000 -0.01720 -0.01752 -0.81466 D210 0.71532 -0.00021 0.00000 -0.01804 -0.01741 0.69791 D211 0.66373 -0.00008 0.00000 -0.01808 -0.01777 0.64596 Item Value Threshold Converged? Maximum Force 0.005487 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 2.061828 0.001800 NO RMS Displacement 0.266127 0.001200 NO Predicted change in Energy=-2.216027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.544461 1.681564 -4.214363 2 6 0 -4.903779 -1.900231 -7.180787 3 34 0 -4.727485 -0.759838 1.430028 4 6 0 -4.298039 -0.508553 -7.147086 5 48 0 -2.210412 -0.384577 0.520821 6 6 0 -3.854435 0.073347 -8.500093 7 48 0 -5.897569 1.676487 1.263306 8 6 0 -2.761719 -0.702978 -9.221341 9 48 0 -5.998455 -2.428452 -0.310410 10 8 0 -2.346905 -0.462996 -10.360517 11 1 0 -4.695685 0.165504 -9.193510 12 34 0 -1.844420 1.358128 -3.933801 13 8 0 -4.881239 -2.711219 -6.237086 14 34 0 -5.963198 3.678596 -3.036776 15 8 0 -5.517201 -2.190163 -8.384946 16 34 0 -5.890883 -0.879183 -3.961474 17 8 0 -2.231743 -1.716761 -8.439402 18 34 0 -0.726330 1.860435 0.724881 19 1 0 -5.932400 -3.083417 -8.364883 20 34 0 -0.812460 -2.241791 -0.841992 21 1 0 -1.524544 -2.209515 -8.915475 22 48 0 -1.384029 -1.218593 -3.258580 23 16 0 -5.641890 0.683694 -6.461738 24 48 0 -1.245440 2.811693 -1.737909 25 34 0 -8.505962 2.065032 0.698358 26 1 0 -3.465699 -0.555117 -6.445261 27 34 0 -4.677556 4.069305 1.577403 28 34 0 -4.806787 -4.501652 -1.604058 29 1 0 -3.468992 1.088189 -8.332990 30 34 0 -8.673591 -2.352261 -0.751689 31 48 0 -4.396321 4.585203 -1.044242 32 48 0 -8.136702 2.542436 -1.923398 33 48 0 -8.425377 -0.946354 -3.011469 34 48 0 -4.456230 -3.187992 -3.924393 35 48 0 -1.997779 3.842955 2.137944 36 48 0 -2.107543 -4.652925 -1.087764 37 34 0 -1.995064 5.446693 -2.120355 38 34 0 -2.095427 -2.942290 -5.306552 39 48 0 -1.000010 6.355185 0.153123 40 34 0 -0.633267 6.086207 2.662561 41 48 0 -1.050472 -5.131167 -4.246118 42 34 0 -0.741392 -6.657787 -2.226985 43 48 0 -9.940630 -0.272944 0.539383 44 34 0 -9.809371 1.288510 -3.755195 45 34 0 -12.589206 -0.044850 0.206210 46 48 0 -11.790898 0.802446 -2.062379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.664551 0.000000 3 Se 6.152486 8.687791 0.000000 4 C 3.668542 1.518165 8.591534 0.000000 5 Cd 5.669099 8.298565 2.702432 7.947978 0.000000 6 C 4.629253 2.595516 10.003186 1.538187 9.180926 7 Cd 5.642320 9.224057 2.707872 8.835587 4.288868 8 C 5.825293 3.191504 10.831396 2.588554 9.762942 9 Cd 5.852108 6.977063 2.725576 7.301888 4.383793 10 O 6.870487 4.325960 12.032133 3.759672 10.882476 11 H 5.207035 2.891646 10.663809 2.190964 10.042280 12 Se 2.733779 5.524445 6.447364 4.453083 4.797356 13 O 4.847820 1.244500 7.913038 2.453561 7.629933 14 Se 2.718026 7.029829 6.417088 6.099149 6.576418 15 O 5.773236 1.382153 9.950035 2.417946 9.669937 16 Se 2.904174 3.518648 5.516887 3.580871 5.820779 17 O 5.894763 2.959315 10.224974 2.720189 9.058739 18 Se 6.245498 9.700168 4.834491 8.963095 2.698929 19 H 6.469794 1.964708 10.138596 3.283914 10.004632 20 Se 6.379140 7.552209 4.762949 7.409966 2.694582 21 H 6.808880 3.811040 10.926566 3.703072 9.635585 22 Cd 4.394628 5.313847 5.776868 4.910814 3.957570 23 S 2.692729 2.781817 8.074645 1.922782 7.853176 24 Cd 4.277097 8.075307 5.909001 7.042840 4.031026 25 Se 6.322607 9.527852 4.774109 9.267198 6.757666 26 H 3.338170 2.101999 7.978358 1.089732 7.080334 27 Se 6.266066 10.601530 4.831649 9.859895 5.200022 28 Se 6.716745 6.154405 4.818002 6.850462 5.310987 29 H 4.297885 3.509535 10.015764 2.154825 9.063279 30 Se 6.731387 7.466533 4.781993 7.965289 6.874864 31 Cd 4.301480 8.942904 5.899250 7.949888 5.650339 32 Cd 4.346702 7.604553 5.811475 7.164551 7.047164 33 Cd 4.838844 5.540283 5.782395 5.859174 7.170666 34 Cd 4.878979 3.530259 5.885519 4.194064 5.715134 35 Cd 7.176977 11.325535 5.397976 10.508977 4.531261 36 Cd 7.472612 7.247150 5.325364 7.660906 4.562557 37 Se 5.006046 9.383277 7.654566 8.126296 6.405146 38 Se 5.345154 3.533480 7.554624 3.763262 6.365013 39 Cd 7.313057 11.712281 8.133148 10.548979 6.857453 40 Se 9.054855 13.375798 8.071561 12.375403 6.996105 41 Cd 7.656518 5.822302 8.052800 6.350659 6.826367 42 Se 9.378581 8.031186 8.003030 8.641193 7.004401 43 Cd 7.452304 9.360499 5.311044 9.538142 7.731046 44 Se 5.299491 6.779940 7.543729 6.716334 8.878497 45 Se 9.340229 10.820163 7.988466 11.091863 10.389117 46 Cd 7.610173 8.996387 8.033022 9.149639 9.993381 6 7 8 9 10 6 C 0.000000 7 Cd 10.102892 0.000000 8 C 1.522139 11.199251 0.000000 9 Cd 8.827612 4.397418 9.636307 0.000000 10 O 2.453871 12.340902 1.235873 10.872050 0.000000 11 H 1.094085 10.633559 2.120203 9.345334 2.696977 12 Se 5.151879 6.598430 5.748711 6.687537 6.698632 13 O 3.732203 8.748758 4.175066 6.037683 5.336669 14 Se 6.876957 4.743780 8.227788 6.688075 9.157922 15 O 2.810966 10.401174 3.240981 8.092374 4.115430 16 Se 5.064928 5.816341 6.122819 3.967628 7.326713 17 O 2.416879 10.913063 1.385663 8.987498 2.296927 18 Se 9.903478 5.202446 10.470970 6.874713 11.441618 19 H 3.781717 10.740574 4.056258 8.081329 4.868771 20 Se 8.559205 6.755998 8.739625 5.216508 9.804129 21 H 3.288220 11.740185 1.973274 9.701080 2.411380 22 Cd 5.936790 7.014341 6.141532 5.607886 7.206633 23 S 2.778923 7.792773 4.222991 6.903001 5.231854 24 Cd 7.748067 5.651397 8.405580 7.217203 9.289036 25 Se 10.498334 2.697007 11.792313 5.243720 12.908277 26 H 2.183671 8.385467 2.867764 6.896422 4.073010 27 Se 10.872035 2.704195 11.960686 6.894161 12.980278 28 Se 8.330240 6.897897 8.754156 2.718778 9.951751 29 H 1.098359 9.916298 2.120773 9.117386 2.788569 30 Se 9.441695 5.291249 10.459703 2.712359 11.658724 31 Cd 8.731563 4.004891 9.874296 7.231645 10.792469 32 Cd 8.227219 3.989820 9.627208 5.646553 10.664865 33 Cd 7.215143 5.616299 8.408256 3.922026 9.549343 34 Cd 5.651153 7.256227 6.091332 4.002028 7.300585 35 Cd 11.437874 4.546090 12.258975 7.831372 13.224017 36 Cd 8.962807 7.742950 9.065600 4.548819 10.178249 37 Se 8.545828 6.394776 9.424979 9.017813 10.146354 38 Se 4.731478 8.885517 4.558951 6.360746 5.634953 39 Cd 11.067402 6.863585 11.865996 10.116896 12.603108 40 Se 13.081868 7.008311 13.851010 10.493961 14.677506 41 Cd 7.283233 10.009608 6.876778 6.875827 7.801182 42 Se 9.713449 10.403288 9.405451 7.014075 10.349273 43 Cd 10.902927 4.546503 12.124085 4.572648 13.285653 44 Se 7.710509 6.374800 9.138609 6.340776 10.118619 45 Se 12.333284 6.989882 13.634197 7.027550 14.721931 46 Cd 10.245155 6.823156 11.620805 6.860066 12.635246 11 12 13 14 15 11 H 0.000000 12 Se 6.100541 0.000000 13 O 4.129213 5.575570 0.000000 14 Se 7.200956 4.811814 7.227887 0.000000 15 O 2.622561 6.774392 2.299837 7.952620 0.000000 16 Se 5.467546 4.623871 3.090977 4.651198 4.628758 17 O 3.191021 5.468584 3.585941 8.498353 3.319836 18 Se 10.816794 4.817235 9.307645 6.699296 11.061136 19 H 3.573734 7.488217 2.402289 8.608978 0.985239 20 Se 9.519578 4.856299 6.773652 8.148507 8.890074 21 H 3.971669 6.135754 4.323526 9.430302 4.027796 22 Cd 6.935862 2.703216 4.830104 6.708237 6.656327 23 S 2.937073 4.611519 3.486329 4.561035 3.460250 24 Cd 8.630904 2.700661 7.997761 4.969489 9.351450 25 Se 10.769190 8.144492 9.167964 4.797965 10.466412 26 H 3.095970 3.549153 2.587637 5.981605 3.262577 27 Se 11.456551 6.763912 10.348103 4.805849 11.795522 28 Se 8.910357 6.967090 4.967509 8.384893 7.199175 29 H 1.759721 4.697336 4.563195 6.401652 3.865934 30 Se 9.665775 8.398238 6.678350 6.995647 8.261700 31 Cd 9.275447 5.027500 8.968753 2.692068 10.052257 32 Cd 8.387189 6.710970 7.537031 2.693434 8.426796 33 Cd 7.305097 7.033514 5.106883 5.239573 6.235286 34 Cd 6.250349 5.242980 2.399270 7.085820 4.692319 35 Cd 12.214916 6.562314 11.018741 6.521448 12.629966 36 Cd 9.778489 6.655969 6.162721 9.385040 8.422578 37 Se 9.231134 4.475226 9.582745 4.439830 10.486759 38 Se 5.614995 4.521177 2.946191 7.996728 4.663769 39 Cd 11.803801 6.510495 11.751527 6.478644 12.896767 40 Se 13.860894 8.205706 13.215282 8.166224 14.642354 41 Cd 8.112890 6.545139 4.949231 10.159199 6.762475 42 Se 10.522652 8.269510 6.985317 11.608783 8.982678 43 Cd 11.064849 9.392464 8.801315 6.650078 10.143278 44 Se 7.548920 7.967258 6.814991 4.584940 7.208223 45 Se 12.276263 11.599933 10.394148 8.263472 11.332412 46 Cd 10.079720 10.136243 8.804397 6.571436 9.396267 16 17 18 19 20 16 Se 0.000000 17 O 5.843173 0.000000 18 Se 7.492665 9.952220 0.000000 19 H 4.924467 3.945651 11.583119 0.000000 20 Se 6.113775 7.746655 4.392126 9.138709 0.000000 21 H 6.736231 0.984673 10.494670 4.527256 8.104890 22 Cd 4.573947 5.273301 5.077493 7.087988 2.685800 23 S 2.959037 4.615457 8.786065 4.230542 7.966392 24 Cd 6.336162 8.147988 2.690669 10.031785 5.150519 25 Se 6.100908 11.711808 7.782367 10.736484 8.950496 26 H 3.486507 2.616995 8.046737 4.020182 6.425043 27 Se 7.525880 11.823576 4.606310 12.311992 7.786038 28 Se 4.455890 7.817186 7.908871 6.999082 4.652136 29 H 5.370871 3.067548 9.495450 4.844759 8.617481 30 Se 4.496237 10.049985 9.115154 8.124620 7.862426 31 Cd 6.372086 9.954323 4.901326 10.712565 7.713159 32 Cd 4.572192 9.770753 7.898868 8.831869 8.814919 33 Cd 2.707523 8.271462 9.006314 6.280208 8.021302 34 Cd 2.718492 5.243870 7.811178 4.680595 4.865547 35 Cd 8.640472 11.951796 2.746583 13.182005 6.878164 36 Cd 6.067371 7.917264 6.900528 8.369549 2.747947 37 Se 7.654008 9.555180 4.750400 11.280937 7.883246 38 Se 4.524503 3.366786 7.830630 4.908734 4.697765 39 Cd 9.653322 11.853479 4.539227 13.637159 8.656410 40 Se 10.956142 13.663639 4.649776 15.289452 9.037122 41 Cd 6.449028 5.535088 8.584777 6.707512 4.471378 42 Se 7.932085 8.076448 9.015201 8.797527 4.628637 43 Cd 6.084874 11.921834 9.459865 10.161231 9.439706 44 Se 4.482856 9.401803 10.143955 7.442707 10.094266 45 Se 7.933047 13.594812 12.026094 11.269853 12.025681 46 Cd 6.422198 11.763939 11.459181 9.441583 11.457872 21 22 23 24 25 21 H 0.000000 22 Cd 5.744748 0.000000 23 S 5.598573 5.657588 0.000000 24 Cd 8.764011 4.309856 6.794978 0.000000 25 Se 12.626866 8.784161 7.834410 7.694679 0.000000 26 H 3.550644 3.863740 2.504143 6.198720 9.126923 27 Se 12.627968 7.886439 8.776110 4.934805 4.409821 28 Se 8.335696 5.023066 7.154178 8.135486 7.880758 29 H 3.872340 5.951298 2.895978 7.170059 10.387037 30 Se 10.852495 7.791497 7.142331 9.100356 4.652226 31 Cd 10.787567 6.903712 6.791353 3.681652 5.126116 32 Cd 10.732699 7.843892 5.502322 6.899014 2.690329 33 Cd 9.169206 7.050940 4.723263 8.203436 4.778887 34 Cd 5.870528 3.709482 4.778479 7.147454 8.084826 35 Cd 12.610885 7.424179 9.859767 4.080655 6.898540 36 Cd 8.220900 4.126809 8.357674 7.542310 9.447801 37 Se 10.247564 6.789327 7.404938 2.766121 7.859553 38 Se 3.726552 2.769731 5.201886 6.823930 10.110746 39 Cd 12.484738 8.315606 9.872651 4.023999 8.662679 40 Se 14.271101 9.433115 11.727161 5.519179 9.055787 41 Cd 5.528444 4.049041 7.733221 8.331756 11.481179 42 Se 8.070710 5.573330 9.790064 9.495490 12.038843 43 Cd 12.805278 9.409261 8.271035 9.503019 2.747668 44 Se 10.368367 8.804464 5.005904 8.929191 4.704891 45 Se 14.502332 11.787214 9.656992 11.858349 4.622412 46 Cd 12.705702 10.668571 7.561664 10.740067 4.472874 26 27 28 29 30 26 H 0.000000 27 Se 9.339006 0.000000 28 Se 6.388342 9.143288 0.000000 29 H 2.502795 10.419385 8.849550 0.000000 30 Se 7.922666 7.913879 4.505396 9.818384 0.000000 31 Cd 7.513984 2.686684 9.113332 8.137253 8.155307 32 Cd 7.201414 5.152924 7.798044 8.061341 5.061542 33 Cd 6.045031 7.762780 5.264517 7.551404 2.672974 34 Cd 3.777295 9.109726 2.689340 6.220618 5.343279 35 Cd 9.755472 2.747115 9.566900 10.926740 9.554954 36 Cd 6.880363 9.475515 2.752337 9.343834 6.965558 37 Se 7.542501 4.771412 10.350939 7.730838 10.358555 38 Se 2.978741 10.159660 4.846809 5.224056 8.022915 39 Cd 9.867653 4.558307 11.638305 10.288403 11.641398 40 Se 11.622491 4.647767 12.154221 12.406598 12.145438 41 Cd 5.622258 11.476839 4.635372 7.825097 8.834326 42 Se 7.903056 12.043142 4.643748 10.233437 9.145154 43 Cd 9.528358 6.901635 6.988036 11.065884 2.756050 44 Se 7.132853 7.906008 7.948536 7.822835 4.854509 45 Se 11.302248 9.022231 9.149109 12.545119 4.644755 46 Cd 9.505870 8.632498 8.781875 10.423835 4.624682 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.351581 0.000000 33 Cd 7.120491 3.665909 0.000000 34 Cd 8.289838 7.098427 4.648924 0.000000 35 Cd 4.053424 7.474772 9.527222 9.603651 0.000000 36 Cd 9.517532 9.424557 7.573264 3.963435 9.088302 37 Se 2.768794 6.796559 9.111205 9.158039 4.550285 38 Se 8.951232 8.833174 7.022780 2.746657 10.073212 39 Cd 4.012661 8.353524 10.884079 10.938181 3.353558 40 Se 5.491264 9.481080 11.931828 12.000574 2.677554 41 Cd 10.763576 10.700181 8.568911 3.934288 11.053891 42 Se 11.881171 11.807916 9.606222 5.359169 11.441010 43 Cd 7.539816 4.152808 3.918932 7.648623 9.087624 44 Se 6.893370 2.779503 2.731884 6.980245 10.113123 45 Se 9.493386 5.572617 5.338880 9.648135 11.446612 46 Cd 8.368131 4.049695 3.909707 8.555001 11.081181 36 37 38 39 40 36 Cd 0.000000 37 Se 10.152891 0.000000 38 Se 4.552427 8.974239 0.000000 39 Cd 11.133055 2.642762 10.837482 0.000000 40 Se 11.470283 5.013956 12.130888 2.550319 0.000000 41 Cd 3.364716 10.830617 2.647194 12.300088 13.180797 42 Se 2.680236 12.169697 5.012192 13.231373 13.650229 43 Cd 9.120805 10.144973 10.141380 11.136246 11.470558 44 Se 10.086328 9.001477 8.933718 10.888112 12.182216 45 Se 11.522759 12.157540 12.202667 13.239060 13.658989 46 Cd 11.156985 10.841160 10.888061 12.336313 13.218771 41 42 43 44 45 41 Cd 0.000000 42 Se 2.550098 0.000000 43 Cd 11.204386 11.534513 0.000000 44 Se 10.870676 12.153490 4.571518 0.000000 45 Se 13.372966 13.784849 2.679176 5.019767 0.000000 46 Cd 12.463276 13.333183 3.368846 2.651100 2.549843 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.002180 -0.192186 2.868365 2 6 0 4.392175 1.053816 3.814492 3 34 0 -0.570105 0.090616 -3.251322 4 6 0 3.301303 0.187389 4.417921 5 48 0 0.041999 -2.385712 -2.358984 6 6 0 3.521469 -0.270918 5.869645 7 48 0 -2.827467 0.771428 -1.919639 8 6 0 4.748127 -1.141201 6.103792 9 48 0 1.420172 1.774666 -2.456631 10 8 0 5.157084 -1.518756 7.207237 11 1 0 3.594731 0.580091 6.553339 12 34 0 0.693680 -2.789798 2.376694 13 8 0 4.654802 1.127663 2.600262 14 34 0 -2.558842 0.728920 2.816339 15 8 0 5.078875 1.790110 4.761414 16 34 0 1.811120 1.608162 1.488177 17 8 0 5.363837 -1.513686 4.919640 18 34 0 -1.684649 -4.289343 -1.534913 19 1 0 5.754248 2.369315 4.338224 20 34 0 2.560459 -3.301525 -2.077171 21 1 0 6.153721 -2.078202 5.083917 22 48 0 2.690633 -2.782299 0.554745 23 16 0 1.682310 1.224669 4.419430 24 48 0 -1.460338 -3.804371 1.102166 25 34 0 -3.428129 3.285424 -1.149653 26 1 0 3.183058 -0.664348 3.748535 27 34 0 -4.786313 -0.909883 -1.114167 28 34 0 4.050435 1.098279 -2.330257 29 1 0 2.648077 -0.857072 6.185876 30 34 0 1.017194 4.406738 -1.940205 31 48 0 -3.950573 -1.112705 1.431156 32 48 0 -2.541323 3.003978 1.374676 33 48 0 0.911202 4.038753 0.705195 34 48 0 4.072888 0.652133 0.321723 35 48 0 -4.308741 -3.525078 -1.806501 36 48 0 4.487961 -1.547689 -2.948953 37 34 0 -3.702753 -3.559522 2.703120 38 34 0 4.985397 -1.614791 1.575718 39 48 0 -5.343256 -4.860486 1.090535 40 34 0 -6.207668 -5.332512 -1.261935 41 48 0 6.587468 -2.280399 -0.423775 42 34 0 7.022792 -2.418340 -2.932652 43 48 0 -1.632439 5.155857 -2.058858 44 34 0 -0.947024 5.006265 2.458508 45 34 0 -2.211225 7.725174 -1.567331 46 48 0 -1.720478 6.928421 0.804599 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0097364 0.0093749 0.0066654 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5400.5206499834 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20335 LenP2D= 51064. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1384.39188847 A.U. after 16 cycles Convg = 0.9007D-08 -V/T = 2.1929 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20335 LenP2D= 51064. 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 0.001158815 0.000388605 0.004339107 2 6 -0.000231536 0.006136141 -0.012154188 3 34 -0.000383302 0.000589995 -0.000575306 4 6 0.000230179 -0.002759344 -0.000949349 5 48 -0.000162462 -0.000772939 0.000692757 6 6 0.001932944 -0.002436766 -0.001908717 7 48 0.000540990 -0.000700778 0.000825275 8 6 0.000421890 0.000981469 0.001360148 9 48 0.001457685 0.000134922 -0.000016699 10 8 -0.000609170 0.000580315 -0.001721596 11 1 -0.000761276 -0.000202945 0.000677570 12 34 0.000287772 0.000229098 0.000010166 13 8 -0.011986623 -0.004908968 -0.009819611 14 34 -0.001094344 0.001203165 -0.000401451 15 8 0.002754304 -0.001748867 0.008163467 16 34 -0.005673123 0.004870747 0.015614701 17 8 -0.001752635 -0.000667519 -0.001563057 18 34 0.000360135 -0.000298548 -0.000387858 19 1 -0.000163962 0.000310286 -0.001308882 20 34 0.000402609 0.000896242 0.000580354 21 1 0.000381154 0.000336644 0.000978556 22 48 0.000145224 -0.001522816 -0.002063692 23 16 -0.002225521 0.002181228 -0.004715135 24 48 -0.000323612 0.000209902 -0.000488209 25 34 -0.000125351 0.000527063 -0.000167848 26 1 0.000401694 0.001595710 0.000096930 27 34 -0.000916363 -0.000271239 0.000007401 28 34 -0.001334476 0.000255225 0.000027855 29 1 -0.000182033 -0.000512486 -0.000562550 30 34 -0.000824521 -0.000843998 0.000541202 31 48 0.000428876 0.000132014 -0.000457993 32 48 0.000726667 -0.000158493 -0.000746336 33 48 0.000343366 0.001019003 -0.000211976 34 48 0.001655385 -0.001523341 -0.003381081 35 48 0.000535392 0.000942480 -0.000100654 36 48 0.000214304 -0.000775491 -0.000967057 37 34 0.000250010 0.000438257 0.000840160 38 34 0.015644513 -0.005229739 0.008762422 39 48 -0.000080317 -0.000410184 0.000386851 40 34 0.000055821 0.000123926 -0.000129912 41 48 0.000412784 0.002252315 0.000780539 42 34 0.000078432 -0.000380445 0.000224867 43 48 -0.000465317 -0.000252344 -0.000440000 44 34 -0.001588503 -0.000276865 0.000085396 45 34 -0.000231021 0.000170863 -0.000389306 46 48 0.000294523 0.000148500 0.000632740 ------------------------------------------------------------------- Cartesian Forces: Max 0.015644513 RMS 0.003098443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.097999428 RMS 0.007209067 Search for a local minimum. Step number 26 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 26 25 DE= 3.49D-03 DEPred=-2.22D-03 R=-1.57D+00 Trust test=-1.57D+00 RLast= 8.50D-01 DXMaxT set to 7.27D-01 ITU= -1 1 1 1 1 -1 1 0 -1 1 -1 1 1 0 -1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.45502. Iteration 1 RMS(Cart)= 0.11994317 RMS(Int)= 0.00387004 Iteration 2 RMS(Cart)= 0.00772980 RMS(Int)= 0.00032047 Iteration 3 RMS(Cart)= 0.00004121 RMS(Int)= 0.00032021 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16609 0.00683 0.00098 0.00000 0.00100 5.16709 R2 5.13632 0.00213 0.00564 0.00000 0.00563 5.14196 R3 5.48809 0.00165 0.00122 0.00000 0.00039 5.48849 R4 5.08852 0.02477 0.02015 0.00000 0.02015 5.10867 R5 2.86892 0.00437 0.00244 0.00000 0.00244 2.87135 R6 2.35176 -0.00447 -0.00539 0.00000 -0.00539 2.34638 R7 2.61189 -0.00682 0.00570 0.00000 0.00570 2.61759 R8 5.10686 -0.00186 -0.00358 0.00000 -0.00346 5.10339 R9 5.11714 -0.00142 -0.00468 0.00000 -0.00450 5.11264 R10 5.15059 -0.00165 -0.01306 0.00000 -0.01291 5.13768 R11 2.90675 0.00153 0.00144 0.00000 0.00144 2.90819 R12 3.63353 0.00201 0.00075 0.00000 0.00075 3.63428 R13 2.05930 0.00030 0.00029 0.00000 0.00029 2.05958 R14 5.10024 -0.00232 -0.00321 0.00000 -0.00316 5.09708 R15 5.09202 -0.00192 0.00026 0.00000 0.00030 5.09232 R16 2.87643 -0.00130 -0.00063 0.00000 -0.00063 2.87579 R17 2.06752 0.00014 -0.00030 0.00000 -0.00030 2.06722 R18 2.07560 -0.00062 -0.00093 0.00000 -0.00093 2.07467 R19 5.09661 -0.00060 0.00015 0.00000 0.00020 5.09681 R20 5.11019 -0.00109 -0.00413 0.00000 -0.00406 5.10612 R21 2.33546 0.00150 0.00010 0.00000 0.00010 2.33557 R22 2.61852 -0.00062 0.00025 0.00000 0.00025 2.61877 R23 5.13775 0.00053 -0.00593 0.00000 -0.00543 5.13232 R24 5.12562 0.00152 -0.00256 0.00000 -0.00215 5.12346 R25 5.10834 0.00227 -0.00224 0.00000 -0.00180 5.10654 R26 5.10351 0.00247 -0.00030 0.00000 -0.00032 5.10319 R27 5.08727 -0.00028 0.00100 0.00000 0.00098 5.08825 R28 5.08985 0.00233 0.00152 0.00000 0.00199 5.09184 R29 1.86183 -0.00024 -0.00134 0.00000 -0.00134 1.86049 R30 5.11648 -0.00180 -0.00201 0.00000 -0.00290 5.11358 R31 5.13721 0.01440 -0.00826 0.00000 -0.00916 5.12804 R32 1.86076 -0.00037 -0.00071 0.00000 -0.00071 1.86005 R33 5.08463 0.00000 0.00121 0.00000 0.00123 5.08585 R34 5.19029 -0.00008 0.00557 0.00000 0.00552 5.19581 R35 5.07543 0.00216 0.00145 0.00000 0.00157 5.07699 R36 5.19287 0.00008 0.00255 0.00000 0.00271 5.19558 R37 5.23403 -0.00709 0.00484 0.00000 0.00490 5.23893 R38 5.22721 0.00134 -0.00005 0.00000 0.00002 5.22724 R39 5.08399 0.00219 0.00199 0.00000 0.00214 5.08613 R40 5.19234 0.00001 0.00205 0.00000 0.00215 5.19449 R41 5.07710 -0.00043 0.00287 0.00000 0.00289 5.07999 R42 5.19130 0.00024 0.00489 0.00000 0.00485 5.19614 R43 5.08212 0.00516 -0.00582 0.00000 -0.00611 5.07601 R44 5.20116 0.00215 0.00662 0.00000 0.00679 5.20796 R45 5.05119 -0.00230 0.00351 0.00000 0.00321 5.05440 R46 5.20818 0.00037 0.00545 0.00000 0.00556 5.21374 R47 5.23226 -0.00041 -0.00043 0.00000 -0.00037 5.23189 R48 5.25250 0.00028 0.00189 0.00000 0.00205 5.25455 R49 5.16251 0.00071 0.00533 0.00000 0.00506 5.16757 R50 5.19043 0.00873 -0.00251 0.00000 -0.00277 5.18766 R51 6.33731 -0.00121 -0.01602 0.00000 -0.01603 6.32127 R52 5.05984 0.00016 -0.00192 0.00000 -0.00192 5.05793 R53 6.35839 -0.00149 -0.01396 0.00000 -0.01387 6.34452 R54 5.06491 0.00061 -0.00268 0.00000 -0.00269 5.06223 R55 4.99410 -0.00027 -0.00084 0.00000 -0.00086 4.99323 R56 5.00247 -0.00420 -0.00067 0.00000 -0.00065 5.00182 R57 4.81940 -0.00023 -0.00148 0.00000 -0.00150 4.81791 R58 4.81899 -0.00140 -0.00175 0.00000 -0.00174 4.81724 R59 5.06291 0.00034 -0.00261 0.00000 -0.00261 5.06029 R60 6.36620 -0.00020 -0.01832 0.00000 -0.01820 6.34800 R61 5.00985 -0.00052 -0.00240 0.00000 -0.00240 5.00745 R62 4.81851 -0.00056 -0.00198 0.00000 -0.00199 4.81652 A1 2.16276 -0.00282 -0.01286 0.00000 -0.01231 2.15045 A2 1.92265 -0.00033 0.01179 0.00000 0.01142 1.93407 A3 2.03123 0.02341 -0.00479 0.00000 -0.00435 2.02688 A4 1.94779 -0.00309 0.00877 0.00000 0.00826 1.95605 A5 2.00550 -0.02648 -0.00129 0.00000 -0.00097 2.00453 A6 1.11182 0.02253 0.02121 0.00000 0.02156 1.13338 A7 2.18133 0.02127 0.00538 0.00000 0.00539 2.18672 A8 1.97003 -0.00793 -0.00612 0.00000 -0.00610 1.96392 A9 2.13174 -0.01337 0.00056 0.00000 0.00057 2.13231 A10 1.83052 0.00019 0.01119 0.00000 0.01117 1.84170 A11 1.88021 -0.00078 0.00472 0.00000 0.00486 1.88507 A12 1.88599 -0.00004 0.00311 0.00000 0.00334 1.88933 A13 2.02899 -0.01840 -0.00645 0.00000 -0.00646 2.02253 A14 1.87282 -0.00058 -0.00391 0.00000 -0.00393 1.86889 A15 1.85446 0.01533 0.00571 0.00000 0.00572 1.86019 A16 1.85513 0.00420 0.01295 0.00000 0.01294 1.86807 A17 1.94163 -0.00047 -0.00134 0.00000 -0.00136 1.94027 A18 1.90791 0.00030 -0.00766 0.00000 -0.00766 1.90026 A19 2.21709 0.00045 -0.00417 0.00000 -0.00411 2.21298 A20 2.16237 0.00219 0.00253 0.00000 0.00266 2.16503 A21 1.90316 -0.00262 0.00096 0.00000 0.00090 1.90406 A22 2.01627 0.00348 -0.00193 0.00000 -0.00193 2.01434 A23 1.94723 -0.00175 -0.00368 0.00000 -0.00367 1.94355 A24 1.89327 -0.00053 0.00551 0.00000 0.00551 1.89879 A25 1.86987 -0.00100 -0.00123 0.00000 -0.00122 1.86865 A26 1.86649 -0.00082 -0.00266 0.00000 -0.00266 1.86383 A27 1.86338 0.00048 0.00447 0.00000 0.00447 1.86785 A28 2.16569 0.00110 0.00229 0.00000 0.00248 2.16817 A29 2.20685 -0.00040 -0.00341 0.00000 -0.00334 2.20350 A30 1.91048 -0.00070 0.00054 0.00000 0.00044 1.91092 A31 2.18791 -0.00083 -0.00196 0.00000 -0.00196 2.18595 A32 1.96094 -0.00060 0.00114 0.00000 0.00114 1.96208 A33 2.13394 0.00146 0.00080 0.00000 0.00080 2.13474 A34 2.17279 -0.00108 -0.00003 0.00000 -0.00011 2.17268 A35 2.14910 -0.00186 0.00610 0.00000 0.00592 2.15502 A36 1.95660 0.00285 -0.00432 0.00000 -0.00368 1.95292 A37 1.88244 0.00432 0.00382 0.00000 0.00412 1.88656 A38 1.81195 0.00072 0.01130 0.00000 0.01102 1.82296 A39 1.84644 -0.00394 0.00472 0.00000 0.00474 1.85118 A40 1.83828 0.00310 0.00780 0.00000 0.00751 1.84579 A41 1.86541 0.00059 0.00745 0.00000 0.00765 1.87307 A42 1.88156 -0.00171 -0.00085 0.00000 -0.00083 1.88073 A43 1.93850 0.00247 -0.00075 0.00000 -0.00075 1.93776 A44 2.07878 0.00331 -0.01751 0.00000 -0.01558 2.06320 A45 2.10062 -0.00605 -0.01894 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1.32182 0.00170 -0.00572 0.00000 -0.00557 1.31624 D189 -0.35542 0.00023 -0.00868 0.00000 -0.00875 -0.36417 D190 1.18550 -0.00410 0.04547 0.00000 0.04495 1.23044 D191 2.86817 -0.00192 0.04717 0.00000 0.04691 2.91507 D192 -1.26228 -0.00291 -0.00574 0.00000 -0.00589 -1.26817 D193 0.42039 -0.00073 -0.00404 0.00000 -0.00393 0.41646 D194 1.00269 -0.00032 -0.00105 0.00000 -0.00103 1.00167 D195 -1.00284 0.00014 0.00059 0.00000 0.00057 -1.00227 D196 -1.02693 0.00013 0.00488 0.00000 0.00494 -1.02199 D197 1.00437 -0.00153 -0.00059 0.00000 -0.00039 1.00398 D198 -0.73607 -0.00019 0.00210 0.00000 0.00206 -0.73401 D199 -0.74505 -0.00031 0.00403 0.00000 0.00398 -0.74107 D200 0.72886 0.00024 -0.00099 0.00000 -0.00094 0.72792 D201 0.71989 0.00012 0.00093 0.00000 0.00098 0.72086 D202 0.75372 -0.00013 -0.00674 0.00000 -0.00671 0.74701 D203 0.82286 0.00042 -0.01380 0.00000 -0.01380 0.80906 D204 -0.72797 0.00008 -0.00206 0.00000 -0.00198 -0.72996 D205 -0.65884 0.00064 -0.00912 0.00000 -0.00907 -0.66791 D206 1.01931 -0.00053 -0.00246 0.00000 -0.00256 1.01676 D207 -1.00877 0.00027 0.00287 0.00000 0.00271 -1.00606 D208 -0.76271 0.00007 0.00781 0.00000 0.00781 -0.75490 D209 -0.81466 0.00011 0.00797 0.00000 0.00804 -0.80662 D210 0.69791 -0.00085 0.00792 0.00000 0.00778 0.70569 D211 0.64596 -0.00081 0.00809 0.00000 0.00801 0.65397 Item Value Threshold Converged? Maximum Force 0.097999 0.000450 NO RMS Force 0.007209 0.000300 NO Maximum Displacement 0.985771 0.001800 NO RMS Displacement 0.122930 0.001200 NO Predicted change in Energy=-6.719513D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.602467 1.569224 -4.215201 2 6 0 -4.961948 -1.888667 -7.479679 3 34 0 -4.700902 -0.706552 1.507095 4 6 0 -4.315514 -0.536041 -7.232144 5 48 0 -2.191243 -0.362873 0.570757 6 6 0 -3.741148 0.171098 -8.472474 7 48 0 -5.885589 1.717753 1.309759 8 6 0 -2.641034 -0.584241 -9.203980 9 48 0 -5.991967 -2.423307 -0.159480 10 8 0 -2.140782 -0.247756 -10.282889 11 1 0 -4.523669 0.388048 -9.205459 12 34 0 -1.900384 1.262309 -3.930627 13 8 0 -5.062242 -2.799798 -6.642139 14 34 0 -6.003362 3.591553 -3.052636 15 8 0 -5.471991 -2.006294 -8.762145 16 34 0 -5.963071 -0.984680 -3.966664 17 8 0 -2.212466 -1.701585 -8.505196 18 34 0 -0.715898 1.891800 0.693229 19 1 0 -5.918172 -2.875057 -8.886531 20 34 0 -0.808982 -2.249200 -0.768179 21 1 0 -1.495885 -2.176046 -8.985026 22 48 0 -1.418186 -1.295622 -3.204884 23 16 0 -5.674430 0.615044 -6.506217 24 48 0 -1.272188 2.778622 -1.786141 25 34 0 -8.500308 2.088431 0.761786 26 1 0 -3.545720 -0.692803 -6.476704 27 34 0 -4.662483 4.116748 1.533086 28 34 0 -4.812122 -4.515888 -1.426447 29 1 0 -3.313628 1.134183 -8.164242 30 34 0 -8.665524 -2.349591 -0.603739 31 48 0 -4.413026 4.558378 -1.106842 32 48 0 -8.166823 2.496621 -1.877558 33 48 0 -8.453618 -1.009689 -2.908868 34 48 0 -4.498537 -3.261632 -3.780949 35 48 0 -1.973706 3.911675 2.070831 36 48 0 -2.103536 -4.668556 -0.941248 37 34 0 -2.022461 5.406012 -2.216731 38 34 0 -2.155193 -3.075282 -5.198728 39 48 0 -1.004887 6.372174 0.022209 40 34 0 -0.606971 6.166263 2.532059 41 48 0 -1.104703 -5.239712 -4.095309 42 34 0 -0.760143 -6.708786 -2.040705 43 48 0 -9.935209 -0.254125 0.664710 44 34 0 -9.871684 1.206159 -3.655152 45 34 0 -12.589331 -0.055140 0.370402 46 48 0 -11.825869 0.744829 -1.926011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.768967 0.000000 3 Se 6.159020 9.067946 0.000000 4 C 3.690045 1.519455 8.749395 0.000000 5 Cd 5.696701 8.649530 2.700599 8.088745 0.000000 6 C 4.563004 2.592031 10.063956 1.538948 9.190613 7 Cd 5.673945 9.545344 2.705491 8.972672 4.303873 8 C 5.776897 3.171968 10.908031 2.587343 9.787584 9 Cd 5.858318 7.411619 2.718744 7.509650 4.384534 10 O 6.795450 4.302272 12.073460 3.757607 10.854373 11 H 5.128748 2.890300 10.769790 2.188890 10.078616 12 Se 2.734307 5.647795 6.425585 4.468437 4.794609 13 O 5.018941 1.241649 8.421536 2.455667 8.136775 14 Se 2.721007 7.121521 6.400099 6.111805 6.580176 15 O 5.849367 1.385172 10.379846 2.416606 10.028320 16 Se 2.904382 3.763072 5.624275 3.684981 5.933087 17 O 5.900368 2.940465 10.364766 2.720655 9.174177 18 Se 6.269144 9.955767 4.826393 9.036769 2.697257 19 H 6.580580 1.966358 10.686984 3.282758 10.470977 20 Se 6.391624 7.900718 4.764837 7.550731 2.694740 21 H 6.813893 3.789755 11.068702 3.703042 9.751108 22 Cd 4.400878 5.584247 5.772865 5.018994 3.965236 23 S 2.703390 2.779177 8.179704 1.923179 7.948112 24 Cd 4.295781 8.234943 5.894737 7.064544 4.033438 25 Se 6.342959 9.811169 4.775239 9.396982 6.771240 26 H 3.368661 2.107545 8.066950 1.089884 7.184022 27 Se 6.287789 10.834418 4.823523 9.929658 5.205777 28 Se 6.696992 6.600481 4.809271 7.056339 5.301450 29 H 4.176756 3.510442 9.942213 2.159220 8.933148 30 Se 6.701358 7.823521 4.782618 8.133099 6.873341 31 Cd 4.316576 9.081781 5.885154 7.967555 5.654147 32 Cd 4.362255 7.802930 5.807651 7.259560 7.062472 33 Cd 4.815461 5.818649 5.803060 6.003246 7.193296 34 Cd 4.851448 3.972453 5.876462 4.401487 5.715222 35 Cd 7.204975 11.566581 5.392905 10.574101 4.535340 36 Cd 7.474846 7.658288 5.332745 7.845119 4.564291 37 Se 5.036989 9.463168 7.642275 8.106816 6.409260 38 Se 5.341152 3.806397 7.553779 3.905062 6.375376 39 Cd 7.346194 11.839685 8.122425 10.550324 6.860701 40 Se 9.089680 13.567704 8.065135 12.410231 6.999017 41 Cd 7.655739 6.128768 8.054137 6.501812 6.836395 42 Se 9.381755 8.394709 8.008950 8.814447 7.009878 43 Cd 7.454950 9.681742 5.320928 9.696430 7.745300 44 Se 5.311320 6.950573 7.552764 6.833825 8.905579 45 Se 9.351808 11.097863 7.996482 11.246600 10.404570 46 Cd 7.622175 9.213682 8.041012 9.284455 10.014333 6 7 8 9 10 6 C 0.000000 7 Cd 10.133255 0.000000 8 C 1.521804 11.241220 0.000000 9 Cd 8.994610 4.395265 9.819058 0.000000 10 O 2.452388 12.340028 1.235928 11.047536 0.000000 11 H 1.093926 10.686101 2.118883 9.585893 2.691329 12 Se 5.020710 6.599314 5.636182 6.674307 6.533706 13 O 3.731171 9.182529 4.163408 6.559802 5.320047 14 Se 6.796453 4.749262 8.159751 6.674506 9.051871 15 O 2.796563 10.746294 3.198714 8.628448 4.062274 16 Se 5.155104 5.928725 6.214963 4.070029 7.419410 17 O 2.417618 11.023477 1.385794 9.190021 2.297596 18 Se 9.804237 5.209234 10.382276 6.869073 11.273116 19 H 3.766954 11.182991 4.011016 8.739047 4.808451 20 Se 8.591368 6.769526 8.791544 5.221510 9.813724 21 H 3.288312 11.849632 1.973107 9.907883 2.412187 22 Cd 5.940953 7.029944 6.163649 5.609423 7.191545 23 S 2.792998 7.896204 4.232930 7.043684 5.243504 24 Cd 7.589598 5.656281 8.258748 7.209883 9.061354 25 Se 10.563964 2.697115 11.865528 5.243690 12.957089 26 H 2.183487 8.480258 2.875461 6.991858 4.081539 27 Se 10.794825 2.702045 11.894122 6.885102 12.846210 28 Se 8.530025 6.891838 8.981174 2.715904 10.187716 29 H 1.097868 9.834238 2.118116 9.159992 2.788186 30 Se 9.618750 5.285149 10.647774 2.711219 11.860687 31 Cd 8.599545 4.009683 9.754492 7.220421 10.604802 32 Cd 8.275722 3.996205 9.680005 5.646900 10.700203 33 Cd 7.386160 5.641855 8.578786 3.951858 9.736972 34 Cd 5.862395 7.254895 6.326769 4.006016 7.544380 35 Cd 11.325947 4.549215 12.156478 7.826411 13.036225 36 Cd 9.100735 7.756023 9.232728 4.557653 10.334946 37 Se 8.336219 6.400246 9.224284 9.015958 9.850989 38 Se 4.875617 8.902215 4.741662 6.367097 5.817542 39 Cd 10.867388 6.866053 11.670100 10.112590 12.300763 40 Se 12.917617 7.010498 13.690921 10.489198 14.412324 41 Cd 7.442263 10.023869 7.080412 6.878098 8.017433 42 Se 9.878605 10.416447 9.610426 7.019709 10.563364 43 Cd 11.046962 4.550144 12.276197 4.575347 13.438863 44 Se 7.865203 6.387567 9.288559 6.359634 10.286282 45 Se 12.511514 6.997549 13.817284 7.029523 14.923199 46 Cd 10.418640 6.834011 11.793916 6.869653 12.830570 11 12 13 14 15 11 H 0.000000 12 Se 5.955653 0.000000 13 O 4.125897 5.818106 0.000000 14 Se 7.092896 4.799029 7.390508 0.000000 15 O 2.613181 6.839862 2.300428 8.013535 0.000000 16 Se 5.603680 4.642810 3.356235 4.666795 4.927626 17 O 3.193523 5.459738 3.577467 8.492267 3.283805 18 Se 10.711882 4.814490 9.731877 6.699100 11.279169 19 H 3.562893 7.604039 2.403242 8.709687 0.984530 20 Se 9.588622 4.850045 7.273018 8.143386 9.257762 21 H 3.973744 6.126406 4.312434 9.422091 3.985964 22 Cd 6.963165 2.702264 5.230336 6.703096 6.915312 23 S 2.943074 4.614763 3.471944 4.571108 3.464334 24 Cd 8.445901 2.700492 8.310475 4.964763 9.444491 25 Se 10.865124 8.140038 9.514893 4.800409 10.800127 26 H 3.093659 3.607229 2.601275 6.009988 3.264815 27 Se 11.368325 6.754937 10.716003 4.806520 12.005779 28 Se 9.200262 6.938062 5.496451 8.354290 7.781128 29 H 1.762116 4.465105 4.566252 6.277090 3.857281 30 Se 9.931728 8.359494 7.046176 6.955674 8.767901 31 Cd 9.109966 5.015098 9.230587 2.692588 10.140019 32 Cd 8.450845 6.708716 7.771210 2.694485 8.656552 33 Cd 7.552829 7.010767 5.351938 5.214965 6.644108 34 Cd 6.538050 5.219085 2.952535 7.054154 5.228365 35 Cd 12.086066 6.560642 11.423606 6.526141 12.830189 36 Cd 9.986163 6.644758 6.689272 9.375287 8.921914 37 Se 8.959818 4.485825 9.806112 4.454051 10.473013 38 Se 5.801570 4.526334 3.257339 7.991295 4.984157 39 Cd 11.547357 6.522082 12.041625 6.493941 12.935170 40 Se 13.656413 8.215108 13.579602 8.181625 14.765438 41 Cd 8.335145 6.552595 5.301098 10.152599 7.162929 42 Se 10.763961 8.271052 7.413598 11.602255 9.460057 43 Cd 11.274635 9.379505 9.144195 6.638323 10.576200 44 Se 7.750902 7.976256 6.935454 4.584435 7.467164 45 Se 12.527906 11.596901 10.647344 8.269858 11.741676 46 Cd 10.316965 10.139109 8.975126 6.578352 9.730014 16 17 18 19 20 16 Se 0.000000 17 O 5.931211 0.000000 18 Se 7.584298 9.988150 0.000000 19 H 5.270734 3.905728 11.897831 0.000000 20 Se 6.196286 7.882327 4.392295 9.612656 0.000000 21 H 6.823420 0.984296 10.527316 4.478274 8.245833 22 Cd 4.618763 5.374848 5.084108 7.417924 2.686628 23 S 3.015255 4.620376 8.834544 4.231561 8.049942 24 Cd 6.396992 8.130318 2.691317 10.196313 5.150709 25 Se 6.183835 11.822779 7.787195 11.153191 8.961715 26 H 3.497010 2.628685 8.129945 4.024677 6.519154 27 Se 7.613366 11.858443 4.607742 12.610730 7.789132 28 Se 4.499647 8.049049 7.894970 7.718065 4.647185 29 H 5.397109 3.061108 9.261586 4.835221 8.510128 30 Se 4.524986 10.222274 9.103191 8.742351 7.858904 31 Cd 6.427029 9.938070 4.900985 10.864851 7.710185 32 Cd 4.619560 9.849105 7.905127 9.112467 8.825608 33 Cd 2.705990 8.411277 9.014769 6.755778 8.034887 34 Cd 2.713644 5.475251 7.802852 5.313357 4.869767 35 Cd 8.737315 11.975727 2.749503 13.478959 6.882800 36 Cd 6.133522 8.125767 6.901835 8.994198 2.749383 37 Se 7.709190 9.492040 4.746015 11.324262 7.884993 38 Se 4.515366 3.580929 7.839556 5.272569 4.703665 39 Cd 9.727179 11.805103 4.539553 13.748357 8.659745 40 Se 11.047950 13.649236 4.654481 15.502855 9.041703 41 Cd 6.459535 5.761301 8.598821 7.191445 4.483348 42 Se 7.971522 8.304874 9.024768 9.389785 4.637846 43 Cd 6.145016 12.075723 9.465808 10.687941 9.451007 44 Se 4.491555 9.520584 10.159082 7.723595 10.119619 45 Se 7.973801 13.753775 12.036329 11.753600 12.036897 46 Cd 6.444211 11.903282 11.472028 9.821064 11.475042 21 22 23 24 25 21 H 0.000000 22 Cd 5.847327 0.000000 23 S 5.603116 5.715335 0.000000 24 Cd 8.742009 4.316667 6.807343 0.000000 25 Se 12.737662 8.794471 7.936014 7.695064 0.000000 26 H 3.562796 3.949000 2.498547 6.262677 9.202116 27 Se 12.659277 7.890980 8.827025 4.929701 4.408840 28 Se 8.579301 5.005173 7.271458 8.116058 7.874523 29 H 3.864647 5.838826 2.931201 6.895783 10.367555 30 Se 11.030857 7.771789 7.250859 9.075135 4.646289 31 Cd 10.766985 6.902185 6.803989 3.673397 5.128185 32 Cd 10.809779 7.854107 5.583622 6.901005 2.691462 33 Cd 9.310754 7.047460 4.827480 8.196631 4.803564 34 Cd 6.105475 3.699407 4.882461 7.132549 8.079219 35 Cd 12.630148 7.433553 9.906003 4.080707 6.901764 36 Cd 8.442997 4.119518 8.463840 7.540918 9.459170 37 Se 10.177167 6.800992 7.395265 2.766134 7.863867 38 Se 3.947070 2.772325 5.264319 6.833274 10.121864 39 Cd 12.427528 8.329469 9.877729 4.031774 8.664800 40 Se 14.248773 9.447238 11.755237 5.528605 9.059103 41 Cd 5.783459 4.055487 7.808524 8.345896 11.488604 42 Se 8.325301 5.575901 9.885823 9.504625 12.048034 43 Cd 12.962769 9.412659 8.386412 9.500114 2.748806 44 Se 10.488130 8.827416 5.108320 8.939640 4.708334 45 Se 14.665838 11.794742 9.775116 11.864173 4.633378 46 Cd 12.847948 10.682641 7.670419 10.748770 4.482061 26 27 28 29 30 26 H 0.000000 27 Se 9.409340 0.000000 28 Se 6.459477 9.127083 0.000000 29 H 2.497905 10.234905 8.920015 0.000000 30 Se 7.965491 7.899614 4.496487 9.896498 0.000000 31 Cd 7.560591 2.688213 9.088660 7.920901 8.127539 32 Cd 7.258041 5.151476 7.786707 8.058047 5.035582 33 Cd 6.075963 7.770716 5.267970 7.657326 2.674671 34 Cd 3.843674 9.094303 2.686108 6.319846 5.318859 35 Cd 9.835284 2.749681 9.555699 10.689555 9.546581 36 Cd 6.966188 9.479035 2.755933 9.343861 6.967869 37 Se 7.593632 4.763721 10.336869 7.435625 10.338347 38 Se 3.040228 10.165093 4.833707 5.277862 8.001560 39 Cd 9.930036 4.554965 11.625126 9.989235 11.625247 40 Se 11.697899 4.652487 12.143370 12.126775 12.136444 41 Cd 5.683659 11.483900 4.625117 7.877950 8.815321 42 Se 7.976814 12.049582 4.648080 10.272786 9.141252 43 Cd 9.592591 6.903641 6.984382 11.123090 2.758993 44 Se 7.182272 7.907283 7.956640 7.958968 4.838316 45 Se 11.361178 9.032796 9.143955 12.660699 4.648625 46 Cd 9.557010 8.639982 8.781649 10.560557 4.616451 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.351533 0.000000 33 Cd 7.111754 3.666068 0.000000 34 Cd 8.265030 7.087785 4.634052 0.000000 35 Cd 4.057847 7.479763 9.539732 9.595543 0.000000 36 Cd 9.513016 9.432915 7.588306 3.972325 9.094495 37 Se 2.768598 6.806818 9.110437 9.149087 4.540772 38 Se 8.950648 8.843978 7.012866 2.745193 10.084493 39 Cd 4.022441 8.361959 10.888835 10.930683 3.345074 40 Se 5.505720 9.490119 11.944365 11.995148 2.676539 41 Cd 10.764688 10.707138 8.561968 3.940779 11.069071 42 Se 11.881272 11.816303 9.613687 5.374654 11.453020 43 Cd 7.536119 4.142092 3.941631 7.639790 9.094867 44 Se 6.894070 2.780590 2.734562 6.989112 10.123475 45 Se 9.503618 5.578834 5.363664 9.642419 11.459432 46 Cd 8.376421 4.057060 3.926374 8.554666 11.093637 36 37 38 39 40 36 Cd 0.000000 37 Se 10.155312 0.000000 38 Se 4.546133 8.991233 0.000000 39 Cd 11.137011 2.642305 10.855221 0.000000 40 Se 11.475926 5.013242 12.147766 2.549526 0.000000 41 Cd 3.357378 10.849091 2.646852 12.320707 13.200985 42 Se 2.678815 12.181657 5.012148 13.244887 13.663840 43 Cd 9.132437 10.146499 10.142361 11.138730 11.477125 44 Se 10.110473 9.017656 8.958660 10.900953 12.195045 45 Se 11.530651 12.172764 12.206871 13.252583 13.673170 46 Cd 11.171314 10.859003 10.900729 12.351365 13.233669 41 42 43 44 45 41 Cd 0.000000 42 Se 2.549175 0.000000 43 Cd 11.202308 11.539660 0.000000 44 Se 10.890498 12.176739 4.560447 0.000000 45 Se 13.368584 13.784561 2.677793 5.018124 0.000000 46 Cd 12.468520 13.342406 3.359217 2.649828 2.548792 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 0.048147 -0.182304 2.862907 2 6 0 4.416087 1.167210 4.220463 3 34 0 -0.597301 0.078081 -3.256662 4 6 0 3.290072 0.212662 4.580565 5 48 0 0.114616 -2.379517 -2.392589 6 6 0 3.374759 -0.430058 5.976309 7 48 0 -2.872679 0.683116 -1.923895 8 6 0 4.612097 -1.278743 6.230506 9 48 0 1.332470 1.831442 -2.486413 10 8 0 4.925899 -1.774322 7.318370 11 1 0 3.336208 0.325930 6.766036 12 34 0 0.814278 -2.753638 2.335919 13 8 0 4.799470 1.421739 3.067239 14 34 0 -2.545199 0.639909 2.813866 15 8 0 4.977271 1.770032 5.334186 16 34 0 1.818399 1.711114 1.552711 17 8 0 5.359071 -1.481663 5.081037 18 34 0 -1.538588 -4.338778 -1.553897 19 1 0 5.677643 2.411044 5.073644 20 34 0 2.666075 -3.203867 -2.124022 21 1 0 6.151437 -2.038297 5.257541 22 48 0 2.802419 -2.678846 0.507277 23 16 0 1.654021 1.221967 4.523481 24 48 0 -1.313148 -3.847108 1.082507 25 34 0 -3.554473 3.171453 -1.137915 26 1 0 3.263679 -0.546224 3.798745 27 34 0 -4.754543 -1.070720 -1.097039 28 34 0 3.981890 1.246613 -2.365243 29 1 0 2.505816 -1.086182 6.116852 30 34 0 0.845926 4.438748 -1.924329 31 48 0 -3.885251 -1.249036 1.440484 32 48 0 -2.637043 2.919192 1.379753 33 48 0 0.781640 4.069207 0.723910 34 48 0 4.037372 0.801131 0.283085 35 48 0 -4.193502 -3.668444 -1.802595 36 48 0 4.526129 -1.379112 -3.001276 37 34 0 -3.556855 -3.696054 2.693240 38 34 0 5.063305 -1.428555 1.512739 39 48 0 -5.162231 -5.046997 1.087159 40 34 0 -6.024857 -5.543455 -1.260071 41 48 0 6.674595 -2.019889 -0.502179 42 34 0 7.092999 -2.145321 -3.013652 43 48 0 -1.827602 5.110067 -2.041035 44 34 0 -1.120858 4.983279 2.462531 45 34 0 -2.485189 7.660270 -1.556658 46 48 0 -1.959706 6.878783 0.811777 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0096443 0.0093141 0.0066649 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5363.9505330524 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20248 LenP2D= 50648. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1384.39629845 A.U. after 15 cycles Convg = 0.7541D-08 -V/T = 2.1931 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20248 LenP2D= 50648. 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 0.000536930 -0.000152448 0.003011515 2 6 0.000289687 0.003821921 -0.005340589 3 34 -0.000283836 0.000290532 -0.000121253 4 6 0.000483046 -0.001892212 -0.000989907 5 48 -0.000161244 -0.000382755 0.000509496 6 6 0.001108121 -0.001772309 -0.001187000 7 48 0.000395683 -0.000352620 0.000490027 8 6 -0.000212735 0.000797408 0.001557405 9 48 0.000882323 0.000120778 -0.000232917 10 8 -0.000078299 0.000420563 -0.001486510 11 1 -0.000576804 -0.000066527 0.000308405 12 34 0.000611581 -0.000068675 0.000009884 13 8 -0.003371727 -0.002954824 -0.000212315 14 34 -0.001006344 0.000876863 -0.000278352 15 8 0.001367462 -0.001017191 0.004341122 16 34 -0.001967044 0.001770526 0.008260209 17 8 -0.001042095 -0.000757035 -0.000751003 18 34 0.000372720 -0.000136515 -0.000241267 19 1 0.000043262 0.000219050 -0.000526585 20 34 0.000411747 0.000458130 0.000163592 21 1 0.000272526 0.000137785 0.000521551 22 48 -0.000035648 -0.000715207 -0.001409853 23 16 -0.001363771 0.001812249 -0.002736326 24 48 -0.000224856 0.000191711 -0.000392176 25 34 -0.000195004 0.000394690 -0.000211835 26 1 0.000242923 0.000861315 -0.000054580 27 34 -0.000618977 -0.000133372 0.000065766 28 34 -0.000850585 -0.000130536 0.000392285 29 1 -0.000281131 0.000068106 -0.000442103 30 34 -0.000625152 -0.000704635 0.000599174 31 48 0.000289617 0.000089965 -0.000348733 32 48 0.000530628 -0.000076254 -0.000703414 33 48 -0.000109871 0.000645832 -0.000417702 34 48 0.000313994 -0.000017848 -0.007404878 35 48 0.000309285 0.000601279 -0.000098790 36 48 -0.000123031 -0.000455324 -0.000597513 37 34 0.000162378 0.000271540 0.000561029 38 34 0.005381165 -0.002622002 0.004447213 39 48 -0.000059846 -0.000309208 0.000202044 40 34 0.000061497 0.000091293 -0.000044953 41 48 0.000077705 0.001266496 0.000763242 42 34 0.000180906 -0.000238268 0.000043372 43 48 -0.000160328 -0.000329968 -0.000316443 44 34 -0.001040628 -0.000234655 0.000134115 45 34 -0.000229710 0.000134345 -0.000212437 46 48 0.000293478 0.000178012 0.000377989 ------------------------------------------------------------------- Cartesian Forces: Max 0.008260209 RMS 0.001548795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022593615 RMS 0.001715012 Search for a local minimum. Step number 27 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 25 27 ITU= 0 -1 1 1 1 1 -1 1 0 -1 1 -1 1 1 0 -1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00214 0.00314 0.00359 0.00607 Eigenvalues --- 0.00756 0.00813 0.00875 0.01038 0.01120 Eigenvalues --- 0.01142 0.01161 0.01365 0.01400 0.01547 Eigenvalues --- 0.01568 0.01631 0.01923 0.02090 0.02277 Eigenvalues --- 0.02385 0.02665 0.03115 0.03497 0.03756 Eigenvalues --- 0.03933 0.04103 0.04285 0.04466 0.04601 Eigenvalues --- 0.04682 0.04823 0.04861 0.04889 0.05233 Eigenvalues --- 0.05411 0.05449 0.05511 0.05813 0.05823 Eigenvalues --- 0.06776 0.06974 0.07109 0.07207 0.07229 Eigenvalues --- 0.07436 0.07554 0.07742 0.07911 0.08118 Eigenvalues --- 0.08155 0.08439 0.08475 0.08642 0.08681 Eigenvalues --- 0.08706 0.08741 0.08778 0.08801 0.08884 Eigenvalues --- 0.08945 0.09036 0.09091 0.09120 0.09233 Eigenvalues --- 0.09280 0.09331 0.09436 0.09509 0.09595 Eigenvalues --- 0.09638 0.09715 0.09779 0.09789 0.09908 Eigenvalues --- 0.10062 0.10156 0.10193 0.10218 0.10312 Eigenvalues --- 0.10669 0.10708 0.10912 0.10989 0.11219 Eigenvalues --- 0.11487 0.11713 0.11835 0.12105 0.12256 Eigenvalues --- 0.12293 0.12340 0.12917 0.13234 0.13277 Eigenvalues --- 0.13540 0.13722 0.14169 0.14757 0.14906 Eigenvalues --- 0.15114 0.15270 0.15522 0.15897 0.16162 Eigenvalues --- 0.16235 0.16555 0.17075 0.17812 0.17894 Eigenvalues --- 0.18102 0.19137 0.20546 0.22300 0.24319 Eigenvalues --- 0.25264 0.26060 0.26835 0.27426 0.28791 Eigenvalues --- 0.29183 0.37149 0.37244 0.37337 0.39836 Eigenvalues --- 0.40498 0.41974 0.55241 0.55694 0.58669 Eigenvalues --- 0.70478 0.96612 RFO step: Lambda=-3.88073332D-03 EMin= 1.45517541D-03 Quartic linear search produced a step of -0.06492. Iteration 1 RMS(Cart)= 0.13013619 RMS(Int)= 0.00311860 Iteration 2 RMS(Cart)= 0.00655264 RMS(Int)= 0.00062507 Iteration 3 RMS(Cart)= 0.00001798 RMS(Int)= 0.00062493 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16709 0.00281 0.00007 0.01836 0.01904 5.18613 R2 5.14196 0.00100 0.00044 -0.01123 -0.00975 5.13221 R3 5.48849 0.00040 0.00015 -0.11822 -0.11565 5.37284 R4 5.10867 0.00728 0.00157 0.02251 0.02407 5.13274 R5 2.87135 0.00093 0.00019 -0.01997 -0.01978 2.85158 R6 2.34638 0.00230 -0.00042 0.02115 0.02074 2.36711 R7 2.61759 -0.00398 0.00044 -0.03056 -0.03011 2.58748 R8 5.10339 -0.00061 -0.00029 0.02110 0.02063 5.12402 R9 5.11264 -0.00039 -0.00038 0.02103 0.02008 5.13271 R10 5.13768 -0.00001 -0.00102 0.04638 0.04491 5.18259 R11 2.90819 0.00035 0.00011 -0.00896 -0.00884 2.89935 R12 3.63428 0.00166 0.00006 0.00991 0.00997 3.64425 R13 2.05958 0.00001 0.00002 0.00064 0.00067 2.06025 R14 5.09708 -0.00025 -0.00025 0.01919 0.01881 5.11589 R15 5.09232 -0.00057 0.00002 0.00694 0.00688 5.09920 R16 2.87579 -0.00098 -0.00005 -0.00505 -0.00510 2.87069 R17 2.06722 0.00019 -0.00002 0.00332 0.00329 2.07051 R18 2.07467 -0.00017 -0.00007 0.00644 0.00637 2.08104 R19 5.09681 -0.00008 0.00001 0.00560 0.00534 5.10215 R20 5.10612 0.00002 -0.00033 0.01702 0.01638 5.12251 R21 2.33557 0.00138 0.00001 -0.00020 -0.00019 2.33538 R22 2.61877 0.00015 0.00002 0.00262 0.00264 2.62141 R23 5.13232 0.00057 -0.00049 0.02326 0.02176 5.15408 R24 5.12346 0.00088 -0.00023 0.00895 0.00836 5.13182 R25 5.10654 0.00073 -0.00020 0.00117 0.00004 5.10658 R26 5.10319 0.00079 -0.00002 0.00268 0.00269 5.10588 R27 5.08825 -0.00009 0.00008 -0.00529 -0.00492 5.08334 R28 5.09184 0.00048 0.00009 -0.01155 -0.01221 5.07963 R29 1.86049 -0.00015 -0.00010 0.00666 0.00656 1.86705 R30 5.11358 -0.00062 -0.00010 0.01399 0.01487 5.12845 R31 5.12804 0.00417 -0.00058 0.04424 0.04517 5.17321 R32 1.86005 -0.00012 -0.00006 0.00454 0.00448 1.86453 R33 5.08585 0.00031 0.00009 0.00109 0.00127 5.08713 R34 5.19581 0.00015 0.00044 -0.00916 -0.00870 5.18710 R35 5.07699 0.00032 0.00010 -0.00147 -0.00192 5.07507 R36 5.19558 0.00049 0.00019 0.00088 0.00065 5.19623 R37 5.23893 -0.00231 0.00037 -0.02934 -0.02935 5.20958 R38 5.22724 0.00048 -0.00001 -0.00014 -0.00040 5.22683 R39 5.08613 0.00039 0.00014 -0.00749 -0.00772 5.07840 R40 5.19449 0.00036 0.00015 0.00146 0.00155 5.19604 R41 5.07999 0.00023 0.00022 -0.00434 -0.00402 5.07596 R42 5.19614 0.00030 0.00038 -0.00690 -0.00654 5.18961 R43 5.07601 0.00314 -0.00043 0.03343 0.03337 5.10937 R44 5.20796 0.00106 0.00050 -0.01071 -0.01061 5.19735 R45 5.05440 -0.00088 0.00029 -0.00046 0.00032 5.05471 R46 5.21374 0.00030 0.00042 -0.01115 -0.01075 5.20299 R47 5.23189 -0.00015 -0.00004 0.00522 0.00510 5.23699 R48 5.25455 0.00012 0.00014 -0.00875 -0.00915 5.24540 R49 5.16757 0.00011 0.00043 -0.00609 -0.00591 5.16166 R50 5.18766 0.00202 -0.00018 0.02795 0.02765 5.21532 R51 6.32127 -0.00049 -0.00125 0.01893 0.01774 6.33901 R52 5.05793 0.00012 -0.00015 0.00627 0.00613 5.06406 R53 6.34452 -0.00100 -0.00109 -0.00571 -0.00660 6.33792 R54 5.06223 0.00040 -0.00021 0.01000 0.00980 5.07203 R55 4.99323 -0.00019 -0.00006 0.00201 0.00198 4.99521 R56 5.00182 -0.00191 -0.00005 -0.00203 -0.00197 4.99986 R57 4.81791 -0.00014 -0.00011 0.00728 0.00718 4.82509 R58 4.81724 -0.00061 -0.00014 0.00491 0.00483 4.82207 R59 5.06029 0.00029 -0.00020 0.00995 0.00977 5.07007 R60 6.34800 -0.00021 -0.00143 0.01968 0.01814 6.36614 R61 5.00745 -0.00033 -0.00019 0.00235 0.00218 5.00963 R62 4.81652 -0.00027 -0.00015 0.00953 0.00940 4.82592 A1 2.15045 -0.00018 -0.00104 0.04269 0.03882 2.18927 A2 1.93407 0.00012 0.00094 0.00845 0.00807 1.94214 A3 2.02688 0.00576 -0.00040 0.00480 0.00434 2.03122 A4 1.95605 -0.00068 0.00072 0.01974 0.01954 1.97559 A5 2.00453 -0.00653 -0.00012 -0.05709 -0.05525 1.94927 A6 1.13338 0.00322 0.00163 -0.05729 -0.05568 1.07769 A7 2.18672 0.00469 0.00042 -0.01770 -0.01760 2.16912 A8 1.96392 -0.00141 -0.00048 0.01409 0.01330 1.97722 A9 2.13231 -0.00329 0.00004 0.00457 0.00429 2.13660 A10 1.84170 0.00000 0.00087 -0.02314 -0.02239 1.81930 A11 1.88507 -0.00023 0.00036 -0.01456 -0.01455 1.87052 A12 1.88933 0.00018 0.00023 -0.00890 -0.00970 1.87963 A13 2.02253 -0.00379 -0.00050 0.00795 0.00738 2.02992 A14 1.86889 -0.00128 -0.00030 0.01277 0.01238 1.88126 A15 1.86019 0.00277 0.00044 -0.01525 -0.01496 1.84523 A16 1.86807 0.00199 0.00101 -0.04406 -0.04293 1.82514 A17 1.94027 0.00049 -0.00010 0.02118 0.02120 1.96147 A18 1.90026 -0.00017 -0.00060 0.01910 0.01872 1.91898 A19 2.21298 0.00032 -0.00033 0.01196 0.01156 2.22454 A20 2.16503 0.00045 0.00019 -0.00713 -0.00720 2.15783 A21 1.90406 -0.00076 0.00008 -0.00338 -0.00341 1.90066 A22 2.01434 0.00095 -0.00015 -0.00333 -0.00352 2.01083 A23 1.94355 -0.00076 -0.00029 0.01711 0.01681 1.96037 A24 1.89879 0.00000 0.00043 -0.02144 -0.02096 1.87783 A25 1.86865 -0.00024 -0.00010 0.00519 0.00501 1.87366 A26 1.86383 -0.00003 -0.00021 0.02115 0.02092 1.88475 A27 1.86785 0.00004 0.00035 -0.01978 -0.01940 1.84845 A28 2.16817 0.00019 0.00017 -0.00908 -0.00928 2.15889 A29 2.20350 0.00002 -0.00027 0.00775 0.00750 2.21101 A30 1.91092 -0.00021 0.00005 0.00237 0.00235 1.91327 A31 2.18595 -0.00030 -0.00015 0.01034 0.01013 2.19608 A32 1.96208 -0.00041 0.00009 -0.00651 -0.00648 1.95560 A33 2.13474 0.00072 0.00006 -0.00330 -0.00330 2.13145 A34 2.17268 -0.00001 0.00000 0.00494 0.00444 2.17711 A35 2.15502 -0.00084 0.00049 -0.01254 -0.01194 2.14309 A36 1.95292 0.00082 -0.00038 0.00318 0.00143 1.95435 A37 1.88656 0.00121 0.00028 -0.01157 -0.01097 1.87559 A38 1.82296 -0.00053 0.00090 -0.04102 -0.03963 1.78334 A39 1.85118 -0.00056 0.00037 -0.00040 -0.00067 1.85051 A40 1.84579 0.00034 0.00063 -0.03389 -0.03330 1.81249 A41 1.87307 -0.00018 0.00057 -0.02929 -0.02754 1.84552 A42 1.88073 -0.00009 -0.00007 0.01194 0.01119 1.89192 A43 1.93776 0.00101 -0.00006 0.00182 0.00176 1.93952 A44 2.06320 0.00087 -0.00149 0.01293 0.01067 2.07387 A45 2.08386 -0.00227 -0.00161 0.01251 0.00937 2.09323 A46 2.05129 0.00223 -0.00098 0.02806 0.02258 2.07387 A47 1.94764 0.00056 0.00000 0.00013 0.00013 1.94777 A48 1.69164 -0.00023 0.00013 -0.00200 -0.00198 1.68967 A49 1.96775 -0.00011 0.00016 -0.00837 -0.00812 1.95963 A50 1.69607 0.00035 -0.00012 0.00396 0.00378 1.69985 A51 1.65678 0.00066 0.00030 -0.00251 -0.00232 1.65447 A52 1.98858 -0.00016 0.00003 -0.00738 -0.00729 1.98129 A53 1.71982 -0.00050 -0.00043 0.00752 0.00646 1.72627 A54 2.23957 -0.00037 -0.00040 0.00406 0.00409 2.24366 A55 1.94664 0.00070 0.00014 0.00272 0.00148 1.94812 A56 2.07685 -0.00035 0.00020 -0.00941 -0.00837 2.06848 A57 1.82446 0.02259 0.00068 0.03832 0.03901 1.86347 A58 2.20761 0.00034 -0.00020 -0.00493 -0.00482 2.20279 A59 1.92476 0.00050 0.00052 -0.00464 -0.00458 1.92018 A60 2.10884 -0.00072 -0.00029 0.00449 0.00420 2.11304 A61 1.67092 0.00009 0.00023 -0.00448 -0.00443 1.66649 A62 1.97808 -0.00030 0.00016 -0.00649 -0.00600 1.97207 A63 1.73077 0.00043 -0.00058 0.01222 0.01120 1.74198 A64 1.67770 0.00006 0.00021 -0.00447 -0.00442 1.67327 A65 1.97423 0.00007 0.00014 -0.00446 -0.00433 1.96990 A66 1.68461 -0.00015 0.00006 -0.00212 -0.00205 1.68256 A67 1.67081 0.00080 0.00033 0.00172 0.00170 1.67251 A68 1.96872 -0.00008 0.00042 -0.02517 -0.02413 1.94460 A69 1.63629 0.00086 0.00044 0.00302 0.00415 1.64045 A70 1.64759 -0.00004 0.00122 -0.03763 -0.03668 1.61090 A71 1.98136 0.00042 0.00001 -0.00801 -0.00896 1.97239 A72 1.62303 -0.00059 0.00087 -0.01937 -0.01815 1.60488 A73 2.20915 0.00001 -0.00007 -0.00674 -0.00644 2.20270 A74 1.90733 0.00002 0.00068 -0.00926 -0.00890 1.89844 A75 2.12246 -0.00001 -0.00052 0.01180 0.01115 2.13362 A76 2.20034 -0.00005 0.00004 -0.00421 -0.00353 2.19681 A77 1.98459 0.00085 -0.00016 0.00526 0.00399 1.98859 A78 2.07208 -0.00079 0.00012 -0.00334 -0.00276 2.06932 A79 1.99813 -0.00055 0.00161 -0.02649 -0.02428 1.97386 A80 1.94240 -0.00003 0.00041 -0.00091 -0.00005 1.94235 A81 2.21436 0.00073 -0.00140 0.02489 0.02278 2.23714 A82 1.97011 -0.00270 0.00271 -0.07612 -0.07193 1.89817 A83 1.94807 0.00468 -0.00029 0.04320 0.03975 1.98782 A84 2.19451 -0.00282 -0.00067 -0.01398 -0.01550 2.17901 A85 1.98683 -0.00011 -0.00017 0.00996 0.00951 1.99634 A86 1.67199 -0.00006 0.00020 -0.00619 -0.00594 1.66605 A87 2.06186 0.00002 0.00017 -0.00802 -0.00774 2.05412 A88 1.67959 0.00020 0.00006 -0.00088 -0.00082 1.67877 A89 2.06032 0.00015 0.00019 -0.00401 -0.00371 2.05661 A90 2.00987 -0.00053 -0.00050 0.01921 0.01816 2.02803 A91 1.63961 0.00003 0.00066 -0.01859 -0.01756 1.62205 A92 2.04868 -0.00002 0.00051 -0.01904 -0.01817 2.03051 A93 1.70765 0.00063 -0.00029 0.00500 0.00443 1.71208 A94 2.05195 0.00079 0.00014 -0.00193 -0.00171 2.05024 A95 1.45151 0.00012 -0.00032 0.01725 0.01642 1.46793 A96 1.68198 0.00045 0.00035 -0.01065 -0.01024 1.67174 A97 1.67577 0.00010 0.00044 -0.01268 -0.01205 1.66372 A98 1.46969 -0.00003 -0.00041 0.01662 0.01550 1.48519 A99 1.69069 0.00086 0.00018 -0.00060 -0.00081 1.68988 A100 1.63882 0.00227 0.00040 0.00313 0.00421 1.64304 A101 1.70969 -0.00008 -0.00009 0.00294 0.00281 1.71250 A102 2.61541 0.00002 0.00005 0.00134 0.00135 2.61676 A103 1.70565 -0.00050 -0.00001 0.00019 0.00015 1.70581 A104 2.60784 -0.00026 0.00013 0.00268 0.00274 2.61058 A105 2.00784 -0.00017 -0.00050 0.01911 0.01832 2.02617 A106 2.04648 -0.00014 0.00062 -0.02170 -0.02087 2.02561 A107 1.63846 -0.00024 0.00062 -0.01643 -0.01559 1.62287 A108 2.05109 0.00031 0.00014 -0.00196 -0.00178 2.04931 A109 1.70147 0.00036 -0.00012 0.00038 0.00013 1.70159 A110 1.45418 -0.00025 -0.00008 0.00066 0.00039 1.45456 A111 1.68686 0.00057 0.00030 -0.00717 -0.00707 1.67978 A112 1.63411 -0.00022 0.00071 -0.01335 -0.01227 1.62184 A113 1.71122 -0.00006 -0.00010 0.00314 0.00291 1.71413 A114 2.61292 0.00004 0.00006 0.00250 0.00240 2.61533 D1 2.26787 -0.00068 -0.00031 0.06341 0.06535 2.33323 D2 0.30209 -0.00030 -0.00127 0.08759 0.08781 0.38990 D3 -0.12036 0.00055 -0.00153 -0.03581 -0.03758 -0.15794 D4 -2.08614 0.00093 -0.00249 -0.01164 -0.01512 -2.10126 D5 -1.36724 -0.00453 -0.00365 0.02499 0.02171 -1.34553 D6 2.95017 -0.00415 -0.00460 0.04917 0.04417 2.99433 D7 -0.30805 0.00014 0.00128 -0.09109 -0.09132 -0.39937 D8 -2.31222 0.00016 0.00079 -0.07533 -0.07737 -2.38958 D9 2.07202 -0.00080 0.00258 0.00519 0.00926 2.08128 D10 0.06785 -0.00078 0.00209 0.02096 0.02321 0.09106 D11 -2.96182 0.00083 0.00465 -0.06848 -0.06323 -3.02505 D12 1.31720 0.00085 0.00417 -0.05272 -0.04928 1.26792 D13 2.58608 -0.00026 -0.00383 0.10123 0.09747 2.68355 D14 -0.11445 -0.00288 0.00485 -0.03709 -0.03206 -0.14651 D15 0.11019 0.00064 -0.00412 0.00249 -0.00167 0.10852 D16 -2.59034 -0.00197 0.00457 -0.13583 -0.13120 -2.72154 D17 -1.77685 0.00695 -0.00420 0.09019 0.08649 -1.69036 D18 1.80580 0.00434 0.00449 -0.04813 -0.04304 1.76276 D19 0.27373 0.00260 -0.00062 0.03970 0.03914 0.31287 D20 2.96329 0.00053 -0.00395 0.03143 0.02589 2.98919 D21 -1.50611 0.00331 -0.00250 0.05462 0.05365 -1.45245 D22 2.68394 0.00136 0.00106 -0.06684 -0.06571 2.61823 D23 -1.51675 0.00060 0.00181 -0.10874 -0.10686 -1.62361 D24 0.51481 0.00114 0.00119 -0.08801 -0.08671 0.42810 D25 -0.48043 0.00073 0.00038 -0.01989 -0.01961 -0.50004 D26 1.60207 -0.00003 0.00113 -0.06179 -0.06077 1.54131 D27 -2.64956 0.00051 0.00051 -0.04106 -0.04061 -2.69018 D28 -3.10011 0.00015 0.00006 -0.01171 -0.01190 -3.11201 D29 0.01952 -0.00034 -0.00059 0.03323 0.03289 0.05241 D30 0.52806 -0.00034 -0.00112 0.02223 0.02118 0.54923 D31 -2.55704 -0.00063 0.00018 -0.01419 -0.01357 -2.57061 D32 2.54561 -0.00025 -0.00024 -0.00616 -0.00681 2.53879 D33 -0.53949 -0.00054 0.00105 -0.04259 -0.04156 -0.58105 D34 2.55268 0.00023 -0.00016 0.00914 0.00872 2.56140 D35 -0.54803 0.00028 0.00133 -0.02679 -0.02542 -0.57346 D36 0.53805 0.00041 -0.00112 0.04154 0.04027 0.57832 D37 -2.56266 0.00047 0.00037 0.00561 0.00613 -2.55653 D38 0.61023 -0.00044 -0.00145 0.03989 0.03842 0.64865 D39 -2.61451 -0.00096 0.00083 -0.03171 -0.03071 -2.64522 D40 2.59633 -0.00047 -0.00013 0.00112 0.00085 2.59718 D41 -0.62840 -0.00098 0.00215 -0.07048 -0.06829 -0.69669 D42 -1.05623 -0.00075 0.00176 -0.06415 -0.06240 -1.11864 D43 1.07866 -0.00095 0.00129 -0.04586 -0.04455 1.03412 D44 3.13315 -0.00135 0.00181 -0.07330 -0.07152 3.06163 D45 -3.13918 0.00180 0.00173 -0.05328 -0.05164 3.09236 D46 -1.00429 0.00160 0.00126 -0.03499 -0.03378 -1.03807 D47 1.05020 0.00120 0.00178 -0.06243 -0.06075 0.98944 D48 1.07084 0.00051 0.00190 -0.06143 -0.05945 1.01139 D49 -3.07744 0.00031 0.00142 -0.04314 -0.04160 -3.11904 D50 -1.02296 -0.00009 0.00195 -0.07058 -0.06857 -1.09153 D51 2.20363 0.00388 0.00988 -0.06872 -0.05878 2.14484 D52 -1.90014 -0.00025 0.00970 -0.07758 -0.06783 -1.96797 D53 0.19877 0.00139 0.00982 -0.06704 -0.05733 0.14145 D54 -1.69319 0.00002 0.00089 -0.02223 -0.02140 -1.71459 D55 0.06611 0.00028 0.00085 -0.02047 -0.01976 0.04635 D56 1.39887 0.00030 -0.00023 0.00951 0.00899 1.40786 D57 -3.12502 0.00056 -0.00027 0.01128 0.01063 -3.11439 D58 1.69324 0.00009 -0.00102 0.03621 0.03479 1.72803 D59 -0.08025 0.00036 -0.00070 0.03038 0.03002 -0.05023 D60 -1.40048 -0.00018 0.00009 0.00487 0.00517 -1.39531 D61 3.10922 0.00009 0.00042 -0.00096 0.00040 3.10962 D62 3.01848 -0.00047 -0.00120 0.00822 0.00702 3.02550 D63 -0.15367 0.00019 -0.00126 0.02739 0.02617 -0.12750 D64 0.84407 0.00004 -0.00065 -0.01596 -0.01661 0.82746 D65 -2.32809 0.00070 -0.00070 0.00321 0.00254 -2.32555 D66 -1.15186 0.00011 -0.00090 -0.00573 -0.00669 -1.15855 D67 1.95917 0.00077 -0.00096 0.01343 0.01246 1.97163 D68 -1.68891 0.00000 0.00086 -0.02602 -0.02486 -1.71377 D69 0.10134 0.00046 0.00036 -0.01586 -0.01571 0.08563 D70 1.41771 -0.00004 -0.00043 0.00488 0.00437 1.42208 D71 -3.07522 0.00042 -0.00093 0.01504 0.01353 -3.06170 D72 1.71486 -0.00019 -0.00109 0.02511 0.02402 1.73888 D73 -0.02676 -0.00006 -0.00128 0.03028 0.02904 0.00227 D74 -1.39088 -0.00015 0.00021 -0.00614 -0.00588 -1.39676 D75 -3.13250 -0.00002 0.00003 -0.00097 -0.00087 -3.13336 D76 -3.13265 0.00013 0.00046 -0.02863 -0.02811 3.12242 D77 -0.02059 0.00075 0.00040 -0.00984 -0.00951 -0.03010 D78 -1.73059 -0.00009 0.00058 -0.01755 -0.01755 -1.74813 D79 -0.04601 0.00119 0.00127 -0.01725 -0.01589 -0.06190 D80 1.48573 0.00043 -0.00149 0.04749 0.04567 1.53141 D81 -3.11287 0.00171 -0.00080 0.04779 0.04733 -3.06555 D82 1.73023 0.00035 -0.00078 0.02728 0.02682 1.75705 D83 0.06870 0.00097 -0.00228 0.06618 0.06343 0.13213 D84 -1.48521 -0.00013 0.00125 -0.03612 -0.03416 -1.51937 D85 3.13646 0.00049 -0.00025 0.00278 0.00244 3.13890 D86 -1.79495 0.00150 -0.00102 0.08185 0.08022 -1.71473 D87 1.12720 0.00134 -0.00127 0.06651 0.06451 1.19171 D88 0.15187 0.00117 0.00031 0.02984 0.03040 0.18227 D89 3.07402 0.00101 0.00005 0.01450 0.01469 3.08871 D90 1.81569 0.00043 0.00052 -0.04439 -0.04297 1.77271 D91 -1.01749 0.00014 0.00040 -0.02709 -0.02584 -1.04333 D92 -0.17527 -0.00046 -0.00034 -0.01363 -0.01413 -0.18940 D93 -3.00845 -0.00075 -0.00046 0.00367 0.00300 -3.00544 D94 -1.81044 -0.00007 -0.00052 0.04199 0.04051 -1.76993 D95 1.01676 -0.00002 -0.00028 0.02969 0.02856 1.04532 D96 0.18846 -0.00015 0.00040 -0.00239 -0.00162 0.18684 D97 3.01566 -0.00009 0.00064 -0.01469 -0.01357 3.00209 D98 1.82598 0.00021 0.00032 -0.04693 -0.04649 1.77949 D99 -1.06683 0.00024 0.00033 -0.03598 -0.03574 -1.10257 D100 -0.15473 -0.00006 -0.00065 0.00067 -0.00037 -0.15510 D101 -3.04754 -0.00002 -0.00064 0.01162 0.01038 -3.03717 D102 -2.02999 -0.00079 0.00341 -0.03391 -0.03104 -2.06102 D103 0.62756 -0.00031 0.00407 -0.03013 -0.02629 0.60128 D104 0.67879 0.00064 -0.00532 0.09796 0.09374 0.77253 D105 -2.94685 0.00112 -0.00466 0.10174 0.09849 -2.84836 D106 2.02123 0.00219 -0.00358 0.04147 0.04006 2.06128 D107 -0.56383 0.00439 -0.00597 0.11325 0.10939 -0.45444 D108 -0.68226 -0.00008 0.00522 -0.09219 -0.08651 -0.76878 D109 3.01587 0.00213 0.00282 -0.02040 -0.01718 2.99868 D110 -0.48966 -0.00044 0.00023 -0.00091 -0.00050 -0.49016 D111 2.31395 0.00010 0.00049 -0.02154 -0.02098 2.29297 D112 -2.48053 -0.00036 0.00007 0.00730 0.00750 -2.47303 D113 0.32308 0.00018 0.00033 -0.01332 -0.01298 0.31010 D114 -0.71379 0.00004 -0.00027 0.00754 0.00735 -0.70644 D115 -2.44951 -0.00012 -0.00040 0.00964 0.00940 -2.44011 D116 3.03859 -0.00011 -0.00063 0.01192 0.01144 3.05003 D117 1.04262 -0.00007 -0.00015 0.00539 0.00517 1.04779 D118 -0.69310 -0.00024 -0.00028 0.00748 0.00722 -0.68589 D119 -1.48819 -0.00022 -0.00051 0.00977 0.00926 -1.47893 D120 0.53124 -0.00071 -0.00022 -0.02294 -0.02327 0.50797 D121 -2.37672 -0.00064 0.00006 -0.00807 -0.00783 -2.38455 D122 2.54072 -0.00081 -0.00020 -0.02977 -0.03016 2.51055 D123 -0.36725 -0.00075 0.00008 -0.01490 -0.01472 -0.38197 D124 0.70903 0.00041 0.00005 0.01405 0.01388 0.72291 D125 2.46432 0.00105 -0.00004 0.01355 0.01279 2.47711 D126 -3.04359 0.00106 0.00032 0.01090 0.01073 -3.03287 D127 -1.02414 -0.00006 -0.00009 0.01495 0.01508 -1.00906 D128 0.73115 0.00058 -0.00017 0.01444 0.01399 0.74514 D129 1.50642 0.00059 0.00019 0.01179 0.01193 1.51835 D130 -1.66569 0.00283 0.00104 0.01925 0.02106 -1.64463 D131 2.99007 0.00062 0.00071 0.01411 0.01495 3.00503 D132 1.27937 0.00266 0.00073 0.00723 0.00871 1.28808 D133 -0.34805 0.00045 0.00040 0.00210 0.00261 -0.34545 D134 1.55665 0.00026 -0.00072 0.00965 0.00877 1.56542 D135 -3.06279 0.00033 -0.00034 -0.00028 -0.00078 -3.06357 D136 -1.29676 -0.00021 -0.00084 0.02761 0.02661 -1.27015 D137 0.36698 -0.00014 -0.00046 0.01769 0.01707 0.38405 D138 -0.53274 0.00003 0.00059 -0.00054 0.00031 -0.53243 D139 2.34886 0.00021 0.00055 -0.01091 -0.01003 2.33883 D140 -2.53639 0.00024 0.00048 0.00488 0.00544 -2.53095 D141 0.34521 0.00042 0.00044 -0.00549 -0.00490 0.34031 D142 -0.72118 -0.00031 -0.00016 -0.00264 -0.00286 -0.72404 D143 3.03964 -0.00043 -0.00058 0.00473 0.00424 3.04388 D144 -2.46870 -0.00057 -0.00024 0.00202 0.00208 -2.46662 D145 1.03048 -0.00008 -0.00014 -0.00349 -0.00407 1.02641 D146 -1.49188 -0.00020 -0.00056 0.00388 0.00302 -1.48886 D147 -0.71704 -0.00034 -0.00022 0.00117 0.00086 -0.71618 D148 0.47674 0.00029 -0.00015 0.00190 0.00150 0.47824 D149 -2.31503 0.00022 -0.00062 0.01953 0.01875 -2.29628 D150 2.46963 0.00036 0.00004 -0.00379 -0.00401 2.46562 D151 -0.32213 0.00028 -0.00043 0.01384 0.01323 -0.30890 D152 0.69668 -0.00011 0.00046 -0.01091 -0.01047 0.68621 D153 2.42751 -0.00011 0.00067 -0.01637 -0.01573 2.41179 D154 -3.05512 -0.00001 0.00081 -0.01679 -0.01607 -3.07119 D155 -1.04044 -0.00013 0.00017 -0.00418 -0.00388 -1.04432 D156 0.69040 -0.00013 0.00039 -0.00964 -0.00913 0.68126 D157 1.49095 -0.00002 0.00052 -0.01006 -0.00947 1.48148 D158 -0.25166 -0.00029 -0.00229 0.03689 0.03349 -0.21817 D159 2.24015 -0.00003 0.00088 -0.03013 -0.02778 2.21237 D160 -2.23057 -0.00043 -0.00281 0.06174 0.05714 -2.17343 D161 0.26124 -0.00016 0.00035 -0.00528 -0.00414 0.25711 D162 -0.64348 -0.00112 -0.00044 -0.01480 -0.01537 -0.65884 D163 -2.35610 -0.00135 -0.00093 -0.00034 -0.00153 -2.35763 D164 3.11034 -0.00147 -0.00085 -0.00542 -0.00629 3.10405 D165 1.06386 0.00012 0.00016 -0.01474 -0.01478 1.04908 D166 -0.64876 -0.00011 -0.00033 -0.00027 -0.00095 -0.64971 D167 -1.46551 -0.00023 -0.00025 -0.00536 -0.00571 -1.47121 D168 0.26764 -0.00010 0.00202 -0.02633 -0.02414 0.24350 D169 -2.30111 -0.00033 0.00048 -0.01870 -0.01867 -2.31978 D170 2.25527 0.00026 0.00227 -0.03991 -0.03730 2.21797 D171 -0.31348 0.00003 0.00072 -0.03227 -0.03184 -0.34531 D172 0.64001 -0.00028 0.00109 -0.02374 -0.02269 0.61732 D173 -3.12252 -0.00033 0.00169 -0.03841 -0.03680 3.12387 D174 2.34790 -0.00040 0.00163 -0.03821 -0.03660 2.31130 D175 -1.03753 -0.00002 -0.00063 0.02685 0.02595 -1.01157 D176 1.48313 -0.00006 -0.00003 0.01219 0.01185 1.49497 D177 0.67036 -0.00014 -0.00009 0.01238 0.01205 0.68241 D178 -1.53978 0.00020 0.00046 -0.00757 -0.00706 -1.54683 D179 3.07271 -0.00026 0.00018 0.00019 0.00059 3.07330 D180 1.30592 0.00026 0.00077 -0.02284 -0.02200 1.28392 D181 -0.36478 -0.00020 0.00049 -0.01508 -0.01435 -0.37913 D182 1.65746 0.00007 -0.00148 0.01652 0.01466 1.67211 D183 -3.00443 -0.00025 -0.00080 0.00387 0.00306 -3.00137 D184 -1.25520 0.00001 -0.00147 0.02686 0.02477 -1.23043 D185 0.36610 -0.00031 -0.00079 0.01420 0.01317 0.37927 D186 -1.26743 0.00064 -0.00230 0.03788 0.03483 -1.23260 D187 -2.94785 0.00006 -0.00251 0.04359 0.04058 -2.90727 D188 1.31624 0.00071 -0.00045 0.02319 0.02275 1.33899 D189 -0.36417 0.00013 -0.00067 0.02890 0.02849 -0.33568 D190 1.23044 -0.00271 0.00357 -0.09734 -0.09441 1.13603 D191 2.91507 -0.00206 0.00368 -0.09729 -0.09466 2.82041 D192 -1.26817 -0.00073 -0.00044 0.00563 0.00479 -1.26338 D193 0.41646 -0.00008 -0.00032 0.00568 0.00454 0.42100 D194 1.00167 -0.00006 -0.00008 0.00549 0.00528 1.00694 D195 -1.00227 0.00004 0.00005 -0.00348 -0.00329 -1.00556 D196 -1.02199 -0.00022 0.00038 -0.01263 -0.01209 -1.03408 D197 1.00398 -0.00066 -0.00006 0.00421 0.00375 1.00773 D198 -0.73401 -0.00009 0.00017 -0.01022 -0.00987 -0.74388 D199 -0.74107 -0.00013 0.00032 -0.01148 -0.01094 -0.75201 D200 0.72792 0.00008 -0.00008 0.00494 0.00463 0.73256 D201 0.72086 0.00004 0.00007 0.00368 0.00356 0.72442 D202 0.74701 0.00006 -0.00053 0.01248 0.01153 0.75854 D203 0.80906 0.00030 -0.00107 0.01861 0.01709 0.82615 D204 -0.72996 -0.00022 -0.00017 -0.00461 -0.00454 -0.73450 D205 -0.66791 0.00002 -0.00071 0.00152 0.00101 -0.66690 D206 1.01676 -0.00011 -0.00019 0.00662 0.00652 1.02328 D207 -1.00606 0.00006 0.00023 -0.00995 -0.00939 -1.01545 D208 -0.75490 -0.00007 0.00061 -0.01480 -0.01397 -0.76887 D209 -0.80662 -0.00001 0.00062 -0.00378 -0.00313 -0.80975 D210 0.70569 -0.00032 0.00063 -0.01598 -0.01522 0.69047 D211 0.65397 -0.00026 0.00063 -0.00496 -0.00438 0.64959 Item Value Threshold Converged? Maximum Force 0.022594 0.000450 NO RMS Force 0.001715 0.000300 NO Maximum Displacement 0.778865 0.001800 NO RMS Displacement 0.132654 0.001200 NO Predicted change in Energy=-2.582453D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.468801 1.638149 -4.102093 2 6 0 -5.031567 -1.924775 -7.255429 3 34 0 -4.747917 -0.755870 1.435665 4 6 0 -4.349913 -0.584433 -7.129421 5 48 0 -2.211075 -0.366322 0.561018 6 6 0 -3.911810 0.081482 -8.440376 7 48 0 -5.908681 1.691073 1.229811 8 6 0 -2.848215 -0.668994 -9.223467 9 48 0 -5.979480 -2.416924 -0.365863 10 8 0 -2.438570 -0.375268 -10.351823 11 1 0 -4.753671 0.258028 -9.119045 12 34 0 -1.749466 1.339090 -3.884356 13 8 0 -4.976775 -2.828362 -6.389641 14 34 0 -5.917060 3.682434 -3.053632 15 8 0 -5.705905 -2.080157 -8.436925 16 34 0 -5.798224 -0.870343 -3.947842 17 8 0 -2.349031 -1.753168 -8.516589 18 34 0 -0.719985 1.882295 0.783186 19 1 0 -6.161522 -2.956031 -8.474373 20 34 0 -0.778478 -2.238925 -0.751344 21 1 0 -1.671573 -2.245875 -9.037941 22 48 0 -1.268916 -1.228039 -3.190624 23 16 0 -5.614887 0.649598 -6.357446 24 48 0 -1.186491 2.820980 -1.696342 25 34 0 -8.513857 2.067320 0.628835 26 1 0 -3.516446 -0.740110 -6.444065 27 34 0 -4.695718 4.092039 1.564549 28 34 0 -4.765701 -4.500224 -1.640783 29 1 0 -3.511575 1.076567 -8.190684 30 34 0 -8.656783 -2.369581 -0.818099 31 48 0 -4.374008 4.604601 -1.052478 32 48 0 -8.107612 2.550415 -1.983360 33 48 0 -8.361663 -0.940157 -3.059618 34 48 0 -4.344823 -3.190120 -3.968191 35 48 0 -2.025101 3.864300 2.162604 36 48 0 -2.091469 -4.640618 -1.013862 37 34 0 -1.953702 5.446321 -2.107801 38 34 0 -1.902121 -2.967748 -5.233261 39 48 0 -0.995702 6.365179 0.178078 40 34 0 -0.666535 6.111428 2.697351 41 48 0 -0.906430 -5.146723 -4.110326 42 34 0 -0.676633 -6.662080 -2.070175 43 48 0 -9.926770 -0.285173 0.455900 44 34 0 -9.741427 1.285381 -3.836768 45 34 0 -12.574556 -0.045948 0.094929 46 48 0 -11.742355 0.793286 -2.168883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.791102 0.000000 3 Se 6.039536 8.773934 0.000000 4 C 3.757488 1.508989 8.576042 0.000000 5 Cd 5.555163 8.454632 2.711516 7.985303 0.000000 6 C 4.642644 2.585154 9.946678 1.534268 9.171593 7 Cd 5.523156 9.265148 2.716114 8.802525 4.283976 8 C 5.846168 3.196433 10.827442 2.578231 9.809878 9 Cd 5.717095 6.971862 2.742509 7.194389 4.389186 10 O 6.872759 4.325767 12.017604 3.752446 10.915216 11 H 5.211113 2.883560 10.603298 2.198037 10.027873 12 Se 2.744382 5.726179 6.456174 4.581780 4.783604 13 O 5.043870 1.252621 8.098334 2.444473 7.875430 14 Se 2.715847 7.062576 6.420220 6.105257 6.572097 15 O 5.843542 1.369236 10.006973 2.405301 9.803777 16 Se 2.843182 3.555238 5.486201 3.507391 5.783727 17 O 5.956697 2.969171 10.285748 2.700686 9.183971 18 Se 6.162725 9.884475 4.858999 9.048230 2.707210 19 H 6.564193 1.956045 10.249285 3.273424 10.195633 20 Se 6.314879 7.777568 4.768533 7.494822 2.698383 21 H 6.875516 3.817068 11.017278 3.684609 9.796111 22 Cd 4.391477 5.582617 5.807662 5.041913 3.962958 23 S 2.716129 2.788195 7.966150 1.928455 7.777093 24 Cd 4.237958 8.258949 5.940293 7.149994 4.037864 25 Se 6.239259 9.498673 4.775320 9.195693 6.756647 26 H 3.471012 2.087423 7.975394 1.090236 7.135468 27 Se 6.179313 10.682081 4.849902 9.877960 5.201683 28 Se 6.620107 6.182870 4.846137 6.755106 5.335090 29 H 4.236535 3.491866 9.876890 2.141964 8.964682 30 Se 6.662260 7.401301 4.791947 7.846571 6.889279 31 Cd 4.255465 9.030046 5.921597 7.990988 5.656123 32 Cd 4.308388 7.568625 5.823127 7.101375 7.053394 33 Cd 4.784222 5.446452 5.770676 5.725730 7.160170 34 Cd 4.831716 3.588683 5.940515 4.096707 5.748083 35 Cd 7.083350 11.456507 5.411851 10.561141 4.527453 36 Cd 7.389979 7.414657 5.305485 7.678103 4.556770 37 Se 4.980472 9.502861 7.670133 8.205393 6.401223 38 Se 5.392743 3.869158 7.580603 3.907339 6.358974 39 Cd 7.261342 11.843503 8.146777 10.627670 6.851050 40 Se 8.983312 13.516356 8.087601 12.448585 6.993623 41 Cd 7.663226 6.106503 8.049511 6.464286 6.809976 42 Se 9.348958 8.264041 7.984333 8.719332 6.993872 43 Cd 7.366402 9.279865 5.291693 9.419554 7.716838 44 Se 5.291070 6.646437 7.543235 6.588338 8.875520 45 Se 9.281941 10.698338 7.972318 10.960199 10.378903 46 Cd 7.573354 8.848474 8.019652 9.008510 9.982102 6 7 8 9 10 6 C 0.000000 7 Cd 10.004538 0.000000 8 C 1.519105 11.144836 0.000000 9 Cd 8.701439 4.407587 9.556004 0.000000 10 O 2.456153 12.265630 1.235828 10.790078 0.000000 11 H 1.095669 10.511255 2.121564 9.234510 2.698240 12 Se 5.197559 6.601338 5.809109 6.661865 6.726218 13 O 3.715757 8.907849 4.150205 6.120506 5.306509 14 Se 6.782690 4.723714 8.149822 6.665596 9.045907 15 O 2.809176 10.378297 3.282746 8.082715 4.153186 16 Se 4.964613 5.777642 6.047752 3.905808 7.248678 17 O 2.411230 10.932805 1.387190 8.947350 2.296673 18 Se 9.924956 5.211391 10.543791 6.889548 11.490803 19 H 3.780059 10.762467 4.095080 8.128451 4.903623 20 Se 8.621094 6.759352 8.861453 5.218304 9.919592 21 H 3.285169 11.784709 1.976224 9.684640 2.411170 22 Cd 6.021597 7.041937 6.261143 5.619798 7.306030 23 S 2.749877 7.664035 4.196098 6.740589 5.205227 24 Cd 7.772657 5.669051 8.461610 7.223472 9.311340 25 Se 10.362094 2.699940 11.689943 5.246040 12.784765 26 H 2.194671 8.397726 2.859487 6.769252 4.070073 27 Se 10.807294 2.710714 11.935744 6.909496 12.924840 28 Se 8.243520 6.919456 8.709316 2.727420 9.915292 29 H 1.101239 9.740095 2.133933 8.917558 2.815970 30 Se 9.307072 5.313653 10.357686 2.715642 11.555750 31 Cd 8.674864 4.006583 9.843978 7.235384 10.724870 32 Cd 8.086621 3.987259 9.510258 5.640895 10.522777 33 Cd 7.056734 5.598186 8.274338 3.887409 9.411609 34 Cd 5.557995 7.300063 6.017793 4.030720 7.232423 35 Cd 11.414577 4.547001 12.282951 7.841175 13.219523 36 Cd 8.986933 7.726285 9.151179 4.525633 10.271864 37 Se 8.527437 6.394012 9.424963 9.003990 10.103955 38 Se 4.860271 8.917872 4.701181 6.373369 5.762673 39 Cd 11.057408 6.862272 11.886986 10.112331 12.585480 40 Se 13.074441 7.012368 13.886675 10.504448 14.679860 41 Cd 7.423999 10.014740 7.068578 6.870854 8.004406 42 Se 9.824533 10.394200 9.581359 7.003300 10.545810 43 Cd 10.745134 4.544174 11.997641 4.560784 13.148693 44 Se 7.525092 6.365905 8.963954 6.317158 9.926500 45 Se 12.161860 6.981339 13.484153 7.023452 14.559577 46 Cd 10.057620 6.810940 11.446010 6.838644 12.445338 11 12 13 14 15 11 H 0.000000 12 Se 6.131551 0.000000 13 O 4.126164 5.836063 0.000000 14 Se 7.061818 4.852855 7.375876 0.000000 15 O 2.615176 6.933292 2.298437 7.888718 0.000000 16 Se 5.394965 4.612815 3.235892 4.641284 4.650165 17 O 3.192203 5.601707 3.547533 8.492379 3.373703 18 Se 10.814946 4.810494 9.579144 6.706061 11.205840 19 H 3.567608 7.680010 2.401256 8.573997 0.988001 20 Se 9.594548 4.853944 7.054327 8.171171 9.130876 21 H 3.971830 6.278334 4.275177 9.432972 4.082220 22 Cd 7.035488 2.702285 5.151986 6.762895 6.923629 23 S 2.919153 4.640372 3.536160 4.494951 3.432795 24 Cd 8.624965 2.701915 8.264888 4.996261 9.480596 25 Se 10.603477 8.164326 9.259464 4.786702 10.357324 26 H 3.111675 3.741310 2.548788 6.067691 3.249761 27 Se 11.350868 6.778621 10.547041 4.794482 11.796014 28 Se 8.863720 6.944702 5.038981 8.383178 7.275181 29 H 1.753472 4.660301 4.543020 6.242291 3.852353 30 Se 9.541715 8.418266 6.692908 7.009321 8.175448 31 Cd 9.170952 5.056809 9.170473 2.689985 10.049378 32 Cd 8.211088 6.745897 7.625529 2.688024 8.298126 33 Cd 7.153315 7.042465 5.109974 5.229194 6.104758 34 Cd 6.211939 5.220790 2.528567 7.109174 4.801473 35 Cd 12.154254 6.558840 11.253666 6.510725 12.697830 36 Cd 9.837583 6.641807 6.364610 9.384509 8.644187 37 Se 9.160554 4.479644 9.795075 4.440056 10.525431 38 Se 5.799680 4.515717 3.287878 8.068175 5.051737 39 Cd 11.741214 6.506389 11.979360 6.469994 12.950983 40 Se 13.805585 8.201635 13.456278 8.157317 14.712899 41 Cd 8.312633 6.544275 5.209394 10.206714 7.152499 42 Se 10.686286 8.274112 7.200445 11.637793 9.317892 43 Cd 10.896587 9.399168 8.822227 6.643531 10.005998 44 Se 7.337276 7.992283 6.792786 4.580933 6.983818 45 Se 12.089498 11.616179 10.369076 8.254486 11.140417 46 Cd 9.870814 10.153748 8.758094 6.562319 9.164265 16 17 18 19 20 16 Se 0.000000 17 O 5.792215 0.000000 18 Se 7.466468 10.117124 0.000000 19 H 4.997155 3.997968 11.778035 0.000000 20 Se 6.106428 7.937356 4.398028 9.441217 0.000000 21 H 6.695553 0.986669 10.695879 4.580564 8.334587 22 Cd 4.606078 5.459699 5.076088 7.405508 2.685611 23 S 2.854824 4.593583 8.744611 4.216723 7.947502 24 Cd 6.321645 8.293980 2.691991 10.201299 5.163539 25 Se 6.078693 11.672190 7.797596 10.660017 8.960175 26 H 3.384464 2.585440 8.181098 4.003609 6.492302 27 Se 7.498481 11.887083 4.615186 12.353293 7.796745 28 Se 4.423196 7.788667 7.935993 7.143585 4.669317 29 H 5.198165 3.076544 9.432524 4.833689 8.591046 30 Se 4.496040 9.971683 9.145235 8.073957 7.879672 31 Cd 6.355040 10.011729 4.912483 10.744436 7.736431 32 Cd 4.571001 9.714174 7.916893 8.731636 8.841484 33 Cd 2.713860 8.160347 9.007142 6.182552 8.032411 34 Cd 2.737545 5.170681 7.838650 4.864244 4.896090 35 Cd 8.601794 12.070876 2.744898 13.295570 6.877101 36 Cd 6.046755 8.043296 6.903531 8.663855 2.749726 37 Se 7.620127 9.646838 4.752067 11.350705 7.892029 38 Se 4.607714 3.529189 7.817800 5.352330 4.677749 39 Cd 9.614583 11.972313 4.531934 13.727183 8.656882 40 Se 10.919613 13.799823 4.642462 15.401984 9.035177 41 Cd 6.499498 5.745648 8.566697 7.173564 4.444594 42 Se 7.956164 8.273487 9.008323 9.210459 4.616707 43 Cd 6.064674 11.835654 9.464138 10.052878 9.432170 44 Se 4.495368 9.261805 10.153161 7.232751 10.113111 45 Se 7.933619 13.477174 12.030073 11.091823 12.028000 46 Cd 6.423789 11.619482 11.462691 9.217499 11.463434 21 22 23 24 25 21 H 0.000000 22 Cd 5.948885 0.000000 23 S 5.578400 5.695765 0.000000 24 Cd 8.933499 4.316738 6.786124 0.000000 25 Se 12.604248 8.828184 7.695589 7.724296 0.000000 26 H 3.521232 3.984262 2.518381 6.375808 9.103939 27 Se 12.717209 7.915673 8.686384 4.956176 4.421904 28 Se 8.329085 5.033558 7.034820 8.149470 7.895092 29 H 3.891281 5.944857 2.822585 7.115158 10.187656 30 Se 10.787690 7.842995 7.003780 9.138846 4.669062 31 Cd 10.862771 6.944995 6.732348 3.708926 5.138381 32 Cd 10.686164 7.905819 5.381395 6.932352 2.687374 33 Cd 9.066562 7.099795 4.576873 8.215094 4.761593 34 Cd 5.808633 3.730358 4.697343 7.160285 8.133522 35 Cd 12.763676 7.427030 9.788366 4.084513 6.905472 36 Cd 8.384327 4.130445 8.303899 7.547199 9.430905 37 Se 10.357428 6.796213 7.380535 2.765922 7.870353 38 Se 3.879412 2.756792 5.304113 6.821385 10.170111 39 Cd 12.630996 8.311424 9.834520 4.013875 8.671645 40 Se 14.442011 9.428621 11.675063 5.513795 9.067195 41 Cd 5.769034 4.041451 7.798490 8.330068 11.505434 42 Se 8.309184 5.579875 9.809571 9.504111 12.037822 43 Cd 12.732857 9.441640 8.117131 9.522227 2.749627 44 Se 10.229590 8.861050 4.877127 8.951336 4.696804 45 Se 14.391804 11.832569 9.515982 11.879224 4.608713 46 Cd 12.563483 10.715532 7.423650 10.759234 4.457981 26 27 28 29 30 26 H 0.000000 27 Se 9.427526 0.000000 28 Se 6.226606 9.170934 0.000000 29 H 2.520122 10.279097 8.693367 0.000000 30 Se 7.792929 7.944783 4.511870 9.628297 0.000000 31 Cd 7.640063 2.686084 9.132216 8.009045 8.187571 32 Cd 7.197517 5.158032 7.810073 7.862993 5.085841 33 Cd 5.913597 7.755325 5.255294 7.342913 2.674838 34 Cd 3.580323 9.152278 2.703764 6.060393 5.402719 35 Cd 9.874181 2.746221 9.588634 10.824584 9.577321 36 Cd 6.836054 9.470460 2.750320 9.284916 6.949769 37 Se 7.714744 4.779005 10.346941 7.650044 10.377039 38 Se 3.005739 10.190928 4.842982 5.262430 8.091782 39 Cd 10.034543 4.558463 11.643802 10.214460 11.661070 40 Se 11.774169 4.647094 12.174963 12.328559 12.170865 41 Cd 5.628211 11.485540 4.627156 7.884506 8.866750 42 Se 7.890829 12.042231 4.645264 10.265680 9.147461 43 Cd 9.429143 6.910354 6.985655 10.852303 2.753306 44 Se 7.046346 7.906373 7.940619 7.603370 4.862876 45 Se 11.193286 9.019912 9.155954 12.330817 4.645625 46 Cd 9.396492 8.629913 8.773474 10.202357 4.620508 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.361883 0.000000 33 Cd 7.118591 3.661552 0.000000 34 Cd 8.322254 7.145060 4.692851 0.000000 35 Cd 4.049958 7.477450 9.513487 9.629777 0.000000 36 Cd 9.522896 9.425756 7.562663 3.988685 9.078985 37 Se 2.771295 6.802379 9.096978 9.152411 4.554585 38 Se 8.996091 8.917405 7.110664 2.759827 10.069301 39 Cd 4.003355 8.354849 10.867749 10.941293 3.354460 40 Se 5.484259 9.484698 11.919837 12.019902 2.679783 41 Cd 10.791795 10.752997 8.624366 3.958666 11.036285 42 Se 11.901445 11.836260 9.632190 5.395608 11.425386 43 Cd 7.551043 4.159313 3.903515 7.692167 9.086657 44 Se 6.897730 2.775749 2.731433 7.012183 10.108658 45 Se 9.497007 5.569019 5.338468 9.701715 11.439245 46 Cd 8.370486 4.041445 3.902219 8.592352 11.073299 36 37 38 39 40 36 Cd 0.000000 37 Se 10.147020 0.000000 38 Se 4.542871 8.975952 0.000000 39 Cd 11.124253 2.643351 10.826251 0.000000 40 Se 11.463421 5.018829 12.118280 2.553327 0.000000 41 Cd 3.353885 10.831410 2.645811 12.285042 13.158570 42 Se 2.684001 12.175618 5.015478 13.223688 13.634218 43 Cd 9.084165 10.148516 10.195968 11.138596 11.475737 44 Se 10.080085 8.997299 9.027404 10.881683 12.179453 45 Se 11.499371 12.158107 12.281181 13.235532 13.656018 46 Cd 11.135574 10.838459 10.971144 12.330644 13.215016 41 42 43 44 45 41 Cd 0.000000 42 Se 2.551731 0.000000 43 Cd 11.218360 11.515686 0.000000 44 Se 10.931786 12.184148 4.574712 0.000000 45 Se 13.410713 13.784827 2.682965 5.025664 0.000000 46 Cd 12.508804 13.343254 3.368815 2.650984 2.553765 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.037586 -0.170920 2.755257 2 6 0 4.394546 1.244607 3.898559 3 34 0 -0.547400 0.082139 -3.257400 4 6 0 3.301822 0.333892 4.402144 5 48 0 -0.004602 -2.407276 -2.329767 6 6 0 3.406844 -0.108418 5.867514 7 48 0 -2.798271 0.815238 -1.925700 8 6 0 4.618787 -0.961586 6.200647 9 48 0 1.487078 1.719666 -2.420287 10 8 0 4.958050 -1.325985 7.331746 11 1 0 3.404856 0.740907 6.559709 12 34 0 0.637562 -2.806275 2.393717 13 8 0 4.793204 1.278972 2.711566 14 34 0 -2.567658 0.815580 2.792381 15 8 0 4.942875 2.026256 4.879970 16 34 0 1.818659 1.555611 1.467962 17 8 0 5.331253 -1.319872 5.065606 18 34 0 -1.776908 -4.277181 -1.498278 19 1 0 5.634450 2.627850 4.511251 20 34 0 2.494254 -3.387349 -2.053284 21 1 0 6.126293 -1.858990 5.290948 22 48 0 2.640523 -2.889039 0.581635 23 16 0 1.636835 1.302114 4.305690 24 48 0 -1.544963 -3.786737 1.138478 25 34 0 -3.343316 3.355247 -1.190202 26 1 0 3.281031 -0.511322 3.713815 27 34 0 -4.807140 -0.816747 -1.120071 28 34 0 4.110335 0.987897 -2.272438 29 1 0 2.504033 -0.692887 6.104280 30 34 0 1.145916 4.375641 -1.968492 31 48 0 -3.992805 -1.015792 1.431848 32 48 0 -2.489587 3.077915 1.342823 33 48 0 0.986903 4.014838 0.677125 34 48 0 4.118116 0.530975 0.392427 35 48 0 -4.377347 -3.446435 -1.784713 36 48 0 4.451730 -1.662696 -2.922105 37 34 0 -3.782064 -3.454727 2.730795 38 34 0 4.967089 -1.806491 1.589148 39 48 0 -5.445565 -4.733448 1.123020 40 34 0 -6.316621 -5.210496 -1.229248 41 48 0 6.533935 -2.495777 -0.428324 42 34 0 6.959243 -2.619708 -2.941307 43 48 0 -1.488529 5.162477 -2.114396 44 34 0 -0.851506 5.046039 2.414250 45 34 0 -2.032555 7.749160 -1.654603 46 48 0 -1.567014 6.964744 0.730702 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0097196 0.0093838 0.0066545 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5391.7516730710 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20318 LenP2D= 50991. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1384.39803268 A.U. after 14 cycles Convg = 0.7422D-08 -V/T = 2.1930 = 0.0000 = 0.0000 = 0.5000 = 0.7531 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7531, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20318 LenP2D= 50991. 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 0.003568092 0.001785688 0.002478252 2 6 0.007134224 -0.000297116 -0.000431085 3 34 -0.000206977 0.000869606 -0.002113586 4 6 -0.002762135 0.002499550 0.000297499 5 48 -0.000283337 -0.000609621 0.000971055 6 6 0.004327802 0.001698014 -0.002276828 7 48 0.000701276 -0.000860620 0.001142663 8 6 0.000824567 -0.000682773 0.000337087 9 48 0.002140816 0.000102244 0.000269387 10 8 -0.000491556 0.001377622 -0.001412056 11 1 -0.000600600 -0.001741337 0.001840197 12 34 -0.000970535 0.000779659 0.000309134 13 8 -0.007928226 -0.001309215 -0.004717383 14 34 -0.000382148 0.001055223 -0.000916783 15 8 -0.003104686 -0.006607435 0.002819529 16 34 -0.004776193 -0.003447586 0.019543473 17 8 -0.000629905 -0.002099390 -0.002404066 18 34 -0.000181859 -0.001023200 -0.000521430 19 1 0.000875846 0.002464954 -0.001585418 20 34 0.000128089 0.001039204 0.000683193 21 1 -0.000563630 0.001604402 0.002007718 22 48 -0.000137346 -0.000667358 -0.000760185 23 16 -0.001876120 0.003932743 -0.009459907 24 48 -0.000533678 -0.000002460 -0.000383598 25 34 0.000240129 0.000296606 0.000129447 26 1 0.000655742 0.004052706 -0.000651357 27 34 -0.001164828 -0.000866089 -0.000086517 28 34 -0.001046108 0.001345069 -0.000315110 29 1 0.001292878 -0.002440072 -0.002389898 30 34 -0.000463572 -0.000394879 0.000322210 31 48 0.000853245 0.000143708 -0.000183107 32 48 0.000369926 -0.000138797 -0.000270493 33 48 0.000184292 0.000361920 0.000010682 34 48 0.000195071 -0.000773465 -0.007183750 35 48 0.000736889 0.001225743 0.000054436 36 48 0.000121422 -0.000898439 -0.000940411 37 34 0.000089804 0.000454578 0.001035800 38 34 0.005849938 -0.002686189 0.003920001 39 48 0.000060269 -0.000346003 0.000943520 40 34 -0.000145801 0.000063871 -0.000737736 41 48 0.000114664 0.000871021 0.001210093 42 34 0.000024292 0.000242164 -0.000366078 43 48 -0.000964662 -0.000122623 -0.000347114 44 34 -0.001377141 -0.000492778 -0.000231518 45 34 0.000302596 0.000326018 -0.001083111 46 48 -0.000200828 -0.000084870 0.001443148 ------------------------------------------------------------------- Cartesian Forces: Max 0.019543473 RMS 0.002706182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026454243 RMS 0.002689486 Search for a local minimum. Step number 28 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 28 DE= -1.73D-03 DEPred=-2.58D-03 R= 6.72D-01 SS= 1.41D+00 RLast= 5.92D-01 DXNew= 1.2230D+00 1.7763D+00 Trust test= 6.72D-01 RLast= 5.92D-01 DXMaxT set to 1.22D+00 ITU= 1 0 -1 1 1 1 1 -1 1 0 -1 1 -1 1 1 0 -1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00290 0.00334 0.00448 0.00669 Eigenvalues --- 0.00768 0.00822 0.00909 0.01129 0.01134 Eigenvalues --- 0.01163 0.01363 0.01448 0.01502 0.01574 Eigenvalues --- 0.01607 0.01664 0.01954 0.02118 0.02341 Eigenvalues --- 0.02454 0.02720 0.03368 0.03468 0.03984 Eigenvalues --- 0.04051 0.04269 0.04334 0.04507 0.04697 Eigenvalues --- 0.04764 0.04821 0.04909 0.05221 0.05301 Eigenvalues --- 0.05403 0.05458 0.05704 0.05938 0.06444 Eigenvalues --- 0.06969 0.07113 0.07176 0.07295 0.07531 Eigenvalues --- 0.07675 0.07729 0.07897 0.08077 0.08136 Eigenvalues --- 0.08376 0.08440 0.08470 0.08660 0.08715 Eigenvalues --- 0.08754 0.08762 0.08800 0.08900 0.08959 Eigenvalues --- 0.09008 0.09063 0.09140 0.09256 0.09324 Eigenvalues --- 0.09358 0.09414 0.09486 0.09632 0.09636 Eigenvalues --- 0.09681 0.09761 0.09766 0.09904 0.09979 Eigenvalues --- 0.10144 0.10186 0.10199 0.10268 0.10588 Eigenvalues --- 0.10834 0.10871 0.10945 0.11212 0.11431 Eigenvalues --- 0.11765 0.11880 0.11933 0.12284 0.12320 Eigenvalues --- 0.12380 0.12796 0.13128 0.13297 0.13499 Eigenvalues --- 0.13872 0.13953 0.14684 0.14832 0.14977 Eigenvalues --- 0.15096 0.15327 0.15484 0.15877 0.16199 Eigenvalues --- 0.16390 0.17168 0.17410 0.17770 0.17962 Eigenvalues --- 0.18082 0.19351 0.22262 0.23596 0.25059 Eigenvalues --- 0.25255 0.26081 0.26870 0.28657 0.29176 Eigenvalues --- 0.31080 0.37229 0.37253 0.37597 0.40033 Eigenvalues --- 0.41215 0.42546 0.55247 0.55931 0.58522 Eigenvalues --- 0.71248 1.06516 RFO step: Lambda=-6.75682863D-03 EMin= 2.26820174D-03 Quartic linear search produced a step of -0.19303. Iteration 1 RMS(Cart)= 0.05375244 RMS(Int)= 0.00096917 Iteration 2 RMS(Cart)= 0.00165068 RMS(Int)= 0.00046931 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00046931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.18613 0.00101 -0.00368 0.00596 0.00225 5.18838 R2 5.13221 0.00108 0.00188 0.00176 0.00366 5.13586 R3 5.37284 0.00653 0.02232 -0.04194 -0.01844 5.35440 R4 5.13274 0.01528 -0.00465 0.03138 0.02674 5.15948 R5 2.85158 0.00680 0.00382 -0.00209 0.00173 2.85330 R6 2.36711 -0.00266 -0.00400 0.01218 0.00818 2.37529 R7 2.58748 0.00050 0.00581 -0.01645 -0.01064 2.57685 R8 5.12402 -0.00175 -0.00398 0.00729 0.00313 5.12715 R9 5.13271 -0.00134 -0.00388 0.01084 0.00679 5.13950 R10 5.18259 -0.00191 -0.00867 0.02530 0.01628 5.19887 R11 2.89935 0.00386 0.00171 -0.00321 -0.00150 2.89784 R12 3.64425 0.00376 -0.00192 0.00613 0.00420 3.64845 R13 2.06025 -0.00049 -0.00013 -0.00055 -0.00067 2.05957 R14 5.11589 -0.00156 -0.00363 0.00896 0.00530 5.12118 R15 5.09920 -0.00108 -0.00133 0.00303 0.00185 5.10106 R16 2.87069 0.00007 0.00098 -0.00209 -0.00111 2.86959 R17 2.07051 -0.00096 -0.00064 0.00035 -0.00028 2.07023 R18 2.08104 -0.00228 -0.00123 0.00127 0.00004 2.08108 R19 5.10215 -0.00020 -0.00103 -0.00049 -0.00148 5.10067 R20 5.12251 -0.00110 -0.00316 0.00783 0.00455 5.12705 R21 2.33538 0.00145 0.00004 -0.00241 -0.00238 2.33300 R22 2.62141 -0.00024 -0.00051 0.00193 0.00142 2.62283 R23 5.15408 -0.00031 -0.00420 0.01723 0.01231 5.16639 R24 5.13182 0.00107 -0.00161 0.00993 0.00763 5.13945 R25 5.10658 0.00154 -0.00001 -0.00629 -0.00697 5.09961 R26 5.10588 0.00097 -0.00052 -0.00455 -0.00517 5.10071 R27 5.08334 0.00077 0.00095 0.00406 0.00514 5.08847 R28 5.07963 0.00218 0.00236 0.00075 0.00246 5.08209 R29 1.86705 -0.00253 -0.00127 0.00203 0.00077 1.86782 R30 5.12845 -0.00102 -0.00287 -0.00240 -0.00404 5.12442 R31 5.17321 0.00476 -0.00872 0.02224 0.01472 5.18793 R32 1.86453 -0.00225 -0.00087 0.00053 -0.00034 1.86420 R33 5.08713 0.00000 -0.00025 0.00024 -0.00008 5.08704 R34 5.18710 0.00035 0.00168 -0.00730 -0.00548 5.18163 R35 5.07507 0.00116 0.00037 -0.00177 -0.00167 5.07340 R36 5.19623 0.00026 -0.00012 0.00120 0.00103 5.19725 R37 5.20958 -0.00216 0.00567 -0.02221 -0.01672 5.19286 R38 5.22683 0.00075 0.00008 -0.00220 -0.00229 5.22454 R39 5.07840 0.00176 0.00149 0.00064 0.00197 5.08037 R40 5.19604 0.00018 -0.00030 -0.00001 -0.00044 5.19560 R41 5.07596 0.00013 0.00078 -0.00007 0.00071 5.07668 R42 5.18961 0.00050 0.00126 -0.00627 -0.00486 5.18474 R43 5.10937 0.00147 -0.00644 0.01499 0.00897 5.11835 R44 5.19735 0.00064 0.00205 -0.00881 -0.00691 5.19044 R45 5.05471 -0.00176 -0.00006 -0.00901 -0.00891 5.04580 R46 5.20299 0.00018 0.00207 -0.00762 -0.00572 5.19727 R47 5.23699 -0.00018 -0.00098 0.00026 -0.00085 5.23614 R48 5.24540 0.00039 0.00177 -0.00850 -0.00707 5.23833 R49 5.16166 0.00063 0.00114 -0.00576 -0.00426 5.15740 R50 5.21532 0.00335 -0.00534 0.02907 0.02398 5.23930 R51 6.33901 -0.00081 -0.00342 0.01486 0.01144 6.35046 R52 5.06406 0.00001 -0.00118 0.00358 0.00239 5.06645 R53 6.33792 -0.00093 0.00127 0.00408 0.00533 6.34325 R54 5.07203 0.00020 -0.00189 0.00726 0.00537 5.07740 R55 4.99521 -0.00029 -0.00038 0.00116 0.00083 4.99604 R56 4.99986 -0.00174 0.00038 -0.00149 -0.00110 4.99876 R57 4.82509 -0.00085 -0.00139 0.00057 -0.00078 4.82431 R58 4.82207 -0.00108 -0.00093 -0.00244 -0.00336 4.81871 R59 5.07007 0.00006 -0.00189 0.00591 0.00402 5.07409 R60 6.36614 -0.00028 -0.00350 0.01722 0.01361 6.37974 R61 5.00963 -0.00006 -0.00042 0.00338 0.00303 5.01266 R62 4.82592 -0.00114 -0.00181 0.00039 -0.00138 4.82454 A1 2.18927 -0.00076 -0.00749 0.01310 0.00512 2.19438 A2 1.94214 -0.00030 -0.00156 -0.01069 -0.01191 1.93023 A3 2.03122 0.00435 -0.00084 0.00655 0.00579 2.03701 A4 1.97559 -0.00233 -0.00377 -0.01276 -0.01566 1.95993 A5 1.94927 -0.00721 0.01067 -0.02409 -0.01312 1.93615 A6 1.07769 0.01357 0.01075 0.03735 0.04765 1.12534 A7 2.16912 0.00960 0.00340 -0.00069 0.00277 2.17189 A8 1.97722 -0.00017 -0.00257 0.01164 0.00913 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D132 1.28808 0.00210 -0.00168 0.00734 0.00607 1.29415 D133 -0.34545 0.00038 -0.00050 0.00485 0.00422 -0.34123 D134 1.56542 0.00028 -0.00169 0.00912 0.00732 1.57274 D135 -3.06357 0.00075 0.00015 0.00402 0.00413 -3.05943 D136 -1.27015 -0.00070 -0.00514 0.00638 0.00113 -1.26902 D137 0.38405 -0.00023 -0.00329 0.00128 -0.00206 0.38199 D138 -0.53243 -0.00037 -0.00006 -0.00695 -0.00691 -0.53934 D139 2.33883 -0.00025 0.00194 -0.00811 -0.00629 2.33254 D140 -2.53095 0.00008 -0.00105 -0.00254 -0.00355 -2.53450 D141 0.34031 0.00019 0.00095 -0.00371 -0.00293 0.33738 D142 -0.72404 -0.00040 0.00055 -0.00005 0.00047 -0.72357 D143 3.04388 -0.00056 -0.00082 0.00706 0.00634 3.05022 D144 -2.46662 -0.00094 -0.00040 0.00300 0.00283 -2.46380 D145 1.02641 0.00033 0.00079 -0.00367 -0.00304 1.02337 D146 -1.48886 0.00017 -0.00058 0.00344 0.00283 -1.48603 D147 -0.71618 -0.00021 -0.00017 -0.00063 -0.00068 -0.71686 D148 0.47824 0.00040 -0.00029 0.00458 0.00422 0.48246 D149 -2.29628 0.00010 -0.00362 0.00739 0.00367 -2.29261 D150 2.46562 0.00058 0.00077 -0.00008 0.00059 2.46621 D151 -0.30890 0.00028 -0.00255 0.00273 0.00004 -0.30887 D152 0.68621 -0.00003 0.00202 -0.00645 -0.00449 0.68172 D153 2.41179 0.00007 0.00304 -0.01029 -0.00734 2.40445 D154 -3.07119 0.00005 0.00310 -0.01226 -0.00925 -3.08044 D155 -1.04432 -0.00015 0.00075 0.00115 0.00200 -1.04232 D156 0.68126 -0.00005 0.00176 -0.00269 -0.00085 0.68041 D157 1.48148 -0.00007 0.00183 -0.00466 -0.00276 1.47871 D158 -0.21817 -0.00048 -0.00647 0.03983 0.03306 -0.18511 D159 2.21237 0.00042 0.00536 -0.01483 -0.00920 2.20317 D160 -2.17343 -0.00104 -0.01103 0.05442 0.04316 -2.13027 D161 0.25711 -0.00013 0.00080 -0.00024 0.00090 0.25800 D162 -0.65884 -0.00083 0.00297 -0.00612 -0.00325 -0.66209 D163 -2.35763 -0.00122 0.00030 0.00300 0.00311 -2.35452 D164 3.10405 -0.00129 0.00121 0.00047 0.00162 3.10567 D165 1.04908 0.00036 0.00285 -0.01112 -0.00841 1.04067 D166 -0.64971 -0.00004 0.00018 -0.00200 -0.00205 -0.65176 D167 -1.47121 -0.00010 0.00110 -0.00453 -0.00354 -1.47475 D168 0.24350 -0.00050 0.00466 -0.03873 -0.03392 0.20957 D169 -2.31978 -0.00104 0.00360 -0.03119 -0.02814 -2.34792 D170 2.21797 0.00056 0.00720 -0.04271 -0.03513 2.18284 D171 -0.34531 0.00002 0.00615 -0.03517 -0.02934 -0.37466 D172 0.61732 -0.00052 0.00438 -0.02176 -0.01740 0.59993 D173 3.12387 -0.00049 0.00710 -0.03451 -0.02753 3.09634 D174 2.31130 -0.00047 0.00706 -0.03331 -0.02626 2.28504 D175 -1.01157 -0.00028 -0.00501 0.02476 0.01977 -0.99180 D176 1.49497 -0.00025 -0.00229 0.01201 0.00964 1.50462 D177 0.68241 -0.00023 -0.00233 0.01321 0.01091 0.69332 D178 -1.54683 0.00009 0.00136 -0.00678 -0.00538 -1.55221 D179 3.07330 -0.00072 -0.00011 -0.00270 -0.00276 3.07054 D180 1.28392 0.00064 0.00425 -0.00846 -0.00413 1.27979 D181 -0.37913 -0.00017 0.00277 -0.00438 -0.00151 -0.38064 D182 1.67211 0.00034 -0.00283 0.02078 0.01755 1.68966 D183 -3.00137 -0.00034 -0.00059 0.01029 0.00969 -2.99168 D184 -1.23043 0.00042 -0.00478 0.02217 0.01712 -1.21331 D185 0.37927 -0.00026 -0.00254 0.01168 0.00927 0.38854 D186 -1.23260 0.00110 -0.00672 0.04558 0.03803 -1.19457 D187 -2.90727 -0.00002 -0.00783 0.04757 0.03915 -2.86812 D188 1.33899 0.00141 -0.00439 0.03071 0.02640 1.36540 D189 -0.33568 0.00029 -0.00550 0.03271 0.02753 -0.30815 D190 1.13603 -0.00280 0.01822 -0.09108 -0.07245 1.06358 D191 2.82041 -0.00190 0.01827 -0.08919 -0.07084 2.74958 D192 -1.26338 -0.00114 -0.00092 -0.00069 -0.00164 -1.26502 D193 0.42100 -0.00024 -0.00088 0.00120 -0.00002 0.42098 D194 1.00694 -0.00026 -0.00102 0.00368 0.00271 1.00965 D195 -1.00556 0.00023 0.00064 -0.00232 -0.00170 -1.00727 D196 -1.03408 0.00007 0.00233 -0.00907 -0.00678 -1.04086 D197 1.00773 -0.00072 -0.00072 0.00355 0.00263 1.01036 D198 -0.74388 -0.00004 0.00190 -0.00124 0.00067 -0.74321 D199 -0.75201 -0.00014 0.00211 -0.00117 0.00095 -0.75107 D200 0.73256 0.00009 -0.00089 0.00100 0.00011 0.73267 D201 0.72442 -0.00001 -0.00069 0.00107 0.00039 0.72481 D202 0.75854 -0.00002 -0.00223 0.00678 0.00449 0.76303 D203 0.82615 0.00010 -0.00330 0.01376 0.01037 0.83652 D204 -0.73450 0.00015 0.00088 0.00009 0.00098 -0.73353 D205 -0.66690 0.00026 -0.00020 0.00707 0.00686 -0.66004 D206 1.02328 -0.00050 -0.00126 0.00549 0.00431 1.02759 D207 -1.01545 0.00015 0.00181 -0.00721 -0.00518 -1.02063 D208 -0.76887 -0.00005 0.00270 -0.01295 -0.01026 -0.77913 D209 -0.80975 0.00002 0.00060 -0.00641 -0.00587 -0.81561 D210 0.69047 -0.00061 0.00294 -0.01806 -0.01498 0.67549 D211 0.64959 -0.00053 0.00084 -0.01152 -0.01059 0.63900 Item Value Threshold Converged? Maximum Force 0.026454 0.000450 NO RMS Force 0.002689 0.000300 NO Maximum Displacement 0.291322 0.001800 NO RMS Displacement 0.054553 0.001200 NO Predicted change in Energy=-3.972299D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.430208 1.683881 -4.090581 2 6 0 -5.134932 -1.907062 -7.248417 3 34 0 -4.753799 -0.770469 1.393861 4 6 0 -4.388955 -0.600314 -7.122963 5 48 0 -2.207994 -0.358722 0.550861 6 6 0 -3.911625 0.032829 -8.435526 7 48 0 -5.913886 1.682093 1.204273 8 6 0 -2.864271 -0.766618 -9.190402 9 48 0 -5.966007 -2.428885 -0.436133 10 8 0 -2.408143 -0.491969 -10.304258 11 1 0 -4.733456 0.239869 -9.129710 12 34 0 -1.709597 1.390466 -3.866191 13 8 0 -5.128824 -2.815340 -6.379557 14 34 0 -5.897911 3.721062 -3.050351 15 8 0 -5.812293 -2.043584 -8.423990 16 34 0 -5.728019 -0.820814 -3.825077 17 8 0 -2.434981 -1.871139 -8.467823 18 34 0 -0.722093 1.892128 0.815319 19 1 0 -6.303853 -2.900253 -8.461867 20 34 0 -0.758060 -2.222876 -0.756499 21 1 0 -1.773836 -2.400036 -8.974103 22 48 0 -1.224797 -1.175032 -3.183833 23 16 0 -5.586101 0.710962 -6.364730 24 48 0 -1.176140 2.849923 -1.659161 25 34 0 -8.517709 2.052194 0.597169 26 1 0 -3.562252 -0.788531 -6.438146 27 34 0 -4.712709 4.084773 1.585480 28 34 0 -4.732374 -4.499298 -1.726843 29 1 0 -3.477478 1.012491 -8.181456 30 34 0 -8.653414 -2.397730 -0.852703 31 48 0 -4.370390 4.622386 -1.024283 32 48 0 -8.087786 2.559194 -2.007769 33 48 0 -8.326730 -0.927948 -3.057828 34 48 0 -4.286321 -3.147997 -4.031417 35 48 0 -2.048885 3.852029 2.199867 36 48 0 -2.070394 -4.620587 -1.061027 37 34 0 -1.946495 5.474443 -2.061738 38 34 0 -1.809727 -2.889024 -5.250540 39 48 0 -1.008038 6.375483 0.239794 40 34 0 -0.698282 6.099585 2.758781 41 48 0 -0.816692 -5.075558 -4.141400 42 34 0 -0.622023 -6.619752 -2.121544 43 48 0 -9.915052 -0.308643 0.415373 44 34 0 -9.695262 1.287713 -3.874148 45 34 0 -12.560158 -0.050500 0.032638 46 48 0 -11.711048 0.793177 -2.222404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.833574 0.000000 3 Se 6.017278 8.725026 0.000000 4 C 3.796655 1.509904 8.526332 0.000000 5 Cd 5.536555 8.473078 2.713173 7.981386 0.000000 6 C 4.676906 2.582418 9.898049 1.533472 9.154825 7 Cd 5.498798 9.216115 2.719706 8.767990 4.280831 8 C 5.870713 3.198095 10.751602 2.574223 9.771861 9 Cd 5.712137 6.882602 2.751122 7.109462 4.402544 10 O 6.887152 4.333132 11.934222 3.749133 10.857782 11 H 5.250710 2.882665 10.571979 2.202640 10.022461 12 Se 2.745572 5.834900 6.450190 4.663553 4.776862 13 O 5.096123 1.256951 8.046625 2.450796 7.911821 14 Se 2.717782 7.062696 6.421359 6.126778 6.574865 15 O 5.880696 1.363608 9.956476 2.408649 9.817213 16 Se 2.833426 3.640185 5.309326 3.566197 5.634974 17 O 5.981583 2.962765 10.190250 2.691033 9.147436 18 Se 6.153156 9.946398 4.866085 9.092550 2.710012 19 H 6.605526 1.955829 10.201668 3.278600 10.220798 20 Se 6.313756 7.835926 4.764395 7.506528 2.699364 21 H 6.898078 3.810247 10.910102 3.674856 9.750917 22 Cd 4.389787 5.687343 5.794204 5.085169 3.947274 23 S 2.730278 2.799733 7.942486 1.930679 7.770536 24 Cd 4.226158 8.339108 5.935303 7.216609 4.030425 25 Se 6.230435 9.416587 4.771704 9.147833 6.754789 26 H 3.518129 2.093077 7.922149 1.089879 7.131968 27 Se 6.169421 10.682607 4.859195 9.894030 5.204679 28 Se 6.626482 6.113062 4.862450 6.666193 5.357686 29 H 4.253671 3.484465 9.823168 2.133621 8.930015 30 Se 6.706629 7.316121 4.785606 7.793104 6.904418 31 Cd 4.247419 9.053069 5.922609 8.029373 5.654067 32 Cd 4.299088 7.492075 5.811472 7.058970 7.045054 33 Cd 4.803240 5.357917 5.710356 5.669103 7.126400 34 Cd 4.834382 3.550936 5.941786 4.007353 5.752979 35 Cd 7.066916 11.487423 5.416058 10.593132 4.524927 36 Cd 7.381953 7.418788 5.296277 7.634487 4.558576 37 Se 4.965219 9.568406 7.669487 8.275524 6.396864 38 Se 5.396655 4.001594 7.569934 3.923848 6.341711 39 Cd 7.243930 11.903996 8.150289 10.691236 6.847348 40 Se 8.963228 13.562236 8.093692 12.496342 6.990270 41 Cd 7.664861 6.191940 8.041997 6.455896 6.797174 42 Se 9.345035 8.298230 7.977704 8.685482 6.989817 43 Cd 7.372740 9.172687 5.273448 9.351435 7.708412 44 Se 5.284372 6.510675 7.510399 6.502026 8.851589 45 Se 9.279284 10.563833 7.956791 10.875361 10.369709 46 Cd 7.569285 8.706170 7.995354 8.920220 9.966238 6 7 8 9 10 6 C 0.000000 7 Cd 9.982727 0.000000 8 C 1.518520 11.106106 0.000000 9 Cd 8.618051 4.426486 9.435100 0.000000 10 O 2.455205 12.225509 1.234570 10.667237 0.000000 11 H 1.095520 10.500697 2.123806 9.177130 2.705962 12 Se 5.250802 6.593232 5.859480 6.668566 6.743904 13 O 3.717613 8.851989 4.150459 6.014526 5.310691 14 Se 6.822646 4.717995 8.187946 6.682860 9.085554 15 O 2.814989 10.324458 3.302857 7.998622 4.187022 16 Se 5.028343 5.620805 6.081998 3.758653 7.287627 17 O 2.409691 10.875554 1.387939 8.791318 2.296807 18 Se 9.960333 5.210578 10.572242 6.909118 11.496594 19 H 3.785026 10.704402 4.112649 8.046660 4.936679 20 Se 8.602361 6.758399 8.814052 5.221856 9.842688 21 H 3.283145 11.721908 1.975826 9.511680 2.410887 22 Cd 6.021482 7.028954 6.239675 5.621484 7.250334 23 S 2.748078 7.638085 4.192377 6.719466 5.202533 24 Cd 7.831859 5.657678 8.523423 7.232181 9.350069 25 Se 10.338444 2.699156 11.649189 5.259179 12.753066 26 H 2.187743 8.369034 2.839466 6.670304 4.045583 27 Se 10.838844 2.713120 11.961285 6.934365 12.946949 28 Se 8.137582 6.942406 8.551457 2.733934 9.748476 29 H 1.101259 9.719895 2.135233 8.833225 2.813035 30 Se 9.267760 5.327393 10.280657 2.719680 11.487699 31 Cd 8.729319 3.999271 9.899255 7.253436 10.776130 32 Cd 8.070868 3.976476 9.483478 5.643839 10.507126 33 Cd 7.023950 5.549741 8.214191 3.833941 9.366456 34 Cd 5.445569 7.306927 5.857330 4.032931 7.066157 35 Cd 11.452845 4.542914 12.318075 7.857622 13.242075 36 Cd 8.912219 7.721904 9.031614 4.513298 10.129012 37 Se 8.608024 6.386622 9.518982 9.014525 10.185792 38 Se 4.806177 8.910884 4.597736 6.376904 5.625304 39 Cd 11.131992 6.857513 11.974298 10.126955 12.660934 40 Se 13.131778 7.009512 13.950599 10.520988 14.731436 41 Cd 7.356205 10.011166 6.946364 6.873815 7.843649 42 Se 9.743956 10.391607 9.447518 6.997296 10.377705 43 Cd 10.700288 4.538140 11.924519 4.562395 13.088079 44 Se 7.472039 6.343871 8.896362 6.288115 9.880066 45 Se 12.104292 6.967606 13.401027 7.025617 14.495163 46 Cd 10.000600 6.792597 11.368879 6.824804 12.389996 11 12 13 14 15 11 H 0.000000 12 Se 6.178367 0.000000 13 O 4.129644 5.974691 0.000000 14 Se 7.101638 4.862021 7.375613 0.000000 15 O 2.622230 7.028396 2.289638 7.881273 0.000000 16 Se 5.500304 4.586847 3.295837 4.610607 4.759440 17 O 3.190209 5.686762 3.536829 8.521361 3.381996 18 Se 10.850096 4.810755 9.661562 6.713977 11.258987 19 H 3.573867 7.787021 2.392471 8.561022 0.988407 20 Se 9.590597 4.861260 7.146564 8.185977 9.185196 21 H 3.968962 6.361037 4.261466 9.463967 4.091310 22 Cd 7.047417 2.698597 5.305158 6.769605 7.018458 23 S 2.931561 4.661728 3.555859 4.488099 3.446627 24 Cd 8.676173 2.699180 8.366664 4.998941 9.550039 25 Se 10.593266 8.167611 9.157082 4.790915 10.270150 26 H 3.110280 3.846468 2.562330 6.104825 3.252909 27 Se 11.384156 6.782233 10.546399 4.798741 11.787932 28 Se 8.789889 6.957249 4.963934 8.407406 7.214467 29 H 1.753171 4.678652 4.541593 6.286739 3.853540 30 Se 9.530574 8.464522 6.568352 7.061308 8.094552 31 Cd 9.221508 5.059799 9.196410 2.692704 10.063294 32 Cd 8.206878 6.745440 7.533500 2.689324 8.217745 33 Cd 7.151445 7.057970 4.982242 5.245237 6.030151 34 Cd 6.137602 5.221538 2.516790 7.123460 4.779437 35 Cd 12.190732 6.555263 11.293643 6.511293 12.719584 36 Cd 9.788748 6.643184 6.395286 9.390975 8.651935 37 Se 9.226275 4.471134 9.873768 4.434568 10.580330 38 Se 5.778073 4.498943 3.506639 8.077581 5.177460 39 Cd 11.803055 6.496283 12.052715 6.463889 13.000873 40 Se 13.854786 8.190776 13.513505 8.151044 14.748514 41 Cd 8.275146 6.533184 5.358397 10.217128 7.244963 42 Se 10.633563 8.269837 7.274303 11.646034 9.359543 43 Cd 10.874669 9.410009 8.681163 6.662371 9.898333 44 Se 7.303317 7.986330 6.630571 4.584725 6.846608 45 Se 12.053639 11.619464 10.197319 8.253184 11.000937 46 Cd 9.833810 10.153217 8.580734 6.561293 9.016772 16 17 18 19 20 16 Se 0.000000 17 O 5.788123 0.000000 18 Se 7.345244 10.162326 0.000000 19 H 5.114243 4.003409 11.840149 0.000000 20 Se 6.006865 7.899386 4.405129 9.517739 0.000000 21 H 6.681465 0.986491 10.740652 4.586247 8.282041 22 Cd 4.562420 5.465314 5.064918 7.525347 2.684729 23 S 2.969228 4.584736 8.752533 4.237219 7.960505 24 Cd 6.235792 8.380393 2.691947 10.277878 5.169418 25 Se 5.965971 11.600267 7.800310 10.559073 8.962187 26 H 3.394071 2.561712 8.238033 4.008889 6.496303 27 Se 7.373585 11.905034 4.617993 12.339834 7.804521 28 Se 4.350304 7.591182 7.962115 7.098383 4.681755 29 H 5.234881 3.079631 9.450284 4.834934 8.543583 30 Se 4.458655 9.845621 9.170116 7.979495 7.897875 31 Cd 6.270249 10.065682 4.914114 10.753884 7.744562 32 Cd 4.505060 9.659936 7.916327 8.639639 8.840744 33 Cd 2.711724 8.054213 8.988025 6.098004 8.016090 34 Cd 2.745332 4.973884 7.848403 4.874495 4.901996 35 Cd 8.465898 12.112115 2.742000 13.318057 6.878285 36 Cd 5.954533 7.909046 6.910431 8.697940 2.750268 37 Se 7.552453 9.758797 4.754955 11.405427 7.897136 38 Se 4.654294 3.431901 7.799808 5.523579 4.663278 39 Cd 9.517777 12.077480 4.529179 13.776932 8.659496 40 Se 10.795246 13.877506 4.634685 15.437695 9.034607 41 Cd 6.505693 5.621841 8.551412 7.314871 4.427051 42 Se 7.912073 8.130891 9.004847 9.290725 4.605906 43 Cd 5.981219 11.717680 9.461176 9.927870 9.428047 44 Se 4.493029 9.153790 10.142691 7.077279 10.095422 45 Se 7.883748 13.345103 12.021904 10.927903 12.026282 46 Cd 6.400794 11.495619 11.453933 9.044892 11.454841 21 22 23 24 25 21 H 0.000000 22 Cd 5.943846 0.000000 23 S 5.569605 5.718047 0.000000 24 Cd 9.023729 4.304330 6.794505 0.000000 25 Se 12.526429 8.825958 7.672110 7.721790 0.000000 26 H 3.496635 4.025374 2.519887 6.463017 9.062115 27 Se 12.735561 7.910589 8.680510 4.955791 4.425626 28 Se 8.104482 5.047441 7.027493 8.164707 7.915292 29 H 3.895642 5.902209 2.799590 7.156302 10.175911 30 Se 10.643577 7.881213 7.032412 9.170489 4.682133 31 Cd 10.920446 6.940350 6.730346 3.707820 5.141522 32 Cd 10.629663 7.901152 5.353270 6.926536 2.688417 33 Cd 8.950406 7.107347 4.597029 8.207284 4.719823 34 Cd 5.594834 3.739509 4.693116 7.160718 8.146806 35 Cd 12.807091 7.411794 9.784198 4.081421 6.903168 36 Cd 8.224084 4.134391 8.301499 7.547581 9.425683 37 Se 10.479410 6.781996 7.379243 2.764710 7.871622 38 Se 3.755705 2.747943 5.335009 6.799629 10.178820 39 Cd 12.747238 8.293279 9.831846 4.007975 8.672583 40 Se 14.527936 9.408077 11.669039 5.505166 9.066277 41 Cd 5.606208 4.037027 7.821399 8.312880 11.513668 42 Se 8.129590 5.580033 9.817641 9.497136 12.038933 43 Cd 12.602206 9.445923 8.108589 9.520967 2.749394 44 Se 10.117214 8.848188 4.839509 8.939917 4.686549 45 Se 14.247331 11.836413 9.494399 11.868889 4.591450 46 Cd 12.431019 10.712594 7.394633 10.748569 4.442131 26 27 28 29 30 26 H 0.000000 27 Se 9.457866 0.000000 28 Se 6.110266 9.200986 0.000000 29 H 2.507986 10.312990 8.580012 0.000000 30 Se 7.727006 7.968484 4.533792 9.598465 0.000000 31 Cd 7.696819 2.686461 9.155858 8.065591 8.225312 32 Cd 7.163516 5.160424 7.820488 7.858858 5.121056 33 Cd 5.843478 7.729737 5.238841 7.316564 2.670123 34 Cd 3.447274 9.167568 2.708513 5.931838 5.453313 35 Cd 9.921711 2.743647 9.610662 10.857059 9.591531 36 Cd 6.769321 9.474657 2.746663 9.187598 6.951306 37 Se 7.809512 4.783860 10.360927 7.726829 10.412283 38 Se 2.982252 10.187852 4.852967 5.156887 8.149748 39 Cd 10.121363 4.558816 11.661870 10.284808 11.688224 40 Se 11.841956 4.642383 12.195533 12.381084 12.187341 41 Cd 5.584957 11.484240 4.636240 7.776000 8.910696 42 Se 7.828227 12.044193 4.641885 10.155160 9.161805 43 Cd 9.357301 6.909098 7.000774 10.820962 2.750279 44 Se 6.964100 7.902969 7.920270 7.568982 4.878224 45 Se 11.107567 9.005235 9.173973 12.292126 4.642840 46 Cd 9.310056 8.620402 8.772558 10.166123 4.626780 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.363833 0.000000 33 Cd 7.112956 3.649642 0.000000 34 Cd 8.332393 7.149708 4.711835 0.000000 35 Cd 4.046972 7.472881 9.481712 9.635112 0.000000 36 Cd 9.524909 9.415657 7.534224 3.987740 9.078498 37 Se 2.770845 6.798312 9.093416 9.148820 4.561139 38 Se 8.991080 8.922594 7.150184 2.772517 10.050252 39 Cd 3.997080 8.350954 10.852542 10.940158 3.360516 40 Se 5.475223 9.479405 11.891693 12.020756 2.681048 41 Cd 10.788665 10.756888 8.647396 3.970632 11.019609 42 Se 11.901256 11.832313 9.624747 5.397016 11.417912 43 Cd 7.558501 4.175525 3.869035 7.714823 9.075913 44 Se 6.898988 2.772006 2.729178 6.996920 10.096359 45 Se 9.488164 5.565598 5.314397 9.724578 11.419872 46 Cd 8.365620 4.036448 3.887649 8.598369 11.057597 36 37 38 39 40 36 Cd 0.000000 37 Se 10.145266 0.000000 38 Se 4.540735 8.951802 0.000000 39 Cd 11.123592 2.643789 10.798961 0.000000 40 Se 11.462797 5.018589 12.090476 2.552912 0.000000 41 Cd 3.356704 10.812214 2.645230 12.262048 13.134318 42 Se 2.686845 12.166650 5.011944 13.213669 13.623689 43 Cd 9.072557 10.152737 10.220433 11.137471 11.467597 44 Se 10.047899 8.992049 9.028912 10.875559 12.169449 45 Se 11.494214 12.147480 12.310198 13.220728 13.636697 46 Cd 11.117547 10.829892 10.989284 12.319861 13.200423 41 42 43 44 45 41 Cd 0.000000 42 Se 2.549950 0.000000 43 Cd 11.236896 11.516355 0.000000 44 Se 10.926649 12.162372 4.582210 0.000000 45 Se 13.438110 13.795458 2.685090 5.026074 0.000000 46 Cd 12.522444 13.338972 3.376016 2.652586 2.553037 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.055070 -0.179311 2.755251 2 6 0 4.391815 1.363267 3.854840 3 34 0 -0.529511 0.093847 -3.237071 4 6 0 3.338113 0.404563 4.355246 5 48 0 -0.027651 -2.407315 -2.313149 6 6 0 3.485506 -0.061412 5.808752 7 48 0 -2.780729 0.845816 -1.909154 8 6 0 4.720914 -0.897451 6.092843 9 48 0 1.533463 1.708307 -2.396638 10 8 0 5.083037 -1.299824 7.202404 11 1 0 3.476770 0.769149 6.523073 12 34 0 0.595351 -2.823578 2.404584 13 8 0 4.777456 1.435685 2.660703 14 34 0 -2.572881 0.842729 2.804259 15 8 0 4.930583 2.147812 4.831387 16 34 0 1.754326 1.487067 1.348992 17 8 0 5.422256 -1.196706 4.933127 18 34 0 -1.828112 -4.260169 -1.494955 19 1 0 5.600333 2.775155 4.464203 20 34 0 2.460745 -3.418508 -2.044935 21 1 0 6.236922 -1.718029 5.127307 22 48 0 2.591900 -2.933528 0.592367 23 16 0 1.629966 1.303283 4.309916 24 48 0 -1.594716 -3.768973 1.141488 25 34 0 -3.298743 3.393996 -1.185356 26 1 0 3.335772 -0.433120 3.658024 27 34 0 -4.819253 -0.761731 -1.120972 28 34 0 4.153164 0.942326 -2.239041 29 1 0 2.598376 -0.670275 6.043396 30 34 0 1.205556 4.378858 -2.000038 31 48 0 -4.012546 -0.973052 1.432779 32 48 0 -2.451634 3.101211 1.349258 33 48 0 1.013822 3.996276 0.635569 34 48 0 4.132170 0.470064 0.427899 35 48 0 -4.412646 -3.392103 -1.786863 36 48 0 4.438984 -1.708798 -2.897834 37 34 0 -3.824612 -3.410966 2.736172 38 34 0 4.928085 -1.907115 1.612125 39 48 0 -5.500008 -4.670238 1.124681 40 34 0 -6.371619 -5.135534 -1.229285 41 48 0 6.491739 -2.613979 -0.400975 42 34 0 6.929693 -2.716435 -2.910944 43 48 0 -1.424986 5.171145 -2.128727 44 34 0 -0.779843 5.043461 2.406043 45 34 0 -1.957552 7.759969 -1.655362 46 48 0 -1.487413 6.971056 0.726777 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0097509 0.0094098 0.0066506 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5396.6763112458 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20336 LenP2D= 51027. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7532 S= 0.5016 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1384.40302761 A.U. after 14 cycles Convg = 0.4655D-08 -V/T = 2.1930 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20336 LenP2D= 51027. 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 0.003297735 0.001351798 0.001739375 2 6 0.007413333 -0.003058850 0.004343225 3 34 -0.000188228 0.000969268 -0.002425633 4 6 -0.003908937 0.003252660 -0.000043231 5 48 -0.000484321 -0.000648967 0.001244287 6 6 0.005027528 0.002296000 -0.001847391 7 48 0.000926053 -0.001205357 0.001392380 8 6 0.000919625 -0.000687309 0.001765855 9 48 0.002717856 0.000391867 0.000550314 10 8 -0.000098547 0.001474710 -0.003042176 11 1 -0.000951188 -0.001956401 0.001961137 12 34 -0.000941772 0.001022971 0.000150504 13 8 -0.003689945 0.000848498 -0.003957755 14 34 -0.000304839 0.001089349 -0.000753290 15 8 -0.004372269 -0.005104247 0.000132521 16 34 -0.002598581 -0.000023350 0.012787407 17 8 -0.001713826 -0.002188805 -0.003636388 18 34 -0.000293127 -0.001486365 -0.000744677 19 1 0.001312547 0.002774122 -0.000985453 20 34 0.000074503 0.001160506 0.000711011 21 1 0.000011331 0.001682186 0.002289463 22 48 -0.000107480 -0.000275440 -0.000080357 23 16 -0.002473540 -0.000999194 -0.003026956 24 48 -0.000316397 0.000113955 -0.000322681 25 34 0.000399731 0.000335488 0.000039523 26 1 0.000440143 0.003389081 -0.000281947 27 34 -0.001424716 -0.001128580 -0.000317338 28 34 -0.001247524 0.001784596 -0.000289075 29 1 0.001629620 -0.002415832 -0.003271898 30 34 -0.000160765 -0.000704524 0.000400786 31 48 0.000652726 0.000150428 -0.000395699 32 48 0.000749760 0.000094405 -0.000152570 33 48 -0.000697899 0.000452482 -0.000603446 34 48 -0.000532951 -0.001085697 -0.007424761 35 48 0.000923398 0.001594076 0.000146753 36 48 0.000325735 -0.000989402 -0.001069479 37 34 0.000084212 0.000600862 0.001206912 38 34 0.002653154 -0.002865239 0.002643277 39 48 0.000029807 -0.000409711 0.000933247 40 34 -0.000151950 0.000057289 -0.000651630 41 48 -0.000114934 0.000564792 0.001411985 42 34 0.000070218 0.000202818 -0.000257007 43 48 -0.001388744 0.000134452 -0.000321523 44 34 -0.001683588 -0.000718744 -0.000389921 45 34 0.000301656 0.000185907 -0.000995605 46 48 -0.000114602 -0.000022553 0.001437926 ------------------------------------------------------------------- Cartesian Forces: Max 0.012787407 RMS 0.002179748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012478181 RMS 0.001513505 Search for a local minimum. Step number 29 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 29 DE= -4.99D-03 DEPred=-3.97D-03 R= 1.26D+00 SS= 1.41D+00 RLast= 4.34D-01 DXNew= 2.0569D+00 1.3020D+00 Trust test= 1.26D+00 RLast= 4.34D-01 DXMaxT set to 1.30D+00 ITU= 1 1 0 -1 1 1 1 1 -1 1 0 -1 1 -1 1 1 0 -1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00259 0.00317 0.00472 0.00667 Eigenvalues --- 0.00765 0.00825 0.00831 0.01129 0.01133 Eigenvalues --- 0.01167 0.01364 0.01444 0.01564 0.01581 Eigenvalues --- 0.01648 0.01830 0.01971 0.02132 0.02378 Eigenvalues --- 0.02446 0.02915 0.03256 0.03510 0.03899 Eigenvalues --- 0.04070 0.04306 0.04337 0.04520 0.04707 Eigenvalues --- 0.04833 0.04900 0.04956 0.05202 0.05280 Eigenvalues --- 0.05420 0.05471 0.05673 0.05944 0.06481 Eigenvalues --- 0.07021 0.07130 0.07228 0.07307 0.07555 Eigenvalues --- 0.07688 0.07816 0.07839 0.08094 0.08142 Eigenvalues --- 0.08390 0.08438 0.08577 0.08674 0.08732 Eigenvalues --- 0.08762 0.08768 0.08840 0.08901 0.08963 Eigenvalues --- 0.09021 0.09067 0.09135 0.09270 0.09328 Eigenvalues --- 0.09393 0.09403 0.09525 0.09585 0.09643 Eigenvalues --- 0.09672 0.09757 0.09767 0.09902 0.09963 Eigenvalues --- 0.10128 0.10192 0.10204 0.10276 0.10624 Eigenvalues --- 0.10854 0.10921 0.11127 0.11224 0.11375 Eigenvalues --- 0.11649 0.11943 0.11984 0.12335 0.12355 Eigenvalues --- 0.12439 0.12764 0.13099 0.13276 0.13630 Eigenvalues --- 0.13842 0.14289 0.14443 0.14715 0.14880 Eigenvalues --- 0.15128 0.15218 0.15687 0.16002 0.16153 Eigenvalues --- 0.16421 0.17422 0.17738 0.17776 0.18008 Eigenvalues --- 0.18534 0.19593 0.20903 0.22632 0.24480 Eigenvalues --- 0.25379 0.26013 0.26863 0.27379 0.28926 Eigenvalues --- 0.29675 0.37146 0.37239 0.37344 0.39829 Eigenvalues --- 0.40315 0.41920 0.55154 0.55735 0.59180 Eigenvalues --- 0.71312 0.95251 RFO step: Lambda=-1.24632238D-02 EMin= 2.14230326D-03 Quartic linear search produced a step of 1.15700. Iteration 1 RMS(Cart)= 0.14763919 RMS(Int)= 0.00893289 Iteration 2 RMS(Cart)= 0.01840589 RMS(Int)= 0.00344817 Iteration 3 RMS(Cart)= 0.00018795 RMS(Int)= 0.00344596 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00344596 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00344596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.18838 -0.00013 0.00260 -0.00697 -0.00438 5.18400 R2 5.13586 0.00129 0.00423 0.01354 0.01913 5.15500 R3 5.35440 0.00307 -0.02133 -0.04459 -0.05527 5.29913 R4 5.15948 0.00845 0.03093 0.03731 0.06824 5.22772 R5 2.85330 0.00365 0.00200 0.00998 0.01198 2.86529 R6 2.37529 -0.00337 0.00947 0.01209 0.02156 2.39685 R7 2.57685 0.00249 -0.01230 -0.00567 -0.01798 2.55887 R8 5.12715 -0.00179 0.00362 -0.00903 -0.00653 5.12062 R9 5.13950 -0.00181 0.00785 -0.00524 0.00112 5.14062 R10 5.19887 -0.00183 0.01883 0.00779 0.02398 5.22284 R11 2.89784 0.00570 -0.00174 0.01863 0.01689 2.91474 R12 3.64845 0.00362 0.00486 0.01639 0.02126 3.66971 R13 2.05957 -0.00043 -0.00078 -0.00013 -0.00091 2.05867 R14 5.12118 -0.00088 0.00613 0.00217 0.00827 5.12945 R15 5.10106 -0.00099 0.00215 -0.00508 -0.00155 5.09951 R16 2.86959 0.00055 -0.00128 0.00472 0.00344 2.87302 R17 2.07023 -0.00090 -0.00033 -0.00172 -0.00205 2.06819 R18 2.08108 -0.00226 0.00004 -0.00365 -0.00360 2.07747 R19 5.10067 -0.00007 -0.00171 -0.00052 -0.00198 5.09869 R20 5.12705 -0.00093 0.00526 0.00069 0.00482 5.13187 R21 2.33300 0.00304 -0.00275 -0.00317 -0.00592 2.32708 R22 2.62283 -0.00082 0.00164 0.00016 0.00180 2.62462 R23 5.16639 -0.00081 0.01424 0.00393 0.01266 5.17904 R24 5.13945 0.00107 0.00883 0.01216 0.01647 5.15592 R25 5.09961 0.00178 -0.00806 0.00302 -0.01072 5.08889 R26 5.10071 0.00069 -0.00598 0.00036 -0.00650 5.09421 R27 5.08847 0.00069 0.00594 0.00648 0.01393 5.10241 R28 5.08209 0.00106 0.00284 0.00082 -0.00184 5.08025 R29 1.86782 -0.00302 0.00089 -0.00232 -0.00143 1.86639 R30 5.12442 0.00021 -0.00467 0.01504 0.01900 5.14341 R31 5.18793 0.00279 0.01703 0.04640 0.07160 5.25952 R32 1.86420 -0.00207 -0.00039 -0.00178 -0.00217 1.86203 R33 5.08704 0.00041 -0.00010 0.00313 0.00270 5.08974 R34 5.18163 0.00074 -0.00634 -0.00068 -0.00593 5.17570 R35 5.07340 0.00061 -0.00193 -0.00172 -0.00685 5.06655 R36 5.19725 0.00074 0.00119 0.00735 0.00786 5.20512 R37 5.19286 0.00005 -0.01935 -0.01990 -0.04044 5.15242 R38 5.22454 0.00042 -0.00265 -0.00198 -0.00601 5.21853 R39 5.08037 0.00080 0.00228 0.00227 0.00279 5.08317 R40 5.19560 0.00040 -0.00051 0.00253 0.00092 5.19652 R41 5.07668 0.00046 0.00082 0.00359 0.00484 5.08151 R42 5.18474 0.00074 -0.00563 -0.00051 -0.00519 5.17955 R43 5.11835 0.00079 0.01038 0.01361 0.02692 5.14527 R44 5.19044 0.00072 -0.00799 -0.00390 -0.01340 5.17704 R45 5.04580 -0.00071 -0.01031 -0.00905 -0.01800 5.02780 R46 5.19727 0.00053 -0.00662 -0.00247 -0.01056 5.18671 R47 5.23614 -0.00003 -0.00099 -0.00472 -0.00645 5.22969 R48 5.23833 0.00079 -0.00818 -0.00359 -0.01447 5.22386 R49 5.15740 0.00006 -0.00493 -0.00739 -0.01107 5.14633 R50 5.23930 0.00119 0.02774 0.03112 0.06002 5.29932 R51 6.35046 -0.00068 0.01324 -0.00537 0.00808 6.35853 R52 5.06645 0.00000 0.00277 0.00149 0.00424 5.07068 R53 6.34325 -0.00118 0.00616 -0.02263 -0.01604 6.32721 R54 5.07740 0.00016 0.00622 0.00511 0.01136 5.08876 R55 4.99604 -0.00032 0.00096 0.00129 0.00261 4.99864 R56 4.99876 -0.00120 -0.00127 -0.00521 -0.00577 4.99299 R57 4.82431 -0.00083 -0.00091 -0.00614 -0.00682 4.81749 R58 4.81871 -0.00085 -0.00389 -0.00615 -0.00964 4.80907 R59 5.07409 0.00002 0.00465 0.00347 0.00807 5.08216 R60 6.37974 -0.00037 0.01574 -0.00045 0.01474 6.39448 R61 5.01266 -0.00004 0.00350 0.00448 0.00878 5.02144 R62 4.82454 -0.00102 -0.00159 -0.00794 -0.00902 4.81552 A1 2.19438 -0.00024 0.00592 0.00863 0.00885 2.20323 A2 1.93023 0.00059 -0.01378 -0.00229 -0.01563 1.91460 A3 2.03701 0.00153 0.00670 0.00919 0.01477 2.05178 A4 1.95993 -0.00174 -0.01812 -0.01651 -0.02959 1.93035 A5 1.93615 -0.00220 -0.01518 -0.01049 -0.02101 1.91515 A6 1.12534 0.00418 0.05513 0.00743 0.06071 1.18605 A7 2.17189 0.00462 0.00320 0.00729 0.01045 2.18234 A8 1.98635 0.00033 0.01056 0.01803 0.02855 2.01490 A9 2.12468 -0.00492 -0.01379 -0.02493 -0.03877 2.08591 A10 1.81494 0.00023 -0.00505 -0.00262 -0.00587 1.80907 A11 1.87365 -0.00006 0.00362 0.00132 0.00347 1.87712 A12 1.88524 0.00001 0.00649 0.00549 0.00873 1.89397 A13 2.02639 -0.00468 -0.00408 -0.00256 -0.00654 2.01985 A14 1.89028 -0.00070 0.01044 0.01551 0.02584 1.91612 A15 1.85199 0.00218 0.00782 0.00727 0.01483 1.86682 A16 1.82218 0.00449 -0.00343 -0.01045 -0.01388 1.80830 A17 1.95305 0.00022 -0.00974 -0.01244 -0.02221 1.93085 A18 1.91863 -0.00161 -0.00041 0.00380 0.00278 1.92141 A19 2.22711 0.00023 0.00298 0.00735 0.00869 2.23580 A20 2.15278 0.00020 -0.00584 -0.00808 -0.01479 2.13800 A21 1.90322 -0.00043 0.00296 0.00070 0.00613 1.90935 A22 2.00736 0.00517 -0.00402 0.02731 0.02330 2.03065 A23 1.96806 -0.00383 0.00890 -0.01929 -0.01036 1.95769 A24 1.86767 0.00175 -0.01175 0.00690 -0.00487 1.86280 A25 1.87749 -0.00131 0.00442 -0.01198 -0.00753 1.86996 A26 1.88716 -0.00325 0.00279 -0.00863 -0.00590 1.88126 A27 1.84815 0.00120 -0.00034 0.00459 0.00422 1.85236 A28 2.15413 0.00062 -0.00550 -0.00564 -0.01172 2.14241 A29 2.21424 0.00005 0.00374 0.00653 0.00967 2.22391 A30 1.91481 -0.00067 0.00178 -0.00087 0.00201 1.91682 A31 2.19717 -0.00182 0.00126 -0.00268 -0.00144 2.19573 A32 1.95356 0.00040 -0.00236 0.00159 -0.00079 1.95278 A33 2.13231 0.00143 0.00100 0.00104 0.00202 2.13433 A34 2.17941 0.00051 0.00265 0.00895 0.01405 2.19346 A35 2.12984 -0.00062 -0.01533 -0.01604 -0.02847 2.10137 A36 1.96301 0.00004 0.01002 0.00231 0.00565 1.96866 A37 1.87578 0.00018 0.00022 -0.00442 -0.00852 1.86726 A38 1.77714 0.00012 -0.00717 -0.01371 -0.01750 1.75964 A39 1.84604 -0.00062 -0.00518 -0.00784 -0.01179 1.83425 A40 1.80549 0.00019 -0.00810 -0.01151 -0.01774 1.78775 A41 1.83826 0.00052 -0.00840 -0.00908 -0.01964 1.81862 A42 1.89109 -0.00054 -0.00096 -0.00159 -0.00287 1.88822 A43 1.94642 0.00206 0.00799 0.01646 0.02445 1.97087 A44 2.09484 0.00106 0.02426 0.01938 0.02002 2.11486 A45 2.09643 -0.00196 0.00370 -0.00871 -0.03735 2.05908 A46 2.08407 0.00127 0.01181 0.01279 -0.00637 2.07770 A47 1.94633 0.00124 -0.00166 0.00404 0.00238 1.94871 A48 1.68437 0.00028 -0.00613 0.00152 -0.00563 1.67874 A49 1.95803 0.00000 -0.00185 -0.00232 -0.00366 1.95438 A50 1.69937 0.00013 -0.00056 0.00073 -0.00079 1.69858 A51 1.64584 0.00049 -0.00998 -0.00519 -0.01575 1.63008 A52 1.98164 -0.00003 0.00041 0.00023 0.00215 1.98380 A53 1.72865 -0.00020 0.00275 -0.00005 -0.00053 1.72812 A54 2.25350 -0.00014 0.01138 0.01338 0.02559 2.27910 A55 1.94396 0.00082 -0.00482 0.00049 -0.00986 1.93410 A56 2.06411 -0.00069 -0.00506 -0.01215 -0.01288 2.05123 A57 1.88244 0.01248 0.02195 0.05275 0.07471 1.95715 A58 2.20504 0.00018 0.00260 -0.00142 0.00109 2.20612 A59 1.91681 0.00053 -0.00390 0.00602 0.00088 1.91769 A60 2.11602 -0.00064 0.00344 -0.00255 0.00208 2.11809 A61 1.66045 0.00026 -0.00700 -0.00271 -0.00997 1.65047 A62 1.96863 -0.00025 -0.00399 -0.00262 -0.00553 1.96310 A63 1.75091 0.00043 0.01034 0.01058 0.01853 1.76944 A64 1.66809 0.00037 -0.00599 0.00167 -0.00555 1.66255 A65 1.96729 0.00018 -0.00302 -0.00156 -0.00475 1.96254 A66 1.68182 -0.00011 -0.00085 -0.00198 -0.00256 1.67926 A67 1.66914 0.00080 -0.00390 0.00756 0.00127 1.67041 A68 1.93512 -0.00033 -0.01097 -0.01832 -0.02916 1.90596 A69 1.63953 0.00064 -0.00106 0.00824 0.01147 1.65100 A70 1.58270 0.00016 -0.03263 -0.03090 -0.06540 1.51730 A71 1.97291 0.00065 0.00060 0.00131 -0.00049 1.97242 A72 1.58958 -0.00047 -0.01771 -0.01685 -0.03045 1.55913 A73 2.20393 0.00002 0.00143 -0.00207 -0.00007 2.20387 A74 1.89384 0.00039 -0.00531 0.00121 -0.00416 1.88969 A75 2.13736 -0.00035 0.00433 0.00116 0.00497 2.14233 A76 2.19855 -0.00003 0.00201 0.00384 0.00668 2.20523 A77 1.99253 0.00099 0.00457 0.00884 0.00909 2.00163 A78 2.06366 -0.00092 -0.00655 -0.01155 -0.01475 2.04891 A79 1.95267 -0.00100 -0.02451 -0.03182 -0.05190 1.90077 A80 1.94319 0.00053 0.00097 0.01166 0.01658 1.95977 A81 2.25564 0.00058 0.02140 0.01801 0.03301 2.28865 A82 1.84677 -0.00209 -0.05947 -0.07582 -0.12822 1.71855 A83 2.00751 0.00267 0.02279 0.03731 0.04678 2.05428 A84 2.17469 -0.00169 -0.00500 -0.02300 -0.03356 2.14112 A85 2.00134 -0.00062 0.00578 -0.00036 0.00573 2.00707 A86 1.66327 0.00027 -0.00322 -0.00039 -0.00353 1.65974 A87 2.04959 0.00039 -0.00524 -0.00104 -0.00645 2.04314 A88 1.67740 0.00034 -0.00158 0.00190 -0.00015 1.67725 A89 2.05406 0.00037 -0.00295 0.00180 -0.00143 2.05263 A90 2.03845 -0.00060 0.01206 0.00818 0.01866 2.05711 A91 1.61237 0.00027 -0.01120 -0.00924 -0.01881 1.59356 A92 2.02101 0.00018 -0.01099 -0.00992 -0.01982 2.00119 A93 1.71682 0.00038 0.00549 0.00823 0.01195 1.72877 A94 2.04836 0.00062 -0.00218 0.00435 0.00222 2.05058 A95 1.46793 -0.00014 0.00000 -0.00090 -0.00129 1.46664 A96 1.66882 0.00068 -0.00338 0.00143 -0.00241 1.66641 A97 1.66029 0.00054 -0.00397 0.00016 -0.00326 1.65704 A98 1.48840 0.00006 0.00371 0.00889 0.01047 1.49887 A99 1.69141 0.00077 0.00176 0.00758 0.00694 1.69835 A100 1.64462 0.00139 0.00183 0.01277 0.01834 1.66296 A101 1.71317 -0.00023 0.00078 -0.00013 0.00058 1.71375 A102 2.61637 -0.00010 -0.00045 0.00116 0.00060 2.61696 A103 1.70372 -0.00035 -0.00241 -0.00515 -0.00767 1.69605 A104 2.60874 -0.00012 -0.00213 -0.00103 -0.00339 2.60535 A105 2.03710 -0.00080 0.01265 0.00564 0.01681 2.05390 A106 2.01257 0.00038 -0.01509 -0.00984 -0.02413 1.98843 A107 1.61260 0.00010 -0.01188 -0.01013 -0.02083 1.59177 A108 2.04790 0.00043 -0.00163 0.00171 0.00007 2.04796 A109 1.70288 0.00045 0.00148 0.00492 0.00462 1.70749 A110 1.45071 -0.00059 -0.00445 -0.00896 -0.01341 1.43730 A111 1.67794 0.00077 -0.00213 0.00236 -0.00175 1.67619 A112 1.61427 -0.00003 -0.00876 -0.00523 -0.01148 1.60278 A113 1.71439 -0.00007 0.00030 0.00018 0.00030 1.71469 A114 2.61468 0.00002 -0.00075 0.00124 0.00033 2.61501 D1 2.33803 -0.00105 0.00555 0.01221 0.02280 2.36082 D2 0.40218 -0.00048 0.01420 0.02810 0.04560 0.44778 D3 -0.11091 0.00170 0.05441 0.03474 0.08886 -0.02205 D4 -2.04675 0.00228 0.06307 0.05063 0.11166 -1.93510 D5 -1.34944 -0.00365 -0.00452 0.02512 0.02254 -1.32689 D6 2.99790 -0.00307 0.00413 0.04101 0.04535 3.04325 D7 -0.41145 0.00048 -0.01398 -0.02892 -0.04570 -0.45715 D8 -2.39505 0.00080 -0.00632 -0.01905 -0.02860 -2.42365 D9 2.02770 -0.00153 -0.06199 -0.04690 -0.10749 1.92021 D10 0.04411 -0.00122 -0.05433 -0.03703 -0.09039 -0.04628 D11 -3.03345 0.00201 -0.00972 -0.04601 -0.05416 -3.08762 D12 1.26614 0.00232 -0.00206 -0.03615 -0.03707 1.22907 D13 2.74084 -0.00020 0.06628 0.07266 0.14482 2.88565 D14 -0.26572 -0.00348 -0.13792 -0.12923 -0.26003 -0.52575 D15 0.19397 0.00168 0.09887 0.08224 0.18467 0.37864 D16 -2.81258 -0.00161 -0.10534 -0.11964 -0.22018 -3.03276 D17 -1.61109 0.00223 0.09172 0.08553 0.17977 -1.43131 D18 1.66554 -0.00105 -0.11248 -0.11635 -0.22507 1.44047 D19 0.36989 -0.00270 0.06597 -0.18607 -0.11729 0.25260 D20 3.04334 -0.00452 0.06265 -0.17015 -0.11038 2.93296 D21 -1.39827 -0.00455 0.06269 -0.18291 -0.12015 -1.51842 D22 2.61339 -0.00042 -0.00560 -0.01816 -0.02373 2.58967 D23 -1.62791 0.00189 -0.00498 -0.02193 -0.02702 -1.65493 D24 0.43134 0.00080 0.00376 -0.00586 -0.00185 0.42949 D25 -0.50360 -0.00180 -0.00412 -0.03552 -0.03972 -0.54332 D26 1.53829 0.00051 -0.00350 -0.03929 -0.04302 1.49527 D27 -2.68565 -0.00057 0.00524 -0.02322 -0.01785 -2.70350 D28 -3.11932 0.00054 -0.00846 0.00853 -0.00012 -3.11943 D29 0.04613 -0.00094 -0.00727 -0.00879 -0.01587 0.03026 D30 0.54893 -0.00027 -0.00034 -0.01542 -0.01515 0.53378 D31 -2.57801 -0.00023 -0.00857 -0.01293 -0.01857 -2.59658 D32 2.54413 -0.00017 0.00618 -0.00988 -0.00657 2.53756 D33 -0.58281 -0.00014 -0.00204 -0.00739 -0.00999 -0.59280 D34 2.57044 0.00009 0.01046 0.00773 0.01643 2.58687 D35 -0.57570 0.00028 -0.00259 0.01279 0.00997 -0.56572 D36 0.58350 0.00005 0.00600 0.00517 0.01163 0.59514 D37 -2.56263 0.00024 -0.00705 0.01024 0.00518 -2.55745 D38 0.64523 -0.00029 -0.00396 0.00185 -0.00320 0.64203 D39 -2.66678 -0.00082 -0.02494 -0.03505 -0.06044 -2.72721 D40 2.59281 -0.00005 -0.00506 0.00201 -0.00422 2.58859 D41 -0.71919 -0.00058 -0.02604 -0.03488 -0.06146 -0.78065 D42 -1.13677 0.00138 -0.02098 0.06699 0.04601 -1.09076 D43 1.02486 0.00058 -0.01071 0.05662 0.04586 1.07071 D44 3.04999 0.00102 -0.01346 0.05593 0.04242 3.09241 D45 3.06704 0.00175 -0.02930 0.05642 0.02722 3.09425 D46 -1.05452 0.00095 -0.01904 0.04604 0.02707 -1.02745 D47 0.97061 0.00139 -0.02179 0.04536 0.02363 0.99424 D48 0.99268 0.00087 -0.02165 0.06457 0.04291 1.03560 D49 -3.12887 0.00007 -0.01138 0.05419 0.04276 -3.08611 D50 -1.10374 0.00051 -0.01413 0.05350 0.03932 -1.06442 D51 2.14450 -0.00178 -0.00039 -0.01990 -0.02019 2.12431 D52 -1.96933 -0.00510 -0.00157 -0.02062 -0.02224 -1.99157 D53 0.12826 -0.00311 -0.01526 -0.03931 -0.05462 0.07364 D54 -1.71380 0.00014 0.00091 0.00900 0.01057 -1.70323 D55 0.04397 0.00040 -0.00275 0.01002 0.00657 0.05054 D56 1.41485 0.00011 0.00809 0.00673 0.01348 1.42832 D57 -3.11056 0.00037 0.00442 0.00774 0.00947 -3.10109 D58 1.73457 0.00006 0.00756 0.00695 0.01326 1.74782 D59 -0.04239 0.00005 0.00907 0.00936 0.02074 -0.02165 D60 -1.39475 0.00009 0.00065 0.00897 0.01035 -1.38440 D61 3.11147 0.00008 0.00215 0.01138 0.01783 3.12931 D62 3.05219 -0.00158 0.03088 0.02524 0.05612 3.10831 D63 -0.10699 -0.00079 0.02374 0.02218 0.04593 -0.06106 D64 0.84339 0.00075 0.01844 0.04042 0.05887 0.90226 D65 -2.31579 0.00154 0.01129 0.03736 0.04868 -2.26711 D66 -1.14534 0.00161 0.01528 0.04530 0.06056 -1.08478 D67 1.97866 0.00241 0.00814 0.04225 0.05037 2.02903 D68 -1.71576 0.00026 -0.00230 0.00482 0.00400 -1.71176 D69 0.09007 0.00081 0.00514 0.01474 0.01884 0.10892 D70 1.42970 0.00010 0.00881 0.00050 0.00943 1.43912 D71 -3.04766 0.00064 0.01624 0.01042 0.02427 -3.02339 D72 1.74186 -0.00029 0.00345 -0.00702 -0.00419 1.73767 D73 0.00880 -0.00036 0.00755 -0.00531 0.00180 0.01061 D74 -1.40376 -0.00011 -0.00809 -0.00254 -0.01000 -1.41376 D75 -3.13682 -0.00019 -0.00399 -0.00084 -0.00400 -3.14082 D76 3.11349 0.00122 -0.01033 0.03834 0.02801 3.14150 D77 -0.04494 0.00195 -0.01717 0.03537 0.01819 -0.02675 D78 -1.73880 -0.00011 0.01079 0.00033 0.00929 -1.72952 D79 -0.05629 0.00084 0.00649 0.00961 0.01793 -0.03836 D80 1.55901 0.00043 0.03193 0.03583 0.06582 1.62483 D81 -3.04166 0.00139 0.02763 0.04511 0.07446 -2.96720 D82 1.75743 0.00033 0.00044 0.01042 0.01379 1.77122 D83 0.16116 0.00076 0.03359 0.04186 0.07471 0.23587 D84 -1.53530 -0.00009 -0.01844 -0.02143 -0.03527 -1.57057 D85 -3.13158 0.00034 0.01470 0.01001 0.02565 -3.10592 D86 -1.70419 0.00025 0.01219 0.02815 0.03737 -1.66682 D87 1.20801 0.00018 0.01886 0.03522 0.05037 1.25838 D88 0.18401 0.00019 0.00201 0.00766 0.00970 0.19370 D89 3.09621 0.00012 0.00868 0.01473 0.02269 3.11890 D90 1.77370 0.00016 0.00114 -0.00672 -0.00761 1.76609 D91 -1.04901 0.00004 -0.00657 -0.01344 -0.02212 -1.07113 D92 -0.18463 0.00013 0.00552 0.00614 0.01207 -0.17256 D93 -3.00733 0.00001 -0.00219 -0.00058 -0.00244 -3.00977 D94 -1.76724 -0.00026 0.00311 0.00999 0.01486 -1.75239 D95 1.04981 -0.00012 0.00520 0.01127 0.01814 1.06795 D96 0.17784 0.00020 -0.01041 -0.00600 -0.01591 0.16193 D97 2.99490 0.00034 -0.00832 -0.00471 -0.01263 2.98227 D98 1.77808 0.00008 -0.00164 -0.01150 -0.01194 1.76614 D99 -1.10330 0.00002 -0.00085 -0.01491 -0.01444 -1.11775 D100 -0.14489 -0.00015 0.01181 0.00631 0.01784 -0.12705 D101 -3.02627 -0.00021 0.01261 0.00290 0.01533 -3.01094 D102 -2.14077 -0.00158 -0.09227 -0.08470 -0.18253 -2.32330 D103 0.52448 -0.00123 -0.08886 -0.08235 -0.17571 0.34876 D104 0.86674 0.00142 0.10901 0.11407 0.22417 1.09092 D105 -2.75120 0.00178 0.11242 0.11643 0.23099 -2.52021 D106 2.15563 0.00221 0.10916 0.09980 0.20797 2.36360 D107 -0.31544 0.00431 0.16082 0.17982 0.34028 0.02484 D108 -0.85176 -0.00103 -0.09601 -0.10136 -0.19015 -1.04191 D109 2.96035 0.00106 -0.04435 -0.02134 -0.05784 2.90251 D110 -0.49464 -0.00040 -0.00518 -0.00855 -0.01281 -0.50745 D111 2.29478 -0.00006 0.00209 0.00030 0.00300 2.29778 D112 -2.47476 -0.00048 -0.00200 -0.00660 -0.00787 -2.48263 D113 0.31466 -0.00013 0.00527 0.00225 0.00794 0.32260 D114 -0.70410 0.00002 0.00270 -0.00172 0.00180 -0.70229 D115 -2.43578 -0.00038 0.00502 -0.00359 0.00273 -2.43305 D116 3.05639 -0.00031 0.00736 -0.00300 0.00549 3.06189 D117 1.04376 0.00038 -0.00466 -0.00021 -0.00546 1.03830 D118 -0.68792 -0.00002 -0.00235 -0.00207 -0.00454 -0.69246 D119 -1.47893 0.00006 0.00000 -0.00149 -0.00177 -1.48071 D120 0.50299 -0.00012 -0.00576 -0.01148 -0.01858 0.48441 D121 -2.39583 -0.00021 -0.01304 -0.02064 -0.03307 -2.42889 D122 2.50451 -0.00008 -0.00700 -0.01234 -0.01970 2.48481 D123 -0.39431 -0.00018 -0.01428 -0.02150 -0.03418 -0.42849 D124 0.72282 0.00029 -0.00011 0.00867 0.00678 0.72960 D125 2.47883 0.00078 0.00199 0.01426 0.01275 2.49159 D126 -3.03515 0.00084 -0.00264 0.01423 0.00894 -3.02621 D127 -1.00072 -0.00016 0.00965 0.01442 0.02409 -0.97663 D128 0.75529 0.00033 0.01174 0.02001 0.03007 0.78536 D129 1.52450 0.00039 0.00711 0.01999 0.02625 1.55075 D130 -1.64577 0.00149 -0.00132 0.01550 0.01865 -1.62712 D131 3.00203 0.00014 -0.00347 0.00215 -0.00065 3.00138 D132 1.29415 0.00149 0.00702 0.02525 0.03539 1.32954 D133 -0.34123 0.00014 0.00488 0.01190 0.01608 -0.32514 D134 1.57274 -0.00022 0.00847 0.00447 0.01185 1.58459 D135 -3.05943 0.00025 0.00478 0.00441 0.00869 -3.05075 D136 -1.26902 -0.00049 0.00130 -0.00198 -0.00160 -1.27062 D137 0.38199 -0.00002 -0.00238 -0.00204 -0.00477 0.37723 D138 -0.53934 -0.00019 -0.00799 -0.00461 -0.01179 -0.55113 D139 2.33254 0.00013 -0.00727 0.00173 -0.00595 2.32659 D140 -2.53450 -0.00008 -0.00411 -0.00316 -0.00692 -2.54143 D141 0.33738 0.00025 -0.00339 0.00318 -0.00108 0.33630 D142 -0.72357 -0.00016 0.00054 -0.00574 -0.00523 -0.72880 D143 3.05022 -0.00033 0.00733 -0.00257 0.00581 3.05603 D144 -2.46380 -0.00061 0.00327 -0.00677 -0.00148 -2.46528 D145 1.02337 0.00027 -0.00352 -0.00458 -0.00937 1.01399 D146 -1.48603 0.00010 0.00327 -0.00142 0.00167 -1.48436 D147 -0.71686 -0.00019 -0.00079 -0.00561 -0.00562 -0.72248 D148 0.48246 0.00021 0.00488 0.00353 0.00756 0.49002 D149 -2.29261 -0.00008 0.00425 0.00219 0.00555 -2.28706 D150 2.46621 0.00044 0.00068 0.00190 0.00145 2.46765 D151 -0.30887 0.00015 0.00004 0.00056 -0.00056 -0.30943 D152 0.68172 0.00001 -0.00519 -0.00016 -0.00574 0.67598 D153 2.40445 0.00037 -0.00849 0.00025 -0.00873 2.39571 D154 -3.08044 0.00035 -0.01070 0.00006 -0.01129 -3.09173 D155 -1.04232 -0.00038 0.00232 -0.00084 0.00229 -1.04002 D156 0.68041 -0.00003 -0.00099 -0.00043 -0.00070 0.67971 D157 1.47871 -0.00005 -0.00320 -0.00062 -0.00326 1.47545 D158 -0.18511 -0.00027 0.03825 0.03573 0.07077 -0.11434 D159 2.20317 -0.00048 -0.01064 -0.02768 -0.03407 2.16910 D160 -2.13027 -0.00010 0.04994 0.05231 0.09858 -2.03170 D161 0.25800 -0.00032 0.00104 -0.01110 -0.00626 0.25175 D162 -0.66209 -0.00065 -0.00376 -0.01262 -0.01664 -0.67873 D163 -2.35452 -0.00103 0.00360 -0.00813 -0.00551 -2.36004 D164 3.10567 -0.00104 0.00188 -0.01320 -0.01123 3.09444 D165 1.04067 0.00042 -0.00973 -0.00343 -0.01456 1.02611 D166 -0.65176 0.00004 -0.00238 0.00105 -0.00343 -0.65520 D167 -1.47475 0.00003 -0.00409 -0.00401 -0.00915 -1.48390 D168 0.20957 -0.00026 -0.03925 -0.03324 -0.07135 0.13822 D169 -2.34792 -0.00055 -0.03255 -0.02955 -0.06608 -2.41400 D170 2.18284 0.00039 -0.04065 -0.03307 -0.07087 2.11197 D171 -0.37466 0.00010 -0.03395 -0.02938 -0.06560 -0.44026 D172 0.59993 -0.00043 -0.02013 -0.02267 -0.04303 0.55690 D173 3.09634 -0.00028 -0.03185 -0.03009 -0.06301 3.03334 D174 2.28504 -0.00023 -0.03038 -0.03053 -0.06114 2.22390 D175 -0.99180 -0.00042 0.02288 0.01805 0.04100 -0.95080 D176 1.50462 -0.00027 0.01116 0.01063 0.02102 1.52564 D177 0.69332 -0.00022 0.01262 0.01020 0.02289 0.71621 D178 -1.55221 0.00043 -0.00622 0.00149 -0.00445 -1.55666 D179 3.07054 -0.00019 -0.00319 0.00014 -0.00223 3.06831 D180 1.27979 0.00064 -0.00478 0.00200 -0.00235 1.27744 D181 -0.38064 0.00002 -0.00175 0.00064 -0.00013 -0.38077 D182 1.68966 -0.00004 0.02030 0.01416 0.03159 1.72125 D183 -2.99168 -0.00022 0.01121 0.00766 0.01879 -2.97289 D184 -1.21331 -0.00022 0.01981 0.00887 0.02627 -1.18704 D185 0.38854 -0.00040 0.01072 0.00236 0.01347 0.40201 D186 -1.19457 0.00111 0.04400 0.04924 0.08793 -1.10665 D187 -2.86812 0.00035 0.04530 0.04653 0.08860 -2.77952 D188 1.36540 0.00099 0.03055 0.03418 0.06511 1.43051 D189 -0.30815 0.00023 0.03185 0.03146 0.06578 -0.24237 D190 1.06358 -0.00276 -0.08383 -0.11083 -0.19530 0.86827 D191 2.74958 -0.00208 -0.08196 -0.10358 -0.18878 2.56079 D192 -1.26502 -0.00058 -0.00190 0.00171 -0.00121 -1.26624 D193 0.42098 0.00010 -0.00003 0.00896 0.00531 0.42628 D194 1.00965 -0.00030 0.00314 0.00042 0.00384 1.01349 D195 -1.00727 0.00024 -0.00197 0.00055 -0.00140 -1.00866 D196 -1.04086 -0.00006 -0.00785 -0.01037 -0.01814 -1.05900 D197 1.01036 -0.00057 0.00304 -0.00276 -0.00131 1.00905 D198 -0.74321 0.00000 0.00077 -0.00014 0.00086 -0.74236 D199 -0.75107 -0.00003 0.00109 0.00044 0.00181 -0.74926 D200 0.73267 -0.00004 0.00013 -0.00091 -0.00092 0.73175 D201 0.72481 -0.00007 0.00046 -0.00034 0.00003 0.72484 D202 0.76303 0.00012 0.00519 0.00532 0.00934 0.77237 D203 0.83652 0.00020 0.01200 0.01310 0.02359 0.86011 D204 -0.73353 -0.00016 0.00113 -0.00563 -0.00396 -0.73749 D205 -0.66004 -0.00008 0.00794 0.00215 0.01030 -0.64974 D206 1.02759 -0.00041 0.00498 0.00329 0.00870 1.03629 D207 -1.02063 0.00033 -0.00599 -0.00127 -0.00532 -1.02595 D208 -0.77913 0.00017 -0.01187 -0.00846 -0.01978 -0.79891 D209 -0.81561 0.00000 -0.00679 -0.00929 -0.01606 -0.83167 D210 0.67549 -0.00041 -0.01733 -0.01794 -0.03450 0.64099 D211 0.63900 -0.00057 -0.01225 -0.01877 -0.03077 0.60823 Item Value Threshold Converged? Maximum Force 0.012478 0.000450 NO RMS Force 0.001514 0.000300 NO Maximum Displacement 1.071075 0.001800 NO RMS Displacement 0.144912 0.001200 NO Predicted change in Energy=-8.955442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.316796 1.651892 -4.004023 2 6 0 -5.001538 -2.017706 -7.281823 3 34 0 -4.828254 -0.753120 1.401297 4 6 0 -4.343592 -0.654731 -7.190145 5 48 0 -2.253693 -0.354712 0.655994 6 6 0 -4.073491 0.050236 -8.535173 7 48 0 -5.948729 1.716254 1.185097 8 6 0 -3.116721 -0.652396 -9.485083 9 48 0 -5.992451 -2.412746 -0.477246 10 8 0 -2.804916 -0.264088 -10.611330 11 1 0 -4.995478 0.245127 -9.091725 12 34 0 -1.601000 1.358994 -3.750815 13 8 0 -4.814011 -2.973012 -6.468830 14 34 0 -5.807495 3.737843 -3.072302 15 8 0 -5.838838 -2.190091 -8.331959 16 34 0 -5.585611 -0.788665 -3.458848 17 8 0 -2.580921 -1.803653 -8.922465 18 34 0 -0.751211 1.886141 0.954369 19 1 0 -6.261549 -3.082622 -8.344428 20 34 0 -0.789313 -2.258377 -0.574372 21 1 0 -1.961555 -2.256239 -9.540891 22 48 0 -1.150577 -1.189532 -3.006528 23 16 0 -5.515446 0.579306 -6.254735 24 48 0 -1.137548 2.828659 -1.538956 25 34 0 -8.535682 2.091914 0.517000 26 1 0 -3.416862 -0.786050 -6.632727 27 34 0 -4.747217 4.115789 1.601588 28 34 0 -4.755813 -4.501176 -1.750135 29 1 0 -3.646922 1.034903 -8.296332 30 34 0 -8.697073 -2.407986 -0.836586 31 48 0 -4.323100 4.634275 -1.002665 32 48 0 -8.018516 2.575999 -2.077945 33 48 0 -8.264427 -0.910625 -2.992859 34 48 0 -4.207155 -3.135468 -4.040818 35 48 0 -2.105868 3.858600 2.286918 36 48 0 -2.141965 -4.629795 -0.939873 37 34 0 -1.869326 5.453741 -1.985590 38 34 0 -1.612677 -2.900193 -5.078755 39 48 0 -0.985160 6.360946 0.336509 40 34 0 -0.746337 6.099586 2.861110 41 48 0 -0.688313 -5.087976 -3.921065 42 34 0 -0.638333 -6.643335 -1.907457 43 48 0 -9.934675 -0.270292 0.360045 44 34 0 -9.579792 1.273194 -3.950577 45 34 0 -12.565620 0.048424 -0.097356 46 48 0 -11.647432 0.840760 -2.338513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.967776 0.000000 3 Se 5.938279 8.776434 0.000000 4 C 3.933523 1.516245 8.605664 0.000000 5 Cd 5.477099 8.563010 2.709717 8.125244 0.000000 6 C 4.812049 2.590085 9.997424 1.542412 9.378337 7 Cd 5.440066 9.302062 2.720297 8.851142 4.268740 8 C 6.065636 3.204834 11.020561 2.602299 10.182086 9 Cd 5.636245 6.887687 2.763809 7.132487 4.415659 10 O 7.043669 4.357286 12.191647 3.771556 11.281164 11 H 5.322059 2.897619 10.541725 2.202432 10.143728 12 Se 2.743256 5.952628 6.435873 4.837964 4.773130 13 O 5.264242 1.268359 8.177226 2.473059 8.010858 14 Se 2.727907 7.176070 6.414106 6.196317 6.578656 15 O 5.984018 1.354095 9.890523 2.428339 9.849120 16 Se 2.804180 4.057934 4.918929 3.934861 5.312430 17 O 6.256606 2.932049 10.617636 2.725429 9.692955 18 Se 6.111786 10.056847 4.877265 9.257124 2.714388 19 H 6.710946 1.962346 10.122257 3.302360 10.223111 20 Se 6.284572 7.924055 4.741530 7.679390 2.698546 21 H 7.174786 3.794967 11.410908 3.710112 10.376782 22 Cd 4.369627 5.813254 5.757142 5.289992 3.915081 23 S 2.766388 2.839627 7.801437 1.941927 7.698674 24 Cd 4.191534 8.449745 5.924148 7.372155 4.024604 25 Se 6.199376 9.497409 4.756177 9.193353 6.743046 26 H 3.696421 2.109384 8.157123 1.089399 7.393542 27 Se 6.138316 10.798122 4.873700 10.010762 5.205496 28 Se 6.567571 6.068573 4.897417 6.675236 5.407700 29 H 4.387860 3.490363 9.931595 2.136319 9.166038 30 Se 6.760333 7.439784 4.765970 7.899014 6.925379 31 Cd 4.231170 9.172620 5.921000 8.139958 5.650096 32 Cd 4.273930 7.568661 5.776325 7.076529 7.021159 33 Cd 4.813807 5.501571 5.580386 5.749403 7.053516 34 Cd 4.788757 3.519169 5.973103 4.011351 5.797297 35 Cd 7.023795 11.596408 5.428044 10.732767 4.520372 36 Cd 7.319734 7.431049 5.265533 7.727496 4.564604 37 Se 4.951590 9.679017 7.664945 8.397787 6.392483 38 Se 5.402665 4.137229 7.545922 4.118005 6.306958 39 Cd 7.219086 12.015493 8.155554 10.823554 6.841879 40 Se 8.925257 13.670269 8.108802 12.632845 6.985172 41 Cd 7.654971 6.270977 8.016085 6.610719 6.767841 42 Se 9.313295 8.325732 7.949712 8.803359 6.980505 43 Cd 7.368884 9.262152 5.233820 9.402839 7.687145 44 Se 5.276874 6.548866 7.438119 6.452092 8.805810 45 Se 9.266944 10.634886 7.921822 10.881352 10.347265 46 Cd 7.561090 8.762138 7.939007 8.894993 9.931695 6 7 8 9 10 6 C 0.000000 7 Cd 10.038714 0.000000 8 C 1.520339 11.290860 0.000000 9 Cd 8.641694 4.451284 9.618201 0.000000 10 O 2.453266 12.367741 1.231437 10.838670 0.000000 11 H 1.094437 10.425256 2.118964 9.070143 2.714234 12 Se 5.542214 6.587383 6.262981 6.650348 7.151956 13 O 3.736064 9.047619 4.166994 6.132023 5.341820 14 Se 6.815289 4.715105 8.224246 6.678193 9.048087 15 O 2.859513 10.288146 3.332286 7.859369 4.255550 16 Se 5.362774 5.288922 6.513793 3.419518 7.691908 17 O 2.411362 11.220280 1.388890 9.128595 2.296236 18 Se 10.220543 5.205410 11.000998 6.928243 11.941800 19 H 3.826066 10.674217 4.134857 7.900234 5.003128 20 Se 8.915709 6.746332 9.348624 5.206333 10.429783 21 H 3.285052 12.113012 1.977330 9.920800 2.413661 22 Cd 6.375451 7.002541 6.791606 5.597970 7.837493 23 S 2.749463 7.538665 4.207864 6.523747 5.199828 24 Cd 8.080003 5.639625 8.898079 7.222855 9.728986 25 Se 10.296670 2.698110 11.702052 5.267685 12.737038 26 H 2.179412 8.590125 2.871216 6.868024 4.059089 27 Se 10.942420 2.715670 12.178193 6.963758 13.119117 28 Se 8.198637 6.978185 8.793700 2.740632 10.013975 29 H 1.099352 9.780595 2.131014 8.861483 2.784882 30 Se 9.310672 5.352565 10.441214 2.728393 11.612900 31 Cd 8.821247 3.992971 10.067555 7.261081 10.891524 32 Cd 7.977373 3.958614 9.450704 5.617361 10.395498 33 Cd 7.014587 5.451446 8.289423 3.707634 9.394965 34 Cd 5.510518 7.340468 6.082329 4.050760 7.306349 35 Cd 11.640138 4.535552 12.647170 7.878826 13.559130 36 Cd 9.128092 7.699304 9.475783 4.467166 10.631838 37 Se 8.772300 6.376802 9.751066 9.008712 10.390971 38 Se 5.167926 8.907793 5.170152 6.371335 6.243386 39 Cd 11.316783 6.850568 12.255374 10.134733 12.925083 40 Se 13.324408 7.006248 14.270125 10.541638 15.041301 41 Cd 7.690945 10.002120 7.518632 6.866632 8.515253 42 Se 10.026506 10.375303 9.972672 6.972085 11.006647 43 Cd 10.657445 4.529331 11.981530 4.564241 13.084517 44 Se 7.268666 6.305241 8.724102 6.206383 9.624335 45 Se 11.971342 6.943312 13.338001 7.029098 14.349658 46 Cd 9.817744 6.757036 11.228358 6.784425 12.159370 11 12 13 14 15 11 H 0.000000 12 Se 6.425613 0.000000 13 O 4.155590 6.039647 0.000000 14 Se 7.006560 4.879949 7.586764 0.000000 15 O 2.686780 7.179287 2.265940 7.924984 0.000000 16 Se 5.757281 4.535947 3.798254 4.548398 5.076941 17 O 3.171157 6.140728 3.517729 8.680055 3.333475 18 Se 11.028633 4.810279 9.758156 6.723756 11.346167 19 H 3.638035 7.908853 2.371760 8.632509 0.987649 20 Se 9.823678 4.882008 7.173112 8.208316 9.256485 21 H 3.957685 6.835560 4.252979 9.620962 4.061922 22 Cd 7.339696 2.692923 5.346877 6.780136 7.165272 23 S 2.903542 4.711732 3.627232 4.493275 3.476924 24 Cd 8.865810 2.695742 8.454551 4.998617 9.666171 25 Se 10.405347 8.175649 9.397134 4.799497 10.193753 26 H 3.098714 4.025417 2.600326 6.233567 3.274857 27 Se 11.374999 6.793145 10.741844 4.807524 11.816561 28 Se 8.745500 6.949616 4.960318 8.410445 7.059353 29 H 1.753568 4.995253 4.556890 6.266134 3.899532 30 Se 9.428051 8.546177 6.864372 7.149777 8.024812 31 Cd 9.227655 5.068494 9.380340 2.700078 10.128573 32 Cd 7.985288 6.742708 7.767898 2.688353 8.159613 33 Cd 7.015550 7.080037 5.314243 5.258430 6.002207 34 Cd 6.128747 5.203493 2.507969 7.123307 4.687219 35 Cd 12.283344 6.554170 11.431014 6.514435 12.778195 36 Cd 9.917666 6.637744 6.360356 9.380871 8.617537 37 Se 9.348778 4.467099 9.989034 4.431075 10.698673 38 Se 6.118849 4.461417 3.490867 8.104682 5.380336 39 Cd 11.932204 6.488837 12.169450 6.461856 13.108042 40 Se 13.971405 8.180539 13.634728 8.148530 14.830277 41 Cd 8.586581 6.513479 5.290138 10.238237 7.374389 42 Se 10.865051 8.268130 7.191223 11.655297 9.388869 43 Cd 10.676951 9.434188 8.953181 6.699237 9.798594 44 Se 6.964500 7.981754 6.861817 4.590870 6.722023 45 Se 11.757738 11.631348 10.479132 8.254355 10.865967 46 Cd 9.497849 10.158443 8.848730 6.560213 8.879596 16 17 18 19 20 16 Se 0.000000 17 O 6.317395 0.000000 18 Se 7.071245 10.701134 0.000000 19 H 5.439488 3.939151 11.896220 0.000000 20 Se 5.786599 8.550280 4.417638 9.539314 0.000000 21 H 7.230408 0.985342 11.347895 4.539204 9.042822 22 Cd 4.476027 6.117298 5.030702 7.628827 2.681104 23 S 3.113399 4.626739 8.739390 4.281729 7.915509 24 Cd 6.046179 8.835035 2.693375 10.368851 5.189376 25 Se 5.727828 11.821087 7.799463 10.510585 8.951108 26 H 3.844085 2.641441 8.474097 4.036881 6.765754 27 Se 7.096801 12.267368 4.621503 12.370673 7.812157 28 Se 4.170252 7.965494 8.009307 6.911168 4.705920 29 H 5.521337 3.096095 9.730633 4.877765 8.867936 30 Se 4.379458 10.156475 9.207810 7.921781 7.913521 31 Cd 6.085643 10.354001 4.913310 10.826337 7.757560 32 Cd 4.375714 9.777332 7.904718 8.624136 8.825717 33 Cd 2.721777 8.261958 8.935935 6.112968 7.971376 34 Cd 2.783220 5.314964 7.881116 4.769108 4.946430 35 Cd 8.168201 12.567300 2.738864 13.359482 6.880240 36 Cd 5.740924 8.479477 6.926743 8.613486 2.754430 37 Se 7.412753 10.064609 4.756187 11.515031 7.914211 38 Se 4.781930 4.112663 7.749175 5.684180 4.623778 39 Cd 9.310522 12.447318 4.523313 13.870109 8.669532 40 Se 10.526559 14.306625 4.624804 15.501439 9.036589 41 Cd 6.533089 6.275566 8.509531 7.392465 4.383741 42 Se 7.820456 8.741081 8.997485 9.259257 4.585604 43 Cd 5.810939 11.941269 9.451955 9.857430 9.405491 44 Se 4.521785 9.119806 10.118204 7.020670 10.057001 45 Se 7.792359 13.453883 12.002649 10.842461 12.009591 46 Cd 6.376194 11.512731 11.430815 8.970601 11.428718 21 22 23 24 25 21 H 0.000000 22 Cd 6.670341 0.000000 23 S 5.609748 5.721164 0.000000 24 Cd 9.516625 4.277827 6.816462 0.000000 25 Se 12.778370 8.816060 7.567443 7.713762 0.000000 26 H 3.568864 4.295133 2.532021 6.648902 9.252220 27 Se 13.134591 7.894111 8.649780 4.954738 4.429996 28 Se 8.575751 5.054032 6.832258 8.176975 7.930708 29 H 3.901410 6.257945 2.804829 7.428099 10.133708 30 Se 11.007051 7.946250 6.957227 9.222917 4.701844 31 Cd 11.223074 6.927994 6.741565 3.700756 5.149643 32 Cd 10.757920 7.887336 5.262861 6.906668 2.689895 33 Cd 9.187686 7.119328 4.518475 8.178538 4.626871 34 Cd 6.005545 3.768168 4.518030 7.159093 8.175290 35 Cd 13.315748 7.376773 9.764159 4.078692 6.899006 36 Cd 8.924339 4.133923 8.170854 7.549589 9.390605 37 Se 10.795132 6.759586 7.435046 2.761528 7.874334 38 Se 4.521842 2.726541 5.359239 6.750976 10.205959 39 Cd 13.144286 8.259115 9.868908 4.002204 8.675689 40 Se 15.003540 9.366100 11.675467 5.496598 9.068086 41 Cd 6.420461 4.030872 7.801622 8.279455 11.525121 42 Se 8.903193 5.586977 9.739178 9.492296 12.022923 43 Cd 12.866358 9.451942 8.000420 9.518358 2.749879 44 Se 10.086924 8.832210 4.723297 8.916663 4.660441 45 Se 14.385340 11.844789 9.375506 11.849419 4.560010 46 Cd 12.461214 10.712250 7.280550 10.726075 4.404808 26 27 28 29 30 26 H 0.000000 27 Se 9.674803 0.000000 28 Se 6.279702 9.245875 0.000000 29 H 2.477172 10.424554 8.644680 0.000000 30 Se 8.006658 8.006603 4.555167 9.643927 0.000000 31 Cd 7.867579 2.689022 9.176188 8.161512 8.291723 32 Cd 7.295521 5.158616 7.799941 7.755909 5.180880 33 Cd 6.063253 7.664500 5.171729 7.296111 2.660599 34 Cd 3.586408 9.203756 2.722758 5.984584 5.563785 35 Cd 10.141575 2.740902 9.654318 11.061341 9.616150 36 Cd 6.986295 9.472677 2.739574 9.405912 6.922178 37 Se 7.932575 4.789596 10.367624 7.906418 10.475930 38 Se 3.184260 10.182158 4.849965 5.475028 8.272058 39 Cd 10.274384 4.560068 11.685786 10.487023 11.736435 40 Se 12.028160 4.639924 12.235834 12.591780 12.217444 41 Cd 5.771018 11.475351 4.647777 8.086159 8.990918 42 Se 8.022231 12.039729 4.644054 10.431906 9.166692 43 Cd 9.573232 6.905712 7.012407 10.778322 2.744690 44 Se 7.029661 7.890543 7.839392 7.358078 4.901756 45 Se 11.274183 8.975371 9.188233 12.154814 4.641774 46 Cd 9.424918 8.594369 8.739387 9.977046 4.638400 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.364496 0.000000 33 Cd 7.088078 3.613044 0.000000 34 Cd 8.343424 7.141442 4.744428 0.000000 35 Cd 4.042170 7.460328 9.410069 9.662951 0.000000 36 Cd 9.517578 9.367632 7.451947 4.014210 9.081098 37 Se 2.767431 6.789880 9.078385 9.135859 4.566700 38 Se 8.984939 8.945854 7.249490 2.804279 10.008879 39 Cd 3.989564 8.344070 10.814257 10.941851 3.364790 40 Se 5.465266 9.470720 11.829358 12.037445 2.683290 41 Cd 10.781971 10.764082 8.701110 4.026025 10.981335 42 Se 11.898767 11.810685 9.602050 5.439931 11.403380 43 Cd 7.576380 4.209137 3.800228 7.770542 9.058190 44 Se 6.900715 2.764350 2.723321 6.950516 10.072249 45 Se 9.475693 5.566644 5.272948 9.775070 11.384577 46 Cd 8.355901 4.030878 3.865262 8.606158 11.024672 36 37 38 39 40 36 Cd 0.000000 37 Se 10.141280 0.000000 38 Se 4.516859 8.911889 0.000000 39 Cd 11.124915 2.645168 10.746514 0.000000 40 Se 11.467994 5.016844 12.032790 2.549305 0.000000 41 Cd 3.348214 10.782794 2.642174 12.218546 13.082921 42 Se 2.692855 12.159798 5.001758 13.201022 13.606356 43 Cd 9.023380 10.164469 10.283608 11.138567 11.456711 44 Se 9.961470 8.988295 9.064484 10.868856 12.154138 45 Se 11.456358 12.132337 12.388528 13.196333 13.603843 46 Cd 11.056088 10.817371 11.054409 12.300904 13.172897 41 42 43 44 45 41 Cd 0.000000 42 Se 2.544850 0.000000 43 Cd 11.270901 11.496923 0.000000 44 Se 10.932692 12.115918 4.592358 0.000000 45 Se 13.493471 13.795517 2.689361 5.026185 0.000000 46 Cd 12.560122 13.319075 3.383813 2.657232 2.548265 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.051014 -0.193297 2.709505 2 6 0 4.566740 1.224554 3.869178 3 34 0 -0.514204 0.125834 -3.202074 4 6 0 3.430765 0.399130 4.441223 5 48 0 -0.133558 -2.401535 -2.302030 6 6 0 3.474243 0.165488 5.965216 7 48 0 -2.742683 0.950251 -1.877600 8 6 0 4.669928 -0.609700 6.495170 9 48 0 1.628701 1.646989 -2.346102 10 8 0 4.895866 -0.865255 7.678420 11 1 0 3.422025 1.102506 6.528300 12 34 0 0.495492 -2.864464 2.406766 13 8 0 5.055959 1.083833 2.707457 14 34 0 -2.528445 0.941893 2.832628 15 8 0 5.075917 2.166751 4.697777 16 34 0 1.642666 1.311248 1.056866 17 8 0 5.498108 -1.048409 5.470149 18 34 0 -2.006182 -4.187655 -1.482910 19 1 0 5.799103 2.694995 4.281351 20 34 0 2.318063 -3.506459 -2.076545 21 1 0 6.271768 -1.550192 5.817368 22 48 0 2.449500 -3.063843 0.564503 23 16 0 1.744661 1.323141 4.168570 24 48 0 -1.739810 -3.699342 1.152401 25 34 0 -3.151126 3.520839 -1.166931 26 1 0 3.427682 -0.550438 3.907275 27 34 0 -4.853640 -0.568307 -1.094845 28 34 0 4.227421 0.793591 -2.174555 29 1 0 2.566736 -0.397993 6.225014 30 34 0 1.384830 4.351837 -2.084471 31 48 0 -4.043777 -0.819316 1.457008 32 48 0 -2.301514 3.181238 1.362568 33 48 0 1.133256 3.932671 0.530830 34 48 0 4.170326 0.287831 0.500209 35 48 0 -4.548623 -3.208705 -1.764031 36 48 0 4.358284 -1.846482 -2.894384 37 34 0 -3.940088 -3.257709 2.761677 38 34 0 4.831492 -2.213213 1.582623 39 48 0 -5.671103 -4.449386 1.155312 40 34 0 -6.569864 -4.878079 -1.191474 41 48 0 6.350469 -2.962028 -0.445447 42 34 0 6.790830 -3.000133 -2.951617 43 48 0 -1.221995 5.206940 -2.165605 44 34 0 -0.532978 5.050676 2.372081 45 34 0 -1.684291 7.809240 -1.668630 46 48 0 -1.207250 7.004013 0.701537 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0097328 0.0093969 0.0066607 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5376.4109471164 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20249 LenP2D= 50635. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7537 S= 0.5018 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1384.40607207 A.U. after 15 cycles Convg = 0.6382D-08 -V/T = 2.1931 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20249 LenP2D= 50635. 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 0.003605719 0.002676663 0.000384025 2 6 0.006321587 -0.012370000 0.013235400 3 34 -0.000349380 0.000944061 -0.002206527 4 6 -0.002988993 0.002187391 -0.003432927 5 48 -0.000422228 -0.000789403 0.001470141 6 6 0.001705443 0.001213064 -0.001361278 7 48 0.001120782 -0.001613411 0.001716677 8 6 0.001544710 -0.002490007 0.007859129 9 48 0.003797688 0.000722509 0.001438353 10 8 -0.000214620 0.002496056 -0.005820538 11 1 -0.001435010 -0.001175214 0.001275585 12 34 -0.001239679 0.002057049 -0.000148896 13 8 -0.005909625 0.013286691 0.001839680 14 34 0.000507417 0.000587230 -0.000879836 15 8 -0.003997724 0.002360785 -0.007928589 16 34 0.000541295 -0.003532957 0.001257715 17 8 -0.001555514 -0.002094688 -0.001037017 18 34 -0.000518674 -0.001887631 -0.001127283 19 1 0.002409142 0.002550747 0.001041077 20 34 -0.000073812 0.001265269 0.001147285 21 1 0.000222480 0.000742920 0.001135273 22 48 0.000240382 -0.000499299 0.000452566 23 16 -0.000725503 -0.005593509 0.000264235 24 48 0.000183506 0.000092250 -0.000020620 25 34 0.000590113 0.000449095 -0.000102405 26 1 -0.000159748 0.000671282 0.001804365 27 34 -0.001640246 -0.001309501 -0.000824779 28 34 -0.001562300 0.001648168 -0.000462698 29 1 0.000966257 -0.001042017 -0.003402364 30 34 0.000005663 -0.001133318 0.000480439 31 48 0.000109795 0.000053899 -0.000461280 32 48 0.001016158 0.000784759 0.000535890 33 48 -0.002611707 0.000452199 -0.001985673 34 48 0.003372686 -0.001394487 -0.007242970 35 48 0.001198016 0.001910882 0.000221814 36 48 0.001052401 -0.001292766 -0.001221264 37 34 0.000091037 0.001037006 0.001310414 38 34 -0.000816669 -0.001678408 0.000198923 39 48 -0.000071657 -0.000430994 0.000408098 40 34 -0.000160830 0.000007140 -0.000102608 41 48 -0.000336652 0.000670229 0.000522666 42 34 -0.000088023 0.000037969 0.000482417 43 48 -0.002007089 0.000506703 -0.000252092 44 34 -0.002045311 -0.001095378 -0.000956318 45 34 0.000093784 -0.000203361 -0.000406511 46 48 0.000234938 0.000214332 0.000902305 ------------------------------------------------------------------- Cartesian Forces: Max 0.013286691 RMS 0.002811224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019468307 RMS 0.003036413 Search for a local minimum. Step number 30 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 29 30 DE= -3.04D-03 DEPred=-8.96D-03 R= 3.40D-01 Trust test= 3.40D-01 RLast= 1.02D+00 DXMaxT set to 1.30D+00 ITU= 0 1 1 0 -1 1 1 1 1 -1 1 0 -1 1 -1 1 1 0 -1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00292 0.00382 0.00467 0.00681 Eigenvalues --- 0.00771 0.00800 0.00885 0.01119 0.01128 Eigenvalues --- 0.01186 0.01366 0.01436 0.01550 0.01577 Eigenvalues --- 0.01645 0.01851 0.02042 0.02097 0.02354 Eigenvalues --- 0.02748 0.02892 0.03183 0.03725 0.03945 Eigenvalues --- 0.04127 0.04272 0.04449 0.04611 0.04729 Eigenvalues --- 0.04887 0.04969 0.05085 0.05251 0.05398 Eigenvalues --- 0.05461 0.05598 0.05951 0.06229 0.06902 Eigenvalues --- 0.07053 0.07139 0.07350 0.07363 0.07606 Eigenvalues --- 0.07676 0.07758 0.08071 0.08151 0.08268 Eigenvalues --- 0.08303 0.08470 0.08600 0.08656 0.08787 Eigenvalues --- 0.08838 0.08877 0.08901 0.08952 0.09010 Eigenvalues --- 0.09045 0.09062 0.09116 0.09266 0.09350 Eigenvalues --- 0.09389 0.09446 0.09505 0.09608 0.09679 Eigenvalues --- 0.09691 0.09759 0.09770 0.09906 0.10074 Eigenvalues --- 0.10133 0.10199 0.10220 0.10288 0.10568 Eigenvalues --- 0.10672 0.10942 0.10964 0.11372 0.11423 Eigenvalues --- 0.11720 0.11978 0.12081 0.12396 0.12437 Eigenvalues --- 0.12604 0.12821 0.13075 0.13343 0.13567 Eigenvalues --- 0.13754 0.14330 0.14440 0.14794 0.14926 Eigenvalues --- 0.15071 0.15167 0.15692 0.16096 0.16143 Eigenvalues --- 0.16434 0.17561 0.17645 0.17837 0.18050 Eigenvalues --- 0.18639 0.19906 0.22520 0.24424 0.24699 Eigenvalues --- 0.25498 0.26213 0.27050 0.28881 0.29501 Eigenvalues --- 0.32713 0.37191 0.37302 0.37307 0.39847 Eigenvalues --- 0.40903 0.43124 0.55222 0.55655 0.59555 Eigenvalues --- 0.71272 0.99270 RFO step: Lambda=-9.78759727D-03 EMin= 2.28983493D-03 Quartic linear search produced a step of -0.34615. Iteration 1 RMS(Cart)= 0.13662228 RMS(Int)= 0.00422852 Iteration 2 RMS(Cart)= 0.01046270 RMS(Int)= 0.00098179 Iteration 3 RMS(Cart)= 0.00005980 RMS(Int)= 0.00098147 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.18400 0.00017 0.00151 -0.01892 -0.01725 5.16675 R2 5.15500 -0.00027 -0.00662 0.00891 0.00199 5.15699 R3 5.29913 0.00175 0.01913 0.01569 0.03185 5.33098 R4 5.22772 -0.00308 -0.02362 0.05240 0.02878 5.25650 R5 2.86529 -0.00523 -0.00415 0.01161 0.00747 2.87275 R6 2.39685 -0.00970 -0.00746 -0.00029 -0.00775 2.38910 R7 2.55887 0.00570 0.00622 0.01307 0.01929 2.57816 R8 5.12062 -0.00188 0.00226 -0.02208 -0.01955 5.10108 R9 5.14062 -0.00124 -0.00039 -0.01773 -0.01777 5.12285 R10 5.22284 -0.00076 -0.00830 -0.01326 -0.02073 5.20211 R11 2.91474 0.00033 -0.00585 0.02121 0.01536 2.93010 R12 3.66971 -0.00842 -0.00736 0.00433 -0.00302 3.66669 R13 2.05867 0.00071 0.00031 -0.00309 -0.00278 2.05589 R14 5.12945 -0.00026 -0.00286 -0.00452 -0.00744 5.12201 R15 5.09951 -0.00083 0.00054 -0.00575 -0.00578 5.09373 R16 2.87302 -0.00072 -0.00119 0.00538 0.00419 2.87721 R17 2.06819 0.00035 0.00071 -0.00352 -0.00281 2.06538 R18 2.07747 -0.00130 0.00125 -0.00766 -0.00641 2.07106 R19 5.09869 -0.00003 0.00068 0.00059 0.00109 5.09978 R20 5.13187 0.00020 -0.00167 -0.00658 -0.00797 5.12391 R21 2.32708 0.00606 0.00205 -0.00098 0.00107 2.32815 R22 2.62462 0.00064 -0.00062 -0.00043 -0.00106 2.62357 R23 5.17904 0.00034 -0.00438 -0.00473 -0.00752 5.17153 R24 5.15592 0.00236 -0.00570 0.01664 0.01219 5.16811 R25 5.08889 -0.00006 0.00371 0.00234 0.00774 5.09662 R26 5.09421 0.00049 0.00225 0.00237 0.00492 5.09913 R27 5.10241 0.00019 -0.00482 0.01457 0.00926 5.11167 R28 5.08025 0.00120 0.00064 0.01077 0.01304 5.09329 R29 1.86639 -0.00335 0.00050 -0.00899 -0.00850 1.85789 R30 5.14341 0.00064 -0.00658 0.02352 0.01461 5.15803 R31 5.25952 0.00247 -0.02478 0.06453 0.03753 5.29705 R32 1.86203 -0.00091 0.00075 -0.00594 -0.00519 1.85684 R33 5.08974 0.00080 -0.00093 0.00510 0.00426 5.09400 R34 5.17570 0.00099 0.00205 0.00942 0.01110 5.18680 R35 5.06655 -0.00121 0.00237 -0.00330 0.00008 5.06664 R36 5.20512 0.00073 -0.00272 0.01320 0.01054 5.21565 R37 5.15242 0.00158 0.01400 -0.00426 0.01009 5.16250 R38 5.21853 0.00054 0.00208 0.00247 0.00492 5.22345 R39 5.08317 -0.00003 -0.00097 0.00666 0.00628 5.08944 R40 5.19652 0.00114 -0.00032 0.00683 0.00676 5.20328 R41 5.08151 0.00120 -0.00167 0.00682 0.00495 5.08647 R42 5.17955 0.00113 0.00180 0.00888 0.01035 5.18991 R43 5.14527 0.00086 -0.00932 0.00110 -0.00903 5.13624 R44 5.17704 0.00102 0.00464 0.00413 0.00916 5.18620 R45 5.02780 -0.00001 0.00623 -0.00873 -0.00268 5.02513 R46 5.18671 0.00160 0.00366 0.00705 0.01112 5.19784 R47 5.22969 -0.00067 0.00223 -0.00381 -0.00137 5.22832 R48 5.22386 0.00256 0.00501 0.00996 0.01578 5.23964 R49 5.14633 -0.00027 0.00383 -0.00117 0.00245 5.14878 R50 5.29932 -0.00210 -0.02078 0.03277 0.01172 5.31104 R51 6.35853 -0.00036 -0.00280 -0.00287 -0.00576 6.35277 R52 5.07068 -0.00002 -0.00147 -0.00027 -0.00173 5.06896 R53 6.32721 -0.00064 0.00555 -0.01200 -0.00662 6.32059 R54 5.08876 -0.00029 -0.00393 0.00343 -0.00050 5.08826 R55 4.99864 -0.00043 -0.00090 -0.00258 -0.00359 4.99506 R56 4.99299 -0.00029 0.00200 -0.00602 -0.00427 4.98872 R57 4.81749 -0.00041 0.00236 -0.01104 -0.00874 4.80875 R58 4.80907 0.00026 0.00334 -0.01069 -0.00749 4.80158 R59 5.08216 0.00001 -0.00279 0.00092 -0.00184 5.08031 R60 6.39448 -0.00052 -0.00510 0.00352 -0.00152 6.39296 R61 5.02144 -0.00023 -0.00304 0.00325 -0.00011 5.02133 R62 4.81552 -0.00045 0.00312 -0.01450 -0.01157 4.80395 A1 2.20323 0.00010 -0.00306 -0.00741 -0.00928 2.19395 A2 1.91460 0.00023 0.00541 -0.00409 0.00113 1.91574 A3 2.05178 0.00135 -0.00511 0.02633 0.02145 2.07323 A4 1.93035 0.00187 0.01024 -0.02164 -0.01280 1.91755 A5 1.91515 0.00182 0.00727 0.00084 0.00647 1.92162 A6 1.18605 -0.01052 -0.02101 0.00392 -0.01667 1.16939 A7 2.18234 -0.00310 -0.00362 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D96 0.16193 -0.00002 0.00551 -0.00638 -0.00097 0.16096 D97 2.98227 -0.00024 0.00437 0.00102 0.00535 2.98762 D98 1.76614 -0.00178 0.00413 0.00054 0.00455 1.77069 D99 -1.11775 -0.00196 0.00500 -0.00800 -0.00317 -1.12091 D100 -0.12705 -0.00026 -0.00617 0.00556 -0.00056 -0.12761 D101 -3.01094 -0.00044 -0.00531 -0.00297 -0.00827 -3.01921 D102 -2.32330 0.00040 0.06318 -0.07489 -0.01039 -2.33369 D103 0.34876 0.00001 0.06082 -0.07689 -0.01475 0.33401 D104 1.09092 0.00197 -0.07760 0.08707 0.00931 1.10023 D105 -2.52021 0.00158 -0.07996 0.08508 0.00495 -2.51525 D106 2.36360 0.00000 -0.07199 0.08368 0.01250 2.37610 D107 0.02484 0.00164 -0.11779 0.14789 0.03060 0.05544 D108 -1.04191 -0.00141 0.06582 -0.06584 -0.00247 -1.04439 D109 2.90251 0.00023 0.02002 -0.00163 0.01562 2.91814 D110 -0.50745 0.00037 0.00443 -0.00708 -0.00294 -0.51039 D111 2.29778 0.00045 -0.00104 0.00318 0.00194 2.29972 D112 -2.48263 -0.00005 0.00272 -0.00638 -0.00386 -2.48648 D113 0.32260 0.00003 -0.00275 0.00388 0.00102 0.32362 D114 -0.70229 -0.00006 -0.00062 -0.00662 -0.00747 -0.70976 D115 -2.43305 -0.00068 -0.00094 -0.00893 -0.01022 -2.44327 D116 3.06189 -0.00077 -0.00190 -0.00687 -0.00908 3.05281 D117 1.03830 0.00070 0.00189 0.00159 0.00362 1.04192 D118 -0.69246 0.00008 0.00157 -0.00073 0.00087 -0.69159 D119 -1.48071 -0.00001 0.00061 0.00133 0.00201 -1.47869 D120 0.48441 -0.00036 0.00643 -0.00806 -0.00122 0.48319 D121 -2.42889 -0.00075 0.01145 -0.02268 -0.01138 -2.44028 D122 2.48481 0.00013 0.00682 -0.00711 -0.00021 2.48460 D123 -0.42849 -0.00026 0.01183 -0.02173 -0.01037 -0.43886 D124 0.72960 -0.00041 -0.00235 0.00556 0.00387 0.73347 D125 2.49159 -0.00039 -0.00441 0.01212 0.00882 2.50040 D126 -3.02621 0.00001 -0.00309 0.01062 0.00841 -3.01780 D127 -0.97663 0.00011 -0.00834 0.01066 0.00243 -0.97420 D128 0.78536 0.00012 -0.01041 0.01722 0.00737 0.79273 D129 1.55075 0.00052 -0.00909 0.01572 0.00696 1.55771 D130 -1.62712 0.00083 -0.00646 0.01273 0.00513 -1.62200 D131 3.00138 0.00007 0.00022 0.00043 0.00056 3.00194 D132 1.32954 0.00118 -0.01225 0.02802 0.01494 1.34447 D133 -0.32514 0.00042 -0.00557 0.01573 0.01037 -0.31478 D134 1.58459 -0.00131 -0.00410 -0.00140 -0.00515 1.57944 D135 -3.05075 -0.00085 -0.00301 0.00133 -0.00150 -3.05225 D136 -1.27062 -0.00078 0.00055 -0.00912 -0.00829 -1.27891 D137 0.37723 -0.00032 0.00165 -0.00638 -0.00464 0.37259 D138 -0.55113 -0.00025 0.00408 -0.00677 -0.00290 -0.55403 D139 2.32659 0.00017 0.00206 0.00414 0.00634 2.33293 D140 -2.54143 -0.00016 0.00240 -0.00522 -0.00292 -2.54434 D141 0.33630 0.00026 0.00038 0.00569 0.00632 0.34261 D142 -0.72880 -0.00024 0.00181 -0.00954 -0.00781 -0.73661 D143 3.05603 -0.00045 -0.00201 -0.00567 -0.00807 3.04796 D144 -2.46528 -0.00062 0.00051 -0.01226 -0.01240 -2.47767 D145 1.01399 0.00008 0.00324 -0.00210 0.00144 1.01543 D146 -1.48436 -0.00014 -0.00058 0.00177 0.00117 -1.48318 D147 -0.72248 -0.00031 0.00195 -0.00481 -0.00315 -0.72563 D148 0.49002 0.00053 -0.00262 0.00828 0.00592 0.49594 D149 -2.28706 0.00062 -0.00192 -0.00044 -0.00211 -2.28917 D150 2.46765 0.00043 -0.00050 0.00656 0.00640 2.47405 D151 -0.30943 0.00051 0.00019 -0.00216 -0.00163 -0.31106 D152 0.67598 -0.00009 0.00199 0.00586 0.00792 0.68391 D153 2.39571 0.00066 0.00302 0.00787 0.01098 2.40670 D154 -3.09173 0.00070 0.00391 0.00574 0.00979 -3.08194 D155 -1.04002 -0.00115 -0.00079 -0.00298 -0.00398 -1.04401 D156 0.67971 -0.00040 0.00024 -0.00096 -0.00092 0.67879 D157 1.47545 -0.00036 0.00113 -0.00310 -0.00211 1.47333 D158 -0.11434 -0.00130 -0.02450 0.01088 -0.01310 -0.12744 D159 2.16910 -0.00141 0.01179 -0.03248 -0.02182 2.14728 D160 -2.03170 -0.00049 -0.03412 0.02515 -0.00845 -2.04015 D161 0.25175 -0.00060 0.00217 -0.01821 -0.01717 0.23458 D162 -0.67873 -0.00009 0.00576 -0.01020 -0.00442 -0.68315 D163 -2.36004 -0.00054 0.00191 -0.00982 -0.00765 -2.36768 D164 3.09444 -0.00052 0.00389 -0.01138 -0.00754 3.08690 D165 1.02611 0.00089 0.00504 0.00770 0.01322 1.03932 D166 -0.65520 0.00045 0.00119 0.00808 0.00999 -0.64521 D167 -1.48390 0.00046 0.00317 0.00652 0.01009 -1.47381 D168 0.13822 0.00021 0.02470 -0.02222 0.00234 0.14056 D169 -2.41400 0.00076 0.02287 -0.01254 0.01151 -2.40249 D170 2.11197 0.00036 0.02453 -0.01987 0.00406 2.11603 D171 -0.44026 0.00091 0.02271 -0.01020 0.01323 -0.42703 D172 0.55690 -0.00011 0.01489 -0.01808 -0.00302 0.55387 D173 3.03334 0.00023 0.02181 -0.02493 -0.00274 3.03060 D174 2.22390 0.00008 0.02116 -0.02320 -0.00192 2.22199 D175 -0.95080 -0.00072 -0.01419 0.00335 -0.01087 -0.96167 D176 1.52564 -0.00038 -0.00728 -0.00350 -0.01059 1.51505 D177 0.71621 -0.00053 -0.00792 -0.00178 -0.00977 0.70644 D178 -1.55666 0.00044 0.00154 0.00054 0.00198 -1.55468 D179 3.06831 0.00025 0.00077 -0.00144 -0.00094 3.06737 D180 1.27744 0.00001 0.00081 0.00757 0.00828 1.28572 D181 -0.38077 -0.00018 0.00005 0.00559 0.00536 -0.37541 D182 1.72125 0.00023 -0.01094 0.01326 0.00309 1.72434 D183 -2.97289 0.00001 -0.00650 0.00685 0.00037 -2.97252 D184 -1.18704 -0.00012 -0.00910 0.00319 -0.00524 -1.19227 D185 0.40201 -0.00034 -0.00466 -0.00322 -0.00795 0.39405 D186 -1.10665 0.00146 -0.03044 0.03978 0.01048 -1.09617 D187 -2.77952 0.00077 -0.03067 0.03591 0.00572 -2.77380 D188 1.43051 0.00000 -0.02254 0.02002 -0.00266 1.42785 D189 -0.24237 -0.00068 -0.02277 0.01615 -0.00741 -0.24978 D190 0.86827 -0.00141 0.06760 -0.08483 -0.01670 0.85157 D191 2.56079 -0.00206 0.06535 -0.07926 -0.01264 2.54815 D192 -1.26624 0.00104 0.00042 0.00835 0.00911 -1.25713 D193 0.42628 0.00038 -0.00184 0.01391 0.01317 0.43945 D194 1.01349 -0.00016 -0.00133 -0.00257 -0.00402 1.00948 D195 -1.00866 0.00045 0.00048 0.00442 0.00491 -1.00375 D196 -1.05900 -0.00044 0.00628 -0.00778 -0.00154 -1.06054 D197 1.00905 -0.00066 0.00045 -0.00886 -0.00797 1.00108 D198 -0.74236 0.00037 -0.00030 0.00389 0.00355 -0.73881 D199 -0.74926 0.00007 -0.00063 0.00314 0.00246 -0.74680 D200 0.73175 -0.00006 0.00032 -0.00415 -0.00382 0.72792 D201 0.72484 -0.00036 -0.00001 -0.00490 -0.00491 0.71993 D202 0.77237 -0.00038 -0.00323 -0.00139 -0.00429 0.76808 D203 0.86011 -0.00011 -0.00817 0.00793 0.00024 0.86035 D204 -0.73749 -0.00033 0.00137 -0.00502 -0.00384 -0.74133 D205 -0.64974 -0.00006 -0.00356 0.00430 0.00068 -0.64905 D206 1.03629 -0.00023 -0.00301 0.00042 -0.00269 1.03360 D207 -1.02595 0.00011 0.00184 0.00561 0.00692 -1.01903 D208 -0.79891 0.00002 0.00685 -0.00282 0.00383 -0.79507 D209 -0.83167 -0.00048 0.00556 -0.00968 -0.00420 -0.83587 D210 0.64099 0.00020 0.01194 -0.01268 -0.00092 0.64007 D211 0.60823 -0.00030 0.01065 -0.01954 -0.00895 0.59928 Item Value Threshold Converged? Maximum Force 0.019468 0.000450 NO RMS Force 0.003036 0.000300 NO Maximum Displacement 0.871005 0.001800 NO RMS Displacement 0.142360 0.001200 NO Predicted change in Energy=-7.553250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.242766 1.788784 -4.016732 2 6 0 -5.144308 -1.932046 -7.131893 3 34 0 -4.821173 -0.807416 1.347674 4 6 0 -4.361562 -0.629328 -7.166922 5 48 0 -2.247924 -0.361549 0.664878 6 6 0 -4.048579 -0.092927 -8.587657 7 48 0 -5.955635 1.650082 1.197180 8 6 0 -3.207387 -0.986394 -9.488929 9 48 0 -5.924333 -2.390488 -0.615749 10 8 0 -2.893477 -0.725004 -10.651242 11 1 0 -4.971943 0.122153 -9.131422 12 34 0 -1.541517 1.510600 -3.698438 13 8 0 -5.135392 -2.773718 -6.188571 14 34 0 -5.762092 3.826118 -3.022677 15 8 0 -5.950657 -2.151064 -8.210392 16 34 0 -5.519081 -0.680969 -3.537594 17 8 0 -2.788291 -2.140077 -8.840211 18 34 0 -0.769979 1.879855 1.036823 19 1 0 -6.472529 -2.981404 -8.141291 20 34 0 -0.745175 -2.201806 -0.608250 21 1 0 -2.206587 -2.692050 -9.408049 22 48 0 -1.074342 -1.054649 -3.009132 23 16 0 -5.440162 0.724969 -6.290923 24 48 0 -1.124842 2.909544 -1.428989 25 34 0 -8.529783 2.041085 0.487396 26 1 0 -3.446621 -0.773642 -6.596271 27 34 0 -4.792667 4.049890 1.687505 28 34 0 -4.669220 -4.418770 -1.957405 29 1 0 -3.514140 0.858545 -8.486655 30 34 0 -8.630428 -2.407977 -1.010866 31 48 0 -4.321973 4.662085 -0.890983 32 48 0 -7.979882 2.614327 -2.086010 33 48 0 -8.211215 -0.837821 -3.115650 34 48 0 -4.083320 -2.996085 -4.197965 35 48 0 -2.156488 3.804616 2.417573 36 48 0 -2.069320 -4.574524 -1.092478 37 34 0 -1.860359 5.549494 -1.789670 38 34 0 -1.454810 -2.708142 -5.150244 39 48 0 -1.026086 6.380493 0.576826 40 34 0 -0.829122 6.036324 3.090417 41 48 0 -0.538138 -4.923662 -4.045558 42 34 0 -0.528178 -6.544761 -2.089019 43 48 0 -9.918011 -0.323885 0.239877 44 34 0 -9.533584 1.368111 -4.014953 45 34 0 -12.544744 -0.014933 -0.242040 46 48 0 -11.611181 0.866015 -2.436323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.935745 0.000000 3 Se 5.987626 8.559923 0.000000 4 C 3.973043 1.520195 8.528852 0.000000 5 Cd 5.524563 8.464346 2.699374 8.116420 0.000000 6 C 4.946908 2.588867 9.990906 1.550540 9.429949 7 Cd 5.489812 9.102931 2.710895 8.814476 4.251720 8 C 6.222424 3.193985 10.957569 2.617505 10.218161 9 Cd 5.644526 6.578659 2.752837 6.961452 4.390056 10 O 7.221941 4.348449 12.153057 3.782184 11.340345 11 H 5.428573 2.871856 10.521325 2.190102 10.179476 12 Se 2.734126 6.051490 6.449232 4.956040 4.800258 13 O 5.131285 1.264259 7.794874 2.480805 7.818299 14 Se 2.728961 7.100969 6.438551 6.243977 6.594240 15 O 6.002172 1.364304 9.717909 2.435104 9.781769 16 Se 2.821034 3.824217 4.936488 3.809795 5.335098 17 O 6.388849 2.917609 10.473853 2.749080 9.685137 18 Se 6.132452 10.019644 4.871368 9.300371 2.710452 19 H 6.688686 1.970838 9.873888 3.307240 10.112346 20 Se 6.306798 7.872933 4.731143 7.652916 2.695488 21 H 7.300012 3.793244 11.228245 3.731138 10.339091 22 Cd 4.374846 5.859318 5.751663 5.317324 3.918678 23 S 2.781618 2.802586 7.815339 1.940327 7.730076 24 Cd 4.204042 8.492363 5.931991 7.478225 4.042975 25 Se 6.223291 9.235842 4.754768 9.115578 6.727994 26 H 3.722082 2.123896 8.062059 1.087928 7.370955 27 Se 6.160626 10.662504 4.869263 10.024062 5.194447 28 Se 6.554115 5.760628 4.897807 6.449310 5.403711 29 H 4.623467 3.504316 10.059711 2.161848 9.318932 30 Se 6.774925 7.060207 4.757618 7.699600 6.908860 31 Cd 4.246462 9.116346 5.930956 8.209021 5.653254 32 Cd 4.286636 7.360090 5.785841 7.030590 7.019869 33 Cd 4.843510 5.170440 5.604871 5.592504 7.076728 34 Cd 4.790954 3.296333 6.007396 3.807055 5.827238 35 Cd 7.058075 11.533806 5.432869 10.788177 4.520755 36 Cd 7.332586 7.274117 5.264802 7.597225 4.568300 37 Se 4.977812 9.762025 7.682425 8.564386 6.412132 38 Se 5.411089 4.259302 7.560959 4.103373 6.320694 39 Cd 7.247869 12.061609 8.164737 10.964882 6.852428 40 Se 8.955788 13.660578 8.112361 12.732716 6.987776 41 Cd 7.666944 6.300162 8.023392 6.542385 6.776759 42 Se 9.325353 8.247204 7.947187 8.687479 6.983809 43 Cd 7.402061 8.928461 5.238204 9.264345 7.681946 44 Se 5.307516 6.314435 7.463076 6.377655 8.830254 45 Se 9.296480 10.291348 7.925199 10.737595 10.342493 46 Cd 7.592282 8.467465 7.951303 8.784736 9.939565 6 7 8 9 10 6 C 0.000000 7 Cd 10.120177 0.000000 8 C 1.522556 11.344461 0.000000 9 Cd 8.505796 4.428758 9.385447 0.000000 10 O 2.447890 12.466072 1.232004 10.614662 0.000000 11 H 1.092950 10.487241 2.114319 8.929563 2.710636 12 Se 5.723733 6.593252 6.522261 6.628012 7.427463 13 O 3.758114 8.648244 4.219491 5.641422 5.398041 14 Se 7.018835 4.751819 8.455720 6.668270 9.334702 15 O 2.827748 10.146484 3.242937 7.598462 4.163862 16 Se 5.292571 5.295514 6.391839 3.409379 7.582857 17 O 2.417216 11.186893 1.388331 8.805637 2.300724 18 Se 10.357206 5.193220 11.178005 6.894504 12.161637 19 H 3.797114 10.436708 4.056765 7.568585 4.919431 20 Se 8.889926 6.726478 9.295493 5.182599 10.375830 21 H 3.289592 12.057377 1.979244 9.550765 2.426235 22 Cd 6.394602 6.988251 6.822192 5.570922 7.862554 23 S 2.807213 7.562621 4.259259 6.492156 5.253609 24 Cd 8.295155 5.640884 9.191189 7.196307 10.069159 25 Se 10.343684 2.698687 11.705580 5.257769 12.786260 26 H 2.188915 8.538587 2.910321 6.672323 4.092814 27 Se 11.103853 2.711455 12.360823 6.932829 13.366047 28 Se 7.940930 6.959687 8.404881 2.736655 9.611450 29 H 1.095959 10.018188 2.121898 8.849656 2.752869 30 Se 9.152080 5.338336 10.164046 2.734844 11.343802 31 Cd 9.051170 4.012660 10.347574 7.237548 11.239394 32 Cd 8.065716 3.975762 9.515519 5.606703 10.506467 33 Cd 6.915581 5.466060 8.104261 3.726944 9.223676 34 Cd 5.262978 7.362066 5.727166 4.072880 6.943942 35 Cd 11.827339 4.534853 12.877226 7.859836 13.851157 36 Cd 8.954323 7.687113 9.201645 4.456278 10.337698 37 Se 9.101531 6.395152 10.188764 8.996516 10.907068 38 Se 5.038134 8.918595 4.985994 6.374888 6.021925 39 Cd 11.620171 6.860181 12.662880 10.116579 13.418076 40 Se 13.576083 7.007467 14.601872 10.521787 15.453489 41 Cd 7.502658 10.002484 7.228919 6.869619 8.173825 42 Se 9.810794 10.363968 9.634951 6.967568 10.619599 43 Cd 10.603251 4.529172 11.837275 4.577380 12.966166 44 Se 7.289001 6.328314 8.690735 6.221603 9.618341 45 Se 11.909670 6.946941 13.177061 7.043632 14.212763 46 Cd 9.795480 6.767741 11.126294 6.801437 12.083650 11 12 13 14 15 11 H 0.000000 12 Se 6.573654 0.000000 13 O 4.131968 6.121445 0.000000 14 Se 7.187521 4.861228 7.346664 0.000000 15 O 2.640775 7.294246 2.267182 7.916732 0.000000 16 Se 5.677612 4.544212 3.399190 4.542910 4.917568 17 O 3.157662 6.428041 3.597441 8.847750 3.224493 18 Se 11.141778 4.811893 9.639445 6.722252 11.340137 19 H 3.586668 8.014482 2.375749 8.546770 0.983153 20 Se 9.793406 4.895445 7.123277 8.205777 9.213695 21 H 3.955181 7.120691 4.353115 9.792910 3.968011 22 Cd 7.352454 2.697016 5.436557 6.767353 7.213437 23 S 2.941267 4.747381 3.513427 4.516879 3.495215 24 Cd 9.049707 2.698344 8.428381 4.988391 9.740927 25 Se 10.433704 8.163240 8.903525 4.813219 9.993874 26 H 3.091286 4.152664 2.649240 6.268156 3.282205 27 Se 11.511231 6.784273 10.426488 4.814112 11.737169 28 Se 8.495772 6.926122 4.563582 8.384948 6.773804 29 H 1.755901 5.219525 4.593799 6.611719 3.882098 30 Se 9.259023 8.534105 6.257609 7.151131 7.686374 31 Cd 9.430709 5.054167 9.166093 2.704977 10.131404 32 Cd 8.055834 6.728350 7.345281 2.695251 8.020895 33 Cd 6.899561 7.095040 4.759330 5.268697 5.726353 34 Cd 5.903563 5.198125 2.262480 7.123344 4.505616 35 Cd 12.444541 6.560967 11.234503 6.526651 12.760073 36 Cd 9.752365 6.640658 6.214005 9.377261 8.461834 37 Se 9.645689 4.478585 9.967550 4.440029 10.828426 38 Se 6.019183 4.462403 3.824802 8.110227 5.466944 39 Cd 12.206010 6.500724 12.101925 6.473871 13.200532 40 Se 14.195553 8.190130 13.500386 8.160216 14.865117 41 Cd 8.425253 6.521272 5.509039 10.241809 7.370787 42 Se 10.667250 8.276831 7.228659 11.654214 9.283267 43 Cd 10.605837 9.436171 8.378548 6.718515 9.512388 44 Se 6.967011 7.999602 6.420549 4.609833 6.543979 45 Se 11.678494 11.633785 9.892958 8.275868 10.561235 46 Cd 9.458180 10.168902 8.322431 6.581631 8.630421 16 17 18 19 20 16 Se 0.000000 17 O 6.140354 0.000000 18 Se 7.073689 10.853075 0.000000 19 H 5.234032 3.843167 11.848573 0.000000 20 Se 5.803807 8.481940 4.400777 9.495107 0.000000 21 H 7.034152 0.982595 11.491801 4.459446 8.933785 22 Cd 4.491615 6.173917 5.007365 7.693624 2.681148 23 S 3.092525 4.662593 8.765856 4.269291 7.931058 24 Cd 6.053705 9.120962 2.695630 10.409420 5.190728 25 Se 5.716157 11.723954 7.780900 10.193720 8.933234 26 H 3.695833 2.708470 8.512907 4.051841 6.722637 27 Se 7.085927 12.376026 4.616758 12.201076 7.793355 28 Se 4.146133 7.490217 7.990129 6.599878 4.704602 29 H 5.557256 3.105414 9.963440 4.859686 8.893941 30 Se 4.364332 9.772460 9.185052 7.471834 7.898216 31 Cd 6.081599 10.574110 4.906516 10.752431 7.745090 32 Cd 4.361378 9.755829 7.891402 8.381572 8.815888 33 Cd 2.729510 7.992157 8.944316 5.733676 7.993076 34 Cd 2.803080 4.894926 7.883909 4.610678 4.965898 35 Cd 8.178724 12.746617 2.744737 13.272825 6.872009 36 Cd 5.747975 8.152963 6.919626 8.462389 2.760005 37 Se 7.433718 10.473810 4.758597 11.592732 7.919725 38 Se 4.819581 3.964432 7.732950 5.847951 4.624897 39 Cd 9.326291 12.821313 4.531328 13.903756 8.668285 40 Se 10.537944 14.595607 4.636484 15.469929 9.030723 41 Cd 6.562642 5.983329 8.495422 7.467556 4.389357 42 Se 7.835275 8.371854 8.989077 9.201239 4.593585 43 Cd 5.809250 11.686722 9.443414 9.443396 9.401427 44 Se 4.532421 9.004970 10.128331 6.731642 10.078991 45 Se 7.788724 13.176994 11.994615 10.395668 12.006096 46 Cd 6.381195 11.308836 11.429010 8.588076 11.437808 21 22 23 24 25 21 H 0.000000 22 Cd 6.701432 0.000000 23 S 5.643447 5.744351 0.000000 24 Cd 9.808844 4.267813 6.858043 0.000000 25 Se 12.661169 8.797322 7.564624 7.698046 0.000000 26 H 3.622715 4.309783 2.512624 6.757020 9.161854 27 Se 13.238311 7.870239 8.667737 4.946299 4.409262 28 Se 8.034813 5.034540 6.769917 8.157576 7.912694 29 H 3.894276 6.294138 2.923806 7.728259 10.348366 30 Se 10.576347 7.932149 6.918970 9.207860 4.695643 31 Cd 11.449828 6.907584 6.775735 3.685444 5.145409 32 Cd 10.728505 7.874009 5.263188 6.892780 2.693217 33 Cd 8.893143 7.140960 4.494819 8.191719 4.622935 34 Cd 5.546128 3.773121 4.479702 7.162142 8.191259 35 Cd 13.492757 7.364280 9.803298 4.081849 6.888724 36 Cd 8.527090 4.129536 8.152977 7.550931 9.380825 37 Se 11.228652 6.761629 7.506818 2.764130 7.872432 38 Se 4.323693 2.731878 5.382418 6.746482 10.217308 39 Cd 13.542612 8.254863 9.931515 4.010054 8.668560 40 Se 15.306651 9.356630 11.725260 5.503566 9.057473 41 Cd 6.043188 4.041158 7.808875 8.279480 11.529170 42 Se 8.439706 5.593410 9.727926 9.496080 12.015837 43 Cd 12.576038 9.449897 7.987652 9.516302 2.753457 44 Se 9.962694 8.856648 4.727555 8.931415 4.661723 45 Se 14.073385 11.845165 9.360103 11.848020 4.569376 46 Cd 12.235652 10.725765 7.277315 10.730986 4.407260 26 27 28 29 30 26 H 0.000000 27 Se 9.679837 0.000000 28 Se 6.025013 9.220565 0.000000 29 H 2.498429 10.739313 8.474395 0.000000 30 Se 7.793565 7.982084 4.542069 9.629849 0.000000 31 Cd 7.928662 2.691642 9.149851 8.533097 8.280274 32 Cd 7.236798 5.143792 7.774411 7.999617 5.177130 33 Cd 5.900864 7.658099 5.168216 7.334021 2.659182 34 Cd 3.331142 9.208023 2.717981 5.794394 5.583875 35 Cd 10.191873 2.746380 9.647711 11.376500 9.605332 36 Cd 6.829011 9.461789 2.744420 9.288681 6.910045 37 Se 8.099488 4.789362 10.357806 8.342039 10.476723 38 Se 3.130589 10.176793 4.842820 5.300352 8.289393 39 Cd 10.416044 4.566449 11.675566 10.900872 11.729620 40 Se 12.126783 4.650136 12.228485 12.963306 12.206027 41 Cd 5.673454 11.467069 4.656301 7.874888 9.001288 42 Se 7.882794 12.028908 4.656757 10.230086 9.160887 43 Cd 9.424123 6.891639 7.010417 10.888529 2.750576 44 Se 6.949923 7.885826 7.834764 7.515949 4.909080 45 Se 11.123297 8.963293 9.184778 12.259219 4.651841 46 Cd 9.308797 8.581093 8.737800 10.107851 4.651434 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.359094 0.000000 33 Cd 7.093963 3.609847 0.000000 34 Cd 8.345098 7.149844 4.782157 0.000000 35 Cd 4.046125 7.457276 9.424887 9.681299 0.000000 36 Cd 9.509469 9.359564 7.468538 4.023893 9.085045 37 Se 2.766709 6.793496 9.104361 9.152506 4.564339 38 Se 8.982326 8.960735 7.299772 2.810482 10.009007 39 Cd 3.996281 8.344459 10.833490 10.957442 3.361741 40 Se 5.471754 9.467778 11.843328 12.053826 2.682376 41 Cd 10.777537 10.772217 8.742708 4.038205 10.980617 42 Se 11.892080 11.807488 9.625601 5.447916 11.404839 43 Cd 7.579867 4.218908 3.799585 7.802481 9.056938 44 Se 6.911609 2.772700 2.724617 6.984631 10.086402 45 Se 9.482066 5.581326 5.264433 9.804708 11.383249 46 Cd 8.362463 4.045448 3.863200 8.642216 11.026646 36 37 38 39 40 36 Cd 0.000000 37 Se 10.150148 0.000000 38 Se 4.508489 8.924488 0.000000 39 Cd 11.130468 2.643269 10.751113 0.000000 40 Se 11.472785 5.011557 12.031861 2.544678 0.000000 41 Cd 3.344711 10.794643 2.639915 12.222457 13.081594 42 Se 2.692590 12.171086 4.994937 13.206697 13.608851 43 Cd 9.024692 10.175530 10.313286 11.141300 11.453634 44 Se 9.978527 9.017441 9.119831 10.889717 12.167421 45 Se 11.456336 12.145538 12.422982 13.200436 13.600690 46 Cd 11.065826 10.836590 11.103686 12.309865 13.173069 41 42 43 44 45 41 Cd 0.000000 42 Se 2.540887 0.000000 43 Cd 11.291808 11.501827 0.000000 44 Se 10.977495 12.141667 4.595020 0.000000 45 Se 13.517432 13.800284 2.688386 5.021431 0.000000 46 Cd 12.598504 13.336910 3.383007 2.657176 2.542142 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.051626 -0.177427 2.761207 2 6 0 4.606360 1.246614 3.559236 3 34 0 -0.519873 0.110277 -3.201145 4 6 0 3.579828 0.381727 4.272815 5 48 0 -0.301790 -2.418476 -2.282196 6 6 0 3.850867 0.157173 5.782877 7 48 0 -2.684298 1.080967 -1.888903 8 6 0 5.154288 -0.538680 6.150383 9 48 0 1.702790 1.486778 -2.339099 10 8 0 5.535192 -0.767624 7.299439 11 1 0 3.838437 1.107249 6.323007 12 34 0 0.310252 -2.870414 2.457386 13 8 0 4.867939 1.213880 2.322767 14 34 0 -2.458434 1.105241 2.857483 15 8 0 5.244925 2.156906 4.349759 16 34 0 1.712087 1.220004 1.059814 17 8 0 5.873117 -0.931871 5.029602 18 34 0 -2.267956 -4.074526 -1.422985 19 1 0 5.873752 2.726924 3.853526 20 34 0 2.071019 -3.674017 -2.039202 21 1 0 6.690214 -1.422441 5.268736 22 48 0 2.232634 -3.217361 0.597823 23 16 0 1.866530 1.283868 4.147820 24 48 0 -1.975508 -3.578568 1.210438 25 34 0 -2.937065 3.673891 -1.184796 26 1 0 3.517013 -0.567208 3.744455 27 34 0 -4.878220 -0.283299 -1.065815 28 34 0 4.246205 0.496294 -2.140953 29 1 0 3.034736 -0.448499 6.193019 30 34 0 1.633620 4.211696 -2.116821 31 48 0 -4.084430 -0.569135 1.490184 32 48 0 -2.103977 3.311589 1.350577 33 48 0 1.361067 3.869619 0.506144 34 48 0 4.185249 0.010562 0.532578 35 48 0 -4.754878 -2.949706 -1.712082 36 48 0 4.221899 -2.151974 -2.860622 37 34 0 -4.152424 -2.998683 2.812057 38 34 0 4.678496 -2.538759 1.607978 39 48 0 -5.952679 -4.091040 1.214337 40 34 0 -6.876859 -4.481608 -1.124196 41 48 0 6.140180 -3.392717 -0.417704 42 34 0 6.574261 -3.460742 -2.920313 43 48 0 -0.916421 5.238499 -2.209747 44 34 0 -0.235687 5.109564 2.332740 45 34 0 -1.216343 7.869535 -1.745941 46 48 0 -0.796562 7.071707 0.630978 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0097832 0.0094114 0.0066312 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5390.7666466552 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20284 LenP2D= 50823. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.05D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 48. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 48. SCF Done: E(UB3LYP) = -1384.41103075 A.U. after 15 cycles Convg = 0.7142D-08 -V/T = 2.1931 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5020 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20284 LenP2D= 50823. 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 0.001781913 0.000948631 0.001166478 2 6 -0.003825847 -0.003822368 0.001310100 3 34 -0.000411024 0.000571146 -0.001172578 4 6 -0.001745233 -0.000654729 -0.006786392 5 48 -0.000042844 -0.000474350 0.001101785 6 6 -0.002384174 -0.002802728 0.002399658 7 48 0.000469457 -0.000995197 0.001071909 8 6 0.000387770 -0.000314789 0.008169401 9 48 0.002556937 0.000307904 0.000462193 10 8 0.000734818 0.000551920 -0.004601782 11 1 -0.001720510 0.000831858 0.000120218 12 34 -0.000096769 0.001480303 0.000109135 13 8 0.001736563 0.004588925 -0.010048127 14 34 0.000133676 0.000808641 -0.000415828 15 8 0.004397967 0.006643311 0.000359109 16 34 0.000582343 0.000682861 0.004832992 17 8 -0.002286873 -0.000247918 0.001115620 18 34 -0.000447025 -0.000982332 -0.000979354 19 1 0.000367861 -0.001224202 0.001553260 20 34 0.000110434 0.000548935 0.000415857 21 1 0.000894120 -0.000616323 -0.000978025 22 48 -0.000108521 0.000084496 0.000694317 23 16 -0.000463437 -0.002596124 -0.002574766 24 48 0.000142570 0.000050627 0.000024657 25 34 0.000437618 0.000275251 -0.000312367 26 1 0.001478099 -0.000906969 0.001151861 27 34 -0.000687291 -0.000839010 -0.000719764 28 34 0.000026434 0.000983089 0.000610001 29 1 0.000270656 0.000351655 -0.000313932 30 34 -0.000255566 -0.000792654 0.001005046 31 48 -0.000467208 -0.000194861 -0.000653679 32 48 0.001268544 0.000580188 0.000227155 33 48 -0.001297148 0.000547435 -0.001973331 34 48 0.003402407 -0.002678573 0.004511442 35 48 0.000837305 0.001529947 -0.000097039 36 48 0.000021866 -0.000765096 -0.001187697 37 34 0.000125379 0.000618785 0.001084208 38 34 -0.002795656 -0.001018006 -0.001598448 39 48 -0.000128975 -0.000350754 -0.000286605 40 34 -0.000076246 -0.000116535 0.000688831 41 48 -0.000429951 0.000434163 0.000490644 42 34 0.000117104 -0.000361179 0.000714633 43 48 -0.001321499 0.000215165 -0.000596848 44 34 -0.001691984 -0.000965481 -0.000595310 45 34 -0.000420749 -0.000520059 0.000535794 46 48 0.000822691 0.000605000 -0.000034437 ------------------------------------------------------------------- Cartesian Forces: Max 0.010048127 RMS 0.001980348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029910751 RMS 0.002769191 Search for a local minimum. Step number 31 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 31 DE= -4.96D-03 DEPred=-7.55D-03 R= 6.56D-01 SS= 1.41D+00 RLast= 4.03D-01 DXNew= 2.1896D+00 1.2105D+00 Trust test= 6.56D-01 RLast= 4.03D-01 DXMaxT set to 1.30D+00 ITU= 1 0 1 1 0 -1 1 1 1 1 -1 1 0 -1 1 -1 1 1 0 -1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00323 0.00371 0.00470 0.00684 Eigenvalues --- 0.00771 0.00817 0.00912 0.01108 0.01116 Eigenvalues --- 0.01187 0.01363 0.01426 0.01547 0.01574 Eigenvalues --- 0.01647 0.01885 0.02073 0.02139 0.02374 Eigenvalues --- 0.02795 0.03056 0.03215 0.03746 0.03918 Eigenvalues --- 0.04115 0.04301 0.04443 0.04623 0.04742 Eigenvalues --- 0.04896 0.04967 0.05118 0.05238 0.05388 Eigenvalues --- 0.05424 0.05583 0.05940 0.06139 0.06771 Eigenvalues --- 0.07043 0.07115 0.07343 0.07354 0.07572 Eigenvalues --- 0.07643 0.07765 0.08079 0.08145 0.08173 Eigenvalues --- 0.08320 0.08430 0.08578 0.08627 0.08787 Eigenvalues --- 0.08815 0.08875 0.08903 0.08969 0.09010 Eigenvalues --- 0.09056 0.09073 0.09134 0.09261 0.09344 Eigenvalues --- 0.09391 0.09426 0.09538 0.09615 0.09682 Eigenvalues --- 0.09720 0.09757 0.09847 0.09909 0.10065 Eigenvalues --- 0.10183 0.10196 0.10213 0.10292 0.10546 Eigenvalues --- 0.10677 0.10939 0.10976 0.11369 0.11420 Eigenvalues --- 0.11757 0.11954 0.12049 0.12359 0.12373 Eigenvalues --- 0.12578 0.12805 0.13024 0.13320 0.13481 Eigenvalues --- 0.13774 0.14246 0.14472 0.14789 0.14938 Eigenvalues --- 0.15119 0.15181 0.15865 0.16123 0.16130 Eigenvalues --- 0.16410 0.17525 0.17643 0.17792 0.18060 Eigenvalues --- 0.18584 0.19966 0.22660 0.24427 0.25177 Eigenvalues --- 0.25400 0.26228 0.27038 0.28894 0.29495 Eigenvalues --- 0.34152 0.37170 0.37262 0.37308 0.39870 Eigenvalues --- 0.40609 0.42117 0.55194 0.55601 0.58412 Eigenvalues --- 0.71199 1.26092 RFO step: Lambda=-4.86789513D-03 EMin= 2.27262282D-03 Quartic linear search produced a step of -0.21797. Iteration 1 RMS(Cart)= 0.06810777 RMS(Int)= 0.00137766 Iteration 2 RMS(Cart)= 0.00227083 RMS(Int)= 0.00012644 Iteration 3 RMS(Cart)= 0.00000434 RMS(Int)= 0.00012643 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.16675 -0.00045 0.00376 -0.02626 -0.02234 5.14441 R2 5.15699 -0.00011 -0.00043 0.00044 0.00017 5.15716 R3 5.33098 0.00306 -0.00694 0.08629 0.07969 5.41068 R4 5.25650 0.00846 -0.00627 -0.00506 -0.01134 5.24516 R5 2.87275 -0.00684 -0.00163 -0.01085 -0.01248 2.86028 R6 2.38910 -0.01054 0.00169 -0.02650 -0.02481 2.36429 R7 2.57816 -0.00520 -0.00420 0.01574 0.01154 2.58970 R8 5.10108 -0.00076 0.00426 -0.01838 -0.01415 5.08692 R9 5.12285 -0.00130 0.00387 -0.02461 -0.02080 5.10205 R10 5.20211 -0.00245 0.00452 -0.03965 -0.03530 5.16681 R11 2.93010 -0.00702 -0.00335 -0.00473 -0.00807 2.92202 R12 3.66669 0.00036 0.00066 -0.00867 -0.00801 3.65867 R13 2.05589 0.00197 0.00061 0.00302 0.00362 2.05951 R14 5.12201 -0.00128 0.00162 -0.01325 -0.01166 5.11035 R15 5.09373 0.00002 0.00126 -0.00363 -0.00226 5.09148 R16 2.87721 -0.00197 -0.00091 0.00016 -0.00076 2.87646 R17 2.06538 0.00156 0.00061 0.00107 0.00169 2.06706 R18 2.07106 0.00041 0.00140 -0.00408 -0.00268 2.06838 R19 5.09978 0.00044 -0.00024 0.00277 0.00257 5.10235 R20 5.12391 -0.00124 0.00174 -0.01654 -0.01485 5.10906 R21 2.32815 0.00465 -0.00023 0.00615 0.00592 2.33407 R22 2.62357 0.00036 0.00023 -0.00052 -0.00029 2.62327 R23 5.17153 -0.00150 0.00164 -0.01902 -0.01756 5.15396 R24 5.16811 0.00064 -0.00266 0.02027 0.01753 5.18564 R25 5.09662 0.00235 -0.00169 0.01494 0.01314 5.10977 R26 5.09913 0.00060 -0.00107 0.00546 0.00434 5.10347 R27 5.11167 -0.00016 -0.00202 0.00444 0.00249 5.11416 R28 5.09329 0.00044 -0.00284 0.01194 0.00901 5.10230 R29 1.85789 0.00095 0.00185 -0.00557 -0.00372 1.85417 R30 5.15803 0.00192 -0.00319 0.01152 0.00844 5.16646 R31 5.29705 0.00231 -0.00818 0.00124 -0.00679 5.29026 R32 1.85684 0.00144 0.00113 -0.00138 -0.00025 1.85658 R33 5.09400 -0.00071 -0.00093 0.00206 0.00115 5.09515 R34 5.18680 0.00080 -0.00242 0.01699 0.01457 5.20137 R35 5.06664 0.00239 -0.00002 0.00798 0.00793 5.07456 R36 5.21565 -0.00001 -0.00230 0.00702 0.00479 5.22044 R37 5.16250 0.00135 -0.00220 0.04260 0.04026 5.20277 R38 5.22345 0.00074 -0.00107 0.00937 0.00826 5.23171 R39 5.08944 0.00133 -0.00137 0.00886 0.00752 5.09696 R40 5.20328 0.00005 -0.00147 0.00640 0.00495 5.20823 R41 5.08647 -0.00052 -0.00108 0.00566 0.00466 5.09113 R42 5.18991 0.00073 -0.00226 0.01537 0.01311 5.20301 R43 5.13624 -0.00119 0.00197 -0.02547 -0.02352 5.11272 R44 5.18620 -0.00089 -0.00200 0.00652 0.00450 5.19070 R45 5.02513 0.00147 0.00058 0.01486 0.01559 5.04072 R46 5.19784 -0.00004 -0.00242 0.01483 0.01235 5.21019 R47 5.22832 0.00036 0.00030 -0.00137 -0.00104 5.22728 R48 5.23964 0.00117 -0.00344 0.03117 0.02768 5.26733 R49 5.14878 0.00066 -0.00053 0.00666 0.00618 5.15496 R50 5.31104 -0.00149 -0.00256 -0.04374 -0.04642 5.26462 R51 6.35277 -0.00089 0.00126 -0.03495 -0.03373 6.31904 R52 5.06896 0.00001 0.00038 -0.00506 -0.00466 5.06429 R53 6.32059 -0.00079 0.00144 -0.01999 -0.01850 6.30209 R54 5.08826 -0.00015 0.00011 -0.00775 -0.00763 5.08063 R55 4.99506 -0.00045 0.00078 -0.00531 -0.00460 4.99046 R56 4.98872 0.00025 0.00093 0.00296 0.00390 4.99261 R57 4.80875 0.00032 0.00191 -0.00162 0.00024 4.80898 R58 4.80158 0.00062 0.00163 0.00314 0.00476 4.80634 R59 5.08031 0.00008 0.00040 -0.00511 -0.00464 5.07567 R60 6.39296 -0.00038 0.00033 -0.02606 -0.02589 6.36706 R61 5.02133 -0.00031 0.00002 -0.00467 -0.00469 5.01665 R62 4.80395 0.00057 0.00252 -0.00302 -0.00050 4.80346 A1 2.19395 -0.00059 0.00202 -0.02059 -0.01930 2.17465 A2 1.91574 -0.00133 -0.00025 -0.00703 -0.00765 1.90809 A3 2.07323 0.00431 -0.00467 0.01303 0.00849 2.08172 A4 1.91755 -0.00099 0.00279 -0.01587 -0.01339 1.90416 A5 1.92162 -0.00705 -0.00141 0.02221 0.02120 1.94282 A6 1.16939 0.01208 0.00363 0.01674 0.02034 1.18973 A7 2.19452 0.00567 -0.00265 0.00970 0.00710 2.20162 A8 2.00830 -0.00808 0.00144 -0.02742 -0.02593 1.98237 A9 2.07960 0.00248 0.00138 0.01681 0.01823 2.09783 A10 1.80817 0.00046 0.00020 0.00677 0.00708 1.81525 A11 1.87191 -0.00059 0.00114 -0.00379 -0.00277 1.86914 A12 1.89022 -0.00027 0.00082 -0.00473 -0.00410 1.88612 A13 2.00590 -0.01119 0.00304 -0.02228 -0.01912 1.98678 A14 1.87706 0.00631 0.00852 -0.03302 -0.02432 1.85274 A15 1.88312 0.00485 -0.00355 0.01273 0.00919 1.89230 A16 1.85920 -0.00124 -0.01109 0.04843 0.03719 1.89639 A17 1.93558 0.00153 -0.00103 0.00506 0.00394 1.93952 A18 1.89998 0.00021 0.00467 -0.01231 -0.00781 1.89218 A19 2.24168 -0.00044 -0.00128 -0.00055 -0.00208 2.23960 A20 2.13905 0.00070 -0.00023 0.00645 0.00606 2.14511 A21 1.90222 -0.00027 0.00155 -0.00661 -0.00511 1.89711 A22 2.03858 -0.00700 -0.00173 -0.01950 -0.02125 2.01733 A23 1.93201 0.00147 0.00560 -0.01678 -0.01126 1.92075 A24 1.89054 0.00188 -0.00605 0.03160 0.02554 1.91609 A25 1.86266 0.00290 0.00159 0.00863 0.01005 1.87271 A26 1.86982 0.00210 0.00249 -0.01155 -0.00885 1.86098 A27 1.86188 -0.00095 -0.00207 0.00980 0.00772 1.86960 A28 2.14732 0.00091 -0.00107 0.01116 0.00999 2.15732 A29 2.23040 -0.00042 -0.00142 0.00256 0.00101 2.23141 A30 1.90545 -0.00049 0.00248 -0.01385 -0.01139 1.89406 A31 2.18307 0.00057 0.00276 -0.00779 -0.00507 2.17800 A32 1.95824 -0.00074 -0.00119 0.00579 0.00456 1.96280 A33 2.14150 0.00020 -0.00156 0.00238 0.00079 2.14229 A34 2.20445 0.00033 -0.00240 0.00441 0.00194 2.20639 A35 2.09815 -0.00021 0.00070 0.00486 0.00577 2.10392 A36 1.95869 -0.00018 0.00217 -0.01064 -0.00859 1.95010 A37 1.87304 0.00038 -0.00126 -0.00095 -0.00215 1.87089 A38 1.76983 0.00088 -0.00222 0.02371 0.02172 1.79155 A39 1.82493 -0.00077 0.00203 -0.00231 -0.00044 1.82449 A40 1.79402 0.00086 -0.00137 0.01782 0.01658 1.81060 A41 1.82250 0.00050 -0.00084 0.00636 0.00573 1.82823 A42 1.87880 -0.00071 0.00205 -0.01170 -0.00973 1.86907 A43 1.97550 -0.00328 -0.00101 -0.01803 -0.01904 1.95646 A44 2.12093 0.00005 -0.00132 0.00341 0.00218 2.12310 A45 2.03904 0.00131 0.00437 0.00689 0.01103 2.05008 A46 2.08765 -0.00134 -0.00217 -0.00375 -0.00616 2.08150 A47 1.95572 -0.00043 -0.00153 0.00206 0.00054 1.95625 A48 1.68965 0.00015 -0.00238 0.01721 0.01479 1.70444 A49 1.95356 0.00015 0.00018 0.00236 0.00258 1.95614 A50 1.69693 0.00025 0.00036 -0.00240 -0.00209 1.69484 A51 1.63323 0.00070 -0.00069 0.01057 0.00980 1.64302 A52 1.98484 -0.00048 -0.00023 0.00370 0.00348 1.98832 A53 1.72320 0.00056 0.00107 -0.00460 -0.00363 1.71957 A54 2.28774 -0.00072 -0.00189 -0.00268 -0.00466 2.28309 A55 1.92970 0.00155 0.00096 0.00855 0.00928 1.93899 A56 2.04874 -0.00087 0.00054 -0.00195 -0.00128 2.04747 A57 1.97878 0.02991 -0.00471 0.00710 0.00238 1.98116 A58 2.20389 0.00120 0.00049 0.00030 0.00084 2.20473 A59 1.92231 -0.00047 -0.00101 0.01166 0.01057 1.93288 A60 2.11673 -0.00067 0.00030 -0.00991 -0.00960 2.10713 A61 1.65830 0.00070 -0.00171 0.01423 0.01247 1.67077 A62 1.96071 -0.00038 0.00052 0.00202 0.00264 1.96335 A63 1.77202 0.00052 -0.00056 -0.00071 -0.00140 1.77062 A64 1.67405 0.00009 -0.00251 0.01660 0.01405 1.68810 A65 1.96138 0.00021 0.00025 0.00166 0.00189 1.96327 A66 1.67811 0.00034 0.00025 0.00101 0.00124 1.67936 A67 1.68611 0.00007 -0.00342 0.00218 -0.00125 1.68486 A68 1.89867 0.00046 0.00159 0.01119 0.01282 1.91150 A69 1.65619 -0.00034 -0.00113 -0.00237 -0.00358 1.65261 A70 1.52537 0.00049 -0.00176 0.02671 0.02507 1.55044 A71 1.97431 0.00080 -0.00041 0.00621 0.00567 1.97998 A72 1.55712 -0.00021 0.00044 0.00657 0.00686 1.56398 A73 2.20377 0.00108 0.00002 0.00397 0.00405 2.20782 A74 1.89318 -0.00022 -0.00076 0.01220 0.01139 1.90458 A75 2.14088 -0.00077 0.00031 -0.01321 -0.01295 2.12794 A76 2.20902 -0.00038 -0.00083 0.00217 0.00141 2.21043 A77 2.00578 0.00113 -0.00091 0.01302 0.01184 2.01762 A78 2.04279 -0.00076 0.00133 -0.01085 -0.00945 2.03334 A79 1.88786 0.00018 0.00281 -0.01346 -0.01069 1.87717 A80 1.96183 0.00002 -0.00045 0.00607 0.00543 1.96726 A81 2.29535 -0.00001 -0.00146 -0.00940 -0.01110 2.28424 A82 1.69884 0.00115 0.00430 0.01947 0.02400 1.72284 A83 2.06491 -0.00095 -0.00232 -0.01517 -0.01807 2.04683 A84 2.13477 0.00101 0.00138 0.01180 0.01329 2.14806 A85 1.99740 -0.00061 0.00211 -0.01557 -0.01352 1.98388 A86 1.66294 0.00018 -0.00070 0.00850 0.00784 1.67078 A87 2.04840 0.00044 -0.00115 0.01293 0.01181 2.06020 A88 1.67979 0.00010 -0.00055 0.00599 0.00546 1.68525 A89 2.05711 0.00027 -0.00098 0.00946 0.00850 2.06560 A90 2.04992 -0.00063 0.00157 -0.01615 -0.01480 2.03512 A91 1.59581 0.00012 -0.00049 0.01255 0.01218 1.60799 A92 2.00356 0.00013 -0.00052 0.01118 0.01075 2.01431 A93 1.73286 0.00006 -0.00089 0.00236 0.00146 1.73431 A94 2.05682 0.00059 -0.00136 0.01141 0.01013 2.06695 A95 1.45859 0.00007 0.00175 -0.01199 -0.01047 1.44812 A96 1.67041 0.00065 -0.00087 0.01257 0.01172 1.68214 A97 1.66177 0.00071 -0.00103 0.01479 0.01384 1.67560 A98 1.49743 -0.00046 0.00031 -0.00423 -0.00423 1.49321 A99 1.70281 0.00025 -0.00097 0.00021 -0.00077 1.70204 A100 1.66793 -0.00056 -0.00108 -0.00161 -0.00265 1.66529 A101 1.71449 -0.00028 -0.00016 -0.00271 -0.00294 1.71155 A102 2.61847 -0.00016 -0.00033 0.00118 0.00079 2.61926 A103 1.69400 0.00042 0.00045 0.00042 0.00085 1.69485 A104 2.60415 0.00050 0.00026 0.00147 0.00169 2.60584 A105 2.04390 -0.00089 0.00218 -0.01994 -0.01784 2.02607 A106 1.99327 0.00057 -0.00106 0.02073 0.01972 2.01300 A107 1.59214 0.00013 -0.00008 0.00717 0.00720 1.59934 A108 2.05211 0.00053 -0.00090 0.00701 0.00607 2.05818 A109 1.71234 0.00047 -0.00106 0.01253 0.01146 1.72380 A110 1.43267 -0.00052 0.00101 -0.00116 -0.00016 1.43250 A111 1.68077 0.00043 -0.00100 0.00819 0.00720 1.68796 A112 1.60120 0.00005 0.00035 0.00942 0.00975 1.61095 A113 1.71642 0.00030 -0.00038 0.00047 -0.00002 1.71641 A114 2.61679 0.00035 -0.00039 0.00243 0.00173 2.61852 D1 2.34087 -0.00178 0.00435 -0.03422 -0.02966 2.31122 D2 0.43214 -0.00141 0.00341 -0.04090 -0.03725 0.39489 D3 -0.00943 0.00248 -0.00275 0.02786 0.02479 0.01537 D4 -1.91816 0.00284 -0.00369 0.02117 0.01720 -1.90096 D5 -1.30029 -0.01186 -0.00580 0.00889 0.00295 -1.29734 D6 3.07416 -0.01149 -0.00674 0.00221 -0.00465 3.06952 D7 -0.44289 0.00151 -0.00311 0.03953 0.03617 -0.40672 D8 -2.40280 0.00179 -0.00455 0.04344 0.03850 -2.36430 D9 1.90675 -0.00287 0.00293 -0.01938 -0.01608 1.89067 D10 -0.05316 -0.00259 0.00150 -0.01546 -0.01375 -0.06691 D11 -3.12099 0.00827 0.00727 0.00053 0.00780 -3.11319 D12 1.20229 0.00855 0.00584 0.00444 0.01013 1.21242 D13 2.87463 -0.00102 0.00240 -0.03064 -0.02826 2.84637 D14 -0.55155 -0.00117 0.00562 -0.00563 0.00006 -0.55149 D15 0.39431 0.00230 -0.00342 0.02415 0.02067 0.41499 D16 -3.03186 0.00215 -0.00020 0.04916 0.04900 -2.98287 D17 -1.42256 0.00663 -0.00191 -0.01064 -0.01253 -1.43509 D18 1.43445 0.00648 0.00131 0.01437 0.01579 1.45024 D19 0.33891 -0.00213 -0.01881 -0.00902 -0.02786 0.31105 D20 3.05340 -0.00956 -0.02625 0.01650 -0.00984 3.04356 D21 -1.41889 -0.00492 -0.02169 -0.00442 -0.02601 -1.44490 D22 2.70293 -0.00137 -0.02469 0.04544 0.02064 2.72356 D23 -1.51344 -0.00535 -0.03084 0.06979 0.03903 -1.47441 D24 0.53353 0.00074 -0.02268 0.04461 0.02190 0.55543 D25 -0.48136 0.00045 -0.01350 0.02052 0.00694 -0.47442 D26 1.58545 -0.00353 -0.01966 0.04487 0.02534 1.61079 D27 -2.65076 0.00257 -0.01150 0.01969 0.00821 -2.64255 D28 -3.09826 -0.00106 -0.00461 -0.00222 -0.00675 -3.10501 D29 0.00365 0.00074 0.00580 -0.02547 -0.01975 -0.01610 D30 0.52170 0.00071 0.00263 -0.01823 -0.01548 0.50623 D31 -2.59403 0.00105 -0.00056 0.02153 0.02124 -2.57280 D32 2.51872 0.00038 0.00411 -0.02203 -0.01804 2.50069 D33 -0.59701 0.00071 0.00092 0.01773 0.01867 -0.57834 D34 2.58218 -0.00107 0.00102 -0.01570 -0.01486 2.56731 D35 -0.55344 -0.00081 -0.00268 0.01595 0.01322 -0.54022 D36 0.59831 -0.00052 -0.00069 -0.01264 -0.01334 0.58497 D37 -2.53731 -0.00025 -0.00439 0.01901 0.01475 -2.52256 D38 0.64629 0.00049 -0.00093 0.01209 0.01108 0.65737 D39 -2.73662 0.00014 0.00205 0.00331 0.00526 -2.73136 D40 2.58757 0.00061 0.00022 0.01588 0.01601 2.60358 D41 -0.79534 0.00026 0.00320 0.00711 0.01019 -0.78515 D42 -1.06125 0.00053 -0.00643 0.02705 0.02041 -1.04084 D43 1.07459 0.00033 -0.00085 0.00974 0.00888 1.08347 D44 3.11020 0.00111 -0.00388 0.03078 0.02692 3.13712 D45 -3.13806 0.00015 -0.01109 0.04805 0.03694 -3.10112 D46 -1.00221 -0.00005 -0.00550 0.03074 0.02541 -0.97680 D47 1.03340 0.00074 -0.00853 0.05178 0.04345 1.07685 D48 1.08022 -0.00019 -0.00973 0.03132 0.02141 1.10163 D49 -3.06712 -0.00039 -0.00414 0.01402 0.00988 -3.05724 D50 -1.03151 0.00039 -0.00717 0.03506 0.02792 -1.00359 D51 2.05953 0.01460 0.01412 0.04752 0.06172 2.12125 D52 -2.06458 0.00413 0.01591 0.03021 0.04604 -2.01854 D53 0.02357 0.00536 0.01091 0.05683 0.06775 0.09132 D54 -1.69360 -0.00031 -0.00210 0.01797 0.01583 -1.67777 D55 0.06292 0.00006 -0.00270 0.02324 0.02051 0.08343 D56 1.42495 -0.00059 0.00074 -0.01732 -0.01657 1.40837 D57 -3.10172 -0.00023 0.00014 -0.01205 -0.01189 -3.11362 D58 1.74592 -0.00042 0.00041 -0.02738 -0.02707 1.71885 D59 -0.01973 -0.00128 -0.00042 -0.02773 -0.02815 -0.04788 D60 -1.37425 -0.00013 -0.00221 0.00551 0.00332 -1.37093 D61 -3.13990 -0.00100 -0.00305 0.00516 0.00225 -3.13766 D62 3.11306 -0.00020 -0.00104 0.04148 0.04036 -3.12976 D63 -0.05740 0.00099 -0.00080 0.05588 0.05498 -0.00241 D64 0.94158 0.00044 -0.00857 0.07053 0.06199 1.00357 D65 -2.22888 0.00164 -0.00833 0.08493 0.07661 -2.15227 D66 -1.04750 -0.00081 -0.00813 0.06062 0.05258 -0.99492 D67 2.06523 0.00038 -0.00789 0.07502 0.06720 2.13243 D68 -1.70641 0.00012 -0.00117 0.01311 0.01210 -1.69431 D69 0.12013 0.00092 -0.00244 0.01910 0.01673 0.13686 D70 1.43018 -0.00010 0.00195 -0.01334 -0.01126 1.41892 D71 -3.02646 0.00070 0.00067 -0.00734 -0.00663 -3.03309 D72 1.72795 0.00058 0.00212 -0.01177 -0.00970 1.71825 D73 -0.00265 0.00013 0.00289 -0.02036 -0.01755 -0.02019 D74 -1.40834 0.00081 -0.00118 0.01626 0.01491 -1.39343 D75 -3.13893 0.00036 -0.00041 0.00767 0.00706 -3.13187 D76 -3.08891 -0.00052 -0.01150 0.04080 0.02928 -3.05963 D77 0.02461 0.00065 -0.01119 0.05461 0.04344 0.06805 D78 -1.73700 -0.00068 0.00163 -0.02654 -0.02494 -1.76194 D79 -0.03573 -0.00094 -0.00057 -0.02648 -0.02717 -0.06290 D80 1.62958 -0.00034 -0.00104 -0.02002 -0.02113 1.60846 D81 -2.95234 -0.00061 -0.00324 -0.01996 -0.02336 -2.97570 D82 1.78637 0.00015 -0.00330 0.01594 0.01268 1.79906 D83 0.24988 0.00022 -0.00305 -0.00229 -0.00536 0.24452 D84 -1.56480 -0.00008 -0.00126 0.00997 0.00872 -1.55608 D85 -3.10130 -0.00002 -0.00101 -0.00826 -0.00932 -3.11062 D86 -1.67308 -0.00171 0.00136 -0.05587 -0.05454 -1.72762 D87 1.26181 -0.00202 -0.00075 -0.03226 -0.03308 1.22873 D88 0.19714 -0.00090 -0.00075 -0.03083 -0.03138 0.16576 D89 3.13204 -0.00122 -0.00286 -0.00723 -0.00993 3.12211 D90 1.77264 0.00070 -0.00143 0.01760 0.01642 1.78907 D91 -1.06818 0.00064 -0.00064 0.01163 0.01119 -1.05699 D92 -0.17300 0.00021 0.00010 0.01086 0.01101 -0.16199 D93 -3.01382 0.00015 0.00088 0.00489 0.00577 -3.00805 D94 -1.75699 -0.00073 0.00100 -0.01219 -0.01133 -1.76832 D95 1.06968 -0.00065 -0.00038 -0.00453 -0.00497 1.06471 D96 0.16096 -0.00007 0.00021 -0.00182 -0.00157 0.15939 D97 2.98762 0.00001 -0.00117 0.00584 0.00479 2.99241 D98 1.77069 0.00143 -0.00099 0.02476 0.02383 1.79451 D99 -1.12091 0.00155 0.00069 0.00528 0.00591 -1.11500 D100 -0.12761 0.00052 0.00012 0.00662 0.00665 -0.12096 D101 -3.01921 0.00065 0.00180 -0.01286 -0.01127 -3.03048 D102 -2.33369 -0.00097 0.00227 0.00890 0.01115 -2.32254 D103 0.33401 -0.00067 0.00322 -0.02020 -0.01711 0.31691 D104 1.10023 -0.00124 -0.00203 -0.01852 -0.02043 1.07980 D105 -2.51525 -0.00094 -0.00108 -0.04762 -0.04869 -2.56394 D106 2.37610 0.00059 -0.00273 -0.01951 -0.02226 2.35384 D107 0.05544 -0.00109 -0.00667 -0.04151 -0.04802 0.00742 D108 -1.04439 0.00067 0.00054 0.00618 0.00670 -1.03769 D109 2.91814 -0.00101 -0.00341 -0.01581 -0.01906 2.89908 D110 -0.51039 -0.00004 0.00064 0.00005 0.00071 -0.50968 D111 2.29972 0.00011 -0.00042 0.01022 0.00978 2.30949 D112 -2.48648 -0.00027 0.00084 -0.00519 -0.00438 -2.49086 D113 0.32362 -0.00012 -0.00022 0.00498 0.00469 0.32831 D114 -0.70976 -0.00030 0.00163 -0.01467 -0.01308 -0.72284 D115 -2.44327 -0.00039 0.00223 -0.02275 -0.02048 -2.46375 D116 3.05281 -0.00054 0.00198 -0.02817 -0.02622 3.02659 D117 1.04192 0.00000 -0.00079 0.00365 0.00277 1.04469 D118 -0.69159 -0.00009 -0.00019 -0.00443 -0.00462 -0.69621 D119 -1.47869 -0.00024 -0.00044 -0.00985 -0.01037 -1.48906 D120 0.48319 0.00073 0.00027 0.02887 0.02901 0.51220 D121 -2.44028 0.00083 0.00248 0.00298 0.00551 -2.43477 D122 2.48460 0.00045 0.00005 0.03409 0.03399 2.51859 D123 -0.43886 0.00056 0.00226 0.00821 0.01049 -0.42838 D124 0.73347 0.00057 -0.00084 0.00009 -0.00082 0.73265 D125 2.50040 0.00062 -0.00192 0.00740 0.00525 2.50565 D126 -3.01780 0.00090 -0.00183 0.01446 0.01250 -3.00530 D127 -0.97420 -0.00037 -0.00053 -0.01033 -0.01079 -0.98499 D128 0.79273 -0.00032 -0.00161 -0.00303 -0.00472 0.78801 D129 1.55771 -0.00003 -0.00152 0.00403 0.00253 1.56024 D130 -1.62200 -0.00057 -0.00112 -0.02271 -0.02383 -1.64583 D131 3.00194 0.00007 -0.00012 -0.02054 -0.02067 2.98126 D132 1.34447 -0.00087 -0.00326 -0.00303 -0.00626 1.33822 D133 -0.31478 -0.00022 -0.00226 -0.00086 -0.00310 -0.31787 D134 1.57944 -0.00020 0.00112 -0.01633 -0.01515 1.56429 D135 -3.05225 0.00045 0.00033 -0.00380 -0.00344 -3.05569 D136 -1.27891 -0.00063 0.00181 -0.02374 -0.02188 -1.30079 D137 0.37259 0.00002 0.00101 -0.01121 -0.01017 0.36242 D138 -0.55403 -0.00053 0.00063 -0.00987 -0.00914 -0.56317 D139 2.33293 -0.00042 -0.00138 0.01301 0.01160 2.34453 D140 -2.54434 -0.00042 0.00064 -0.01556 -0.01492 -2.55926 D141 0.34261 -0.00031 -0.00138 0.00731 0.00583 0.34844 D142 -0.73661 -0.00008 0.00170 -0.00619 -0.00462 -0.74122 D143 3.04796 -0.00060 0.00176 -0.02052 -0.01876 3.02920 D144 -2.47767 -0.00059 0.00270 -0.02190 -0.01914 -2.49681 D145 1.01543 0.00083 -0.00031 0.00997 0.00945 1.02488 D146 -1.48318 0.00030 -0.00026 -0.00437 -0.00470 -1.48788 D147 -0.72563 0.00032 0.00069 -0.00574 -0.00508 -0.73071 D148 0.49594 0.00011 -0.00129 0.00410 0.00275 0.49870 D149 -2.28917 -0.00015 0.00046 -0.00933 -0.00887 -2.29804 D150 2.47405 0.00039 -0.00140 0.00864 0.00722 2.48128 D151 -0.31106 0.00013 0.00036 -0.00478 -0.00440 -0.31546 D152 0.68391 0.00023 -0.00173 0.01366 0.01198 0.69589 D153 2.40670 0.00037 -0.00239 0.02317 0.02077 2.42747 D154 -3.08194 0.00054 -0.00213 0.02847 0.02638 -3.05556 D155 -1.04401 -0.00005 0.00087 -0.00525 -0.00431 -1.04831 D156 0.67879 0.00009 0.00020 0.00425 0.00448 0.68327 D157 1.47333 0.00025 0.00046 0.00956 0.01009 1.48342 D158 -0.12744 0.00018 0.00286 -0.01085 -0.00792 -0.13536 D159 2.14728 0.00067 0.00476 -0.00514 -0.00024 2.14704 D160 -2.04015 -0.00024 0.00184 -0.02214 -0.02022 -2.06037 D161 0.23458 0.00025 0.00374 -0.01642 -0.01255 0.22203 D162 -0.68315 0.00020 0.00096 0.02225 0.02315 -0.66000 D163 -2.36768 0.00018 0.00167 0.01017 0.01178 -2.35591 D164 3.08690 0.00003 0.00164 0.00794 0.00956 3.09646 D165 1.03932 0.00022 -0.00288 0.02528 0.02227 1.06160 D166 -0.64521 0.00019 -0.00218 0.01320 0.01090 -0.63431 D167 -1.47381 0.00005 -0.00220 0.01096 0.00869 -1.46512 D168 0.14056 -0.00025 -0.00051 0.00397 0.00335 0.14392 D169 -2.40249 -0.00066 -0.00251 0.03528 0.03238 -2.37011 D170 2.11603 0.00054 -0.00089 0.00890 0.00811 2.12414 D171 -0.42703 0.00013 -0.00288 0.04021 0.03714 -0.38988 D172 0.55387 -0.00012 0.00066 0.00137 0.00215 0.55602 D173 3.03060 0.00041 0.00060 0.02080 0.02141 3.05201 D174 2.22199 0.00011 0.00042 0.01231 0.01270 2.23468 D175 -0.96167 -0.00053 0.00237 -0.03028 -0.02796 -0.98963 D176 1.51505 0.00000 0.00231 -0.01084 -0.00869 1.50636 D177 0.70644 -0.00030 0.00213 -0.01934 -0.01741 0.68903 D178 -1.55468 0.00004 -0.00043 0.00982 0.00928 -1.54540 D179 3.06737 -0.00055 0.00021 -0.00035 -0.00014 3.06723 D180 1.28572 0.00052 -0.00181 0.02066 0.01872 1.30445 D181 -0.37541 -0.00007 -0.00117 0.01050 0.00930 -0.36611 D182 1.72434 -0.00007 -0.00067 -0.00087 -0.00144 1.72290 D183 -2.97252 -0.00014 -0.00008 0.00744 0.00745 -2.96507 D184 -1.19227 0.00002 0.00114 -0.01997 -0.01874 -1.21101 D185 0.39405 -0.00005 0.00173 -0.01165 -0.00984 0.38421 D186 -1.09617 0.00027 -0.00228 0.01702 0.01470 -1.08146 D187 -2.77380 -0.00014 -0.00125 0.01005 0.00877 -2.76503 D188 1.42785 0.00073 0.00058 -0.02050 -0.01989 1.40796 D189 -0.24978 0.00032 0.00162 -0.02747 -0.02583 -0.27561 D190 0.85157 0.00090 0.00364 0.03478 0.03813 0.88970 D191 2.54815 0.00114 0.00276 0.03471 0.03715 2.58531 D192 -1.25713 -0.00090 -0.00199 0.00875 0.00662 -1.25051 D193 0.43945 -0.00066 -0.00287 0.00868 0.00565 0.44510 D194 1.00948 -0.00029 0.00088 -0.00616 -0.00529 1.00419 D195 -1.00375 0.00029 -0.00107 0.00737 0.00630 -0.99745 D196 -1.06054 0.00027 0.00034 0.00124 0.00166 -1.05888 D197 1.00108 -0.00035 0.00174 -0.01247 -0.01080 0.99028 D198 -0.73881 -0.00006 -0.00077 0.00569 0.00497 -0.73384 D199 -0.74680 -0.00018 -0.00054 0.00288 0.00240 -0.74440 D200 0.72792 0.00013 0.00083 -0.00403 -0.00325 0.72468 D201 0.71993 0.00001 0.00107 -0.00684 -0.00582 0.71411 D202 0.76808 0.00015 0.00093 -0.00304 -0.00223 0.76586 D203 0.86035 -0.00028 -0.00005 -0.00272 -0.00294 0.85741 D204 -0.74133 0.00067 0.00084 0.00143 0.00246 -0.73887 D205 -0.64905 0.00024 -0.00015 0.00176 0.00174 -0.64731 D206 1.03360 -0.00050 0.00059 -0.00241 -0.00180 1.03181 D207 -1.01903 0.00034 -0.00151 0.01536 0.01384 -1.00518 D208 -0.79507 0.00010 -0.00084 0.00593 0.00512 -0.78995 D209 -0.83587 -0.00010 0.00092 -0.02354 -0.02264 -0.85850 D210 0.64007 -0.00041 0.00020 0.00590 0.00618 0.64625 D211 0.59928 -0.00060 0.00195 -0.02356 -0.02158 0.57770 Item Value Threshold Converged? Maximum Force 0.029911 0.000450 NO RMS Force 0.002769 0.000300 NO Maximum Displacement 0.499165 0.001800 NO RMS Displacement 0.067889 0.001200 NO Predicted change in Energy=-3.141681D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.269846 1.781636 -4.070062 2 6 0 -5.164089 -1.878039 -7.275137 3 34 0 -4.791363 -0.795031 1.415145 4 6 0 -4.345407 -0.605503 -7.238035 5 48 0 -2.230143 -0.355746 0.712707 6 6 0 -3.961012 -0.068848 -8.636313 7 48 0 -5.940593 1.642698 1.253431 8 6 0 -3.136167 -1.013492 -9.499006 9 48 0 -5.894180 -2.382331 -0.518734 10 8 0 -2.727788 -0.754543 -10.635549 11 1 0 -4.862528 0.184373 -9.201679 12 34 0 -1.585770 1.510053 -3.705479 13 8 0 -5.248821 -2.727902 -6.360876 14 34 0 -5.778449 3.803263 -3.028494 15 8 0 -5.906156 -2.019381 -8.418545 16 34 0 -5.556687 -0.719380 -3.534423 17 8 0 -2.866921 -2.216246 -8.860317 18 34 0 -0.768956 1.898352 1.024335 19 1 0 -6.452813 -2.834070 -8.405438 20 34 0 -0.737281 -2.179041 -0.593498 21 1 0 -2.273368 -2.791630 -9.391220 22 48 0 -1.130623 -1.061155 -3.003204 23 16 0 -5.444767 0.716514 -6.348029 24 48 0 -1.150950 2.917981 -1.442268 25 34 0 -8.512007 2.037602 0.530844 26 1 0 -3.459677 -0.783480 -6.628469 27 34 0 -4.790249 4.050982 1.685090 28 34 0 -4.658813 -4.427752 -1.833502 29 1 0 -3.376882 0.850942 -8.532396 30 34 0 -8.608410 -2.407668 -0.921871 31 48 0 -4.335961 4.651606 -0.901624 32 48 0 -7.983444 2.585137 -2.056759 33 48 0 -8.247547 -0.879209 -3.077975 34 48 0 -4.124135 -3.056263 -4.103536 35 48 0 -2.142965 3.838498 2.411379 36 48 0 -2.033944 -4.577488 -1.038175 37 34 0 -1.878379 5.567683 -1.780674 38 34 0 -1.551261 -2.758542 -5.129697 39 48 0 -1.036572 6.406558 0.577645 40 34 0 -0.826781 6.071635 3.091574 41 48 0 -0.584253 -4.951569 -4.018138 42 34 0 -0.503534 -6.547998 -2.039803 43 48 0 -9.920491 -0.321462 0.314196 44 34 0 -9.596591 1.325881 -3.949203 45 34 0 -12.554821 -0.050281 -0.134117 46 48 0 -11.647602 0.840655 -2.335103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.946251 0.000000 3 Se 6.082655 8.765434 0.000000 4 C 3.967392 1.513593 8.666736 0.000000 5 Cd 5.621714 8.644713 2.691885 8.231100 0.000000 6 C 4.936630 2.563858 10.111806 1.546267 9.512223 7 Cd 5.581243 9.259321 2.699890 8.927711 4.248953 8 C 6.210588 3.131374 11.041109 2.596287 10.272906 9 Cd 5.708679 6.814421 2.734157 7.120732 4.364478 10 O 7.205260 4.300020 12.226169 3.765901 11.366161 11 H 5.407034 2.838318 10.662141 2.178811 10.272110 12 Se 2.722304 6.084898 6.466068 4.956826 4.839090 13 O 5.151908 1.251128 8.025694 2.467821 8.048299 14 Se 2.729051 7.119593 6.470284 6.261874 6.624531 15 O 6.002878 1.370410 9.972124 2.414248 9.983011 16 Se 2.863206 3.935678 5.008959 3.898321 5.407055 17 O 6.395139 2.811433 10.550282 2.722538 9.772908 18 Se 6.182454 10.122231 4.856625 9.344894 2.704281 19 H 6.698177 1.962750 10.166707 3.281844 10.349570 20 Se 6.344484 8.020694 4.731355 7.722983 2.694293 21 H 7.294890 3.697124 11.274052 3.702527 10.393496 22 Cd 4.367422 5.931741 5.744010 5.336314 3.938850 23 S 2.775619 2.769478 7.935904 1.936086 7.831829 24 Cd 4.233686 8.551576 5.933285 7.497360 4.065201 25 Se 6.263368 9.352761 4.759095 9.203371 6.724805 26 H 3.712364 2.126325 8.153113 1.089846 7.455708 27 Se 6.208262 10.750754 4.853526 10.074864 5.188344 28 Se 6.611353 6.030566 4.875237 6.626974 5.381715 29 H 4.644998 3.496019 10.181531 2.175924 9.393777 30 Se 6.803272 7.246230 4.757319 7.830384 6.896704 31 Cd 4.275523 9.162081 5.936385 8.233309 5.666931 32 Cd 4.299978 7.422949 5.802502 7.089507 7.029879 33 Cd 4.887375 5.302975 5.669252 5.710316 7.131089 34 Cd 4.840209 3.539600 6.001184 3.985005 5.837483 35 Cd 7.124842 11.646226 5.429189 10.849474 4.526010 36 Cd 7.391215 7.482280 5.284801 7.717369 4.574624 37 Se 5.029370 9.819561 7.693040 8.601002 6.436435 38 Se 5.396920 4.293102 7.562314 4.109491 6.353581 39 Cd 7.310618 12.138250 8.164726 11.009189 6.868158 40 Se 9.030383 13.765110 8.104285 12.793191 6.995689 41 Cd 7.676090 6.405430 8.031012 6.588043 6.797900 42 Se 9.364287 8.422470 7.963590 8.780367 6.992959 43 Cd 7.454832 9.090889 5.267287 9.391402 7.700743 44 Se 5.347573 6.401095 7.507644 6.490115 8.878392 45 Se 9.353522 10.438284 7.951487 10.870528 10.363851 46 Cd 7.637199 8.592507 7.984224 8.913594 9.970410 6 7 8 9 10 6 C 0.000000 7 Cd 10.230111 0.000000 8 C 1.522157 11.425194 0.000000 9 Cd 8.659355 4.398134 9.493453 0.000000 10 O 2.447032 12.546583 1.235135 10.725003 0.000000 11 H 1.093843 10.611233 2.122170 9.112948 2.737638 12 Se 5.696299 6.600975 6.506686 6.623323 7.379598 13 O 3.729160 8.806723 4.153356 5.887830 5.340654 14 Se 7.052939 4.798876 8.488246 6.676366 9.378029 15 O 2.763257 10.342105 3.138797 7.908154 4.076389 16 Se 5.385039 5.352602 6.443731 3.460302 7.643945 17 O 2.420441 11.252858 1.388177 8.875466 2.303776 18 Se 10.362780 5.183018 11.172432 6.853702 12.117251 19 H 3.729454 10.658216 3.938342 7.919358 4.813901 20 Se 8.918084 6.715006 9.296302 5.161446 10.336058 21 H 3.291135 12.100431 1.979347 9.591602 2.429933 22 Cd 6.381825 6.968901 6.798524 5.532592 7.803694 23 S 2.838056 7.673712 4.272143 6.617061 5.284771 24 Cd 8.280814 5.642147 9.181972 7.172479 10.024484 25 Se 10.449184 2.700047 11.781626 5.243132 12.881832 26 H 2.189400 8.611948 2.897852 6.768456 4.073474 27 Se 11.144146 2.703599 12.388256 6.889341 13.384504 28 Se 8.109575 6.929825 8.528515 2.727360 9.731257 29 H 1.094541 10.147015 2.113857 9.000536 2.724364 30 Se 9.304892 5.315510 10.269198 2.744122 11.474759 31 Cd 9.069106 4.033935 10.365704 7.214633 11.249976 32 Cd 8.155619 4.002348 9.582968 5.604130 10.600520 33 Cd 7.065846 5.517529 8.208159 3.787800 9.359498 34 Cd 5.431144 7.353697 5.853212 4.054387 7.065047 35 Cd 11.858505 4.536999 12.899052 7.833000 13.844146 36 Cd 9.042849 7.694419 9.246763 4.471013 10.354029 37 Se 9.116339 6.411933 10.220888 8.995659 10.913334 38 Se 5.033657 8.909628 4.964674 6.345350 5.976172 39 Cd 11.635302 6.870260 12.688748 10.101632 13.411834 40 Se 13.604127 7.010373 14.630619 10.496781 15.448121 41 Cd 7.521370 9.998209 7.215306 6.858728 8.124033 42 Se 9.871549 10.367956 9.654078 6.980365 10.601805 43 Cd 10.755966 4.536483 11.950100 4.599145 13.107992 44 Se 7.461503 6.366640 8.832330 6.263131 9.808968 45 Se 12.088888 6.967028 13.316905 7.067568 14.399536 46 Cd 9.980787 6.789021 11.278470 6.840227 12.288415 11 12 13 14 15 11 H 0.000000 12 Se 6.534737 0.000000 13 O 4.086653 6.199140 0.000000 14 Se 7.214118 4.826559 7.351285 0.000000 15 O 2.561053 7.303124 2.273344 7.935499 0.000000 16 Se 5.780693 4.557171 3.481060 4.556253 5.066239 17 O 3.140374 6.488375 3.490335 8.872522 3.077477 18 Se 11.147485 4.815507 9.798610 6.719310 11.441479 19 H 3.503428 8.040468 2.375100 8.568575 0.981185 20 Se 9.833828 4.900386 7.342880 8.193323 9.379452 21 H 3.949212 7.162746 4.247395 9.811346 3.839220 22 Cd 7.341631 2.703972 5.568802 6.727963 7.283531 23 S 2.960658 4.743904 3.450009 4.545182 3.461941 24 Cd 9.025347 2.700640 8.535880 4.971276 9.780489 25 Se 10.558180 8.136185 8.991897 4.822736 10.165684 26 H 3.086445 4.161213 2.655827 6.274929 3.273695 27 Se 11.553252 6.766331 10.530960 4.822424 11.839679 28 Se 8.695012 6.943012 4.871829 8.392329 7.121720 29 H 1.760511 5.190533 4.585606 6.691537 3.827394 30 Se 9.450161 8.509670 6.400951 7.142982 7.978287 31 Cd 9.440570 5.029365 9.224635 2.706295 10.172103 32 Cd 8.158043 6.693602 7.364236 2.700019 8.123364 33 Cd 7.077380 7.105041 4.815337 5.293810 5.941699 34 Cd 6.085886 5.239561 2.543289 7.137617 4.782261 35 Cd 12.474445 6.568720 11.389311 6.542950 12.874922 36 Cd 9.865039 6.661346 6.487491 9.392532 8.718244 37 Se 9.641395 4.500540 10.057577 4.458787 10.855776 38 Se 6.017165 4.500054 3.897267 8.083406 5.507085 39 Cd 12.206093 6.528593 12.219839 6.501291 13.252952 40 Se 14.215175 8.220951 13.650462 8.192665 14.958190 41 Cd 8.458762 6.546248 5.673739 10.227715 7.502264 42 Se 10.752587 8.299271 7.468772 11.659796 9.507104 43 Cd 10.788454 9.432911 8.495413 6.733754 9.760050 44 Se 7.162604 8.016644 6.415017 4.643634 6.692168 45 Se 11.893154 11.640848 9.965933 8.315433 10.803418 46 Cd 9.675629 10.176762 8.359776 6.610960 8.840378 16 17 18 19 20 16 Se 0.000000 17 O 6.151471 0.000000 18 Se 7.110356 10.910441 0.000000 19 H 5.385326 3.667048 11.984267 0.000000 20 Se 5.831494 8.536805 4.386745 9.701689 0.000000 21 H 7.026840 0.982462 11.521414 4.294336 8.951801 22 Cd 4.470911 6.217293 5.011044 7.788007 2.685343 23 S 3.160806 4.643055 8.809750 4.225604 7.978677 24 Cd 6.084244 9.183262 2.696236 10.472897 5.183741 25 Se 5.732474 11.753983 7.760011 10.384151 8.915750 26 H 3.738272 2.717595 8.543864 4.039975 6.766085 27 Se 7.112460 12.417042 4.608818 12.328293 7.773783 28 Se 4.177479 7.581409 7.957249 6.996327 4.687507 29 H 5.674258 3.126538 9.961398 4.801749 8.898000 30 Se 4.357610 9.798993 9.153500 7.799500 7.881293 31 Cd 6.104858 10.614437 4.900331 10.808498 7.726784 32 Cd 4.358035 9.773458 7.874874 8.486245 8.794623 33 Cd 2.733975 8.010885 8.970681 5.951841 8.016626 34 Cd 2.799486 4.991310 7.880388 4.896781 4.955872 35 Cd 8.232880 12.815427 2.752446 13.420189 6.871392 36 Cd 5.790161 8.213112 6.913078 8.765983 2.762538 37 Se 7.492179 10.568260 4.750040 11.636254 7.919800 38 Se 4.769331 3.992815 7.756982 5.895879 4.644942 39 Cd 9.387200 12.914258 4.538179 13.979294 8.670275 40 Se 10.601591 14.686690 4.657587 15.593111 9.036672 41 Cd 6.547558 6.011594 8.507765 7.627070 4.408909 42 Se 7.857546 8.418378 8.988894 9.471456 4.608060 43 Cd 5.832066 11.726668 9.443647 9.714422 9.413069 44 Se 4.547083 9.052854 10.148446 6.859050 10.101120 45 Se 7.809203 13.217162 12.001908 10.648884 12.016526 46 Cd 6.400885 11.358847 11.434575 8.794226 11.453684 21 22 23 24 25 21 H 0.000000 22 Cd 6.716187 0.000000 23 S 5.623687 5.741062 0.000000 24 Cd 9.851159 4.274396 6.881120 0.000000 25 Se 12.676334 8.750807 7.646707 7.671597 0.000000 26 H 3.615632 4.317886 2.503839 6.776999 9.205450 27 Se 13.260493 7.842634 8.722275 4.930370 4.386054 28 Se 8.092364 5.015007 6.889277 8.149721 7.889108 29 H 3.901750 6.266878 3.010927 7.713452 10.484274 30 Se 10.583481 7.877966 7.015151 9.178620 4.677616 31 Cd 11.477339 6.879424 6.810120 3.666340 5.130726 32 Cd 10.738199 7.819997 5.324625 6.868141 2.697195 33 Cd 8.899732 7.119642 4.592947 8.213152 4.647719 34 Cd 5.608473 3.761955 4.584284 7.184273 8.165682 35 Cd 13.537982 7.372188 9.867923 4.084365 6.880722 36 Cd 8.545172 4.128186 8.237397 7.558110 9.390768 37 Se 11.311700 6.781978 7.557361 2.768500 7.861909 38 Se 4.322397 2.753185 5.359079 6.780877 10.173333 39 Cd 13.620375 8.282395 9.988681 4.032778 8.658643 40 Se 15.377589 9.386977 11.794458 5.532300 9.049501 41 Cd 6.032285 4.057577 7.821774 8.299764 11.506130 42 Se 8.443101 5.605963 9.785179 9.506890 12.019001 43 Cd 12.600608 9.424121 8.092882 9.512308 2.756074 44 Se 10.009948 8.846778 4.833564 8.952562 4.664085 45 Se 14.103802 11.822259 9.473835 11.856226 4.598453 46 Cd 12.282449 10.708412 7.388786 10.737418 4.413422 26 27 28 29 30 26 H 0.000000 27 Se 9.708641 0.000000 28 Se 6.140876 9.180778 0.000000 29 H 2.510603 10.799763 8.624566 0.000000 30 Se 7.855743 7.942843 4.528921 9.793239 0.000000 31 Cd 7.943852 2.694108 9.132763 8.578669 8.251520 32 Cd 7.260343 5.132897 7.764252 8.133986 5.158163 33 Cd 5.961449 7.677661 5.198065 7.514487 2.667432 34 Cd 3.461551 9.190475 2.705534 5.953104 5.536460 35 Cd 10.237933 2.753317 9.627014 11.411146 9.587863 36 Cd 6.904969 9.458534 2.746799 9.350651 6.924251 37 Se 8.144869 4.773980 10.375082 8.371315 10.470773 38 Se 3.128776 10.163758 4.827841 5.285795 8.223884 39 Cd 10.464041 4.567851 11.675467 10.924045 11.716307 40 Se 12.182118 4.665867 12.213844 12.995205 12.188522 41 Cd 5.696917 11.457012 4.652855 7.864251 8.969136 42 Se 7.938785 12.024521 4.669513 10.254473 9.169576 43 Cd 9.495061 6.878735 7.011382 11.065964 2.757113 44 Se 7.020654 7.891284 7.871603 7.740544 4.907202 45 Se 11.199814 8.967634 9.186789 12.473085 4.663902 46 Cd 9.386848 8.572716 8.766463 10.334959 4.667495 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.348421 0.000000 33 Cd 7.115259 3.621370 0.000000 34 Cd 8.349153 7.135051 4.774292 0.000000 35 Cd 4.055412 7.459649 9.468668 9.690557 0.000000 36 Cd 9.512839 9.366816 7.513116 4.009920 9.096160 37 Se 2.766159 6.800266 9.154873 9.209320 4.542399 38 Se 8.974488 8.909030 7.251324 2.785916 10.036876 39 Cd 4.019212 8.354781 10.883203 10.999613 3.343892 40 Se 5.502405 9.480444 11.893079 12.081420 2.679908 41 Cd 10.770745 10.742298 8.728923 4.016248 11.001525 42 Se 11.891765 11.805231 9.653119 5.436907 11.418409 43 Cd 7.576054 4.221598 3.823172 7.784166 9.066055 44 Se 6.929821 2.787349 2.727890 7.012474 10.115670 45 Se 9.499814 5.616001 5.282616 9.791255 11.402144 46 Cd 8.368889 4.067770 3.882031 8.655396 11.038763 36 37 38 39 40 36 Cd 0.000000 37 Se 10.173495 0.000000 38 Se 4.503565 8.980478 0.000000 39 Cd 11.146967 2.640837 10.809149 0.000000 40 Se 11.485465 5.009853 12.086612 2.544804 0.000000 41 Cd 3.334924 10.832159 2.641976 12.261030 13.119370 42 Se 2.688554 12.196191 5.000516 13.227081 13.626836 43 Cd 9.063128 10.185582 10.277127 11.147182 11.457796 44 Se 10.025841 9.070072 9.099638 10.935244 12.206732 45 Se 11.489202 12.176168 12.384217 13.223745 13.617263 46 Cd 11.111288 10.866918 11.077007 12.331154 13.187197 41 42 43 44 45 41 Cd 0.000000 42 Se 2.543405 0.000000 43 Cd 11.285936 11.532135 0.000000 44 Se 10.983323 12.178977 4.582055 0.000000 45 Se 13.505656 13.823367 2.685930 5.019943 0.000000 46 Cd 12.600800 13.374216 3.369305 2.654696 2.541879 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.014183 -0.174646 2.829443 2 6 0 4.645924 1.205604 3.747979 3 34 0 -0.549911 0.094939 -3.223574 4 6 0 3.606949 0.303322 4.378361 5 48 0 -0.335829 -2.428364 -2.310691 6 6 0 3.871530 -0.007517 5.869775 7 48 0 -2.686518 1.087785 -1.905024 8 6 0 5.193439 -0.698710 6.172710 9 48 0 1.671341 1.446604 -2.378203 10 8 0 5.570856 -1.034962 7.299674 11 1 0 3.845547 0.915830 6.455648 12 34 0 0.298370 -2.854643 2.467685 13 8 0 4.920027 1.276437 2.529303 14 34 0 -2.420716 1.111073 2.886429 15 8 0 5.261905 2.041087 4.642718 16 34 0 1.757944 1.231428 1.074317 17 8 0 5.942689 -0.935275 5.028290 18 34 0 -2.296716 -4.056467 -1.406622 19 1 0 5.906678 2.638317 4.206475 20 34 0 2.028670 -3.691344 -2.040061 21 1 0 6.759319 -1.446530 5.220553 22 48 0 2.216308 -3.189619 0.591313 23 16 0 1.919113 1.240298 4.230998 24 48 0 -1.994973 -3.555097 1.225349 25 34 0 -2.917794 3.674968 -1.167969 26 1 0 3.544559 -0.612741 3.791250 27 34 0 -4.869843 -0.250609 -1.038284 28 34 0 4.207207 0.455277 -2.219622 29 1 0 3.081711 -0.658035 6.258405 30 34 0 1.631464 4.179393 -2.132281 31 48 0 -4.066300 -0.543962 1.516413 32 48 0 -2.060802 3.311339 1.363473 33 48 0 1.411570 3.883925 0.509601 34 48 0 4.195963 0.006133 0.448347 35 48 0 -4.790697 -2.925736 -1.684956 36 48 0 4.195860 -2.207047 -2.895497 37 34 0 -4.186791 -2.982447 2.816763 38 34 0 4.693498 -2.494440 1.571253 39 48 0 -5.996386 -4.057068 1.221592 40 34 0 -6.929623 -4.436501 -1.115313 41 48 0 6.131618 -3.395318 -0.453659 42 34 0 6.540585 -3.520943 -2.960823 43 48 0 -0.908109 5.250357 -2.204916 44 34 0 -0.192523 5.145588 2.319704 45 34 0 -1.174138 7.887325 -1.769200 46 48 0 -0.768523 7.094372 0.611525 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0097287 0.0093439 0.0066241 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5370.4319536462 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20236 LenP2D= 50594. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7542 S= 0.5021 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) = -1384.41050095 A.U. after 15 cycles Convg = 0.5859D-08 -V/T = 2.1931 = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7542, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20236 LenP2D= 50594. 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 -0.000334278 -0.001031903 0.000839948 2 6 -0.003734772 0.001100848 -0.002554340 3 34 -0.000203735 -0.000096382 0.000050798 4 6 0.001495315 0.001011337 -0.002837369 5 48 0.000252070 -0.000040947 0.000424529 6 6 -0.002554751 -0.001925271 0.002765712 7 48 -0.000361314 -0.000213880 0.000278261 8 6 -0.000947104 0.000720467 0.001987415 9 48 0.000017195 0.000520035 -0.000485966 10 8 0.000980684 -0.000736338 -0.000413050 11 1 -0.000169806 0.000797869 -0.000893297 12 34 0.001505097 0.000273755 0.000375506 13 8 0.006424469 -0.005326604 0.007774493 14 34 -0.000530007 0.000676306 -0.000086816 15 8 0.002893981 0.003773250 0.000974248 16 34 0.001696662 0.001417063 0.001889273 17 8 -0.000109106 0.000992583 0.001011054 18 34 -0.000244474 -0.000060595 -0.000494178 19 1 -0.001448572 -0.002258969 0.000445414 20 34 0.000094884 0.000036345 -0.000475075 21 1 0.000200413 -0.000878370 -0.001370772 22 48 -0.000216083 0.000444572 0.000177838 23 16 0.000453654 -0.000028793 -0.001214620 24 48 0.000101680 0.000124581 0.000054046 25 34 0.000260003 0.000124156 -0.000624783 26 1 0.000195161 -0.001115743 0.000163366 27 34 0.000303780 -0.000084835 -0.000412551 28 34 0.000046320 -0.000547197 0.000449468 29 1 -0.000206621 0.001401322 0.001040065 30 34 0.000329243 -0.000172851 0.000758559 31 48 -0.000749693 -0.000317768 -0.000436578 32 48 0.000936933 0.000205319 -0.000165549 33 48 -0.000673899 0.000186447 -0.001184694 34 48 -0.003059494 0.001964634 -0.007438182 35 48 0.000251860 0.000706035 -0.000232797 36 48 -0.000058310 -0.000286935 -0.000506912 37 34 0.000135673 0.000034647 0.000395064 38 34 -0.002197150 -0.000379851 -0.000838724 39 48 -0.000079906 -0.000192463 -0.000303619 40 34 -0.000045486 -0.000181344 0.000597769 41 48 -0.000205640 0.000078836 0.000527280 42 34 0.000119637 -0.000065472 0.000242020 43 48 -0.000467875 -0.000260699 -0.000571226 44 34 -0.000550702 -0.000558956 -0.000047598 45 34 -0.000342552 -0.000339440 0.000660499 46 48 0.000796616 0.000511197 -0.000293929 ------------------------------------------------------------------- Cartesian Forces: Max 0.007774493 RMS 0.001549938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030501240 RMS 0.002762245 Search for a local minimum. Step number 32 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 32 31 DE= 5.30D-04 DEPred=-3.14D-03 R=-1.69D-01 Trust test=-1.69D-01 RLast= 3.69D-01 DXMaxT set to 6.51D-01 ITU= -1 1 0 1 1 0 -1 1 1 1 1 -1 1 0 -1 1 -1 1 1 0 ITU= -1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.59769. Iteration 1 RMS(Cart)= 0.04031480 RMS(Int)= 0.00049241 Iteration 2 RMS(Cart)= 0.00083418 RMS(Int)= 0.00003166 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00003166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.14441 -0.00070 0.01335 0.00000 0.01331 5.15772 R2 5.15716 0.00052 -0.00010 0.00000 -0.00014 5.15702 R3 5.41068 -0.00324 -0.04763 0.00000 -0.04772 5.36296 R4 5.24516 -0.00619 0.00678 0.00000 0.00678 5.25194 R5 2.86028 -0.00013 0.00746 0.00000 0.00746 2.86773 R6 2.36429 0.00886 0.01483 0.00000 0.01483 2.37912 R7 2.58970 -0.00212 -0.00690 0.00000 -0.00690 2.58280 R8 5.08692 0.00061 0.00846 0.00000 0.00847 5.09539 R9 5.10205 0.00006 0.01243 0.00000 0.01245 5.11450 R10 5.16681 0.00071 0.02110 0.00000 0.02114 5.18794 R11 2.92202 -0.00430 0.00483 0.00000 0.00483 2.92685 R12 3.65867 -0.00032 0.00479 0.00000 0.00479 3.66346 R13 2.05951 0.00043 -0.00217 0.00000 -0.00217 2.05734 R14 5.11035 0.00128 0.00697 0.00000 0.00698 5.11733 R15 5.09148 0.00052 0.00135 0.00000 0.00132 5.09280 R16 2.87646 -0.00068 0.00045 0.00000 0.00045 2.87691 R17 2.06706 0.00078 -0.00101 0.00000 -0.00101 2.06605 R18 2.06838 0.00117 0.00160 0.00000 0.00160 2.06998 R19 5.10235 0.00009 -0.00154 0.00000 -0.00154 5.10081 R20 5.10906 0.00072 0.00887 0.00000 0.00888 5.11795 R21 2.33407 0.00055 -0.00354 0.00000 -0.00354 2.33053 R22 2.62327 -0.00024 0.00017 0.00000 0.00017 2.62345 R23 5.15396 0.00004 0.01050 0.00000 0.01054 5.16450 R24 5.18564 -0.00011 -0.01048 0.00000 -0.01046 5.17518 R25 5.10977 -0.00084 -0.00786 0.00000 -0.00783 5.10194 R26 5.10347 -0.00071 -0.00259 0.00000 -0.00258 5.10089 R27 5.11416 -0.00043 -0.00149 0.00000 -0.00150 5.11265 R28 5.10230 -0.00124 -0.00539 0.00000 -0.00536 5.09693 R29 1.85417 0.00269 0.00222 0.00000 0.00222 1.85639 R30 5.16646 -0.00021 -0.00504 0.00000 -0.00507 5.16140 R31 5.29026 -0.00305 0.00406 0.00000 0.00403 5.29429 R32 1.85658 0.00138 0.00015 0.00000 0.00015 1.85673 R33 5.09515 0.00034 -0.00069 0.00000 -0.00069 5.09446 R34 5.20137 0.00034 -0.00871 0.00000 -0.00871 5.19266 R35 5.07456 -0.00162 -0.00474 0.00000 -0.00473 5.06984 R36 5.22044 0.00073 -0.00286 0.00000 -0.00287 5.21757 R37 5.20277 0.00202 -0.02407 0.00000 -0.02403 5.17873 R38 5.23171 -0.00064 -0.00494 0.00000 -0.00493 5.22678 R39 5.09696 -0.00135 -0.00449 0.00000 -0.00450 5.09246 R40 5.20823 0.00063 -0.00296 0.00000 -0.00296 5.20527 R41 5.09113 0.00037 -0.00278 0.00000 -0.00281 5.08832 R42 5.20301 0.00016 -0.00783 0.00000 -0.00783 5.19518 R43 5.11272 0.00081 0.01406 0.00000 0.01406 5.12678 R44 5.19070 -0.00005 -0.00269 0.00000 -0.00268 5.18802 R45 5.04072 0.00004 -0.00932 0.00000 -0.00936 5.03136 R46 5.21019 0.00009 -0.00738 0.00000 -0.00737 5.20282 R47 5.22728 0.00044 0.00062 0.00000 0.00061 5.22789 R48 5.26733 0.00030 -0.01655 0.00000 -0.01654 5.25079 R49 5.15496 -0.00109 -0.00370 0.00000 -0.00371 5.15125 R50 5.26462 -0.00137 0.02775 0.00000 0.02778 5.29239 R51 6.31904 -0.00007 0.02016 0.00000 0.02017 6.33921 R52 5.06429 -0.00010 0.00279 0.00000 0.00278 5.06707 R53 6.30209 -0.00057 0.01105 0.00000 0.01104 6.31313 R54 5.08063 -0.00005 0.00456 0.00000 0.00456 5.08519 R55 4.99046 -0.00009 0.00275 0.00000 0.00277 4.99322 R56 4.99261 0.00052 -0.00233 0.00000 -0.00233 4.99028 R57 4.80898 0.00040 -0.00014 0.00000 -0.00013 4.80885 R58 4.80634 0.00036 -0.00284 0.00000 -0.00284 4.80350 R59 5.07567 0.00006 0.00277 0.00000 0.00276 5.07843 R60 6.36706 -0.00035 0.01548 0.00000 0.01552 6.38258 R61 5.01665 -0.00020 0.00280 0.00000 0.00281 5.01946 R62 4.80346 0.00076 0.00030 0.00000 0.00030 4.80375 A1 2.17465 0.00136 0.01154 0.00000 0.01172 2.18638 A2 1.90809 0.00238 0.00457 0.00000 0.00467 1.91276 A3 2.08172 -0.00730 -0.00508 0.00000 -0.00510 2.07663 A4 1.90416 -0.00002 0.00800 0.00000 0.00808 1.91224 A5 1.94282 0.00875 -0.01267 0.00000 -0.01275 1.93007 A6 1.18973 -0.01151 -0.01216 0.00000 -0.01216 1.17756 A7 2.20162 -0.00769 -0.00424 0.00000 -0.00424 2.19739 A8 1.98237 0.00248 0.01550 0.00000 0.01550 1.99787 A9 2.09783 0.00530 -0.01090 0.00000 -0.01089 2.08694 A10 1.81525 0.00006 -0.00423 0.00000 -0.00425 1.81099 A11 1.86914 0.00049 0.00166 0.00000 0.00169 1.87083 A12 1.88612 -0.00025 0.00245 0.00000 0.00250 1.88862 A13 1.98678 0.00801 0.01143 0.00000 0.01138 1.99816 A14 1.85274 0.00275 0.01454 0.00000 0.01448 1.86722 A15 1.89230 -0.00753 -0.00549 0.00000 -0.00548 1.88682 A16 1.89639 -0.00566 -0.02223 0.00000 -0.02219 1.87420 A17 1.93952 0.00111 -0.00235 0.00000 -0.00233 1.93719 A18 1.89218 0.00121 0.00467 0.00000 0.00473 1.89690 A19 2.23960 0.00003 0.00124 0.00000 0.00130 2.24090 A20 2.14511 -0.00117 -0.00362 0.00000 -0.00359 2.14153 A21 1.89711 0.00113 0.00306 0.00000 0.00307 1.90018 A22 2.01733 -0.00221 0.01270 0.00000 0.01271 2.03004 A23 1.92075 0.00157 0.00673 0.00000 0.00675 1.92750 A24 1.91609 -0.00070 -0.01527 0.00000 -0.01527 1.90082 A25 1.87271 0.00044 -0.00601 0.00000 -0.00596 1.86675 A26 1.86098 0.00155 0.00529 0.00000 0.00525 1.86623 A27 1.86960 -0.00056 -0.00462 0.00000 -0.00462 1.86498 A28 2.15732 -0.00023 -0.00597 0.00000 -0.00595 2.15137 A29 2.23141 0.00003 -0.00060 0.00000 -0.00057 2.23084 A30 1.89406 0.00020 0.00681 0.00000 0.00681 1.90087 A31 2.17800 0.00122 0.00303 0.00000 0.00304 2.18104 A32 1.96280 0.00016 -0.00273 0.00000 -0.00272 1.96008 A33 2.14229 -0.00138 -0.00047 0.00000 -0.00046 2.14182 A34 2.20639 0.00064 -0.00116 0.00000 -0.00115 2.20525 A35 2.10392 0.00052 -0.00345 0.00000 -0.00349 2.10042 A36 1.95010 -0.00119 0.00513 0.00000 0.00517 1.95527 A37 1.87089 -0.00230 0.00129 0.00000 0.00127 1.87216 A38 1.79155 -0.00111 -0.01298 0.00000 -0.01305 1.77851 A39 1.82449 0.00182 0.00027 0.00000 0.00031 1.82480 A40 1.81060 -0.00174 -0.00991 0.00000 -0.00994 1.80066 A41 1.82823 -0.00027 -0.00343 0.00000 -0.00348 1.82475 A42 1.86907 0.00107 0.00582 0.00000 0.00584 1.87491 A43 1.95646 -0.00073 0.01138 0.00000 0.01138 1.96784 A44 2.12310 0.00072 -0.00130 0.00000 -0.00132 2.12178 A45 2.05008 -0.00061 -0.00659 0.00000 -0.00654 2.04354 A46 2.08150 -0.00068 0.00368 0.00000 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-0.00524 0.00000 -0.00523 -2.77026 D188 1.40796 -0.00009 0.01189 0.00000 0.01188 1.41984 D189 -0.27561 -0.00006 0.01544 0.00000 0.01543 -0.26018 D190 0.88970 -0.00123 -0.02279 0.00000 -0.02271 0.86699 D191 2.58531 -0.00185 -0.02221 0.00000 -0.02212 2.56318 D192 -1.25051 0.00088 -0.00396 0.00000 -0.00392 -1.25443 D193 0.44510 0.00027 -0.00337 0.00000 -0.00333 0.44176 D194 1.00419 0.00003 0.00316 0.00000 0.00316 1.00735 D195 -0.99745 0.00000 -0.00376 0.00000 -0.00376 -1.00122 D196 -1.05888 -0.00034 -0.00100 0.00000 -0.00102 -1.05990 D197 0.99028 0.00020 0.00646 0.00000 0.00647 0.99675 D198 -0.73384 -0.00004 -0.00297 0.00000 -0.00299 -0.73682 D199 -0.74440 0.00004 -0.00143 0.00000 -0.00145 -0.74585 D200 0.72468 -0.00010 0.00194 0.00000 0.00195 0.72663 D201 0.71411 -0.00003 0.00348 0.00000 0.00349 0.71760 D202 0.76586 0.00035 0.00133 0.00000 0.00136 0.76722 D203 0.85741 0.00021 0.00176 0.00000 0.00180 0.85921 D204 -0.73887 -0.00052 -0.00147 0.00000 -0.00151 -0.74038 D205 -0.64731 -0.00067 -0.00104 0.00000 -0.00108 -0.64839 D206 1.03181 0.00000 0.00107 0.00000 0.00107 1.03287 D207 -1.00518 0.00010 -0.00827 0.00000 -0.00828 -1.01346 D208 -0.78995 0.00008 -0.00306 0.00000 -0.00307 -0.79302 D209 -0.85850 -0.00007 0.01353 0.00000 0.01353 -0.84497 D210 0.64625 0.00002 -0.00369 0.00000 -0.00371 0.64254 D211 0.57770 -0.00013 0.01290 0.00000 0.01289 0.59059 Item Value Threshold Converged? Maximum Force 0.030501 0.000450 NO RMS Force 0.002762 0.000300 NO Maximum Displacement 0.296895 0.001800 NO RMS Displacement 0.040522 0.001200 NO Predicted change in Energy=-4.210512D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.253692 1.786135 -4.038131 2 6 0 -5.152885 -1.910481 -7.189485 3 34 0 -4.809156 -0.802576 1.374820 4 6 0 -4.355288 -0.619463 -7.195630 5 48 0 -2.240756 -0.359264 0.684038 6 6 0 -4.013351 -0.082855 -8.607712 7 48 0 -5.949564 1.647012 1.219886 8 6 0 -3.177785 -0.997088 -9.492978 9 48 0 -5.912278 -2.387446 -0.576644 10 8 0 -2.825637 -0.735936 -10.645684 11 1 0 -4.928108 0.147336 -9.160483 12 34 0 -1.559247 1.510561 -3.701429 13 8 0 -5.181947 -2.755868 -6.257017 14 34 0 -5.768792 3.817171 -3.024884 15 8 0 -5.934215 -2.098493 -8.295020 16 34 0 -5.534275 -0.696280 -3.536421 17 8 0 -2.818534 -2.172013 -8.846619 18 34 0 -0.769397 1.887372 1.031680 19 1 0 -6.466418 -2.922879 -8.248328 20 34 0 -0.741819 -2.192602 -0.602451 21 1 0 -2.231482 -2.733004 -9.399834 22 48 0 -1.096873 -1.057161 -3.007103 23 16 0 -5.442229 0.721883 -6.313812 24 48 0 -1.135229 2.913089 -1.434448 25 34 0 -8.522639 2.039704 0.505099 26 1 0 -3.451826 -0.777107 -6.608969 27 34 0 -4.791588 4.050372 1.686618 28 34 0 -4.665191 -4.422740 -1.907546 29 1 0 -3.458924 0.856357 -8.505895 30 34 0 -8.621688 -2.407982 -0.974811 31 48 0 -4.327603 4.658041 -0.895179 32 48 0 -7.981447 2.602714 -2.074078 33 48 0 -8.225914 -0.854354 -3.100467 34 48 0 -4.099969 -3.020631 -4.160290 35 48 0 -2.150874 3.818245 2.415104 36 48 0 -2.054986 -4.575807 -1.070578 37 34 0 -1.867585 5.556989 -1.786034 38 34 0 -1.493571 -2.728364 -5.142488 39 48 0 -1.030216 6.391058 0.577205 40 34 0 -0.828009 6.050527 3.090933 41 48 0 -0.556560 -4.934840 -4.034787 42 34 0 -0.518106 -6.546106 -2.069183 43 48 0 -9.919041 -0.322949 0.270057 44 34 0 -9.559254 1.351179 -3.988443 45 34 0 -12.548959 -0.029237 -0.198265 46 48 0 -11.626093 0.855781 -2.395311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.940097 0.000000 3 Se 6.025778 8.642507 0.000000 4 C 3.970772 1.517539 8.584412 0.000000 5 Cd 5.563589 8.536928 2.696365 8.162604 0.000000 6 C 4.942870 2.578782 10.040032 1.548820 9.463356 7 Cd 5.526489 9.165586 2.706476 8.859996 4.250592 8 C 6.217657 3.168815 10.991280 2.609008 10.239946 9 Cd 5.670237 6.673368 2.745342 7.025735 4.379831 10 O 7.215258 4.329082 12.183239 3.775748 11.351060 11 H 5.420240 2.858316 10.578709 2.185579 10.217294 12 Se 2.729348 6.065006 6.456068 4.956237 4.815913 13 O 5.139544 1.258976 7.886651 2.475597 7.910282 14 Se 2.728975 7.108393 6.451384 6.251147 6.606493 15 O 6.002966 1.366760 9.820945 2.426767 9.863572 16 Se 2.837955 3.868413 4.965620 3.845220 5.364058 17 O 6.391258 2.874662 10.503130 2.738209 9.718709 18 Se 6.152523 10.061123 4.865513 9.318340 2.707974 19 H 6.693037 1.967605 9.992356 3.297085 10.208600 20 Se 6.321985 7.932598 4.731279 7.681271 2.694994 21 H 7.297932 3.754568 11.245626 3.719694 10.359498 22 Cd 4.371825 5.888269 5.748661 5.324717 3.926837 23 S 2.779205 2.789241 7.863829 1.938621 7.770985 24 Cd 4.215922 8.516387 5.932613 7.485915 4.051971 25 Se 6.239322 9.282555 4.756566 9.150913 6.726747 26 H 3.717850 2.124885 8.098387 1.088700 7.404676 27 Se 6.179713 10.698014 4.862985 10.044503 5.191994 28 Se 6.577147 5.869256 4.888788 6.521103 5.395001 29 H 4.632177 3.501119 10.109585 2.167559 9.349681 30 Se 6.786304 7.134583 4.757467 7.752389 6.904007 31 Cd 4.258104 9.134816 5.933222 8.218789 5.658816 32 Cd 4.291906 7.384923 5.792610 7.054200 7.023963 33 Cd 4.861064 5.222928 5.630729 5.639793 7.098571 34 Cd 4.810775 3.393684 6.005011 3.878670 5.831557 35 Cd 7.084882 11.579228 5.431449 10.812905 4.522859 36 Cd 7.356289 7.358122 5.272826 7.645933 4.570823 37 Se 4.998479 9.785377 7.686865 8.579101 6.422037 38 Se 5.405421 4.271967 7.561552 4.105152 6.333982 39 Cd 7.273061 12.092701 8.164859 10.982734 6.858838 40 Se 8.985760 13.702890 8.109229 12.757109 6.991024 41 Cd 7.670743 6.342323 8.026458 6.560772 6.785258 42 Se 9.341178 8.317913 7.953767 8.725223 6.987472 43 Cd 7.423268 8.993402 5.249902 9.315564 7.689523 44 Se 5.323594 6.348322 7.481089 6.422674 8.849753 45 Se 9.319421 10.349790 7.935818 10.791095 10.351156 46 Cd 7.610303 8.516968 7.964588 8.836516 9.952049 6 7 8 9 10 6 C 0.000000 7 Cd 10.164794 0.000000 8 C 1.522396 11.377147 0.000000 9 Cd 8.568262 4.416533 9.429293 0.000000 10 O 2.447552 12.499165 1.233264 10.660226 0.000000 11 H 1.093309 10.537764 2.117520 9.004222 2.721466 12 Se 5.712548 6.596427 6.515366 6.626283 7.407643 13 O 3.746515 8.710836 4.193020 5.738969 5.375194 14 Se 7.032762 4.770780 8.469158 6.671713 9.352515 15 O 2.801837 10.225580 3.200953 7.723815 4.128612 16 Se 5.329867 5.318452 6.412808 3.429754 7.607885 17 O 2.418521 11.212619 1.388269 8.832336 2.301956 18 Se 10.359677 5.189155 11.175368 6.878227 12.143751 19 H 3.769938 10.526068 4.009107 7.710285 4.877020 20 Se 8.901581 6.721916 9.295410 5.174193 10.360053 21 H 3.290259 12.074234 1.979285 9.566418 2.427642 22 Cd 6.389204 6.980587 6.811782 5.555621 7.838350 23 S 2.819800 7.607224 4.264934 6.542474 5.266584 24 Cd 8.289450 5.641478 9.187024 7.186912 10.050857 25 Se 10.386638 2.699230 11.736742 5.252029 12.825754 26 H 2.189125 8.567731 2.905340 6.710884 4.085203 27 Se 11.120362 2.708300 12.371927 6.915476 13.373832 28 Se 8.009476 6.947829 8.454954 2.732938 9.660825 29 H 1.095388 10.070712 2.118638 8.911466 2.741377 30 Se 9.214344 5.329156 10.207148 2.738587 11.398058 31 Cd 9.058587 4.021263 10.354936 7.228523 11.243809 32 Cd 8.102248 3.986492 9.543260 5.605843 10.545207 33 Cd 6.976434 5.486715 8.146666 3.751396 9.279402 34 Cd 5.330815 7.358952 5.777778 4.065453 6.993146 35 Cd 11.840181 4.535730 12.885822 7.849161 13.848468 36 Cd 8.990561 7.690086 9.219801 4.462240 10.345104 37 Se 9.107549 6.402033 10.201448 8.996456 10.909271 38 Se 5.035452 8.915133 4.976008 6.363028 6.002444 39 Cd 11.626406 6.864328 12.673015 10.110787 13.415320 40 Se 13.587607 7.008715 14.613184 10.511913 15.451254 41 Cd 7.510179 10.000842 7.222780 6.865252 8.153739 42 Se 9.835787 10.365611 9.642522 6.972748 10.613159 43 Cd 10.665345 4.532071 11.883427 4.586197 13.024605 44 Se 7.358746 6.343822 8.748566 6.238440 9.696211 45 Se 11.982415 6.955068 13.234324 7.053358 14.289541 46 Cd 9.870603 6.776332 11.188562 6.817166 12.167590 11 12 13 14 15 11 H 0.000000 12 Se 6.558115 0.000000 13 O 4.113775 6.152836 0.000000 14 Se 7.198612 4.847518 7.348192 0.000000 15 O 2.608644 7.298403 2.269693 7.924442 0.000000 16 Se 5.719196 4.549530 3.430406 4.548396 4.976989 17 O 3.150904 6.451367 3.554243 8.858157 3.164985 18 Se 11.144631 4.813333 9.703369 6.721144 11.381995 19 H 3.553118 8.025585 2.375516 8.555661 0.982361 20 Se 9.810211 4.897476 7.211527 8.200976 9.281458 21 H 3.952903 7.136634 4.310807 9.800885 3.915795 22 Cd 7.348011 2.699828 5.489570 6.751759 7.241983 23 S 2.949231 4.745956 3.487940 4.528190 3.481631 24 Cd 9.040296 2.699274 8.471728 4.981642 9.757749 25 Se 10.484521 8.152527 8.937782 4.817037 10.063136 26 H 3.089374 4.155606 2.651921 6.270677 3.278885 27 Se 11.528744 6.777147 10.467981 4.817423 11.779102 28 Se 8.576702 6.933179 4.686512 8.388237 6.914649 29 H 1.757754 5.207652 4.590689 6.644050 3.860398 30 Se 9.336884 8.524523 6.313045 7.148031 7.804086 31 Cd 9.435164 5.044350 9.189410 2.705499 10.148379 32 Cd 8.097462 6.714590 7.351774 2.697180 8.061801 33 Cd 6.971563 7.099185 4.779676 5.278855 5.812327 34 Cd 5.976936 5.215124 2.374245 7.129492 4.616362 35 Cd 12.457240 6.564101 11.296551 6.533207 12.807351 36 Cd 9.798442 6.649136 6.323702 9.383696 8.566100 37 Se 9.644359 4.487471 10.003914 4.447598 10.840240 38 Se 6.017473 4.477661 3.853186 8.099740 5.482200 39 Cd 12.206563 6.511976 12.149473 6.484908 13.222634 40 Se 14.204073 8.202572 13.560735 8.173275 14.903684 41 Cd 8.438702 6.531439 5.574982 10.236452 7.423855 42 Se 10.702187 8.286017 7.324975 11.656783 9.374249 43 Cd 10.680153 9.435074 8.423886 6.724716 9.612073 44 Se 7.046045 8.006741 6.416782 4.623545 6.602102 45 Se 11.765624 11.636877 9.920478 8.291882 10.658054 46 Cd 9.546332 10.172319 8.335695 6.593495 8.713885 16 17 18 19 20 16 Se 0.000000 17 O 6.144204 0.000000 18 Se 7.088502 10.874666 0.000000 19 H 5.294214 3.772110 11.904332 0.000000 20 Se 5.815049 8.501734 4.395148 9.579341 0.000000 21 H 7.031095 0.982541 11.502262 4.392802 8.938964 22 Cd 4.483409 6.189262 5.008920 7.731970 2.682842 23 S 3.119865 4.655483 8.783506 4.251542 7.950328 24 Cd 6.066089 9.145056 2.695870 10.435951 5.187974 25 Se 5.722745 11.735843 7.772597 10.270236 8.926379 26 H 3.712637 2.711808 8.524927 4.047173 6.739883 27 Se 7.096649 12.391937 4.613625 12.252936 7.785576 28 Se 4.158732 7.525068 7.977078 6.760141 4.697833 29 H 5.604769 3.114035 9.963026 4.836734 8.896248 30 Se 4.361638 9.782516 9.172488 7.603574 7.891601 31 Cd 6.091056 10.590199 4.904103 10.775606 7.737884 32 Cd 4.360098 9.763247 7.884866 8.423114 8.807551 33 Cd 2.731293 7.999640 8.954962 5.820231 8.002666 34 Cd 2.801616 4.931927 7.882750 4.724584 4.961957 35 Cd 8.200548 12.773229 2.747838 13.333247 6.871780 36 Cd 5.765116 8.174842 6.917001 8.585627 2.761018 37 Se 7.457335 10.511596 4.755167 11.611145 7.919873 38 Se 4.799594 3.973115 7.742725 5.866284 4.632937 39 Cd 9.350872 12.858177 4.534066 13.935269 8.669139 40 Se 10.563624 14.631388 4.644978 15.520713 9.033144 41 Cd 6.556783 5.991950 8.500409 7.531821 4.397172 42 Se 7.844438 8.387985 8.988996 9.310855 4.599386 43 Cd 5.818490 11.702565 9.443600 9.552126 9.406289 44 Se 4.538378 9.025080 10.136604 6.780843 10.088137 45 Se 7.797053 13.193434 11.997677 10.496379 12.010499 46 Cd 6.389153 11.329608 11.431373 8.669390 11.444405 21 22 23 24 25 21 H 0.000000 22 Cd 6.705430 0.000000 23 S 5.636370 5.742947 0.000000 24 Cd 9.824841 4.270550 6.867301 0.000000 25 Se 12.667481 8.778846 7.597574 7.687554 0.000000 26 H 3.619903 4.312502 2.509142 6.764601 9.179190 27 Se 13.246801 7.859315 8.689595 4.939983 4.399945 28 Se 8.056831 5.026833 6.818072 8.154683 7.903414 29 H 3.897339 6.283116 2.959191 7.722374 10.403823 30 Se 10.579290 7.910611 6.957725 9.196311 4.688480 31 Cd 11.460821 6.896475 6.789500 3.677897 5.139532 32 Cd 10.733065 7.852553 5.287769 6.883035 2.694815 33 Cd 8.896323 7.132536 4.534204 8.200430 4.632895 34 Cd 5.570170 3.768772 4.521695 7.171397 8.181250 35 Cd 13.509927 7.367553 9.829265 4.082879 6.885544 36 Cd 8.532501 4.129041 8.187211 7.553934 9.385002 37 Se 11.261721 6.769933 7.527092 2.765894 7.868312 38 Se 4.320825 2.740467 5.372904 6.760471 10.199878 39 Cd 13.573239 8.266055 9.954472 4.019209 8.664634 40 Se 15.334256 9.368968 11.753072 5.515159 9.054312 41 Cd 6.036320 4.047773 7.814232 8.287738 11.520123 42 Se 8.438829 5.598499 9.751283 9.500532 12.017304 43 Cd 12.586251 9.439783 8.029997 9.514865 2.754508 44 Se 9.982983 8.852968 4.770037 8.940171 4.662677 45 Se 14.086503 11.836236 9.405834 11.851527 4.581101 46 Cd 12.255670 10.719054 7.322073 10.733779 4.409702 26 27 28 29 30 26 H 0.000000 27 Se 9.691041 0.000000 28 Se 6.071760 9.204761 0.000000 29 H 2.503315 10.764063 8.535933 0.000000 30 Se 7.818628 7.966379 4.536862 9.696765 0.000000 31 Cd 7.934432 2.692623 9.143273 8.551632 8.268868 32 Cd 7.246095 5.139431 7.770605 8.054269 5.169658 33 Cd 5.925155 7.665971 5.180269 7.407387 2.662482 34 Cd 3.383714 9.201291 2.712976 5.858861 5.564939 35 Cd 10.209977 2.749171 9.639551 11.390874 9.598378 36 Cd 6.859668 9.460554 2.745380 9.314686 6.915938 37 Se 8.117346 4.783200 10.365152 8.353732 10.474576 38 Se 3.129334 10.171768 4.836831 5.293896 8.263306 39 Cd 10.434935 4.567004 11.675840 10.910281 11.724431 40 Se 12.148625 4.656466 12.222851 12.976422 12.199101 41 Cd 5.682932 11.463157 4.654916 7.870989 8.988590 42 Se 7.905550 12.027221 4.661879 10.240904 9.164592 43 Cd 9.452625 6.886462 7.010933 10.960895 2.753213 44 Se 6.978355 7.888131 7.849850 7.606987 4.908391 45 Se 11.154115 8.965088 9.185767 12.346244 4.656706 46 Cd 9.340229 8.577763 8.749563 10.200093 4.657941 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.354853 0.000000 33 Cd 7.102578 3.614493 0.000000 34 Cd 8.347141 7.144240 4.779059 0.000000 35 Cd 4.049862 7.458274 9.442501 9.685299 0.000000 36 Cd 9.511020 9.362751 7.486655 4.018314 9.089515 37 Se 2.766482 6.796324 9.124769 9.175849 4.555551 38 Se 8.979440 8.940250 7.280536 2.800615 10.020347 39 Cd 4.005499 8.348680 10.853539 10.974840 3.354566 40 Se 5.484092 9.472931 11.863381 12.065317 2.681380 41 Cd 10.775030 10.760485 8.737408 4.029354 10.989060 42 Se 11.892160 11.806879 9.636902 5.443477 11.410283 43 Cd 7.578404 4.220041 3.809134 7.795323 9.060637 44 Se 6.919089 2.778599 2.725926 6.996146 10.098314 45 Se 9.489307 5.595357 5.271842 9.799567 11.390917 46 Cd 8.365138 4.054431 3.870791 8.647789 11.031594 36 37 38 39 40 36 Cd 0.000000 37 Se 10.159752 0.000000 38 Se 4.506516 8.947221 0.000000 39 Cd 11.137210 2.642300 10.774666 0.000000 40 Se 11.477919 5.010898 12.054092 2.544735 0.000000 41 Cd 3.340767 10.809910 2.640743 12.238087 13.096865 42 Se 2.690965 12.181387 4.997188 13.214985 13.616094 43 Cd 9.040324 10.179741 10.299039 11.143762 11.455366 44 Se 9.997857 9.038873 9.112066 10.908254 12.183435 45 Se 11.469773 12.158071 12.407749 13.209957 13.607462 46 Cd 11.084365 10.849012 11.093290 12.318593 13.178880 41 42 43 44 45 41 Cd 0.000000 42 Se 2.541900 0.000000 43 Cd 11.289697 11.514222 0.000000 44 Se 10.980195 12.157016 4.589878 0.000000 45 Se 13.513011 13.809828 2.687389 5.020890 0.000000 46 Cd 12.599751 13.352215 3.377516 2.656184 2.542036 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.036800 -0.176210 2.788692 2 6 0 4.622125 1.231791 3.635156 3 34 0 -0.531745 0.104017 -3.210183 4 6 0 3.590513 0.351089 4.315644 5 48 0 -0.314912 -2.422513 -2.293660 6 6 0 3.859234 0.091574 5.818736 7 48 0 -2.685268 1.083253 -1.895478 8 6 0 5.170193 -0.603246 6.159764 9 48 0 1.690168 1.470921 -2.354860 10 8 0 5.549655 -0.875598 7.301155 11 1 0 3.841569 1.031147 6.377498 12 34 0 0.305826 -2.864141 2.461618 13 8 0 4.888506 1.241125 2.404719 14 34 0 -2.443774 1.107265 2.869125 15 8 0 5.252151 2.113138 4.468420 16 34 0 1.730214 1.225006 1.065832 17 8 0 5.901577 -0.933724 5.027001 18 34 0 -2.278799 -4.067730 -1.416431 19 1 0 5.887457 2.694729 3.996010 20 34 0 2.054724 -3.680768 -2.039465 21 1 0 6.718423 -1.433152 5.247729 22 48 0 2.226647 -3.205933 0.595419 23 16 0 1.887135 1.266922 4.181466 24 48 0 -1.982830 -3.569581 1.216432 25 34 0 -2.930009 3.673871 -1.178091 26 1 0 3.527647 -0.585024 3.763369 27 34 0 -4.874862 -0.270985 -1.054878 28 34 0 4.230818 0.480543 -2.172656 29 1 0 3.053624 -0.532277 6.220828 30 34 0 1.632117 4.199066 -2.123091 31 48 0 -4.077263 -0.559681 1.500648 32 48 0 -2.087374 3.311249 1.355779 33 48 0 1.380577 3.875701 0.507684 34 48 0 4.189962 0.009608 0.498821 35 48 0 -4.768745 -2.940959 -1.701344 36 48 0 4.211991 -2.173500 -2.874663 37 34 0 -4.165944 -2.993004 2.813849 38 34 0 4.685046 -2.520207 1.593524 39 48 0 -5.969685 -4.078532 1.217009 40 34 0 -6.897333 -4.464781 -1.120930 41 48 0 6.137398 -3.392860 -0.431982 42 34 0 6.561472 -3.483995 -2.936601 43 48 0 -0.914031 5.243155 -2.207892 44 34 0 -0.219393 5.124230 2.327559 45 34 0 -1.200795 7.876610 -1.755405 46 48 0 -0.786657 7.080823 0.623074 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0097611 0.0093840 0.0066282 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5382.3934622295 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20265 LenP2D= 50722. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7542 S= 0.5021 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) = -1384.41207829 A.U. after 14 cycles Convg = 0.6493D-08 -V/T = 2.1931 = 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7541, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20265 LenP2D= 50722. 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 0.000901310 0.000099565 0.001028234 2 6 -0.003774120 -0.001911280 0.000091399 3 34 -0.000331735 0.000290278 -0.000696340 4 6 -0.000442102 0.000043522 -0.005254762 5 48 0.000074379 -0.000290085 0.000831463 6 6 -0.002457179 -0.002468088 0.002586992 7 48 0.000138168 -0.000676802 0.000749331 8 6 -0.000279213 0.000075049 0.005704415 9 48 0.001518048 0.000429014 0.000080901 10 8 0.000924359 0.000050809 -0.002904536 11 1 -0.001110796 0.000823607 -0.000294723 12 34 0.000550851 0.000988820 0.000213392 13 8 0.004979638 0.000271210 -0.000508108 14 34 -0.000133574 0.000756435 -0.000283112 15 8 0.003869515 0.005498722 0.000604618 16 34 0.001072596 0.001031928 0.003579712 17 8 -0.001467575 0.000312181 0.001038667 18 34 -0.000369518 -0.000616623 -0.000779621 19 1 -0.000363909 -0.001650935 0.001142642 20 34 0.000103144 0.000339633 0.000053321 21 1 0.000604137 -0.000739844 -0.001125026 22 48 -0.000158872 0.000232781 0.000471475 23 16 -0.000072695 -0.001628504 -0.002030097 24 48 0.000122689 0.000081840 0.000032672 25 34 0.000369969 0.000213370 -0.000437047 26 1 0.000953384 -0.000989841 0.000718236 27 34 -0.000286735 -0.000544562 -0.000589353 28 34 0.000007862 0.000358024 0.000495801 29 1 0.000061687 0.000772858 0.000238184 30 34 -0.000006475 -0.000538719 0.000912638 31 48 -0.000582487 -0.000247157 -0.000570518 32 48 0.001138005 0.000424943 0.000056679 33 48 -0.001039852 0.000387838 -0.001661503 34 48 -0.000464121 -0.000395926 -0.002871714 35 48 0.000601144 0.001202551 -0.000153835 36 48 0.000008121 -0.000574220 -0.000914026 37 34 0.000132398 0.000381946 0.000810184 38 34 -0.002606605 -0.000753174 -0.001257595 39 48 -0.000110241 -0.000289530 -0.000294072 40 34 -0.000064706 -0.000144179 0.000650645 41 48 -0.000341038 0.000286292 0.000508490 42 34 0.000118109 -0.000237988 0.000526126 43 48 -0.000979169 0.000021195 -0.000589111 44 34 -0.001235522 -0.000797188 -0.000358048 45 34 -0.000388110 -0.000447795 0.000586802 46 48 0.000816832 0.000568029 -0.000139872 ------------------------------------------------------------------- Cartesian Forces: Max 0.005704415 RMS 0.001375394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007679800 RMS 0.001143521 Search for a local minimum. Step number 33 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 30 32 31 33 ITU= 0 -1 1 0 1 1 0 -1 1 1 1 1 -1 1 0 -1 1 -1 1 1 ITU= 0 -1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00318 0.00400 0.00628 0.00683 Eigenvalues --- 0.00768 0.00795 0.00989 0.01109 0.01113 Eigenvalues --- 0.01189 0.01393 0.01415 0.01540 0.01590 Eigenvalues --- 0.01651 0.01953 0.02071 0.02116 0.02356 Eigenvalues --- 0.02805 0.03074 0.03183 0.03770 0.03937 Eigenvalues --- 0.04099 0.04339 0.04450 0.04634 0.04746 Eigenvalues --- 0.04895 0.04957 0.05129 0.05246 0.05395 Eigenvalues --- 0.05415 0.05558 0.05936 0.06163 0.06605 Eigenvalues --- 0.07034 0.07172 0.07329 0.07361 0.07541 Eigenvalues --- 0.07651 0.07758 0.08076 0.08141 0.08201 Eigenvalues --- 0.08341 0.08421 0.08549 0.08616 0.08775 Eigenvalues --- 0.08819 0.08873 0.08902 0.08954 0.09005 Eigenvalues --- 0.09061 0.09104 0.09162 0.09242 0.09348 Eigenvalues --- 0.09379 0.09418 0.09496 0.09617 0.09697 Eigenvalues --- 0.09717 0.09758 0.09879 0.09880 0.10039 Eigenvalues --- 0.10163 0.10197 0.10216 0.10289 0.10476 Eigenvalues --- 0.10614 0.10948 0.10984 0.11388 0.11417 Eigenvalues --- 0.11719 0.11932 0.12030 0.12304 0.12392 Eigenvalues --- 0.12581 0.12800 0.13101 0.13319 0.13562 Eigenvalues --- 0.13769 0.14190 0.14495 0.14717 0.14969 Eigenvalues --- 0.15157 0.15217 0.15788 0.16140 0.16195 Eigenvalues --- 0.16396 0.17626 0.17726 0.17811 0.18059 Eigenvalues --- 0.19662 0.21333 0.22875 0.24457 0.25249 Eigenvalues --- 0.25883 0.26290 0.27048 0.28897 0.29499 Eigenvalues --- 0.33574 0.37036 0.37265 0.37331 0.38937 Eigenvalues --- 0.40376 0.41743 0.55125 0.55756 0.57895 Eigenvalues --- 0.71046 2.33868 RFO step: Lambda=-3.48344787D-03 EMin= 2.22172485D-03 Quartic linear search produced a step of -0.00096. Iteration 1 RMS(Cart)= 0.05205722 RMS(Int)= 0.00128768 Iteration 2 RMS(Cart)= 0.00220356 RMS(Int)= 0.00060606 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00060605 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.15772 -0.00089 0.00001 -0.01976 -0.01988 5.13784 R2 5.15702 0.00029 0.00000 -0.00612 -0.00604 5.15097 R3 5.36296 -0.00016 -0.00003 0.00968 0.01169 5.37465 R4 5.25194 -0.00005 0.00000 0.02769 0.02770 5.27963 R5 2.86773 -0.00436 0.00000 -0.02333 -0.02332 2.84441 R6 2.37912 -0.00067 0.00001 -0.01259 -0.01258 2.36654 R7 2.58280 -0.00395 0.00000 -0.01225 -0.01225 2.57055 R8 5.09539 -0.00011 0.00001 -0.00363 -0.00372 5.09167 R9 5.11450 -0.00071 0.00001 -0.00995 -0.01002 5.10448 R10 5.18794 -0.00081 0.00001 -0.01255 -0.01287 5.17507 R11 2.92685 -0.00601 0.00000 -0.02260 -0.02260 2.90425 R12 3.66346 -0.00013 0.00000 -0.00662 -0.00661 3.65685 R13 2.05734 0.00132 0.00000 0.00592 0.00591 2.06326 R14 5.11733 0.00017 0.00000 -0.00082 -0.00079 5.11654 R15 5.09280 0.00026 0.00000 0.00278 0.00310 5.09590 R16 2.87691 -0.00151 0.00000 -0.00466 -0.00466 2.87225 R17 2.06605 0.00125 0.00000 0.00454 0.00454 2.07060 R18 2.06998 0.00072 0.00000 0.00173 0.00173 2.07171 R19 5.10081 0.00029 0.00000 0.00210 0.00238 5.10318 R20 5.11795 -0.00021 0.00001 -0.00930 -0.00940 5.10855 R21 2.33053 0.00299 0.00000 0.00837 0.00837 2.33890 R22 2.62345 0.00010 0.00000 0.00057 0.00057 2.62402 R23 5.16450 -0.00075 0.00001 -0.00345 -0.00421 5.16029 R24 5.17518 0.00040 -0.00001 0.02397 0.02313 5.19831 R25 5.10194 0.00076 -0.00001 0.01072 0.00950 5.11144 R26 5.10089 -0.00011 0.00000 -0.00014 -0.00026 5.10063 R27 5.11265 -0.00026 0.00000 0.00339 0.00352 5.11617 R28 5.09693 -0.00044 0.00000 0.00104 -0.00008 5.09685 R29 1.85639 0.00163 0.00000 0.00263 0.00263 1.85903 R30 5.16140 0.00082 0.00000 0.01688 0.01825 5.17965 R31 5.29429 -0.00056 0.00000 0.02023 0.02152 5.31581 R32 1.85673 0.00142 0.00000 0.00346 0.00346 1.86019 R33 5.09446 -0.00003 0.00000 -0.00274 -0.00275 5.09170 R34 5.19266 0.00063 -0.00001 0.00790 0.00809 5.20075 R35 5.06984 0.00015 0.00000 0.00482 0.00422 5.07406 R36 5.21757 0.00051 0.00000 0.00532 0.00522 5.22279 R37 5.17873 0.00203 -0.00002 0.02377 0.02347 5.20221 R38 5.22678 -0.00001 0.00000 0.00528 0.00505 5.23183 R39 5.09246 -0.00016 0.00000 0.00304 0.00261 5.09507 R40 5.20527 0.00044 0.00000 0.00456 0.00431 5.20958 R41 5.08832 0.00006 0.00000 0.00223 0.00226 5.09058 R42 5.19518 0.00050 -0.00001 0.00594 0.00611 5.20129 R43 5.12678 -0.00016 0.00001 -0.00314 -0.00279 5.12399 R44 5.18802 -0.00041 0.00000 -0.00820 -0.00853 5.17949 R45 5.03136 0.00077 -0.00001 0.00855 0.00875 5.04011 R46 5.20282 0.00013 0.00000 0.00087 0.00038 5.20320 R47 5.22789 0.00041 0.00000 0.00013 0.00003 5.22792 R48 5.25079 0.00083 -0.00001 0.01783 0.01763 5.26842 R49 5.15125 -0.00033 0.00000 -0.00140 -0.00143 5.14983 R50 5.29239 -0.00148 0.00002 -0.02350 -0.02335 5.26905 R51 6.33921 -0.00045 0.00001 -0.02617 -0.02611 6.31310 R52 5.06707 -0.00004 0.00000 -0.00252 -0.00251 5.06456 R53 6.31313 -0.00074 0.00001 -0.02668 -0.02664 6.28650 R54 5.08519 -0.00011 0.00000 -0.00346 -0.00348 5.08171 R55 4.99322 -0.00029 0.00000 -0.00330 -0.00326 4.98997 R56 4.99028 0.00041 0.00000 0.00397 0.00425 4.99453 R57 4.80885 0.00035 0.00000 0.00719 0.00720 4.81605 R58 4.80350 0.00055 0.00000 0.00952 0.00969 4.81318 R59 5.07843 0.00008 0.00000 0.00008 0.00007 5.07850 R60 6.38258 -0.00038 0.00001 -0.01597 -0.01596 6.36662 R61 5.01946 -0.00025 0.00000 -0.00327 -0.00298 5.01648 R62 4.80375 0.00067 0.00000 0.00901 0.00919 4.81295 A1 2.18638 0.00054 0.00001 0.00238 0.00140 2.18777 A2 1.91276 0.00081 0.00000 0.00172 0.00210 1.91486 A3 2.07663 -0.00297 0.00000 -0.00208 -0.00202 2.07460 A4 1.91224 -0.00055 0.00001 -0.00634 -0.00542 1.90682 A5 1.93007 0.00286 -0.00001 -0.00433 -0.00387 1.92619 A6 1.17756 -0.00194 -0.00001 0.01442 0.01426 1.19182 A7 2.19739 -0.00227 0.00000 -0.00179 -0.00185 2.19553 A8 1.99787 -0.00265 0.00001 -0.01789 -0.01794 1.97993 A9 2.08694 0.00499 -0.00001 0.02054 0.02047 2.10742 A10 1.81099 0.00024 0.00000 -0.00478 -0.00443 1.80656 A11 1.87083 0.00002 0.00000 -0.00687 -0.00724 1.86359 A12 1.88862 -0.00025 0.00000 -0.00799 -0.00845 1.88017 A13 1.99816 -0.00058 0.00001 -0.01188 -0.01185 1.98631 A14 1.86722 0.00394 0.00001 -0.00731 -0.00728 1.85994 A15 1.88682 -0.00226 0.00000 -0.00207 -0.00204 1.88479 A16 1.87420 -0.00290 -0.00001 0.00820 0.00810 1.88230 A17 1.93719 0.00147 0.00000 0.00856 0.00850 1.94569 A18 1.89690 0.00051 0.00000 0.00474 0.00467 1.90157 A19 2.24090 -0.00016 0.00000 0.00163 0.00134 2.24224 A20 2.14153 -0.00042 0.00000 0.00119 0.00109 2.14261 A21 1.90018 0.00057 0.00000 -0.00320 -0.00289 1.89730 A22 2.03004 -0.00512 0.00001 -0.03333 -0.03330 1.99674 A23 1.92750 0.00152 0.00000 0.00752 0.00765 1.93515 A24 1.90082 0.00084 -0.00001 0.00749 0.00736 1.90818 A25 1.86675 0.00189 0.00000 0.02008 0.02013 1.88688 A26 1.86623 0.00193 0.00000 0.00284 0.00274 1.86897 A27 1.86498 -0.00079 0.00000 -0.00275 -0.00284 1.86213 A28 2.15137 0.00030 0.00000 0.00669 0.00662 2.15799 A29 2.23084 -0.00013 0.00000 0.00487 0.00468 2.23552 A30 1.90087 -0.00017 0.00000 -0.01166 -0.01144 1.88944 A31 2.18104 0.00087 0.00000 0.00431 0.00420 2.18524 A32 1.96008 -0.00044 0.00000 0.00009 -0.00002 1.96006 A33 2.14182 -0.00042 0.00000 -0.00384 -0.00395 2.13787 A34 2.20525 0.00063 0.00000 0.00755 0.00816 2.21341 A35 2.10042 0.00021 0.00000 -0.00600 -0.00572 2.09470 A36 1.95527 -0.00087 0.00000 -0.00583 -0.00686 1.94840 A37 1.87216 -0.00122 0.00000 -0.02157 -0.02206 1.85010 A38 1.77851 -0.00025 -0.00001 -0.00453 -0.00444 1.77406 A39 1.82480 0.00074 0.00000 0.00287 0.00307 1.82787 A40 1.80066 -0.00067 -0.00001 -0.01135 -0.01144 1.78922 A41 1.82475 0.00012 0.00000 -0.01806 -0.01845 1.80629 A42 1.87491 0.00029 0.00000 -0.00675 -0.00662 1.86829 A43 1.96784 -0.00226 0.00001 -0.02002 -0.02002 1.94783 A44 2.12178 0.00045 0.00000 0.00017 -0.00453 2.11725 A45 2.04354 0.00027 0.00000 -0.01609 -0.02068 2.02286 A46 2.08524 -0.00110 0.00000 -0.02786 -0.03360 2.05164 A47 1.95593 -0.00055 0.00000 -0.00290 -0.00290 1.95303 A48 1.69561 0.00057 -0.00001 0.01460 0.01446 1.71007 A49 1.95459 0.00004 0.00000 -0.00176 -0.00170 1.95289 A50 1.69610 -0.00021 0.00000 -0.00167 -0.00182 1.69428 A51 1.63719 -0.00011 0.00000 0.00771 0.00757 1.64476 A52 1.98624 0.00020 0.00000 -0.00012 0.00018 1.98641 A53 1.72177 0.00019 0.00000 0.00096 0.00043 1.72220 A54 2.28589 -0.00013 0.00000 -0.00273 -0.00257 2.28332 A55 1.93350 0.00032 0.00000 0.00665 0.00559 1.93909 A56 2.04820 -0.00019 0.00000 -0.00465 -0.00378 2.04442 A57 1.97974 -0.00768 0.00000 0.01942 0.01942 1.99916 A58 2.20421 -0.00064 0.00000 -0.00421 -0.00427 2.19994 A59 1.92658 0.00047 0.00000 0.00687 0.00670 1.93329 A60 2.11286 0.00006 0.00000 -0.00424 -0.00406 2.10880 A61 1.66333 0.00004 0.00000 0.00886 0.00877 1.67210 A62 1.96175 0.00010 0.00000 -0.00109 -0.00091 1.96084 A63 1.77148 0.00020 0.00000 0.00955 0.00909 1.78058 A64 1.67972 0.00036 -0.00001 0.01315 0.01299 1.69271 A65 1.96214 0.00018 0.00000 -0.00188 -0.00188 1.96027 A66 1.67862 0.00006 0.00000 0.00253 0.00249 1.68111 A67 1.68560 -0.00010 0.00000 -0.00342 -0.00401 1.68160 A68 1.90382 -0.00040 0.00000 -0.00272 -0.00284 1.90098 A69 1.65477 0.00012 0.00000 0.00198 0.00282 1.65760 A70 1.53543 0.00011 -0.00001 -0.01071 -0.01131 1.52411 A71 1.97662 0.00019 0.00000 0.00397 0.00388 1.98050 A72 1.55992 -0.00014 0.00000 -0.00980 -0.00894 1.55098 A73 2.20538 -0.00039 0.00000 0.00102 0.00101 2.20639 A74 1.89778 0.00075 0.00000 0.00799 0.00797 1.90575 A75 2.13569 -0.00037 0.00000 -0.00971 -0.00968 2.12600 A76 2.20957 -0.00006 0.00000 0.00152 0.00159 2.21117 A77 2.01061 0.00041 0.00000 0.01251 0.01159 2.02220 A78 2.03898 -0.00029 0.00000 -0.01263 -0.01180 2.02717 A79 1.88356 -0.00063 0.00000 -0.03850 -0.03845 1.84511 A80 1.96407 0.00037 0.00000 0.01432 0.01505 1.97912 A81 2.29094 0.00005 0.00000 0.00735 0.00632 2.29726 A82 1.70844 -0.00013 -0.00001 -0.04155 -0.04159 1.66685 A83 2.05779 -0.00062 0.00001 0.00128 0.00123 2.05901 A84 2.14009 0.00018 -0.00001 -0.00257 -0.00359 2.13650 A85 1.99198 -0.00035 0.00001 -0.00747 -0.00743 1.98455 A86 1.66608 0.00028 0.00000 0.00520 0.00521 1.67130 A87 2.05314 0.00034 0.00000 0.00754 0.00750 2.06064 A88 1.68198 0.00014 0.00000 0.00384 0.00380 1.68577 A89 2.06052 0.00024 0.00000 0.00615 0.00610 2.06662 A90 2.04402 0.00006 0.00001 -0.00133 -0.00155 2.04247 A91 1.60068 0.00012 0.00000 0.00368 0.00395 1.60463 A92 2.00786 -0.00005 0.00000 -0.00183 -0.00174 2.00612 A93 1.73345 -0.00028 0.00000 0.00151 0.00112 1.73457 A94 2.06087 0.00004 0.00000 0.00931 0.00926 2.07013 A95 1.45444 -0.00004 0.00000 -0.00013 -0.00023 1.45421 A96 1.67512 0.00015 0.00000 0.00392 0.00386 1.67899 A97 1.66731 0.00038 -0.00001 0.00835 0.00838 1.67570 A98 1.49581 0.00041 0.00000 0.00767 0.00746 1.50327 A99 1.70250 -0.00030 0.00000 -0.00411 -0.00468 1.69783 A100 1.66686 -0.00026 0.00000 0.00360 0.00420 1.67106 A101 1.71333 -0.00011 0.00000 -0.00157 -0.00160 1.71173 A102 2.61880 -0.00007 0.00000 0.00129 0.00124 2.62004 A103 1.69435 0.00023 0.00000 0.00041 0.00044 1.69479 A104 2.60484 0.00030 0.00000 0.00341 0.00339 2.60823 A105 2.03675 -0.00050 0.00001 -0.00715 -0.00740 2.02934 A106 2.00120 0.00036 -0.00001 0.00678 0.00688 2.00807 A107 1.59501 0.00005 0.00000 -0.00359 -0.00334 1.59167 A108 2.05456 0.00027 0.00000 0.00516 0.00513 2.05969 A109 1.71696 0.00022 0.00000 0.01115 0.01074 1.72770 A110 1.43261 -0.00030 0.00000 -0.00304 -0.00329 1.42932 A111 1.68366 0.00021 0.00000 0.00105 0.00050 1.68416 A112 1.60513 0.00008 0.00000 0.00083 0.00126 1.60638 A113 1.71644 0.00011 0.00000 0.00217 0.00226 1.71870 A114 2.61756 0.00015 0.00000 0.00346 0.00340 2.62096 D1 2.32888 0.00105 0.00001 0.04002 0.04118 2.37007 D2 0.41709 0.00075 0.00001 0.04589 0.04675 0.46384 D3 0.00062 0.00030 -0.00001 0.04569 0.04595 0.04657 D4 -1.91118 0.00000 -0.00001 0.05157 0.05152 -1.85966 D5 -1.29908 0.00281 0.00000 0.02855 0.02881 -1.27027 D6 3.07231 0.00251 0.00000 0.03443 0.03437 3.10669 D7 -0.42828 -0.00068 -0.00001 -0.04772 -0.04838 -0.47666 D8 -2.38720 -0.00079 -0.00001 -0.02958 -0.03071 -2.41791 D9 1.90019 0.00058 0.00001 -0.05036 -0.05032 1.84987 D10 -0.05874 0.00047 0.00001 -0.03223 -0.03264 -0.09138 D11 -3.11786 -0.00098 0.00000 -0.03742 -0.03719 3.12814 D12 1.20640 -0.00109 0.00000 -0.01928 -0.01951 1.18689 D13 2.86327 0.00102 0.00001 0.08549 0.08584 2.94910 D14 -0.55155 -0.00073 0.00000 -0.09836 -0.09839 -0.64994 D15 0.40264 -0.00002 -0.00001 0.08665 0.08713 0.48977 D16 -3.01217 -0.00177 -0.00002 -0.09720 -0.09710 -3.10927 D17 -1.42760 -0.00289 0.00000 0.08563 0.08600 -1.34160 D18 1.44077 -0.00464 -0.00001 -0.09822 -0.09823 1.34254 D19 0.32773 -0.00391 0.00001 -0.00266 -0.00218 0.32555 D20 3.04945 -0.00273 0.00000 -0.01086 -0.01150 3.03795 D21 -1.42938 -0.00487 0.00001 -0.01236 -0.01219 -1.44157 D22 2.71126 -0.00188 -0.00001 -0.07992 -0.07991 2.63135 D23 -1.49777 -0.00315 -0.00002 -0.08180 -0.08175 -1.57953 D24 0.54235 -0.00165 -0.00001 -0.08112 -0.08111 0.46124 D25 -0.47854 0.00006 0.00000 -0.05830 -0.05835 -0.53689 D26 1.59561 -0.00121 -0.00001 -0.06018 -0.06019 1.53542 D27 -2.64745 0.00029 0.00000 -0.05950 -0.05955 -2.70700 D28 -3.10098 -0.00086 0.00000 -0.02219 -0.02228 -3.12327 D29 -0.00429 0.00075 0.00001 -0.00264 -0.00253 -0.00682 D30 0.51545 0.00008 0.00001 0.00236 0.00242 0.51787 D31 -2.58555 0.00044 -0.00001 0.01596 0.01642 -2.56914 D32 2.51150 -0.00009 0.00001 -0.01159 -0.01190 2.49960 D33 -0.58950 0.00027 -0.00001 0.00202 0.00209 -0.58741 D34 2.57624 -0.00017 0.00001 -0.01260 -0.01292 2.56332 D35 -0.54811 -0.00004 -0.00001 -0.00379 -0.00381 -0.55192 D36 0.59294 -0.00020 0.00001 0.00068 0.00066 0.59360 D37 -2.53141 -0.00007 -0.00001 0.00948 0.00977 -2.52164 D38 0.65076 0.00019 0.00000 0.01308 0.01293 0.66369 D39 -2.73449 -0.00014 0.00000 -0.01090 -0.01094 -2.74543 D40 2.59404 0.00035 -0.00001 0.00066 0.00069 2.59472 D41 -0.79121 0.00002 0.00000 -0.02332 -0.02318 -0.81440 D42 -1.05299 0.00165 -0.00001 -0.02894 -0.02895 -1.08194 D43 1.07817 0.00160 0.00000 -0.02081 -0.02082 1.05735 D44 3.12104 0.00201 -0.00001 -0.01538 -0.01538 3.10565 D45 -3.12321 -0.00094 -0.00001 -0.01825 -0.01822 -3.14143 D46 -0.99205 -0.00099 -0.00001 -0.01011 -0.01009 -1.00214 D47 1.05082 -0.00058 -0.00002 -0.00468 -0.00466 1.04617 D48 1.08889 -0.00063 -0.00001 -0.03384 -0.03388 1.05501 D49 -3.06314 -0.00068 0.00000 -0.02570 -0.02575 -3.08888 D50 -1.02027 -0.00027 -0.00001 -0.02027 -0.02031 -1.04058 D51 2.08431 -0.00354 -0.00002 0.03823 0.03822 2.12253 D52 -2.04603 -0.00363 -0.00002 0.02454 0.02449 -2.02154 D53 0.05085 -0.00325 -0.00003 0.04211 0.04210 0.09295 D54 -1.68722 0.00012 -0.00001 -0.00003 0.00012 -1.68710 D55 0.07117 0.00014 -0.00001 0.00413 0.00406 0.07524 D56 1.41828 -0.00022 0.00001 -0.01206 -0.01224 1.40604 D57 -3.10651 -0.00019 0.00000 -0.00790 -0.00830 -3.11481 D58 1.73506 0.00006 0.00001 -0.00112 -0.00134 1.73371 D59 -0.03106 -0.00012 0.00001 -0.00573 -0.00536 -0.03641 D60 -1.37292 0.00037 0.00000 0.01006 0.01015 -1.36277 D61 -3.13903 0.00018 0.00000 0.00546 0.00614 -3.13289 D62 3.12932 0.00016 -0.00002 0.06747 0.06735 -3.08652 D63 -0.03525 0.00095 -0.00002 0.09433 0.09423 0.05898 D64 0.96651 0.00022 -0.00002 0.06482 0.06487 1.03138 D65 -2.19806 0.00101 -0.00003 0.09168 0.09175 -2.10631 D66 -1.02636 -0.00066 -0.00002 0.05719 0.05717 -0.96920 D67 2.09225 0.00013 -0.00003 0.08405 0.08405 2.17630 D68 -1.70158 0.00000 0.00000 0.00023 0.00055 -1.70104 D69 0.12684 0.00025 -0.00001 0.01452 0.01435 0.14119 D70 1.42561 -0.00012 0.00000 -0.00701 -0.00690 1.41872 D71 -3.02915 0.00014 0.00000 0.00727 0.00690 -3.02225 D72 1.72406 0.00003 0.00000 0.00515 0.00498 1.72904 D73 -0.00969 -0.00023 0.00001 -0.00302 -0.00308 -0.01277 D74 -1.40229 0.00015 -0.00001 0.01281 0.01284 -1.38945 D75 -3.13604 -0.00011 0.00000 0.00464 0.00478 -3.13126 D76 -3.07712 -0.00064 -0.00001 -0.01016 -0.01012 -3.08724 D77 0.04208 0.00015 -0.00002 0.01613 0.01605 0.05814 D78 -1.74703 -0.00021 0.00001 -0.01715 -0.01766 -1.76468 D79 -0.04663 -0.00018 0.00001 -0.01672 -0.01654 -0.06318 D80 1.62110 -0.00001 0.00001 0.00534 0.00461 1.62571 D81 -2.96170 0.00002 0.00001 0.00577 0.00572 -2.95597 D82 1.79146 0.00005 0.00000 0.01775 0.01838 1.80985 D83 0.24772 0.00016 0.00000 0.03323 0.03326 0.28098 D84 -1.56130 -0.00007 0.00000 -0.00122 -0.00011 -1.56141 D85 -3.10504 0.00005 0.00000 0.01425 0.01476 -3.09028 D86 -1.69501 -0.00043 0.00002 0.00237 0.00226 -1.69275 D87 1.24852 -0.00045 0.00001 -0.00250 -0.00268 1.24585 D88 0.18447 -0.00086 0.00001 -0.00950 -0.00954 0.17493 D89 3.12801 -0.00089 0.00000 -0.01437 -0.01448 3.11353 D90 1.77919 -0.00061 -0.00001 -0.02227 -0.02264 1.75655 D91 -1.06372 -0.00028 0.00000 -0.01599 -0.01629 -1.08002 D92 -0.16859 0.00056 0.00000 0.00182 0.00185 -0.16674 D93 -3.01150 0.00089 0.00000 0.00809 0.00820 -3.00330 D94 -1.76151 0.00029 0.00000 0.02659 0.02683 -1.73469 D95 1.06769 0.00023 0.00000 0.02261 0.02279 1.09048 D96 0.16031 0.00025 0.00000 -0.00067 -0.00055 0.15977 D97 2.98952 0.00018 0.00000 -0.00465 -0.00458 2.98494 D98 1.78026 -0.00061 -0.00001 -0.01332 -0.01318 1.76707 D99 -1.11852 -0.00084 0.00000 -0.01875 -0.01872 -1.13725 D100 -0.12491 -0.00003 0.00000 0.00956 0.00952 -0.11539 D101 -3.02369 -0.00025 0.00000 0.00414 0.00398 -3.01971 D102 -2.32920 -0.00022 0.00000 -0.07255 -0.07326 -2.40246 D103 0.32716 -0.00053 0.00001 -0.09573 -0.09631 0.23086 D104 1.09198 0.00136 0.00001 0.11366 0.11180 1.20378 D105 -2.53484 0.00105 0.00002 0.09048 0.08876 -2.44609 D106 2.36716 0.00000 0.00001 0.06966 0.06911 2.43627 D107 0.03609 0.00030 0.00002 0.10802 0.10737 0.14346 D108 -1.04168 -0.00146 0.00000 -0.10564 -0.10327 -1.14495 D109 2.91043 -0.00116 0.00001 -0.06728 -0.06501 2.84542 D110 -0.51011 0.00006 0.00000 0.00178 0.00198 -0.50813 D111 2.30366 -0.00026 0.00000 -0.00341 -0.00332 2.30033 D112 -2.48824 -0.00005 0.00000 0.00112 0.00128 -2.48696 D113 0.32552 -0.00037 0.00000 -0.00408 -0.00402 0.32151 D114 -0.71502 -0.00010 0.00001 -0.00931 -0.00920 -0.72422 D115 -2.45152 -0.00033 0.00001 -0.01474 -0.01454 -2.46606 D116 3.04227 -0.00052 0.00001 -0.02086 -0.02072 3.02155 D117 1.04306 0.00044 0.00000 0.00563 0.00553 1.04859 D118 -0.69345 0.00022 0.00000 0.00021 0.00019 -0.69326 D119 -1.48284 0.00002 0.00000 -0.00592 -0.00599 -1.48883 D120 0.49489 0.00042 -0.00001 0.00956 0.00937 0.50426 D121 -2.43807 0.00039 0.00000 0.01365 0.01370 -2.42437 D122 2.49831 0.00063 -0.00001 0.01110 0.01113 2.50944 D123 -0.43465 0.00060 0.00000 0.01520 0.01546 -0.41919 D124 0.73316 0.00004 0.00000 0.00217 0.00180 0.73496 D125 2.50257 -0.00021 0.00000 0.00565 0.00495 2.50752 D126 -3.01274 0.00013 0.00000 0.01511 0.01452 -2.99822 D127 -0.97856 0.00002 0.00000 -0.00684 -0.00688 -0.98544 D128 0.79085 -0.00022 0.00000 -0.00337 -0.00373 0.78712 D129 1.55872 0.00012 0.00000 0.00610 0.00584 1.56457 D130 -1.63159 -0.00060 0.00001 -0.00496 -0.00436 -1.63594 D131 2.99362 -0.00041 0.00001 -0.00984 -0.00981 2.98381 D132 1.34195 -0.00062 0.00000 -0.00907 -0.00858 1.33337 D133 -0.31603 -0.00044 0.00000 -0.01395 -0.01403 -0.33006 D134 1.57333 -0.00060 0.00001 -0.01316 -0.01336 1.55998 D135 -3.05364 -0.00024 0.00000 -0.00516 -0.00532 -3.05895 D136 -1.28773 -0.00014 0.00001 -0.00713 -0.00721 -1.29494 D137 0.36849 0.00022 0.00000 0.00087 0.00083 0.36931 D138 -0.55773 -0.00016 0.00000 -0.01398 -0.01388 -0.57161 D139 2.33760 0.00015 0.00000 -0.00539 -0.00548 2.33212 D140 -2.55034 -0.00032 0.00001 -0.01703 -0.01714 -2.56749 D141 0.34498 0.00000 0.00000 -0.00844 -0.00874 0.33624 D142 -0.73843 0.00011 0.00000 -0.00253 -0.00229 -0.74073 D143 3.04041 -0.00020 0.00001 -0.01155 -0.01104 3.02937 D144 -2.48539 -0.00011 0.00001 -0.01241 -0.01181 -2.49720 D145 1.01928 0.00027 0.00000 0.01144 0.01145 1.03074 D146 -1.48506 -0.00003 0.00000 0.00243 0.00271 -1.48235 D147 -0.72767 0.00005 0.00000 0.00156 0.00193 -0.72573 D148 0.49707 -0.00015 0.00000 0.00045 0.00019 0.49726 D149 -2.29274 -0.00026 0.00000 0.00173 0.00152 -2.29122 D150 2.47697 0.00010 0.00000 0.00113 0.00091 2.47788 D151 -0.31284 0.00000 0.00000 0.00241 0.00224 -0.31060 D152 0.68872 0.00020 0.00000 0.00936 0.00928 0.69800 D153 2.41506 0.00051 -0.00001 0.01557 0.01546 2.43052 D154 -3.07134 0.00066 -0.00001 0.02145 0.02135 -3.04999 D155 -1.04576 -0.00026 0.00000 -0.00583 -0.00571 -1.05147 D156 0.68058 0.00005 0.00000 0.00039 0.00047 0.68105 D157 1.47738 0.00021 0.00000 0.00627 0.00635 1.48373 D158 -0.13064 0.00043 0.00000 0.03721 0.03679 -0.09386 D159 2.14715 -0.00043 0.00000 -0.00277 -0.00228 2.14487 D160 -2.04830 0.00083 0.00001 0.04012 0.03977 -2.00852 D161 0.22949 -0.00003 0.00000 0.00014 0.00071 0.23020 D162 -0.67382 0.00018 -0.00001 0.00822 0.00828 -0.66555 D163 -2.36293 0.00017 0.00000 0.00350 0.00350 -2.35943 D164 3.09075 0.00011 0.00000 -0.00106 -0.00088 3.08987 D165 1.04831 0.00006 -0.00001 0.00492 0.00463 1.05294 D166 -0.64080 0.00006 0.00000 0.00019 -0.00014 -0.64094 D167 -1.47030 -0.00001 0.00000 -0.00437 -0.00453 -1.47483 D168 0.14194 -0.00039 0.00000 -0.04032 -0.03982 0.10211 D169 -2.38937 -0.00005 -0.00001 -0.00921 -0.00970 -2.39908 D170 2.11927 -0.00020 0.00000 -0.03562 -0.03509 2.08418 D171 -0.41204 0.00014 -0.00001 -0.00452 -0.00497 -0.41701 D172 0.55471 -0.00023 0.00000 -0.01919 -0.01921 0.53549 D173 3.03921 0.00011 -0.00001 -0.00948 -0.00974 3.02947 D174 2.22710 -0.00015 0.00000 -0.01889 -0.01897 2.20813 D175 -0.97291 -0.00028 0.00001 -0.00319 -0.00286 -0.97577 D176 1.51159 0.00005 0.00000 0.00651 0.00661 1.51820 D177 0.69949 -0.00021 0.00001 -0.00289 -0.00262 0.69687 D178 -1.55092 0.00027 0.00000 0.00601 0.00613 -1.54479 D179 3.06731 0.00016 0.00000 0.00296 0.00314 3.07046 D180 1.29329 0.00019 -0.00001 0.00435 0.00440 1.29769 D181 -0.37166 0.00008 0.00000 0.00130 0.00142 -0.37024 D182 1.72373 0.00002 0.00000 0.01507 0.01463 1.73837 D183 -2.96954 0.00005 0.00000 0.01543 0.01547 -2.95407 D184 -1.19983 -0.00020 0.00001 0.00855 0.00816 -1.19168 D185 0.39008 -0.00017 0.00000 0.00891 0.00900 0.39907 D186 -1.09024 0.00090 -0.00001 0.06097 0.06064 -1.02961 D187 -2.77026 0.00071 0.00000 0.06008 0.06037 -2.70989 D188 1.41984 0.00029 0.00001 0.01499 0.01484 1.43468 D189 -0.26018 0.00010 0.00001 0.01410 0.01457 -0.24560 D190 0.86699 -0.00048 -0.00001 -0.06686 -0.06673 0.80026 D191 2.56318 -0.00073 -0.00001 -0.07056 -0.07102 2.49216 D192 -1.25443 0.00021 0.00000 -0.00075 -0.00070 -1.25513 D193 0.44176 -0.00004 0.00000 -0.00445 -0.00499 0.43678 D194 1.00735 -0.00014 0.00000 -0.00157 -0.00153 1.00582 D195 -1.00122 0.00015 0.00000 0.00456 0.00454 -0.99668 D196 -1.05990 -0.00010 0.00000 -0.00523 -0.00529 -1.06518 D197 0.99675 -0.00005 0.00000 -0.00566 -0.00593 0.99083 D198 -0.73682 -0.00003 0.00000 -0.00083 -0.00079 -0.73761 D199 -0.74585 -0.00004 0.00000 -0.00361 -0.00357 -0.74941 D200 0.72663 -0.00002 0.00000 0.00017 0.00013 0.72676 D201 0.71760 -0.00004 0.00000 -0.00261 -0.00264 0.71496 D202 0.76722 0.00029 0.00000 0.01041 0.01023 0.77745 D203 0.85921 0.00003 0.00000 0.00483 0.00461 0.86382 D204 -0.74038 -0.00007 0.00000 0.00255 0.00259 -0.73780 D205 -0.64839 -0.00033 0.00000 -0.00303 -0.00303 -0.65142 D206 1.03287 -0.00025 0.00000 0.00130 0.00133 1.03420 D207 -1.01346 0.00022 -0.00001 0.00805 0.00836 -1.00510 D208 -0.79302 0.00012 0.00000 -0.00966 -0.00950 -0.80252 D209 -0.84497 -0.00009 0.00001 -0.03027 -0.03005 -0.87502 D210 0.64254 -0.00016 0.00000 -0.01261 -0.01266 0.62988 D211 0.59059 -0.00038 0.00001 -0.03322 -0.03322 0.55737 Item Value Threshold Converged? Maximum Force 0.007680 0.000450 NO RMS Force 0.001144 0.000300 NO Maximum Displacement 0.252256 0.001800 NO RMS Displacement 0.052943 0.001200 NO Predicted change in Energy=-2.155677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.224389 1.818512 -4.016236 2 6 0 -5.179662 -1.914762 -7.171943 3 34 0 -4.800196 -0.823154 1.354298 4 6 0 -4.362222 -0.650885 -7.166618 5 48 0 -2.235622 -0.361964 0.668701 6 6 0 -4.023671 -0.125118 -8.570503 7 48 0 -5.943217 1.619486 1.201489 8 6 0 -3.181899 -1.072367 -9.409745 9 48 0 -5.881102 -2.374899 -0.626429 10 8 0 -2.749848 -0.828691 -10.543691 11 1 0 -4.936087 0.107150 -9.130983 12 34 0 -1.533485 1.580465 -3.708985 13 8 0 -5.161918 -2.802276 -6.288596 14 34 0 -5.747905 3.860237 -3.046642 15 8 0 -6.008269 -2.018778 -8.245697 16 34 0 -5.482081 -0.659534 -3.410716 17 8 0 -2.941069 -2.277156 -8.762745 18 34 0 -0.774899 1.889363 1.027417 19 1 0 -6.540773 -2.845323 -8.213526 20 34 0 -0.731391 -2.167343 -0.654078 21 1 0 -2.355085 -2.866492 -9.290279 22 48 0 -1.084116 -1.003609 -3.048018 23 16 0 -5.429254 0.692589 -6.271511 24 48 0 -1.122395 2.955069 -1.422763 25 34 0 -8.506383 2.027912 0.455834 26 1 0 -3.459768 -0.835432 -6.580436 27 34 0 -4.806540 4.025284 1.679062 28 34 0 -4.643136 -4.398039 -1.979616 29 1 0 -3.461752 0.811991 -8.481309 30 34 0 -8.604543 -2.414857 -1.011557 31 48 0 -4.329366 4.678034 -0.890546 32 48 0 -7.951840 2.614236 -2.116748 33 48 0 -8.202290 -0.845117 -3.129954 34 48 0 -4.096852 -2.970475 -4.219228 35 48 0 -2.167961 3.803799 2.430442 36 48 0 -2.034074 -4.552982 -1.154309 37 34 0 -1.860458 5.606267 -1.725043 38 34 0 -1.505455 -2.665266 -5.202030 39 48 0 -1.044958 6.402616 0.656854 40 34 0 -0.862273 6.024191 3.170518 41 48 0 -0.547521 -4.874704 -4.112923 42 34 0 -0.480038 -6.505041 -2.157217 43 48 0 -9.916610 -0.328744 0.216413 44 34 0 -9.535828 1.353118 -4.033280 45 34 0 -12.546159 -0.038475 -0.256312 46 48 0 -11.604638 0.869165 -2.441818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.980800 0.000000 3 Se 6.012703 8.604208 0.000000 4 C 4.005224 1.505198 8.533903 0.000000 5 Cd 5.536994 8.517878 2.694398 8.123922 0.000000 6 C 4.955737 2.548550 9.979575 1.536861 9.413612 7 Cd 5.497148 9.120762 2.701173 8.813588 4.237483 8 C 6.207567 3.115837 10.887866 2.569519 10.147668 9 Cd 5.640939 6.599053 2.738531 6.932047 4.361054 10 O 7.196501 4.295606 12.073364 3.746464 11.233877 11 H 5.440212 2.825826 10.527349 2.182354 10.175774 12 Se 2.718830 6.123994 6.487344 4.993586 4.840471 13 O 5.233953 1.252317 7.903265 2.457421 7.932358 14 Se 2.725776 7.119805 6.496197 6.264546 6.630752 15 O 5.982922 1.360277 9.749301 2.396876 9.820610 16 Se 2.844144 3.976668 4.816337 3.919305 5.222038 17 O 6.399278 2.770068 10.388698 2.685527 9.649756 18 Se 6.110847 10.054990 4.864938 9.298600 2.707557 19 H 6.688365 1.950246 9.932877 3.264607 10.178180 20 Se 6.276319 7.895155 4.732398 7.608925 2.696636 21 H 7.297882 3.656688 11.111292 3.667076 10.269771 22 Cd 4.331642 5.883065 5.763871 5.275723 3.943561 23 S 2.793862 2.769721 7.800395 1.935121 7.712192 24 Cd 4.200028 8.557438 5.959300 7.516066 4.076297 25 Se 6.195057 9.208406 4.761474 9.080297 6.714109 26 H 3.768711 2.114917 8.047168 1.091829 7.367000 27 Se 6.135566 10.666005 4.859307 10.015489 5.184438 28 Se 6.555049 5.780552 4.890752 6.405080 5.394405 29 H 4.640213 3.478626 10.060035 2.163162 9.306140 30 Se 6.792294 7.066135 4.754350 7.680733 6.899332 31 Cd 4.237668 9.145705 5.960207 8.233319 5.675966 32 Cd 4.258536 7.331562 5.813491 7.003397 7.020800 33 Cd 4.868687 5.159274 5.628787 5.574810 7.089735 34 Cd 4.794984 3.317459 6.014140 3.760056 5.844686 35 Cd 7.051945 11.574891 5.430971 10.805672 4.523482 36 Cd 7.320112 7.284700 5.277893 7.536212 4.574781 37 Se 5.018449 9.861629 7.711152 8.661496 6.441315 38 Se 5.376149 4.235991 7.565325 4.009795 6.348529 39 Cd 7.277401 12.147618 8.173126 11.043678 6.868578 40 Se 8.980034 13.734385 8.105062 12.793071 6.994866 41 Cd 7.637267 6.290913 8.024389 6.458919 6.788109 42 Se 9.314379 8.264661 7.954769 8.627664 6.986078 43 Cd 7.411303 8.918629 5.264685 9.244682 7.694364 44 Se 5.331817 6.285414 7.495890 6.371815 8.851166 45 Se 9.318652 10.276754 7.950454 10.728662 10.357000 46 Cd 7.605796 8.450127 7.973385 8.779913 9.948340 6 7 8 9 10 6 C 0.000000 7 Cd 10.110397 0.000000 8 C 1.519930 11.290227 0.000000 9 Cd 8.462852 4.393206 9.280567 0.000000 10 O 2.451757 12.415331 1.237692 10.514162 0.000000 11 H 1.095714 10.491018 2.132168 8.909605 2.766077 12 Se 5.722272 6.600001 6.500265 6.636930 7.348250 13 O 3.697280 8.732914 4.081009 5.723635 5.274368 14 Se 7.026313 4.806841 8.450091 6.689700 9.337031 15 O 2.762259 10.123760 3.199854 7.628645 4.161057 16 Se 5.388502 5.165173 6.438137 3.294533 7.640226 17 O 2.416661 11.112276 1.388569 8.651762 2.303559 18 Se 10.331153 5.178286 11.113048 6.855105 12.049016 19 H 3.723271 10.437150 3.982003 7.630236 4.885447 20 Se 8.813601 6.704202 9.157819 5.153966 10.181876 21 H 3.288980 11.961433 1.979085 9.366789 2.424771 22 Cd 6.317481 6.967769 6.699028 5.545774 7.680519 23 S 2.815967 7.547783 4.244311 6.440544 5.267355 24 Cd 8.306331 5.648965 9.178979 7.189437 10.007835 25 Se 10.305581 2.700487 11.631488 5.239097 12.739209 26 H 2.186984 8.529508 2.852777 6.609313 4.026341 27 Se 11.085680 2.703326 12.312073 6.887113 13.311152 28 Se 7.879173 6.929664 8.270557 2.730708 9.469328 29 H 1.096304 10.028275 2.119225 8.815252 2.729847 30 Se 9.130441 5.315652 10.086471 2.750827 11.298450 31 Cd 9.063414 4.041762 10.342173 7.226445 11.225067 32 Cd 8.036512 4.004347 9.462092 5.603613 10.484649 33 Cd 6.897741 5.471661 8.043118 3.741093 9.202875 34 Cd 5.199519 7.339004 5.601912 4.055424 6.811791 35 Cd 11.827969 4.531457 12.845041 7.829955 13.788644 36 Cd 8.863657 7.676623 9.032409 4.452227 10.126361 37 Se 9.186327 6.413106 10.266694 9.003974 10.953003 38 Se 4.913286 8.891450 4.801319 6.337722 5.784018 39 Cd 11.688805 6.867889 12.719209 10.103459 13.440635 40 Se 13.625712 7.006746 14.628903 10.495246 15.446827 41 Cd 7.383238 9.976523 7.032356 6.844834 7.910451 42 Se 9.715503 10.350612 9.455854 6.969425 10.378147 43 Cd 10.581969 4.533633 11.771670 4.602440 12.938017 44 Se 7.290778 6.354574 8.669588 6.233920 9.653770 45 Se 11.906555 6.962245 13.135586 7.072400 14.227520 46 Cd 9.799001 6.774095 11.102436 6.824841 12.121484 11 12 13 14 15 11 H 0.000000 12 Se 6.568594 0.000000 13 O 4.073687 6.247267 0.000000 14 Se 7.194715 4.837086 7.432545 0.000000 15 O 2.540251 7.318470 2.271657 7.852438 0.000000 16 Se 5.797186 4.549502 3.602227 4.542195 5.049897 17 O 3.130592 6.511761 3.365908 8.844194 3.121187 18 Se 11.121370 4.806702 9.735577 6.724068 11.342503 19 H 3.483366 8.059245 2.368217 8.502344 0.983754 20 Se 9.731942 4.901212 7.195866 8.198871 9.246631 21 H 3.940747 7.183404 4.110053 9.784841 3.893009 22 Cd 7.285185 2.704857 5.510446 6.738540 7.231439 23 S 2.960158 4.746776 3.505117 4.531591 3.403554 24 Cd 9.059335 2.699137 8.552256 4.985143 9.755170 25 Se 10.408814 8.134325 8.944467 4.820161 9.916296 26 H 3.094070 4.218098 2.617435 6.306550 3.266231 27 Se 11.498941 6.761737 10.498831 4.821378 11.682281 28 Se 8.457222 6.957238 4.624165 8.399891 6.840193 29 H 1.758562 5.204214 4.556477 6.637312 3.814907 30 Se 9.259761 8.557955 6.312598 7.188793 7.696123 31 Cd 9.442770 5.035423 9.262134 2.707359 10.087827 32 Cd 8.036153 6.693220 7.384212 2.697137 7.925044 33 Cd 6.898352 7.119810 4.801182 5.307664 5.688765 34 Cd 5.856742 5.248072 2.333439 7.124574 4.557597 35 Cd 12.449671 6.560361 11.341324 6.543519 12.752659 36 Cd 9.683276 6.663043 6.261731 9.389127 8.514940 37 Se 9.723567 4.500002 10.120734 4.461781 10.856546 38 Se 5.906962 4.500689 3.816952 8.076278 5.473316 39 Cd 12.270923 6.523216 12.244128 6.503636 13.221564 40 Se 14.245500 8.217347 13.633353 8.197876 14.882896 41 Cd 8.322217 6.542515 5.506466 10.221552 7.419966 42 Se 10.592963 8.300190 7.259392 11.661067 9.367897 43 Cd 10.600445 9.451488 8.428558 6.750791 9.473049 44 Se 6.978298 8.012138 6.440872 4.648382 6.446535 45 Se 11.691629 11.654223 9.927439 8.318782 10.511702 46 Cd 9.476032 10.175450 8.353791 6.604062 8.564145 16 17 18 19 20 16 Se 0.000000 17 O 6.141470 0.000000 18 Se 6.953522 10.858152 0.000000 19 H 5.381959 3.685420 11.876767 0.000000 20 Se 5.695752 8.405071 4.391604 9.557919 0.000000 21 H 7.015556 0.984371 11.470396 4.322017 8.815279 22 Cd 4.426289 6.142337 5.007403 7.736245 2.685077 23 S 3.164676 4.606158 8.738973 4.186134 7.861595 24 Cd 6.002014 9.195602 2.694414 10.445948 5.194503 25 Se 5.596336 11.596919 7.753821 10.137546 8.904075 26 H 3.764016 2.666476 8.515425 4.024828 6.658809 27 Se 6.950519 12.338236 4.608788 12.168652 7.771680 28 Se 4.090024 7.307942 7.971006 6.698775 4.694124 29 H 5.653143 3.145338 9.939607 4.788322 8.808907 30 Se 4.311252 9.600772 9.164445 7.504186 7.885149 31 Cd 6.014120 10.595922 4.908106 10.729271 7.736958 32 Cd 4.300190 9.654161 7.868907 8.304734 8.782812 33 Cd 2.740950 7.839613 8.940205 5.710006 7.980762 34 Cd 2.813006 4.739206 7.885474 4.684317 4.968062 35 Cd 8.063737 12.761785 2.752120 13.290085 6.872593 36 Cd 5.669133 7.993143 6.917317 8.547455 2.763782 37 Se 7.430875 10.622869 4.750773 11.637660 7.927848 38 Se 4.800555 3.858797 7.751411 5.869920 4.640147 39 Cd 9.279393 12.948457 4.536485 13.943170 8.675313 40 Se 10.455977 14.684568 4.658038 15.508388 9.041344 41 Cd 6.527682 5.839279 8.498671 7.540053 4.396273 42 Se 7.794976 8.219775 8.983032 9.316917 4.597633 43 Cd 5.738513 11.536020 9.441854 9.423020 9.407786 44 Se 4.568503 8.890308 10.131737 6.638653 10.066318 45 Se 7.761261 13.024164 11.996961 10.356655 12.011620 46 Cd 6.384465 11.176354 11.417515 8.529523 11.429956 21 22 23 24 25 21 H 0.000000 22 Cd 6.637131 0.000000 23 S 5.588428 5.669940 0.000000 24 Cd 9.864476 4.279492 6.868639 0.000000 25 Se 12.521197 8.749694 7.517246 7.675417 0.000000 26 H 3.562131 4.260279 2.511803 6.814161 9.120096 27 Se 13.184561 7.841651 8.643278 4.933519 4.378883 28 Se 7.811953 5.032917 6.704688 8.171529 7.883459 29 H 3.925606 6.202436 2.961170 7.738763 10.334374 30 Se 10.382530 7.918056 6.885188 9.218879 4.679858 31 Cd 11.461813 6.889659 6.785891 3.679202 5.126729 32 Cd 10.621751 7.818037 5.226685 6.873071 2.696196 33 Cd 8.730714 7.120410 4.463593 8.214672 4.604850 34 Cd 5.362846 3.783764 4.405133 7.195810 8.141501 35 Cd 13.487145 7.368814 9.799983 4.081757 6.872295 36 Cd 8.315125 4.133595 8.076449 7.567962 9.369712 37 Se 11.369481 6.785531 7.586232 2.768567 7.856791 38 Se 4.180448 2.752888 5.274010 6.783638 10.151371 39 Cd 13.659364 8.281291 9.991432 4.026958 8.651664 40 Se 15.379993 9.386660 11.765850 5.530408 9.042797 41 Cd 5.839967 4.050596 7.712689 8.298962 11.483167 42 Se 8.224075 5.605729 9.655467 9.510296 12.002564 43 Cd 12.409432 9.440598 7.954411 9.529351 2.756790 44 Se 9.849072 8.829289 4.723339 8.953597 4.654810 45 Se 13.909285 11.836533 9.347054 11.866941 4.593136 46 Cd 12.100032 10.703090 7.268638 10.736242 4.397530 26 27 28 29 30 26 H 0.000000 27 Se 9.677792 0.000000 28 Se 5.938020 9.185042 0.000000 29 H 2.515418 10.740896 8.414992 0.000000 30 Se 7.744399 7.946048 4.534632 9.625905 0.000000 31 Cd 7.970530 2.693819 9.146563 8.562636 8.282565 32 Cd 7.211341 5.127586 7.754890 7.994787 5.190303 33 Cd 5.864933 7.640586 5.158886 7.338645 2.667114 34 Cd 3.246474 9.177916 2.711499 5.733737 5.560319 35 Cd 10.217003 2.752404 9.635624 11.388201 9.588985 36 Cd 6.730204 9.449932 2.740866 9.192722 6.911079 37 Se 8.223632 4.771460 10.387215 8.437794 10.503817 38 Se 3.011252 10.149387 4.819906 5.164503 8.247413 39 Cd 10.516606 4.565754 11.685546 10.981895 11.733659 40 Se 12.201742 4.666617 12.224634 13.026488 12.192212 41 Cd 5.557474 11.440984 4.642443 7.740416 8.976910 42 Se 7.783838 12.013468 4.669303 10.120461 9.167864 43 Cd 9.388541 6.870933 7.013646 10.891136 2.753416 44 Se 6.942353 7.882734 7.825073 7.547992 4.918917 45 Se 11.099197 8.953296 9.188761 12.284149 4.664110 46 Cd 9.293693 8.553179 8.741829 10.138309 4.672368 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.345705 0.000000 33 Cd 7.107720 3.613369 0.000000 34 Cd 8.344692 7.104249 4.749557 0.000000 35 Cd 4.057699 7.452869 9.430989 9.686564 0.000000 36 Cd 9.515755 9.344264 7.463131 4.019093 9.094182 37 Se 2.766498 6.797839 9.154943 9.207765 4.539990 38 Se 8.971478 8.885269 7.242517 2.788260 10.027080 39 Cd 4.019448 8.351629 10.867242 10.997503 3.340749 40 Se 5.506824 9.478657 11.864198 12.082006 2.680051 41 Cd 10.767584 10.718810 8.706279 4.029285 10.988988 42 Se 11.894661 11.789431 9.623624 5.461355 11.409114 43 Cd 7.583566 4.238525 3.795221 7.779668 9.056566 44 Se 6.931024 2.787926 2.725171 6.950575 10.103020 45 Se 9.495440 5.621909 5.270453 9.782234 11.388095 46 Cd 8.357243 4.061265 3.871468 8.617939 11.018252 36 37 38 39 40 36 Cd 0.000000 37 Se 10.176749 0.000000 38 Se 4.497439 8.979628 0.000000 39 Cd 11.148264 2.640576 10.805788 0.000000 40 Se 11.487116 5.013736 12.083869 2.548546 0.000000 41 Cd 3.326671 10.829429 2.642992 12.254638 13.112341 42 Se 2.689124 12.197382 5.006620 13.222925 13.620298 43 Cd 9.047510 10.192899 10.274550 11.145017 11.448473 44 Se 9.972302 9.073508 9.055401 10.935706 12.204270 45 Se 11.475674 12.173926 12.379713 13.213597 13.601922 46 Cd 11.074884 10.858312 11.050090 12.317779 13.170840 41 42 43 44 45 41 Cd 0.000000 42 Se 2.547026 0.000000 43 Cd 11.277798 11.525175 0.000000 44 Se 10.935345 12.135799 4.586234 0.000000 45 Se 13.499254 13.821042 2.687425 5.026341 0.000000 46 Cd 12.571573 13.349781 3.369068 2.654606 2.546902 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.056318 -0.189360 2.765948 2 6 0 4.691109 1.093923 3.555560 3 34 0 -0.520204 0.117582 -3.220971 4 6 0 3.649726 0.236855 4.223824 5 48 0 -0.414201 -2.409974 -2.293607 6 6 0 3.924574 -0.025493 5.712976 7 48 0 -2.618589 1.187373 -1.898601 8 6 0 5.215404 -0.778554 5.990183 9 48 0 1.747863 1.377074 -2.343984 10 8 0 5.603152 -1.142681 7.107745 11 1 0 3.950439 0.913767 6.276635 12 34 0 0.159992 -2.885396 2.489116 13 8 0 5.012111 1.047135 2.345987 14 34 0 -2.397963 1.199066 2.903161 15 8 0 5.270422 1.994478 4.394460 16 34 0 1.696551 1.106361 0.939007 17 8 0 5.942595 -1.021824 4.832540 18 34 0 -2.444801 -3.964296 -1.403879 19 1 0 5.933633 2.550554 3.926803 20 34 0 1.900465 -3.763645 -2.007696 21 1 0 6.752248 -1.552092 5.012161 22 48 0 2.081561 -3.292274 0.629472 23 16 0 1.975437 1.197871 4.090043 24 48 0 -2.150585 -3.491214 1.232310 25 34 0 -2.753050 3.779324 -1.152715 26 1 0 3.569180 -0.695732 3.661788 27 34 0 -4.862139 -0.056689 -1.046093 28 34 0 4.249073 0.298100 -2.152859 29 1 0 3.106778 -0.622534 6.133255 30 34 0 1.808329 4.119819 -2.142140 31 48 0 -4.101076 -0.384605 1.517092 32 48 0 -1.928478 3.376625 1.382514 33 48 0 1.547343 3.806768 0.493648 34 48 0 4.180532 -0.145933 0.521157 35 48 0 -4.887002 -2.730363 -1.699220 36 48 0 4.127818 -2.353196 -2.837164 37 34 0 -4.328442 -2.822275 2.805341 38 34 0 4.572280 -2.675527 1.626636 39 48 0 -6.163975 -3.818725 1.189622 40 34 0 -7.092567 -4.154195 -1.159902 41 48 0 5.986753 -3.630112 -0.391640 42 34 0 6.410856 -3.772807 -2.899053 43 48 0 -0.688654 5.278880 -2.196502 44 34 0 0.025800 5.124059 2.331095 45 34 0 -0.862844 7.922921 -1.748217 46 48 0 -0.486238 7.098229 0.631858 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0098199 0.0094098 0.0066288 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5397.8480615750 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20290 LenP2D= 50887. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7542 S= 0.5021 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) = -1384.41351015 A.U. after 15 cycles Convg = 0.4372D-08 -V/T = 2.1930 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20290 LenP2D= 50887. 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 0.000399831 -0.000138930 0.000282096 2 6 0.000371366 0.004435390 -0.004835447 3 34 0.000012288 0.000289807 0.000171789 4 6 0.000811556 0.003733160 0.002696571 5 48 0.000227482 -0.000292445 0.000327790 6 6 0.001303600 0.001014786 0.000519162 7 48 -0.000285533 -0.000638151 0.000326748 8 6 -0.000085908 0.000960119 -0.004768199 9 48 0.000461702 0.000203743 0.000052992 10 8 -0.000216185 -0.000743788 0.003238386 11 1 0.000639716 -0.000637189 -0.000060544 12 34 0.001188589 0.000287300 0.000049976 13 8 -0.000031949 -0.004657366 0.005462667 14 34 -0.000313656 0.000768683 -0.000332250 15 8 -0.000935342 -0.002581312 0.000591758 16 34 0.001471710 0.000928021 -0.000572939 17 8 0.000057885 -0.000289898 -0.000668595 18 34 -0.000337655 -0.000160670 -0.000338412 19 1 -0.001459376 -0.000571937 -0.001114371 20 34 0.000085775 0.000402048 -0.000268318 21 1 -0.000282942 0.000210661 0.000066775 22 48 -0.000369457 -0.000096890 0.000323245 23 16 -0.000460392 -0.000235901 -0.000074612 24 48 0.000018137 0.000099939 0.000279586 25 34 0.000204485 0.000187179 -0.000610887 26 1 -0.000429364 0.000714991 -0.000931723 27 34 0.000323959 0.000059469 -0.000437528 28 34 -0.000005212 -0.000614631 0.000765925 29 1 -0.000163151 0.000079423 0.000012640 30 34 0.000320140 -0.000253907 0.000444887 31 48 -0.000620670 -0.000368430 -0.000210398 32 48 0.000814111 0.000108947 0.000230970 33 48 -0.001372826 0.000234038 -0.000633535 34 48 0.000190636 -0.001986296 0.000121060 35 48 0.000344751 0.000617633 -0.000118234 36 48 -0.000119909 -0.000366946 -0.000354808 37 34 0.000100139 0.000072528 0.000325978 38 34 -0.000842907 -0.000043255 -0.000346614 39 48 -0.000004551 -0.000163589 0.000374285 40 34 -0.000087850 -0.000069320 -0.000107844 41 48 -0.000241989 -0.000188250 0.000859055 42 34 0.000153744 0.000302203 -0.000389383 43 48 -0.000679875 -0.000268622 -0.000426590 44 34 -0.000432393 -0.000473988 -0.000335697 45 34 0.000030739 0.000025017 -0.000182965 46 48 0.000246749 0.000106626 0.000595548 ------------------------------------------------------------------- Cartesian Forces: Max 0.005462667 RMS 0.001178564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007154448 RMS 0.000760504 Search for a local minimum. Step number 34 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 32 31 33 34 DE= -1.43D-03 DEPred=-2.16D-03 R= 6.64D-01 SS= 1.41D+00 RLast= 5.22D-01 DXNew= 1.0948D+00 1.5675D+00 Trust test= 6.64D-01 RLast= 5.22D-01 DXMaxT set to 1.09D+00 ITU= 1 0 -1 1 0 1 1 0 -1 1 1 1 1 -1 1 0 -1 1 -1 1 ITU= 1 0 -1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.00338 0.00450 0.00689 0.00769 Eigenvalues --- 0.00792 0.00907 0.00995 0.01110 0.01114 Eigenvalues --- 0.01190 0.01381 0.01428 0.01544 0.01578 Eigenvalues --- 0.01663 0.01975 0.02135 0.02164 0.02334 Eigenvalues --- 0.02888 0.02990 0.03249 0.03702 0.04043 Eigenvalues --- 0.04126 0.04351 0.04473 0.04666 0.04757 Eigenvalues --- 0.04921 0.04966 0.05252 0.05263 0.05423 Eigenvalues --- 0.05449 0.05646 0.05949 0.06182 0.06594 Eigenvalues --- 0.06986 0.07158 0.07321 0.07378 0.07510 Eigenvalues --- 0.07648 0.07733 0.08080 0.08135 0.08229 Eigenvalues --- 0.08301 0.08414 0.08505 0.08589 0.08752 Eigenvalues --- 0.08817 0.08865 0.08913 0.08933 0.09020 Eigenvalues --- 0.09055 0.09080 0.09169 0.09196 0.09335 Eigenvalues --- 0.09377 0.09401 0.09442 0.09619 0.09674 Eigenvalues --- 0.09711 0.09739 0.09844 0.09869 0.09977 Eigenvalues --- 0.10080 0.10187 0.10201 0.10277 0.10389 Eigenvalues --- 0.10586 0.10932 0.10979 0.11339 0.11438 Eigenvalues --- 0.11751 0.11900 0.12011 0.12248 0.12410 Eigenvalues --- 0.12584 0.12837 0.13018 0.13332 0.13404 Eigenvalues --- 0.13695 0.14084 0.14463 0.14605 0.14960 Eigenvalues --- 0.15096 0.15227 0.15984 0.16142 0.16189 Eigenvalues --- 0.16381 0.17403 0.17455 0.17646 0.18022 Eigenvalues --- 0.19537 0.21146 0.22845 0.24197 0.24978 Eigenvalues --- 0.25441 0.26223 0.27042 0.28898 0.29503 Eigenvalues --- 0.33560 0.37226 0.37276 0.37334 0.40097 Eigenvalues --- 0.41312 0.43058 0.55254 0.55773 0.60036 Eigenvalues --- 0.71072 1.65593 RFO step: Lambda=-1.12840275D-03 EMin= 2.52045170D-03 Quartic linear search produced a step of -0.15709. Iteration 1 RMS(Cart)= 0.04884920 RMS(Int)= 0.00047643 Iteration 2 RMS(Cart)= 0.00114725 RMS(Int)= 0.00008827 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00008827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.13784 0.00041 0.00312 0.00715 0.01029 5.14813 R2 5.15097 -0.00029 0.00095 -0.00151 -0.00059 5.15038 R3 5.37465 0.00068 -0.00184 0.01168 0.00953 5.38418 R4 5.27963 -0.00033 -0.00435 0.00197 -0.00238 5.27725 R5 2.84441 0.00395 0.00366 0.00268 0.00634 2.85075 R6 2.36654 0.00715 0.00198 0.01278 0.01476 2.38130 R7 2.57055 0.00211 0.00192 -0.00236 -0.00044 2.57011 R8 5.09167 -0.00005 0.00058 0.00458 0.00519 5.09687 R9 5.10448 -0.00020 0.00157 0.00038 0.00198 5.10646 R10 5.17507 -0.00024 0.00202 0.00149 0.00358 5.17866 R11 2.90425 0.00199 0.00355 -0.00735 -0.00380 2.90044 R12 3.65685 -0.00145 0.00104 -0.00794 -0.00690 3.64995 R13 2.06326 -0.00097 -0.00093 0.00021 -0.00072 2.06254 R14 5.11654 -0.00011 0.00012 -0.00027 -0.00016 5.11638 R15 5.09590 0.00004 -0.00049 0.00169 0.00115 5.09706 R16 2.87225 0.00081 0.00073 -0.00015 0.00059 2.87284 R17 2.07060 -0.00064 -0.00071 0.00047 -0.00024 2.07036 R18 2.07171 -0.00001 -0.00027 0.00135 0.00107 2.07279 R19 5.10318 0.00017 -0.00037 0.00249 0.00208 5.10526 R20 5.10855 0.00023 0.00148 0.00154 0.00303 5.11158 R21 2.33890 -0.00319 -0.00131 -0.00505 -0.00636 2.33254 R22 2.62402 -0.00025 -0.00009 0.00096 0.00087 2.62488 R23 5.16029 -0.00013 0.00066 -0.00165 -0.00087 5.15942 R24 5.19831 -0.00011 -0.00363 0.00836 0.00484 5.20315 R25 5.11144 0.00096 -0.00149 0.00380 0.00250 5.11394 R26 5.10063 0.00025 0.00004 0.00508 0.00514 5.10577 R27 5.11617 -0.00035 -0.00055 -0.00542 -0.00600 5.11017 R28 5.09685 -0.00019 0.00001 -0.00495 -0.00476 5.09209 R29 1.85903 0.00123 -0.00041 0.00349 0.00307 1.86210 R30 5.17965 0.00138 -0.00287 0.01342 0.01035 5.18999 R31 5.31581 0.00099 -0.00338 0.02408 0.02049 5.33630 R32 1.86019 -0.00033 -0.00054 0.00100 0.00046 1.86065 R33 5.09170 -0.00022 0.00043 -0.00126 -0.00083 5.09088 R34 5.20075 0.00016 -0.00127 -0.00036 -0.00167 5.19909 R35 5.07406 0.00045 -0.00066 -0.00046 -0.00102 5.07304 R36 5.22279 0.00032 -0.00082 -0.00034 -0.00116 5.22163 R37 5.20221 0.00083 -0.00369 0.00585 0.00223 5.20444 R38 5.23183 0.00021 -0.00079 0.00035 -0.00040 5.23143 R39 5.09507 -0.00008 -0.00041 -0.00207 -0.00240 5.09267 R40 5.20958 0.00024 -0.00068 0.00107 0.00042 5.20999 R41 5.09058 -0.00022 -0.00035 -0.00245 -0.00283 5.08775 R42 5.20129 0.00012 -0.00096 -0.00093 -0.00193 5.19936 R43 5.12399 0.00021 0.00044 0.00701 0.00740 5.13139 R44 5.17949 -0.00025 0.00134 -0.00645 -0.00509 5.17440 R45 5.04011 0.00086 -0.00138 0.00775 0.00636 5.04648 R46 5.20320 -0.00009 -0.00006 -0.00338 -0.00338 5.19982 R47 5.22792 0.00029 0.00000 0.00015 0.00016 5.22808 R48 5.26842 0.00055 -0.00277 0.00678 0.00407 5.27249 R49 5.14983 0.00007 0.00022 -0.00392 -0.00368 5.14615 R50 5.26905 -0.00037 0.00367 -0.00844 -0.00479 5.26426 R51 6.31310 -0.00035 0.00410 -0.01114 -0.00705 6.30605 R52 5.06456 -0.00008 0.00039 -0.00085 -0.00046 5.06410 R53 6.28650 -0.00052 0.00418 -0.00890 -0.00474 6.28176 R54 5.08171 0.00004 0.00055 0.00004 0.00059 5.08230 R55 4.98997 -0.00007 0.00051 0.00127 0.00178 4.99174 R56 4.99453 0.00011 -0.00067 0.00303 0.00232 4.99685 R57 4.81605 -0.00023 -0.00113 0.00149 0.00036 4.81641 R58 4.81318 -0.00040 -0.00152 -0.00181 -0.00336 4.80982 R59 5.07850 0.00000 -0.00001 0.00074 0.00074 5.07924 R60 6.36662 -0.00039 0.00251 -0.00677 -0.00428 6.36233 R61 5.01648 -0.00008 0.00047 0.00009 0.00051 5.01699 R62 4.81295 -0.00021 -0.00144 0.00137 -0.00010 4.81285 A1 2.18777 0.00042 -0.00022 0.00226 0.00221 2.18999 A2 1.91486 -0.00061 -0.00033 -0.00518 -0.00556 1.90931 A3 2.07460 0.00150 0.00032 0.01408 0.01442 2.08902 A4 1.90682 0.00026 0.00085 0.00083 0.00154 1.90836 A5 1.92619 -0.00199 0.00061 -0.01649 -0.01599 1.91020 A6 1.19182 0.00045 -0.00224 0.00567 0.00350 1.19533 A7 2.19553 -0.00254 0.00029 -0.00770 -0.00740 2.18813 A8 1.97993 0.00427 0.00282 0.00533 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1.33337 -0.00039 0.00135 0.00293 0.00420 1.33757 D133 -0.33006 -0.00017 0.00220 0.00143 0.00363 -0.32643 D134 1.55998 -0.00019 0.00210 -0.00110 0.00104 1.56101 D135 -3.05895 0.00006 0.00084 0.00149 0.00234 -3.05661 D136 -1.29494 -0.00013 0.00113 -0.00254 -0.00139 -1.29633 D137 0.36931 0.00011 -0.00013 0.00004 -0.00008 0.36923 D138 -0.57161 -0.00029 0.00218 -0.01235 -0.01019 -0.58180 D139 2.33212 -0.00008 0.00086 0.00333 0.00418 2.33630 D140 -2.56749 -0.00034 0.00269 -0.01417 -0.01146 -2.57894 D141 0.33624 -0.00012 0.00137 0.00151 0.00291 0.33916 D142 -0.74073 0.00001 0.00036 -0.00353 -0.00320 -0.74393 D143 3.02937 -0.00015 0.00173 -0.00637 -0.00470 3.02467 D144 -2.49720 -0.00021 0.00186 -0.00868 -0.00691 -2.50411 D145 1.03074 0.00027 -0.00180 0.00226 0.00046 1.03120 D146 -1.48235 0.00011 -0.00043 -0.00058 -0.00104 -1.48338 D147 -0.72573 0.00005 -0.00030 -0.00289 -0.00324 -0.72898 D148 0.49726 0.00002 -0.00003 0.00359 0.00361 0.50086 D149 -2.29122 0.00000 -0.00024 -0.00056 -0.00076 -2.29198 D150 2.47788 0.00016 -0.00014 0.00453 0.00443 2.48230 D151 -0.31060 0.00013 -0.00035 0.00038 0.00006 -0.31054 D152 0.69800 0.00018 -0.00146 0.00463 0.00317 0.70117 D153 2.43052 0.00032 -0.00243 0.00636 0.00394 2.43446 D154 -3.04999 0.00032 -0.00335 0.00867 0.00532 -3.04467 D155 -1.05147 -0.00014 0.00090 -0.00104 -0.00016 -1.05162 D156 0.68105 0.00000 -0.00007 0.00070 0.00061 0.68166 D157 1.48373 0.00000 -0.00100 0.00301 0.00199 1.48572 D158 -0.09386 0.00045 -0.00578 0.01459 0.00882 -0.08504 D159 2.14487 -0.00049 0.00036 -0.00420 -0.00395 2.14091 D160 -2.00852 0.00076 -0.00625 0.01564 0.00942 -1.99911 D161 0.23020 -0.00019 -0.00011 -0.00315 -0.00336 0.22684 D162 -0.66555 0.00019 -0.00130 0.00839 0.00707 -0.65847 D163 -2.35943 0.00032 -0.00055 0.00891 0.00836 -2.35107 D164 3.08987 0.00036 0.00014 0.00783 0.00794 3.09781 D165 1.05294 0.00001 -0.00073 0.00203 0.00134 1.05428 D166 -0.64094 0.00014 0.00002 0.00255 0.00263 -0.63831 D167 -1.47483 0.00017 0.00071 0.00147 0.00221 -1.47262 D168 0.10211 -0.00003 0.00626 -0.01224 -0.00603 0.09608 D169 -2.39908 -0.00005 0.00152 0.00305 0.00467 -2.39441 D170 2.08418 0.00019 0.00551 -0.01105 -0.00561 2.07857 D171 -0.41701 0.00016 0.00078 0.00423 0.00509 -0.41192 D172 0.53549 0.00006 0.00302 -0.00737 -0.00434 0.53116 D173 3.02947 0.00012 0.00153 -0.00479 -0.00323 3.02624 D174 2.20813 0.00004 0.00298 -0.00920 -0.00621 2.20192 D175 -0.97577 -0.00013 0.00045 -0.00357 -0.00315 -0.97893 D176 1.51820 -0.00007 -0.00104 -0.00099 -0.00205 1.51615 D177 0.69687 -0.00016 0.00041 -0.00540 -0.00503 0.69184 D178 -1.54479 -0.00002 -0.00096 -0.00125 -0.00223 -1.54702 D179 3.07046 -0.00012 -0.00049 -0.00293 -0.00345 3.06701 D180 1.29769 0.00000 -0.00069 0.00280 0.00209 1.29979 D181 -0.37024 -0.00010 -0.00022 0.00112 0.00087 -0.36937 D182 1.73837 0.00025 -0.00230 0.01352 0.01130 1.74967 D183 -2.95407 0.00023 -0.00243 0.01399 0.01156 -2.94250 D184 -1.19168 0.00008 -0.00128 0.00001 -0.00120 -1.19287 D185 0.39907 0.00006 -0.00141 0.00048 -0.00093 0.39814 D186 -1.02961 0.00006 -0.00953 0.02117 0.01169 -1.01791 D187 -2.70989 -0.00004 -0.00948 0.02242 0.01289 -2.69700 D188 1.43468 0.00013 -0.00233 0.00083 -0.00149 1.43319 D189 -0.24560 0.00004 -0.00229 0.00208 -0.00030 -0.24590 D190 0.80026 -0.00007 0.01048 -0.02053 -0.01004 0.79022 D191 2.49216 0.00002 0.01116 -0.02206 -0.01080 2.48136 D192 -1.25513 0.00001 0.00011 0.00176 0.00186 -1.25327 D193 0.43678 0.00010 0.00078 0.00022 0.00109 0.43787 D194 1.00582 -0.00008 0.00024 -0.00059 -0.00036 1.00546 D195 -0.99668 0.00012 -0.00071 0.00192 0.00122 -0.99547 D196 -1.06518 0.00002 0.00083 -0.00272 -0.00187 -1.06705 D197 0.99083 0.00003 0.00093 -0.00354 -0.00258 0.98824 D198 -0.73761 -0.00002 0.00012 -0.00057 -0.00045 -0.73806 D199 -0.74941 -0.00007 0.00056 -0.00225 -0.00170 -0.75111 D200 0.72676 0.00008 -0.00002 -0.00064 -0.00065 0.72611 D201 0.71496 0.00003 0.00042 -0.00232 -0.00190 0.71306 D202 0.77745 0.00024 -0.00161 0.00140 -0.00017 0.77728 D203 0.86382 0.00009 -0.00072 0.00276 0.00208 0.86590 D204 -0.73780 -0.00004 -0.00041 0.00116 0.00074 -0.73706 D205 -0.65142 -0.00019 0.00048 0.00252 0.00299 -0.64844 D206 1.03420 -0.00011 -0.00021 0.00294 0.00272 1.03693 D207 -1.00510 0.00011 -0.00131 0.00678 0.00542 -0.99967 D208 -0.80252 -0.00011 0.00149 -0.00390 -0.00244 -0.80496 D209 -0.87502 -0.00012 0.00472 -0.01943 -0.01475 -0.88977 D210 0.62988 -0.00013 0.00199 -0.00579 -0.00378 0.62610 D211 0.55737 -0.00014 0.00522 -0.02132 -0.01609 0.54128 Item Value Threshold Converged? Maximum Force 0.007154 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 0.333089 0.001800 NO RMS Displacement 0.048899 0.001200 NO Predicted change in Energy=-6.536557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.190349 1.802254 -4.010406 2 6 0 -5.133272 -1.923637 -7.158683 3 34 0 -4.813766 -0.820496 1.385556 4 6 0 -4.356530 -0.630691 -7.185033 5 48 0 -2.242651 -0.364111 0.710517 6 6 0 -4.084687 -0.083141 -8.592887 7 48 0 -5.950464 1.623790 1.197453 8 6 0 -3.267906 -1.006846 -9.482137 9 48 0 -5.874082 -2.371153 -0.609723 10 8 0 -2.834772 -0.719564 -10.601702 11 1 0 -5.019796 0.146315 -9.115600 12 34 0 -1.496487 1.555994 -3.687712 13 8 0 -5.076689 -2.790105 -6.245472 14 34 0 -5.715257 3.855105 -3.067746 15 8 0 -5.968991 -2.086313 -8.219265 16 34 0 -5.449122 -0.674909 -3.380317 17 8 0 -3.049919 -2.247631 -8.897045 18 34 0 -0.782714 1.889360 1.058158 19 1 0 -6.480974 -2.926471 -8.164672 20 34 0 -0.733362 -2.175547 -0.599401 21 1 0 -2.494261 -2.827613 -9.466542 22 48 0 -1.078641 -1.028236 -3.001732 23 16 0 -5.423332 0.680961 -6.251182 24 48 0 -1.106853 2.941008 -1.400800 25 34 0 -8.503373 2.033407 0.414228 26 1 0 -3.426166 -0.787510 -6.636316 27 34 0 -4.812457 4.032836 1.664444 28 34 0 -4.634351 -4.416946 -1.925800 29 1 0 -3.533902 0.861613 -8.507991 30 34 0 -8.597090 -2.416600 -1.015089 31 48 0 -4.314431 4.670922 -0.903321 32 48 0 -7.918693 2.601411 -2.154456 33 48 0 -8.179120 -0.861010 -3.145089 34 48 0 -4.075895 -3.009293 -4.179711 35 48 0 -2.181845 3.813338 2.440203 36 48 0 -2.032321 -4.565293 -1.086138 37 34 0 -1.836405 5.592584 -1.718122 38 34 0 -1.480281 -2.709546 -5.145743 39 48 0 -1.038844 6.399177 0.667442 40 34 0 -0.879204 6.033721 3.184784 41 48 0 -0.524949 -4.907773 -4.029030 42 34 0 -0.467905 -6.522855 -2.062677 43 48 0 -9.919207 -0.320779 0.181151 44 34 0 -9.495601 1.333736 -4.075630 45 34 0 -12.544181 -0.028600 -0.317350 46 48 0 -11.577901 0.873138 -2.494415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.968201 0.000000 3 Se 6.031904 8.621081 0.000000 4 C 4.003135 1.508554 8.584875 0.000000 5 Cd 5.547412 8.527141 2.697146 8.177974 0.000000 6 C 4.956309 2.558104 10.032176 1.534849 9.488170 7 Cd 5.500151 9.114662 2.702221 8.825496 4.235178 8 C 6.219468 3.117456 10.978669 2.569685 10.264232 9 Cd 5.640650 6.605903 2.740427 6.968994 4.354141 10 O 7.186260 4.311296 12.149936 3.741293 11.333281 11 H 5.430757 2.850807 10.547580 2.184204 10.223778 12 Se 2.724273 6.114056 6.510768 5.019231 4.856746 13 O 5.183713 1.260128 7.885498 2.462615 7.893225 14 Se 2.725463 7.104107 6.519649 6.238633 6.643496 15 O 5.999918 1.360045 9.756507 2.405931 9.828153 16 Se 2.849185 3.991884 4.810241 3.958734 5.207012 17 O 6.448363 2.732625 10.529946 2.693087 9.823675 18 Se 6.108183 10.049019 4.868254 9.331292 2.707472 19 H 6.698189 1.958058 9.920765 3.277738 10.163566 20 Se 6.277628 7.902333 4.735601 7.673622 2.697247 21 H 7.354032 3.620464 11.277262 3.674207 10.474001 22 Cd 4.325716 5.875545 5.765641 5.329409 3.946743 23 S 2.792601 2.773378 7.806773 1.931470 7.724906 24 Cd 4.196993 8.545762 5.971088 7.534904 4.083076 25 Se 6.183283 9.185029 4.764602 9.057730 6.710626 26 H 3.766464 2.116096 8.141065 1.091448 7.453585 27 Se 6.129147 10.650356 4.861339 10.013471 5.181411 28 Se 6.574281 5.817953 4.892006 6.486328 5.394059 29 H 4.641551 3.483709 10.116808 2.157290 9.388856 30 Se 6.796324 7.069993 4.756488 7.696755 6.897051 31 Cd 4.230678 9.126241 5.970257 8.220023 5.678759 32 Cd 4.240726 7.299104 5.820799 6.960043 7.015685 33 Cd 4.873607 5.149301 5.643934 5.566542 7.096074 34 Cd 4.815884 3.342300 6.025569 3.842976 5.854238 35 Cd 7.049036 11.565571 5.432468 10.822376 4.521791 36 Cd 7.331717 7.312322 5.279130 7.620995 4.574072 37 Se 5.016196 9.846960 7.721729 8.658365 6.445583 38 Se 5.384217 4.244282 7.572219 4.093061 6.354374 39 Cd 7.276397 12.135972 8.178594 11.049319 6.869721 40 Se 8.979964 13.726032 8.105448 12.807782 6.993799 41 Cd 7.645911 6.319528 8.026053 6.552465 6.786654 42 Se 9.325110 8.299864 7.955735 8.722244 6.983586 43 Cd 7.409200 8.907721 5.269330 9.235805 7.694908 44 Se 5.326300 6.256646 7.508984 6.319606 8.854105 45 Se 9.315429 10.262387 7.955269 10.703515 10.358117 46 Cd 7.598514 8.432709 7.979730 8.741373 9.947324 6 7 8 9 10 6 C 0.000000 7 Cd 10.111651 0.000000 8 C 1.520240 11.321220 0.000000 9 Cd 8.495166 4.385349 9.347365 0.000000 10 O 2.450033 12.426540 1.234326 10.573779 0.000000 11 H 1.095585 10.459835 2.129142 8.911644 2.780750 12 Se 5.783275 6.611154 6.578863 6.637758 7.400839 13 O 3.717806 8.697304 4.114330 5.707278 5.318841 14 Se 6.978231 4.819338 8.412639 6.695774 9.272824 15 O 2.775409 10.121255 3.171112 7.615463 4.167413 16 Se 5.420586 5.146974 6.488458 3.276283 7.680183 17 O 2.418321 11.193747 1.389028 8.756191 2.299376 18 Se 10.389246 5.176444 11.209907 6.845131 12.123108 19 H 3.743005 10.422846 3.967932 7.599603 4.909617 20 Se 8.916578 6.699388 9.310896 5.144450 10.323848 21 H 3.290115 12.061556 1.978374 9.490774 2.418348 22 Cd 6.417984 6.957087 6.840248 5.524617 7.806332 23 S 2.803463 7.526551 4.234811 6.429980 5.252536 24 Cd 8.350992 5.652128 9.250065 7.181318 10.051969 25 Se 10.253422 2.701586 11.601348 5.230849 12.691043 26 H 2.181274 8.576386 2.858646 6.694777 4.009819 27 Se 11.076270 2.704930 12.330057 6.878223 13.302439 28 Se 7.970825 6.926569 8.402035 2.730250 9.601062 29 H 1.096873 10.030769 2.123877 8.849285 2.715240 30 Se 9.123039 5.312694 10.103391 2.753391 11.313151 31 Cd 9.043413 4.046588 10.340616 7.218693 11.193986 32 Cd 7.959888 4.008112 9.399162 5.594017 10.403417 33 Cd 6.859151 5.477117 8.018694 3.744571 9.175136 34 Cd 5.295145 7.341210 5.725239 4.047903 6.930022 35 Cd 11.854637 4.532223 12.905654 7.821930 13.822619 36 Cd 8.980711 7.672769 9.202284 4.449759 10.294635 37 Se 9.194074 6.416962 10.289878 8.997360 10.943397 38 Se 5.056059 8.887997 4.989901 6.324198 5.963402 39 Cd 11.706891 6.870899 12.760559 10.096007 13.449737 40 Se 13.653009 7.008185 14.687627 10.487563 15.475733 41 Cd 7.535091 9.970640 7.244131 6.836617 8.128739 42 Se 9.858736 10.346726 9.659957 6.969538 10.592223 43 Cd 10.539537 4.534880 11.751154 4.603537 12.908066 44 Se 7.189655 6.360624 8.572796 6.233307 9.548418 45 Se 11.834295 6.964347 13.076681 7.075539 14.160436 46 Cd 9.708454 6.772106 11.019011 6.827227 12.029426 11 12 13 14 15 11 H 0.000000 12 Se 6.622904 0.000000 13 O 4.106511 6.184542 0.000000 14 Se 7.128487 4.844408 7.393546 0.000000 15 O 2.586313 7.335166 2.277583 7.867844 0.000000 16 Se 5.809664 4.549147 3.580764 4.548577 5.067321 17 O 3.107918 6.634596 3.381260 8.850318 3.001065 18 Se 11.157796 4.810809 9.678772 6.724374 11.347864 19 H 3.532891 8.061065 2.382004 8.517908 0.985380 20 Se 9.812757 4.903511 7.149845 8.202485 9.245653 21 H 3.917363 7.321641 4.128635 9.796842 3.765497 22 Cd 7.368286 2.706179 5.441546 6.734209 7.228949 23 S 2.941696 4.770448 3.488337 4.504961 3.439317 24 Cd 9.090630 2.701860 8.489764 4.985144 9.767589 25 Se 10.320564 8.133282 8.908424 4.818331 9.896079 26 H 3.091688 4.232013 2.624380 6.287169 3.264747 27 Se 11.461125 6.765795 10.449360 4.820815 11.682006 28 Se 8.524385 6.973273 4.637008 8.420167 6.842574 29 H 1.757475 5.279044 4.564452 6.581456 3.834486 30 Se 9.218668 8.564052 6.315825 7.200878 7.675686 31 Cd 9.402719 5.039486 9.207961 2.704183 10.095585 32 Cd 7.930235 6.684946 7.340426 2.694620 7.909362 33 Cd 6.829570 7.126986 4.791540 5.321498 5.668624 34 Cd 5.933953 5.266616 2.305862 7.144503 4.555623 35 Cd 12.451410 6.566328 11.288336 6.544024 12.758238 36 Cd 9.777347 6.672739 6.248055 9.401802 8.516115 37 Se 9.722062 4.504319 10.063091 4.459351 10.876975 38 Se 6.036876 4.507876 3.761654 8.083794 5.475717 39 Cd 12.274126 6.529413 12.187513 6.503289 13.239466 40 Se 14.251508 8.225709 13.579709 8.199263 14.896081 41 Cd 8.462898 6.545278 5.487756 10.229926 7.426728 42 Se 10.721066 8.304608 7.257416 11.672485 9.372749 43 Cd 10.519125 9.456881 8.417187 6.757702 9.449249 44 Se 6.844275 8.011598 6.421921 4.654474 6.426775 45 Se 11.578263 11.658552 9.926328 8.323584 10.483682 46 Cd 9.347572 10.174731 8.351978 6.602381 8.543543 16 17 18 19 20 16 Se 0.000000 17 O 6.218032 0.000000 18 Se 6.931875 11.016396 0.000000 19 H 5.387421 3.573421 11.862672 0.000000 20 Se 5.676601 8.615250 4.390149 9.530596 0.000000 21 H 7.099822 0.984612 11.659697 4.195059 9.063782 22 Cd 4.401053 6.334633 5.008258 7.710023 2.684537 23 S 3.175046 4.605468 8.741968 4.218248 7.880234 24 Cd 5.987373 9.321543 2.693975 10.443105 5.192386 25 Se 5.573329 11.608930 7.748804 10.113753 8.894706 26 H 3.834913 2.717428 8.564952 4.030246 6.754420 27 Se 6.929489 12.413536 4.604444 12.158431 7.765825 28 Se 4.096622 7.470918 7.969229 6.674958 4.690513 29 H 5.685244 3.170646 10.006822 4.811723 8.922621 30 Se 4.305520 9.639757 9.159919 7.473584 7.878396 31 Cd 6.000079 10.647300 4.904845 10.730401 7.732436 32 Cd 4.282031 9.627081 7.858123 8.291394 8.767354 33 Cd 2.746426 7.830480 8.940841 5.687358 7.977959 34 Cd 2.823850 4.887330 7.891585 4.655232 4.968529 35 Cd 8.043502 12.884956 2.751237 13.280472 6.870520 36 Cd 5.663292 8.210806 6.915350 8.519502 2.763166 37 Se 7.422674 10.699463 4.746774 11.649220 7.925408 38 Se 4.796684 4.092603 7.754026 5.845334 4.638132 39 Cd 9.267017 13.049564 4.533950 13.949578 8.673183 40 Se 10.439847 14.807545 4.659139 15.507257 9.040653 41 Cd 6.525752 6.095031 8.493935 7.516870 4.389858 42 Se 7.794047 8.464805 8.977978 9.291142 4.594642 43 Cd 5.726354 11.546148 9.440835 9.394884 9.403679 44 Se 4.570789 8.810168 10.128124 6.630053 10.058632 45 Se 7.754957 12.987544 11.995945 10.331535 12.007680 46 Cd 6.383041 11.111226 11.410063 8.518656 11.423204 21 22 23 24 25 21 H 0.000000 22 Cd 6.858243 0.000000 23 S 5.588210 5.688288 0.000000 24 Cd 10.012895 4.280032 6.875028 0.000000 25 Se 12.544662 8.727490 7.466153 7.669848 0.000000 26 H 3.611183 4.333477 2.508667 6.833131 9.134865 27 Se 13.279256 7.831285 8.617736 4.931461 4.379911 28 Se 7.998047 5.028326 6.732019 8.176695 7.877316 29 H 3.950957 6.318126 2.948858 7.792728 10.279821 30 Se 10.432666 7.899455 6.861800 9.217178 4.674857 31 Cd 11.526916 6.881429 6.763806 3.678130 5.122466 32 Cd 10.600253 7.789642 5.167022 6.861813 2.694924 33 Cd 8.726162 7.103894 4.429430 8.216741 4.599079 34 Cd 5.521336 3.780972 4.441234 7.207193 8.132383 35 Cd 13.637097 7.366991 9.790771 4.082876 6.872732 36 Cd 8.571120 4.133979 8.105543 7.569679 9.363143 37 Se 11.461697 6.786539 7.585428 2.768356 7.852587 38 Se 4.439752 2.754070 5.316502 6.789168 10.135714 39 Cd 13.782218 8.284376 9.989449 4.030035 8.651200 40 Se 15.530219 9.390633 11.761743 5.535728 9.044691 41 Cd 6.145876 4.051262 7.756679 8.297563 11.470735 42 Se 8.519281 5.607644 9.695092 9.508472 11.996392 43 Cd 12.429482 9.422677 7.911465 9.528872 2.757010 44 Se 9.767165 8.807803 4.662887 8.950370 4.651116 45 Se 13.875990 11.817944 9.296254 11.866124 4.595129 46 Cd 12.034061 10.682090 7.213109 10.729162 4.388525 26 27 28 29 30 26 H 0.000000 27 Se 9.698462 0.000000 28 Se 6.068070 9.182614 0.000000 29 H 2.496874 10.731719 8.508784 0.000000 30 Se 7.809647 7.943461 4.531455 9.619050 0.000000 31 Cd 7.965596 2.692323 9.150801 8.541139 8.281705 32 Cd 7.194071 5.126566 7.752195 7.913323 5.190262 33 Cd 5.897850 7.643020 5.166888 7.301108 2.670480 34 Cd 3.375407 9.180864 2.715415 5.831952 5.550435 35 Cd 10.251797 2.751382 9.634021 11.419444 9.586790 36 Cd 6.857034 9.445776 2.738175 9.316112 6.907831 37 Se 8.211064 4.767752 10.395303 8.447834 10.504673 38 Se 3.114883 10.146022 4.819897 5.317447 8.233899 39 Cd 10.521058 4.564399 11.689358 11.003568 11.733538 40 Se 12.225801 4.667489 12.224387 13.058296 12.190677 41 Cd 5.673761 11.433847 4.642378 7.899411 8.969350 42 Se 7.909720 12.007880 4.670424 10.269994 9.167466 43 Cd 9.426308 6.872628 7.010530 10.847643 2.751626 44 Se 6.920610 7.884506 7.830956 7.443828 4.923338 45 Se 11.119509 8.955575 9.187498 12.209185 4.665717 46 Cd 9.293216 8.546990 8.747640 10.043363 4.679318 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.340382 0.000000 33 Cd 7.110810 3.610753 0.000000 34 Cd 8.353283 7.095686 4.745737 0.000000 35 Cd 4.057404 7.449234 9.434635 9.693244 0.000000 36 Cd 9.515730 9.335541 7.466199 4.020886 9.091694 37 Se 2.766582 6.792034 9.160521 9.223178 4.536156 38 Se 8.972283 8.866071 7.231469 2.785727 10.029297 39 Cd 4.022888 8.349757 10.873327 11.010807 3.337019 40 Se 5.510954 9.478535 11.869852 12.092589 2.679808 41 Cd 10.764833 10.703706 8.703101 4.029410 10.984264 42 Se 11.892877 11.780276 9.627613 5.463016 11.403965 43 Cd 7.583316 4.242206 3.792576 7.771070 9.058754 44 Se 6.931441 2.790081 2.723223 6.945931 10.104234 45 Se 9.495139 5.629127 5.267142 9.773139 11.390461 46 Cd 8.349416 4.061073 3.870705 8.613570 11.012771 36 37 38 39 40 36 Cd 0.000000 37 Se 10.179403 0.000000 38 Se 4.497659 8.988925 0.000000 39 Cd 11.148167 2.641517 10.814658 0.000000 40 Se 11.485187 5.014911 12.091472 2.548736 0.000000 41 Cd 3.324165 10.831329 2.644222 12.254307 13.110335 42 Se 2.689438 12.197351 5.007148 13.219623 13.615161 43 Cd 9.045711 10.193468 10.261456 11.146979 11.450901 44 Se 9.971768 9.075181 9.040942 10.939477 12.208430 45 Se 11.474835 12.174414 12.365709 13.215859 13.604719 46 Cd 11.076004 10.852307 11.037531 12.312846 13.166132 41 42 43 44 45 41 Cd 0.000000 42 Se 2.545248 0.000000 43 Cd 11.270236 11.525087 0.000000 44 Se 10.928459 12.135786 4.586616 0.000000 45 Se 13.492399 13.822372 2.687817 5.027372 0.000000 46 Cd 12.567486 13.353618 3.366802 2.654875 2.546850 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.067953 -0.176633 2.768688 2 6 0 4.702491 0.956227 3.570254 3 34 0 -0.517100 0.115045 -3.239395 4 6 0 3.620533 0.182838 4.282272 5 48 0 -0.495971 -2.409874 -2.291273 6 6 0 3.859375 -0.002278 5.787081 7 48 0 -2.572682 1.261664 -1.912048 8 6 0 5.128447 -0.763353 6.135432 9 48 0 1.790659 1.295051 -2.349576 10 8 0 5.453181 -1.127146 7.269347 11 1 0 3.893860 0.963099 6.303963 12 34 0 0.065747 -2.885242 2.509402 13 8 0 4.997090 0.843709 2.350223 14 34 0 -2.362378 1.288231 2.902625 15 8 0 5.348419 1.855204 4.360405 16 34 0 1.721980 1.040699 0.916096 17 8 0 5.916024 -1.016991 5.019731 18 34 0 -2.575381 -3.887836 -1.384585 19 1 0 6.032508 2.362703 3.864986 20 34 0 1.772822 -3.836635 -1.987838 21 1 0 6.719739 -1.536911 5.250355 22 48 0 1.971433 -3.344833 0.643782 23 16 0 1.985837 1.190827 4.076595 24 48 0 -2.265016 -3.413692 1.249113 25 34 0 -2.613035 3.857783 -1.165653 26 1 0 3.510042 -0.779376 3.779087 27 34 0 -4.856231 0.097765 -1.047533 28 34 0 4.257114 0.137668 -2.172584 29 1 0 3.016173 -0.557012 6.216509 30 34 0 1.949849 4.037742 -2.166647 31 48 0 -4.108527 -0.242156 1.516447 32 48 0 -1.801589 3.431411 1.368588 33 48 0 1.682172 3.751160 0.474883 34 48 0 4.183720 -0.281592 0.509265 35 48 0 -4.974288 -2.575414 -1.688064 36 48 0 4.044647 -2.510874 -2.834160 37 34 0 -4.422916 -2.665509 2.813556 38 34 0 4.486724 -2.813204 1.631499 39 48 0 -6.290097 -3.607285 1.199769 40 34 0 -7.228451 -3.920655 -1.149134 41 48 0 5.859271 -3.835530 -0.384158 42 34 0 6.274772 -4.013079 -2.888979 43 48 0 -0.502449 5.284696 -2.219431 44 34 0 0.208492 5.122574 2.308849 45 34 0 -0.585827 7.935308 -1.781634 46 48 0 -0.247470 7.104175 0.601888 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0098046 0.0093973 0.0066387 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5393.7976874379 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20280 LenP2D= 50833. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7544 S= 0.5022 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) = -1384.41395646 A.U. after 14 cycles Convg = 0.4570D-08 -V/T = 2.1930 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20280 LenP2D= 50833. 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 0.000786859 -0.000272366 0.000343467 2 6 0.000621495 -0.001811653 0.001619333 3 34 0.000166543 0.000416509 -0.000084231 4 6 -0.000043349 0.001317429 0.002688724 5 48 0.000072679 -0.000348724 0.000277638 6 6 0.001773481 0.000685037 -0.000553538 7 48 -0.000242793 -0.000572210 0.000287072 8 6 -0.000507156 0.000548910 -0.000409861 9 48 0.000201902 0.000219138 0.000407123 10 8 0.000769548 0.000321914 -0.001235580 11 1 -0.000034870 -0.000763719 0.000130677 12 34 0.000530576 0.000344728 0.000213141 13 8 -0.002021033 0.001687300 -0.003996570 14 34 -0.000299157 0.000668145 -0.000632396 15 8 -0.001336974 -0.001594220 0.001776750 16 34 0.001234778 0.000924652 -0.000772081 17 8 0.000805993 -0.000837655 -0.000189117 18 34 -0.000256462 -0.000244380 -0.000274019 19 1 0.000176303 0.000539791 -0.000383185 20 34 0.000019115 0.000457710 -0.000089503 21 1 -0.000139986 0.000460246 0.000299651 22 48 -0.000215081 -0.000013012 0.000033333 23 16 -0.001000884 0.000010913 0.001049140 24 48 0.000021612 -0.000022792 0.000059796 25 34 0.000284775 0.000159000 -0.000443629 26 1 -0.000331419 0.000015259 -0.000011543 27 34 0.000130776 -0.000092523 -0.000315336 28 34 -0.000305208 -0.000329775 0.000102760 29 1 -0.000154428 -0.000524722 -0.000686913 30 34 0.000493597 -0.000163538 0.000067891 31 48 -0.000500294 -0.000182460 -0.000036441 32 48 0.000549134 0.000142839 0.000210835 33 48 -0.001014452 0.000061409 -0.000195731 34 48 0.000959234 -0.001058797 0.001248181 35 48 0.000324116 0.000557344 -0.000025538 36 48 0.000140480 -0.000437138 -0.000305669 37 34 0.000144586 0.000100911 0.000357830 38 34 -0.000721997 -0.000029792 -0.000578771 39 48 -0.000031964 -0.000159229 0.000258660 40 34 -0.000074121 -0.000048357 -0.000157592 41 48 -0.000254734 0.000223810 0.000352775 42 34 0.000094859 0.000127135 -0.000106710 43 48 -0.000701988 -0.000286512 -0.000352481 44 34 -0.000436128 -0.000348859 -0.000304231 45 34 0.000088789 0.000086023 -0.000168639 46 48 0.000233251 0.000066282 0.000524531 ------------------------------------------------------------------- Cartesian Forces: Max 0.003996570 RMS 0.000736779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004145927 RMS 0.000610014 Search for a local minimum. Step number 35 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 34 35 DE= -4.46D-04 DEPred=-6.54D-04 R= 6.83D-01 SS= 1.41D+00 RLast= 2.35D-01 DXNew= 1.8413D+00 7.0455D-01 Trust test= 6.83D-01 RLast= 2.35D-01 DXMaxT set to 1.09D+00 ITU= 1 1 0 -1 1 0 1 1 0 -1 1 1 1 1 -1 1 0 -1 1 -1 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00241 0.00365 0.00507 0.00690 0.00774 Eigenvalues --- 0.00806 0.00977 0.01047 0.01111 0.01125 Eigenvalues --- 0.01184 0.01409 0.01434 0.01526 0.01568 Eigenvalues --- 0.01661 0.01943 0.02109 0.02195 0.02478 Eigenvalues --- 0.02770 0.02973 0.03265 0.03638 0.04030 Eigenvalues --- 0.04140 0.04360 0.04497 0.04614 0.04760 Eigenvalues --- 0.04921 0.04973 0.05122 0.05263 0.05402 Eigenvalues --- 0.05422 0.05699 0.05961 0.06390 0.06484 Eigenvalues --- 0.07009 0.07180 0.07330 0.07384 0.07524 Eigenvalues --- 0.07660 0.07710 0.08094 0.08140 0.08193 Eigenvalues --- 0.08253 0.08432 0.08459 0.08563 0.08661 Eigenvalues --- 0.08809 0.08841 0.08889 0.08920 0.09010 Eigenvalues --- 0.09054 0.09079 0.09178 0.09255 0.09329 Eigenvalues --- 0.09375 0.09412 0.09505 0.09621 0.09696 Eigenvalues --- 0.09712 0.09777 0.09859 0.09866 0.09979 Eigenvalues --- 0.10079 0.10186 0.10195 0.10283 0.10447 Eigenvalues --- 0.10580 0.10931 0.10999 0.11258 0.11502 Eigenvalues --- 0.11750 0.11879 0.12000 0.12169 0.12412 Eigenvalues --- 0.12598 0.12832 0.12994 0.13257 0.13515 Eigenvalues --- 0.13738 0.14041 0.14455 0.14577 0.14932 Eigenvalues --- 0.15086 0.15190 0.15680 0.16092 0.16193 Eigenvalues --- 0.16355 0.17282 0.17413 0.17639 0.18016 Eigenvalues --- 0.19758 0.21299 0.22797 0.24786 0.25250 Eigenvalues --- 0.25317 0.26910 0.27036 0.28954 0.29501 Eigenvalues --- 0.32611 0.36872 0.37262 0.37356 0.38414 Eigenvalues --- 0.40181 0.41791 0.55253 0.55711 0.64110 Eigenvalues --- 0.71023 1.70234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 RFO step: Lambda=-2.54885451D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.82588 0.17412 Iteration 1 RMS(Cart)= 0.03571618 RMS(Int)= 0.00049506 Iteration 2 RMS(Cart)= 0.00083913 RMS(Int)= 0.00003149 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00003148 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.14813 0.00008 -0.00179 0.00788 0.00608 5.15421 R2 5.15038 -0.00007 0.00010 -0.00242 -0.00230 5.14808 R3 5.38418 -0.00019 -0.00166 0.02376 0.02206 5.40624 R4 5.27725 0.00051 0.00041 -0.00726 -0.00685 5.27041 R5 2.85075 0.00231 -0.00110 0.01073 0.00963 2.86038 R6 2.38130 -0.00415 -0.00257 0.00292 0.00035 2.38165 R7 2.57011 -0.00025 0.00008 0.00481 0.00489 2.57500 R8 5.09687 -0.00023 -0.00090 0.00344 0.00256 5.09943 R9 5.10646 -0.00023 -0.00034 -0.00181 -0.00213 5.10433 R10 5.17866 -0.00036 -0.00062 -0.00251 -0.00315 5.17551 R11 2.90044 0.00283 0.00066 0.00405 0.00472 2.90516 R12 3.64995 0.00023 0.00120 -0.00442 -0.00322 3.64673 R13 2.06254 -0.00029 0.00013 -0.00220 -0.00207 2.06047 R14 5.11638 -0.00022 0.00003 -0.00247 -0.00243 5.11394 R15 5.09706 -0.00001 -0.00020 0.00010 -0.00006 5.09700 R16 2.87284 0.00111 -0.00010 0.00323 0.00312 2.87596 R17 2.07036 -0.00020 0.00004 -0.00084 -0.00080 2.06956 R18 2.07279 -0.00058 -0.00019 -0.00139 -0.00158 2.07121 R19 5.10526 0.00008 -0.00036 0.00202 0.00168 5.10694 R20 5.11158 0.00010 -0.00053 0.00157 0.00104 5.11262 R21 2.33254 0.00147 0.00111 -0.00077 0.00033 2.33287 R22 2.62488 0.00049 -0.00015 0.00110 0.00095 2.62583 R23 5.15942 0.00003 0.00015 -0.00005 0.00006 5.15949 R24 5.20315 -0.00014 -0.00084 0.00659 0.00576 5.20891 R25 5.11394 0.00015 -0.00044 0.00611 0.00570 5.11964 R26 5.10577 0.00005 -0.00090 0.00727 0.00635 5.11212 R27 5.11017 -0.00011 0.00105 -0.00581 -0.00474 5.10542 R28 5.09209 0.00008 0.00083 -0.00104 -0.00019 5.09190 R29 1.86210 -0.00057 -0.00053 0.00038 -0.00016 1.86194 R30 5.18999 0.00089 -0.00180 0.00879 0.00695 5.19694 R31 5.33630 0.00061 -0.00357 0.00954 0.00595 5.34225 R32 1.86065 -0.00052 -0.00008 -0.00112 -0.00120 1.85944 R33 5.09088 -0.00019 0.00014 -0.00030 -0.00016 5.09072 R34 5.19909 0.00020 0.00029 0.00187 0.00216 5.20124 R35 5.07304 0.00026 0.00018 0.00060 0.00076 5.07380 R36 5.22163 0.00019 0.00020 0.00091 0.00114 5.22277 R37 5.20444 0.00034 -0.00039 0.01172 0.01133 5.21577 R38 5.23143 0.00019 0.00007 0.00175 0.00181 5.23324 R39 5.09267 0.00011 0.00042 -0.00168 -0.00122 5.09145 R40 5.20999 0.00028 -0.00007 0.00354 0.00346 5.21345 R41 5.08775 -0.00011 0.00049 -0.00213 -0.00162 5.08613 R42 5.19936 0.00021 0.00034 0.00147 0.00180 5.20116 R43 5.13139 -0.00011 -0.00129 0.00233 0.00101 5.13240 R44 5.17440 0.00000 0.00089 0.00020 0.00109 5.17549 R45 5.04648 0.00033 -0.00111 0.00783 0.00672 5.05320 R46 5.19982 0.00001 0.00059 0.00002 0.00060 5.20042 R47 5.22808 0.00016 -0.00003 0.00189 0.00188 5.22996 R48 5.27249 0.00045 -0.00071 0.01035 0.00966 5.28215 R49 5.14615 0.00009 0.00064 -0.00252 -0.00188 5.14427 R50 5.26426 -0.00041 0.00083 -0.01987 -0.01906 5.24520 R51 6.30605 -0.00028 0.00123 -0.01411 -0.01289 6.29316 R52 5.06410 -0.00007 0.00008 -0.00182 -0.00174 5.06237 R53 6.28176 -0.00027 0.00082 -0.00686 -0.00602 6.27574 R54 5.08230 -0.00004 -0.00010 -0.00149 -0.00159 5.08071 R55 4.99174 -0.00015 -0.00031 0.00005 -0.00026 4.99148 R56 4.99685 -0.00007 -0.00040 0.00043 0.00004 4.99690 R57 4.81641 -0.00023 -0.00006 -0.00234 -0.00240 4.81401 R58 4.80982 -0.00006 0.00058 -0.00428 -0.00368 4.80614 R59 5.07924 -0.00004 -0.00013 -0.00100 -0.00111 5.07813 R60 6.36233 -0.00032 0.00075 -0.01127 -0.01057 6.35177 R61 5.01699 -0.00012 -0.00009 -0.00202 -0.00213 5.01486 R62 4.81285 -0.00023 0.00002 -0.00348 -0.00346 4.80939 A1 2.18999 0.00013 -0.00039 0.00303 0.00264 2.19263 A2 1.90931 -0.00036 0.00097 -0.00389 -0.00294 1.90636 A3 2.08902 0.00169 -0.00251 0.01564 0.01307 2.10210 A4 1.90836 0.00020 -0.00027 0.00524 0.00495 1.91331 A5 1.91020 -0.00209 0.00278 -0.01739 -0.01453 1.89567 A6 1.19533 0.00084 -0.00061 -0.00636 -0.00689 1.18844 A7 2.18813 0.00245 0.00129 0.00099 0.00225 2.19039 A8 1.98809 0.00072 -0.00142 0.00357 0.00213 1.99022 A9 2.10653 -0.00318 0.00015 -0.00495 -0.00482 2.10172 A10 1.80340 0.00019 0.00055 -0.00230 -0.00176 1.80165 A11 1.85705 -0.00018 0.00114 -0.00669 -0.00557 1.85148 A12 1.87380 -0.00015 0.00111 -0.00771 -0.00665 1.86715 A13 1.99651 -0.00079 -0.00178 0.00119 -0.00058 1.99593 A14 1.86419 -0.00088 -0.00074 -0.00321 -0.00396 1.86023 A15 1.88281 0.00148 0.00034 0.00143 0.00177 1.88458 A16 1.87449 0.00104 0.00136 0.00505 0.00642 1.88091 A17 1.94060 -0.00073 0.00089 -0.00358 -0.00269 1.93791 A18 1.90214 -0.00013 -0.00010 -0.00099 -0.00108 1.90106 A19 2.24302 -0.00024 -0.00014 -0.00043 -0.00059 2.24243 A20 2.14281 0.00016 -0.00003 0.00442 0.00437 2.14719 A21 1.89610 0.00007 0.00021 -0.00452 -0.00432 1.89178 A22 1.99867 0.00317 -0.00034 0.01185 0.01149 2.01017 A23 1.94033 -0.00137 -0.00090 -0.00712 -0.00799 1.93234 A24 1.90203 -0.00001 0.00107 0.00441 0.00545 1.90749 A25 1.88257 -0.00067 0.00075 -0.00865 -0.00788 1.87469 A26 1.87426 -0.00182 -0.00092 -0.00186 -0.00285 1.87141 A27 1.85993 0.00053 0.00038 0.00082 0.00120 1.86114 A28 2.15896 0.00027 -0.00017 0.00558 0.00544 2.16439 A29 2.23522 -0.00017 0.00005 -0.00148 -0.00144 2.23379 A30 1.88870 -0.00010 0.00013 -0.00428 -0.00420 1.88450 A31 2.18667 -0.00021 -0.00025 -0.00086 -0.00111 2.18556 A32 1.96133 0.00070 -0.00022 0.00332 0.00310 1.96443 A33 2.13518 -0.00048 0.00047 -0.00245 -0.00199 2.13319 A34 2.21338 0.00027 0.00000 -0.00069 -0.00072 2.21267 A35 2.09345 0.00009 0.00022 0.00449 0.00476 2.09821 A36 1.94521 -0.00034 0.00056 -0.00450 -0.00393 1.94128 A37 1.84318 0.00003 0.00121 -0.01021 -0.00904 1.83414 A38 1.76861 -0.00003 0.00095 -0.00493 -0.00397 1.76463 A39 1.82626 0.00012 0.00028 -0.00030 -0.00007 1.82619 A40 1.78670 -0.00013 0.00044 -0.00308 -0.00267 1.78404 A41 1.79703 -0.00024 0.00161 -0.01137 -0.00975 1.78727 A42 1.86782 -0.00020 0.00008 -0.00301 -0.00297 1.86485 A43 1.95849 0.00068 -0.00186 0.01131 0.00945 1.96794 A44 2.11415 0.00003 0.00054 -0.00184 -0.00126 2.11289 A45 2.02782 0.00070 -0.00086 0.01645 0.01551 2.04333 A46 2.03937 -0.00058 0.00214 -0.01155 -0.00937 2.03001 A47 1.95100 -0.00022 0.00035 -0.00173 -0.00137 1.94963 A48 1.71412 0.00017 -0.00071 0.00951 0.00881 1.72293 A49 1.95231 0.00015 0.00010 0.00014 0.00024 1.95256 A50 1.69545 -0.00004 -0.00020 0.00086 0.00064 1.69609 A51 1.64647 0.00013 -0.00030 0.00772 0.00738 1.65385 A52 1.98594 -0.00003 0.00008 -0.00017 -0.00013 1.98581 A53 1.72291 0.00011 -0.00012 0.00169 0.00157 1.72448 A54 2.28474 -0.00020 -0.00025 -0.00340 -0.00372 2.28102 A55 1.94241 0.00026 -0.00058 0.00754 0.00694 1.94935 A56 2.04261 -0.00005 0.00032 -0.00098 -0.00067 2.04194 A57 2.00068 0.00353 -0.00026 -0.00537 -0.00563 1.99505 A58 2.20164 -0.00001 -0.00029 0.00157 0.00126 2.20289 A59 1.93474 0.00008 -0.00025 0.00239 0.00213 1.93688 A60 2.10626 -0.00007 0.00044 -0.00404 -0.00357 2.10268 A61 1.67425 0.00016 -0.00037 0.00767 0.00731 1.68157 A62 1.96094 -0.00010 -0.00002 0.00141 0.00137 1.96231 A63 1.78320 0.00028 -0.00046 0.00250 0.00203 1.78523 A64 1.69536 0.00016 -0.00046 0.00867 0.00821 1.70357 A65 1.96046 0.00002 -0.00003 0.00100 0.00095 1.96141 A66 1.68198 0.00016 -0.00015 0.00214 0.00199 1.68397 A67 1.67605 -0.00006 0.00097 -0.00428 -0.00332 1.67273 A68 1.90104 -0.00010 -0.00001 0.00477 0.00474 1.90578 A69 1.65809 -0.00019 -0.00009 -0.00392 -0.00404 1.65405 A70 1.52380 0.00029 0.00005 0.01365 0.01371 1.53752 A71 1.98079 0.00017 -0.00005 0.00233 0.00225 1.98305 A72 1.54907 -0.00020 0.00033 -0.00018 0.00012 1.54919 A73 2.20936 0.00021 -0.00052 0.00406 0.00356 2.21292 A74 1.90579 0.00008 -0.00001 0.00125 0.00124 1.90704 A75 2.12414 -0.00030 0.00033 -0.00491 -0.00460 2.11954 A76 2.21245 0.00010 -0.00022 0.00120 0.00095 2.21340 A77 2.02659 0.00027 -0.00076 0.00601 0.00522 2.03180 A78 2.02410 -0.00035 0.00054 -0.00424 -0.00371 2.02038 A79 1.83731 0.00002 0.00136 -0.00658 -0.00524 1.83206 A80 1.97867 -0.00013 0.00008 -0.00216 -0.00209 1.97658 A81 2.30010 0.00019 -0.00050 0.00115 0.00062 2.30072 A82 1.66449 0.00047 0.00041 0.01274 0.01316 1.67765 A83 2.05141 -0.00059 0.00132 -0.01503 -0.01384 2.03757 A84 2.13560 0.00039 0.00016 0.00741 0.00763 2.14323 A85 1.98273 -0.00019 0.00032 -0.00559 -0.00527 1.97745 A86 1.67181 0.00012 -0.00009 0.00257 0.00249 1.67430 A87 2.06212 0.00015 -0.00026 0.00454 0.00428 2.06640 A88 1.68694 0.00003 -0.00020 0.00251 0.00231 1.68925 A89 2.06803 0.00007 -0.00025 0.00328 0.00304 2.07107 A90 2.04192 -0.00007 0.00010 -0.00534 -0.00525 2.03666 A91 1.60268 -0.00007 0.00034 0.00108 0.00142 1.60411 A92 2.00426 -0.00013 0.00032 0.00133 0.00167 2.00593 A93 1.73657 0.00001 -0.00035 0.00160 0.00125 1.73782 A94 2.07243 0.00016 -0.00040 0.00418 0.00378 2.07621 A95 1.45373 0.00004 0.00008 0.00053 0.00060 1.45433 A96 1.68040 0.00013 -0.00025 0.00311 0.00285 1.68325 A97 1.67719 0.00024 -0.00026 0.00380 0.00355 1.68073 A98 1.50235 -0.00005 0.00016 -0.00213 -0.00199 1.50036 A99 1.69718 -0.00013 0.00011 -0.00194 -0.00181 1.69537 A100 1.67170 -0.00026 -0.00011 -0.00259 -0.00274 1.66896 A101 1.71099 -0.00009 0.00013 -0.00110 -0.00098 1.71001 A102 2.62016 -0.00005 -0.00002 0.00055 0.00053 2.62069 A103 1.69552 0.00023 -0.00013 0.00285 0.00272 1.69824 A104 2.60977 0.00027 -0.00027 0.00367 0.00339 2.61317 A105 2.02682 -0.00025 0.00044 -0.00854 -0.00811 2.01872 A106 2.00908 -0.00004 -0.00018 0.00644 0.00625 2.01533 A107 1.58818 -0.00010 0.00061 -0.00137 -0.00074 1.58744 A108 2.06170 0.00031 -0.00035 0.00382 0.00348 2.06518 A109 1.73284 0.00024 -0.00089 0.00779 0.00689 1.73972 A110 1.42797 -0.00006 0.00023 -0.00002 0.00023 1.42820 A111 1.68304 0.00013 0.00019 -0.00049 -0.00028 1.68276 A112 1.60663 -0.00007 -0.00004 0.00196 0.00190 1.60853 A113 1.71977 0.00010 -0.00019 0.00177 0.00157 1.72134 A114 2.62219 0.00015 -0.00021 0.00227 0.00197 2.62416 D1 2.36935 0.00020 0.00013 0.00219 0.00228 2.37163 D2 0.46905 0.00006 -0.00091 0.00745 0.00652 0.47557 D3 0.04797 0.00018 -0.00024 -0.00502 -0.00525 0.04272 D4 -1.85233 0.00004 -0.00128 0.00024 -0.00102 -1.85334 D5 -1.27347 -0.00100 0.00056 0.00096 0.00156 -1.27190 D6 3.10943 -0.00113 -0.00048 0.00622 0.00579 3.11522 D7 -0.48391 -0.00016 0.00126 -0.01012 -0.00884 -0.49274 D8 -2.42077 0.00017 0.00050 -0.00219 -0.00168 -2.42245 D9 1.83783 -0.00035 0.00210 -0.00636 -0.00425 1.83358 D10 -0.09904 -0.00002 0.00133 0.00157 0.00291 -0.09613 D11 3.11625 0.00008 0.00207 -0.01645 -0.01436 3.10189 D12 1.17938 0.00041 0.00131 -0.00852 -0.00720 1.17218 D13 2.96582 -0.00010 -0.00291 0.00847 0.00552 2.97134 D14 -0.66016 0.00009 0.00178 0.01230 0.01418 -0.64598 D15 0.50726 -0.00013 -0.00304 0.00274 -0.00032 0.50694 D16 -3.11872 0.00006 0.00165 0.00657 0.00834 -3.11038 D17 -1.30684 0.00202 -0.00605 0.02533 0.01927 -1.28757 D18 1.35036 0.00221 -0.00136 0.02917 0.02793 1.37829 D19 0.28988 0.00086 0.00621 0.01337 0.01953 0.30941 D20 3.00357 0.00024 0.00599 0.01613 0.02207 3.02564 D21 -1.46815 0.00135 0.00463 0.02578 0.03050 -1.43765 D22 2.67430 -0.00011 -0.00748 -0.06811 -0.07558 2.59873 D23 -1.53742 0.00011 -0.00733 -0.06329 -0.07062 -1.60804 D24 0.50521 0.00025 -0.00766 -0.06538 -0.07303 0.43218 D25 -0.49877 -0.00089 -0.00664 -0.08223 -0.08887 -0.58764 D26 1.57269 -0.00066 -0.00649 -0.07741 -0.08391 1.48878 D27 -2.66787 -0.00052 -0.00681 -0.07950 -0.08632 -2.75419 D28 -3.11486 0.00026 -0.00146 0.01048 0.00900 -3.10587 D29 -0.00312 -0.00037 -0.00064 -0.00280 -0.00342 -0.00654 D30 0.52020 0.00026 -0.00041 0.00440 0.00401 0.52421 D31 -2.56139 0.00044 -0.00135 0.01729 0.01600 -2.54539 D32 2.49096 0.00010 0.00150 -0.00768 -0.00618 2.48477 D33 -0.59063 0.00028 0.00056 0.00522 0.00580 -0.58482 D34 2.55606 -0.00037 0.00126 -0.01493 -0.01368 2.54238 D35 -0.55598 -0.00025 0.00071 -0.00560 -0.00490 -0.56088 D36 0.59753 -0.00020 -0.00069 -0.00352 -0.00421 0.59333 D37 -2.51450 -0.00008 -0.00124 0.00582 0.00457 -2.50993 D38 0.68256 0.00007 -0.00329 0.01512 0.01178 0.69434 D39 -2.74822 0.00010 0.00049 0.01131 0.01174 -2.73648 D40 2.60430 0.00015 -0.00167 0.00627 0.00457 2.60887 D41 -0.82648 0.00017 0.00210 0.00246 0.00454 -0.82195 D42 -1.05976 -0.00118 -0.00386 -0.01767 -0.02151 -1.08127 D43 1.07932 -0.00078 -0.00382 -0.02591 -0.02973 1.04958 D44 3.12422 -0.00095 -0.00323 -0.02637 -0.02963 3.09459 D45 -3.12539 -0.00032 -0.00279 -0.01783 -0.02060 3.13720 D46 -0.98631 0.00008 -0.00276 -0.02606 -0.02882 -1.01513 D47 1.05860 -0.00009 -0.00216 -0.02653 -0.02872 1.02988 D48 1.07823 -0.00038 -0.00404 -0.01769 -0.02171 1.05652 D49 -3.06588 0.00002 -0.00401 -0.02593 -0.02993 -3.09581 D50 -1.02097 -0.00015 -0.00341 -0.02639 -0.02983 -1.05080 D51 2.09684 0.00295 0.00447 -0.00191 0.00257 2.09941 D52 -2.03704 0.00209 0.00270 0.00053 0.00323 -2.03381 D53 0.06704 0.00175 0.00451 -0.00137 0.00314 0.07018 D54 -1.68839 -0.00007 0.00022 -0.00221 -0.00200 -1.69039 D55 0.07688 0.00000 -0.00029 0.00293 0.00263 0.07951 D56 1.39996 -0.00022 0.00106 -0.01341 -0.01236 1.38760 D57 -3.11796 -0.00016 0.00055 -0.00828 -0.00773 -3.12568 D58 1.72980 -0.00012 0.00068 -0.00950 -0.00883 1.72097 D59 -0.04183 -0.00029 0.00094 -0.01493 -0.01399 -0.05582 D60 -1.36225 0.00004 -0.00009 0.00109 0.00100 -1.36124 D61 -3.13388 -0.00013 0.00017 -0.00434 -0.00416 -3.13803 D62 -3.02292 -0.00013 -0.01107 0.05826 0.04718 -2.97574 D63 0.12081 -0.00064 -0.01077 0.05415 0.04338 0.16419 D64 1.09018 -0.00004 -0.01024 0.06591 0.05569 1.14587 D65 -2.04927 -0.00055 -0.00993 0.06181 0.05189 -1.99738 D66 -0.90837 0.00058 -0.01059 0.07013 0.05953 -0.84884 D67 2.23537 0.00008 -0.01028 0.06602 0.05572 2.29109 D68 -1.70221 -0.00016 0.00020 -0.00149 -0.00127 -1.70348 D69 0.14391 0.00020 -0.00047 0.00509 0.00465 0.14856 D70 1.41488 -0.00026 0.00067 -0.00922 -0.00854 1.40635 D71 -3.02218 0.00010 -0.00001 -0.00264 -0.00262 -3.02480 D72 1.73325 0.00023 -0.00073 0.00630 0.00558 1.73883 D73 -0.01071 -0.00002 -0.00036 -0.00005 -0.00042 -0.01113 D74 -1.38245 0.00033 -0.00122 0.01435 0.01310 -1.36935 D75 -3.12642 0.00008 -0.00084 0.00799 0.00710 -3.11932 D76 -3.10724 0.00040 0.00348 -0.00497 -0.00149 -3.10873 D77 0.03643 -0.00008 0.00378 -0.00894 -0.00516 0.03126 D78 -1.78404 -0.00004 0.00337 -0.01782 -0.01440 -1.79844 D79 -0.08399 -0.00028 0.00362 -0.02283 -0.01922 -0.10321 D80 1.62627 -0.00011 -0.00010 -0.01550 -0.01555 1.61072 D81 -2.95686 -0.00035 0.00016 -0.02050 -0.02036 -2.97723 D82 1.82064 -0.00017 -0.00188 0.00402 0.00214 1.82278 D83 0.29402 -0.00007 -0.00227 -0.00159 -0.00387 0.29015 D84 -1.56877 -0.00007 0.00128 0.00110 0.00236 -1.56641 D85 -3.09540 0.00003 0.00089 -0.00452 -0.00364 -3.09904 D86 -1.70258 -0.00036 0.00171 -0.01882 -0.01706 -1.71964 D87 1.25474 -0.00028 -0.00155 0.00283 0.00133 1.25607 D88 0.15601 -0.00033 0.00329 -0.02798 -0.02462 0.13139 D89 3.11334 -0.00025 0.00003 -0.00632 -0.00623 3.10710 D90 1.75685 0.00013 -0.00005 -0.00141 -0.00144 1.75542 D91 -1.08144 0.00014 0.00025 -0.00042 -0.00015 -1.08159 D92 -0.15653 0.00007 -0.00178 0.01141 0.00969 -0.14684 D93 -2.99482 0.00008 -0.00148 0.01240 0.01098 -2.98385 D94 -1.73365 0.00022 -0.00018 0.00526 0.00506 -1.72858 D95 1.09503 0.00013 -0.00079 0.00562 0.00482 1.09985 D96 0.14949 -0.00016 0.00179 -0.00940 -0.00761 0.14187 D97 2.97816 -0.00025 0.00118 -0.00904 -0.00785 2.97031 D98 1.77466 -0.00005 -0.00132 0.00686 0.00554 1.78020 D99 -1.14317 -0.00009 0.00103 -0.00902 -0.00803 -1.15120 D100 -0.10120 0.00025 -0.00247 0.01573 0.01324 -0.08797 D101 -3.01903 0.00021 -0.00012 -0.00015 -0.00033 -3.01936 D102 -2.41249 0.00006 0.00175 0.00589 0.00762 -2.40488 D103 0.21439 0.00023 0.00287 -0.00394 -0.00108 0.21330 D104 1.21654 -0.00047 -0.00222 -0.00536 -0.00752 1.20901 D105 -2.43977 -0.00030 -0.00110 -0.01519 -0.01622 -2.45600 D106 2.44248 -0.00006 -0.00108 -0.01293 -0.01412 2.42836 D107 0.15712 -0.00058 -0.00238 -0.02348 -0.02585 0.13127 D108 -1.16225 0.00028 0.00301 -0.00692 -0.00399 -1.16624 D109 2.83558 -0.00025 0.00171 -0.01748 -0.01572 2.81986 D110 -0.51051 0.00010 0.00041 -0.00068 -0.00025 -0.51076 D111 2.30057 0.00012 -0.00004 -0.00063 -0.00065 2.29992 D112 -2.48978 -0.00008 0.00049 -0.00290 -0.00242 -2.49220 D113 0.32130 -0.00006 0.00004 -0.00285 -0.00282 0.31848 D114 -0.72879 -0.00014 0.00080 -0.00757 -0.00678 -0.73557 D115 -2.47183 -0.00020 0.00101 -0.01053 -0.00952 -2.48135 D116 3.01486 -0.00021 0.00117 -0.01207 -0.01091 3.00394 D117 1.04885 0.00006 -0.00005 0.00327 0.00323 1.05208 D118 -0.69419 0.00000 0.00016 0.00032 0.00049 -0.69370 D119 -1.49069 -0.00001 0.00032 -0.00123 -0.00090 -1.49159 D120 0.51969 0.00025 -0.00269 0.02568 0.02297 0.54266 D121 -2.42905 0.00015 0.00081 0.00232 0.00316 -2.42588 D122 2.52485 0.00027 -0.00268 0.02734 0.02461 2.54946 D123 -0.42389 0.00017 0.00082 0.00398 0.00481 -0.41908 D124 0.73974 0.00008 -0.00083 0.00510 0.00421 0.74395 D125 2.51346 0.00004 -0.00104 0.00675 0.00565 2.51911 D126 -2.99285 0.00008 -0.00094 0.00690 0.00590 -2.98694 D127 -0.98279 -0.00011 -0.00046 -0.00426 -0.00473 -0.98753 D128 0.79093 -0.00015 -0.00066 -0.00262 -0.00330 0.78763 D129 1.56781 -0.00011 -0.00056 -0.00247 -0.00304 1.56476 D130 -1.64792 -0.00038 0.00209 -0.02228 -0.02028 -1.66821 D131 2.97126 -0.00012 0.00218 -0.01952 -0.01738 2.95388 D132 1.33757 -0.00033 -0.00073 -0.00438 -0.00515 1.33242 D133 -0.32643 -0.00008 -0.00063 -0.00161 -0.00225 -0.32868 D134 1.56101 -0.00021 -0.00018 -0.00245 -0.00263 1.55838 D135 -3.05661 0.00003 -0.00041 0.00112 0.00072 -3.05590 D136 -1.29633 -0.00021 0.00024 -0.00256 -0.00232 -1.29865 D137 0.36923 0.00002 0.00001 0.00100 0.00103 0.37026 D138 -0.58180 -0.00020 0.00177 -0.01324 -0.01145 -0.59325 D139 2.33630 -0.00009 -0.00073 0.00376 0.00304 2.33933 D140 -2.57894 -0.00020 0.00199 -0.01742 -0.01542 -2.59437 D141 0.33916 -0.00009 -0.00051 -0.00042 -0.00094 0.33822 D142 -0.74393 -0.00005 0.00056 -0.00425 -0.00372 -0.74765 D143 3.02467 -0.00019 0.00082 -0.00825 -0.00744 3.01723 D144 -2.50411 -0.00024 0.00120 -0.01133 -0.01014 -2.51425 D145 1.03120 0.00023 -0.00008 0.00596 0.00587 1.03707 D146 -1.48338 0.00008 0.00018 0.00196 0.00216 -1.48123 D147 -0.72898 0.00003 0.00056 -0.00112 -0.00055 -0.72953 D148 0.50086 0.00005 -0.00063 0.00256 0.00191 0.50278 D149 -2.29198 0.00007 0.00013 0.00089 0.00100 -2.29099 D150 2.48230 0.00012 -0.00077 0.00550 0.00474 2.48704 D151 -0.31054 0.00015 -0.00001 0.00384 0.00382 -0.30672 D152 0.70117 0.00011 -0.00055 0.00659 0.00605 0.70722 D153 2.43446 0.00022 -0.00069 0.00953 0.00885 2.44331 D154 -3.04467 0.00020 -0.00093 0.01156 0.01064 -3.03402 D155 -1.05162 -0.00014 0.00003 -0.00405 -0.00403 -1.05565 D156 0.68166 -0.00003 -0.00011 -0.00111 -0.00122 0.68044 D157 1.48572 -0.00005 -0.00035 0.00092 0.00057 1.48629 D158 -0.08504 0.00003 -0.00154 0.00483 0.00333 -0.08171 D159 2.14091 -0.00010 0.00069 0.00043 0.00114 2.14205 D160 -1.99911 0.00016 -0.00164 0.00112 -0.00048 -1.99959 D161 0.22684 0.00003 0.00058 -0.00328 -0.00267 0.22417 D162 -0.65847 0.00018 -0.00123 0.01099 0.00977 -0.64870 D163 -2.35107 0.00027 -0.00146 0.01013 0.00870 -2.34238 D164 3.09781 0.00028 -0.00138 0.01028 0.00892 3.10673 D165 1.05428 0.00003 -0.00023 0.00568 0.00541 1.05970 D166 -0.63831 0.00012 -0.00046 0.00482 0.00433 -0.63398 D167 -1.47262 0.00013 -0.00039 0.00497 0.00456 -1.46806 D168 0.09608 0.00002 0.00105 -0.00121 -0.00016 0.09592 D169 -2.39441 -0.00004 -0.00081 0.01353 0.01272 -2.38169 D170 2.07857 0.00018 0.00098 0.00053 0.00152 2.08009 D171 -0.41192 0.00013 -0.00089 0.01528 0.01440 -0.39752 D172 0.53116 0.00008 0.00076 0.00368 0.00446 0.53561 D173 3.02624 0.00009 0.00056 0.00858 0.00914 3.03537 D174 2.20192 0.00004 0.00108 0.00427 0.00534 2.20726 D175 -0.97893 -0.00014 0.00055 -0.01103 -0.01047 -0.98939 D176 1.51615 -0.00013 0.00036 -0.00613 -0.00579 1.51037 D177 0.69184 -0.00018 0.00088 -0.01044 -0.00958 0.68226 D178 -1.54702 -0.00003 0.00039 -0.00091 -0.00054 -1.54756 D179 3.06701 -0.00014 0.00060 -0.00369 -0.00311 3.06390 D180 1.29979 -0.00001 -0.00036 0.00126 0.00089 1.30068 D181 -0.36937 -0.00012 -0.00015 -0.00152 -0.00167 -0.37104 D182 1.74967 0.00022 -0.00197 0.01294 0.01100 1.76067 D183 -2.94250 0.00012 -0.00201 0.01500 0.01300 -2.92951 D184 -1.19287 0.00013 0.00021 -0.00174 -0.00151 -1.19438 D185 0.39814 0.00004 0.00016 0.00032 0.00049 0.39863 D186 -1.01791 0.00010 -0.00204 0.00872 0.00668 -1.01123 D187 -2.69700 -0.00004 -0.00224 0.00949 0.00723 -2.68977 D188 1.43319 0.00021 0.00026 -0.00798 -0.00774 1.42545 D189 -0.24590 0.00008 0.00005 -0.00721 -0.00719 -0.25309 D190 0.79022 0.00043 0.00175 0.01231 0.01386 0.80408 D191 2.48136 0.00031 0.00188 0.01030 0.01201 2.49337 D192 -1.25327 -0.00006 -0.00032 0.00125 0.00089 -1.25239 D193 0.43787 -0.00018 -0.00019 -0.00076 -0.00096 0.43691 D194 1.00546 -0.00005 0.00006 -0.00178 -0.00171 1.00375 D195 -0.99547 0.00012 -0.00021 0.00306 0.00285 -0.99262 D196 -1.06705 0.00001 0.00033 0.00094 0.00128 -1.06577 D197 0.98824 -0.00007 0.00045 -0.00409 -0.00363 0.98461 D198 -0.73806 0.00001 0.00008 -0.00066 -0.00058 -0.73865 D199 -0.75111 -0.00006 0.00030 -0.00303 -0.00273 -0.75384 D200 0.72611 0.00008 0.00011 0.00055 0.00066 0.72677 D201 0.71306 0.00001 0.00033 -0.00182 -0.00149 0.71157 D202 0.77728 0.00009 0.00003 0.00045 0.00048 0.77776 D203 0.86590 -0.00008 -0.00036 0.00083 0.00045 0.86635 D204 -0.73706 0.00018 -0.00013 0.00310 0.00299 -0.73406 D205 -0.64844 0.00002 -0.00052 0.00348 0.00296 -0.64547 D206 1.03693 -0.00010 -0.00047 0.00142 0.00095 1.03787 D207 -0.99967 0.00015 -0.00094 0.00959 0.00865 -0.99102 D208 -0.80496 -0.00011 0.00042 -0.00261 -0.00218 -0.80714 D209 -0.88977 -0.00005 0.00257 -0.02187 -0.01931 -0.90908 D210 0.62610 -0.00018 0.00066 -0.00242 -0.00176 0.62434 D211 0.54128 -0.00012 0.00280 -0.02168 -0.01888 0.52240 Item Value Threshold Converged? Maximum Force 0.004146 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.303368 0.001800 NO RMS Displacement 0.035788 0.001200 NO Predicted change in Energy=-4.442128D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.164730 1.822294 -4.020402 2 6 0 -5.191172 -1.902093 -7.131409 3 34 0 -4.806196 -0.833642 1.396963 4 6 0 -4.381005 -0.624014 -7.167169 5 48 0 -2.235243 -0.369071 0.721474 6 6 0 -4.085514 -0.099974 -8.581911 7 48 0 -5.949679 1.604770 1.190791 8 6 0 -3.259142 -1.030822 -9.457576 9 48 0 -5.850274 -2.378833 -0.608805 10 8 0 -2.775497 -0.734172 -10.553972 11 1 0 -5.016223 0.113912 -9.118024 12 34 0 -1.468412 1.575127 -3.691774 13 8 0 -5.107946 -2.796888 -6.247778 14 34 0 -5.696065 3.872243 -3.085388 15 8 0 -6.103046 -2.009415 -8.138251 16 34 0 -5.421332 -0.673378 -3.406332 17 8 0 -3.091443 -2.287759 -8.889439 18 34 0 -0.785916 1.890409 1.064445 19 1 0 -6.641510 -2.832401 -8.078615 20 34 0 -0.717632 -2.160144 -0.606641 21 1 0 -2.531033 -2.869339 -9.451500 22 48 0 -1.075808 -1.017221 -3.009624 23 16 0 -5.423981 0.715107 -6.249040 24 48 0 -1.095419 2.950840 -1.392534 25 34 0 -8.492252 2.017796 0.373410 26 1 0 -3.458006 -0.795003 -6.612460 27 34 0 -4.819114 4.018654 1.654046 28 34 0 -4.602478 -4.428436 -1.911334 29 1 0 -3.539729 0.847808 -8.510315 30 34 0 -8.570269 -2.422790 -1.053378 31 48 0 -4.312356 4.672207 -0.907213 32 48 0 -7.891556 2.592632 -2.189377 33 48 0 -8.155901 -0.869857 -3.190473 34 48 0 -4.052522 -3.025715 -4.171048 35 48 0 -2.191826 3.810444 2.447366 36 48 0 -1.994270 -4.563882 -1.086922 37 34 0 -1.828339 5.604230 -1.694915 38 34 0 -1.476255 -2.708160 -5.153997 39 48 0 -1.046022 6.402419 0.698359 40 34 0 -0.901408 6.029282 3.214195 41 48 0 -0.500164 -4.895698 -4.034198 42 34 0 -0.417942 -6.507949 -2.068933 43 48 0 -9.914816 -0.333408 0.129777 44 34 0 -9.467767 1.326922 -4.119829 45 34 0 -12.536853 -0.049546 -0.385528 46 48 0 -11.554937 0.870515 -2.545725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.960143 0.000000 3 Se 6.067398 8.603658 0.000000 4 C 3.991659 1.513650 8.577243 0.000000 5 Cd 5.568697 8.529681 2.698503 8.179241 0.000000 6 C 4.950632 2.563995 10.031729 1.537345 9.489409 7 Cd 5.512703 9.062696 2.701095 8.791116 4.232416 8 C 6.206708 3.146888 10.966006 2.582641 10.251797 9 Cd 5.668291 6.573132 2.738762 6.946242 4.344794 10 O 7.152135 4.348961 12.122644 3.749697 11.294284 11 H 5.443286 2.835758 10.559684 2.180338 10.236349 12 Se 2.727492 6.146633 6.545091 5.039622 4.883102 13 O 5.214183 1.260312 7.898573 2.468826 7.919419 14 Se 2.724248 7.068817 6.559626 6.213425 6.667700 15 O 5.949433 1.362630 9.694564 2.414075 9.805374 16 Se 2.860858 3.929239 4.845175 3.902385 5.223270 17 O 6.461579 2.765551 10.529241 2.719786 9.837890 18 Se 6.105464 10.047955 4.867616 9.327725 2.706183 19 H 6.653550 1.966253 9.856470 3.289010 10.145183 20 Se 6.276628 7.915286 4.742404 7.669454 2.697216 21 H 7.360517 3.659880 11.269853 3.698925 10.479896 22 Cd 4.315780 5.891379 5.776462 5.325798 3.960489 23 S 2.788979 2.771735 7.825704 1.929768 7.741547 24 Cd 4.195233 8.559256 5.989447 7.544606 4.097565 25 Se 6.170190 9.087627 4.771306 8.985646 6.705851 26 H 3.750796 2.121043 8.122190 1.090352 7.447358 27 Se 6.119769 10.600845 4.859119 9.977983 5.176699 28 Se 6.611462 5.829079 4.889670 6.492032 5.386458 29 H 4.636763 3.491504 10.128444 2.162879 9.402574 30 Se 6.799467 6.973657 4.764222 7.626530 6.892055 31 Cd 4.223239 9.095844 5.988947 8.200105 5.690475 32 Cd 4.223187 7.205437 5.841287 6.888338 7.017023 33 Cd 4.885275 5.038463 5.680353 5.488569 7.113952 34 Cd 4.851647 3.364935 6.031249 3.853934 5.856367 35 Cd 7.048199 11.549117 5.431926 10.811855 4.522049 36 Cd 7.355233 7.337652 5.290681 7.628137 4.574364 37 Se 5.016936 9.859463 7.737799 8.674831 6.456378 38 Se 5.388688 4.284917 7.584024 4.102938 6.369346 39 Cd 7.278089 12.143001 8.184592 11.061618 6.875162 40 Se 8.982617 13.723714 8.102434 12.811973 6.995119 41 Cd 7.652494 6.368669 8.033662 6.566866 6.790970 42 Se 9.340215 8.344238 7.966616 8.736050 6.983895 43 Cd 7.411783 8.803319 5.287153 9.162583 7.702417 44 Se 5.327052 6.146984 7.538785 6.242401 8.867018 45 Se 9.317111 10.143859 7.972148 10.622548 10.365845 46 Cd 7.595770 8.319457 7.999653 8.663525 9.953284 6 7 8 9 10 6 C 0.000000 7 Cd 10.093908 0.000000 8 C 1.521893 11.294825 0.000000 9 Cd 8.478089 4.372359 9.318361 0.000000 10 O 2.450995 12.388929 1.234503 10.538763 0.000000 11 H 1.095163 10.457805 2.124392 8.905966 2.793214 12 Se 5.793844 6.627373 6.575877 6.658770 7.357384 13 O 3.710375 8.684206 4.103640 5.702968 5.313983 14 Se 6.970233 4.846799 8.401394 6.725563 9.248164 15 O 2.813047 10.005843 3.284213 7.542740 4.305175 16 Se 5.375855 5.157776 6.435867 3.304350 7.621870 17 O 2.422634 11.177314 1.389530 8.728594 2.298722 18 Se 10.387548 5.173201 11.196578 6.831831 12.076195 19 H 3.775259 10.299952 4.072792 7.525280 5.047377 20 Se 8.898981 6.691761 9.277591 5.137299 10.257563 21 H 3.292716 12.040065 1.977454 9.457865 2.415397 22 Cd 6.399223 6.947873 6.807586 5.514839 7.738621 23 S 2.810363 7.511254 4.246116 6.447204 5.258072 24 Cd 8.362732 5.661212 9.250959 7.185284 10.016683 25 Se 10.203041 2.702476 11.546765 5.222560 12.635754 26 H 2.180727 8.535694 2.861791 6.653971 4.000630 27 Se 11.057851 2.705479 12.304425 6.863791 13.259014 28 Se 7.968653 6.916481 8.384158 2.730284 9.575001 29 H 1.096037 10.024586 2.122565 8.842154 2.695041 30 Se 9.065722 5.303304 10.038735 2.756438 11.255759 31 Cd 9.040252 4.060987 10.331627 7.222978 11.164715 32 Cd 7.912053 4.021479 9.349621 5.601831 10.354137 33 Cd 6.799145 5.494240 7.954919 3.775968 9.120761 34 Cd 5.293086 7.334161 5.705824 4.042270 6.900991 35 Cd 11.854213 4.534913 12.895917 7.812271 13.785101 36 Cd 8.970766 7.673689 9.173346 4.457780 10.242169 37 Se 9.222987 6.427163 10.311645 9.004715 10.934137 38 Se 5.036016 8.880835 4.951055 6.316587 5.894437 39 Cd 11.732137 6.877919 12.778654 10.094548 13.436405 40 Se 13.669470 7.011099 14.696182 10.478693 15.453768 41 Cd 7.519003 9.962621 7.208485 6.833126 8.062437 42 Se 9.845411 10.346117 9.626183 6.977952 10.530454 43 Cd 10.484692 4.539229 11.691951 4.609747 12.855855 44 Se 7.135464 6.376271 8.520418 6.256690 9.509615 45 Se 11.773206 6.972260 13.013105 7.084192 14.112054 46 Cd 9.652444 6.776401 10.963986 6.844933 11.991064 11 12 13 14 15 11 H 0.000000 12 Se 6.645773 0.000000 13 O 4.088946 6.236496 0.000000 14 Se 7.140024 4.849483 7.404317 0.000000 15 O 2.578693 7.355265 2.276889 7.764725 0.000000 16 Se 5.779911 4.556624 3.561084 4.565211 4.963949 17 O 3.086268 6.676214 3.362123 8.855320 3.116330 18 Se 11.168443 4.815270 9.701510 6.727432 11.321224 19 H 3.521745 8.088981 2.388523 8.412992 0.985295 20 Se 9.802696 4.902445 7.176540 8.204796 9.260159 21 H 3.897070 7.352339 4.112123 9.797639 3.901714 22 Cd 7.356554 2.709195 5.469094 6.727508 7.249854 23 S 2.959523 4.788086 3.526186 4.477748 3.384268 24 Cd 9.116143 2.705220 8.527025 4.988054 9.756288 25 Se 10.285663 8.127484 8.858602 4.818809 9.714685 26 H 3.087397 4.255162 2.619701 6.263572 3.286194 27 Se 11.459641 6.765783 10.439055 4.822107 11.570444 28 Se 8.528804 7.002507 4.660708 8.454325 6.846741 29 H 1.757255 5.295063 4.567514 6.574711 3.856520 30 Se 9.170857 8.566262 6.253753 7.212320 7.513554 31 Cd 9.417586 5.043184 9.216398 2.701673 10.006926 32 Cd 7.900491 6.674525 7.298359 2.694517 7.730893 33 Cd 6.779473 7.138050 4.727642 5.343159 5.476615 34 Cd 5.937891 5.298591 2.340746 7.173682 4.579980 35 Cd 12.465946 6.573356 11.303368 6.549417 12.697389 36 Cd 9.773053 6.689486 6.281058 9.426842 8.551525 37 Se 9.767740 4.511171 10.102631 4.460100 10.851603 38 Se 6.017389 4.526004 3.793865 8.086263 5.549884 39 Cd 12.315405 6.538687 12.221918 6.507029 13.206745 40 Se 14.283100 8.237317 13.606071 8.205260 14.851118 41 Cd 8.446080 6.551820 5.525993 10.235938 7.521049 42 Se 10.709011 8.311030 7.295948 11.689318 9.454832 43 Cd 10.474643 9.465120 8.357509 6.769243 9.257369 44 Se 6.802176 8.014643 6.367261 4.666312 6.212906 45 Se 11.525758 11.665385 9.854062 8.334631 10.263512 46 Cd 9.301739 10.175848 8.289677 6.605149 8.324269 16 17 18 19 20 16 Se 0.000000 17 O 6.172445 0.000000 18 Se 6.931662 11.038675 0.000000 19 H 5.289654 3.681990 11.840121 0.000000 20 Se 5.672172 8.617192 4.382257 9.559009 0.000000 21 H 7.051250 0.983975 11.674148 4.333843 9.056650 22 Cd 4.377120 6.344232 5.013620 7.743810 2.684937 23 S 3.163682 4.629217 8.739567 4.173073 7.890086 24 Cd 5.991983 9.361123 2.693891 10.435932 5.184835 25 Se 5.564118 11.554519 7.738305 9.918990 8.880337 26 H 3.761475 2.747239 8.560746 4.054047 6.741151 27 Se 6.927139 12.406481 4.598233 12.040879 7.753090 28 Se 4.123833 7.453837 7.959222 6.688821 4.683951 29 H 5.648458 3.190059 10.017312 4.832323 8.915160 30 Se 4.302632 9.562407 9.147952 7.296701 7.869718 31 Cd 6.004224 10.660567 4.905264 10.638285 7.726151 32 Cd 4.271980 9.578629 7.846694 8.104118 8.749807 33 Cd 2.750104 7.754831 8.946512 5.480775 7.979278 34 Cd 2.826998 4.871495 7.889827 4.691408 4.957388 35 Cd 8.049854 12.904284 2.752379 13.218296 6.866450 36 Cd 5.679827 8.201451 6.909875 8.571968 2.763771 37 Se 7.432826 10.753609 4.742697 11.623037 7.918555 38 Se 4.770566 4.091344 7.764820 5.937060 4.642658 39 Cd 9.276784 13.100718 4.534303 13.914979 8.667662 40 Se 10.449246 14.848144 4.665301 15.459811 9.038765 41 Cd 6.514606 6.090110 8.492883 7.637449 4.390751 42 Se 7.801588 8.454402 8.971393 9.399932 4.596903 43 Cd 5.728093 11.477115 9.442235 9.183529 9.405715 44 Se 4.569892 8.744861 10.127623 6.399975 10.053207 45 Se 7.755326 12.905111 11.997933 10.083796 12.008227 46 Cd 6.383210 11.038484 11.403742 8.274432 11.418937 21 22 23 24 25 21 H 0.000000 22 Cd 6.858993 0.000000 23 S 5.610094 5.692221 0.000000 24 Cd 10.044023 4.284959 6.878997 0.000000 25 Se 12.487956 8.698268 7.414049 7.661740 0.000000 26 H 3.636248 4.324890 2.505507 6.845494 9.058578 27 Se 13.266986 7.818068 8.587086 4.928264 4.374403 28 Se 7.973442 5.027925 6.778392 8.186717 7.867928 29 H 3.964906 6.309267 2.946418 7.814103 10.238013 30 Se 10.353754 7.872069 6.836697 9.212183 4.664827 31 Cd 11.534855 6.874952 6.740138 3.680670 5.114432 32 Cd 10.550202 7.756176 5.108316 6.852062 2.694280 33 Cd 8.650869 7.083936 4.396627 8.226830 4.599231 34 Cd 5.497504 3.774093 4.493629 7.223836 8.111738 35 Cd 13.649819 7.370928 9.780358 4.084833 6.870971 36 Cd 8.551360 4.137531 8.141137 7.574456 9.363483 37 Se 11.509116 6.792523 7.587635 2.769311 7.845266 38 Se 4.427986 2.760067 5.338766 6.805728 10.105004 39 Cd 13.827161 8.294642 9.988913 4.035799 8.647360 40 Se 15.564734 9.403166 11.757845 5.544041 9.043395 41 Cd 6.130067 4.052617 7.786568 8.300656 11.449754 42 Se 8.497466 5.609437 9.731715 9.507113 11.993658 43 Cd 12.359291 9.404866 7.871232 9.533388 2.758841 44 Se 9.703277 8.783651 4.610863 8.953852 4.649531 45 Se 13.793459 11.797366 9.249780 11.871091 4.605290 46 Cd 11.962737 10.657903 7.164308 10.726562 4.383793 26 27 28 29 30 26 H 0.000000 27 Se 9.662247 0.000000 28 Se 6.050804 9.171270 0.000000 29 H 2.511446 10.724054 8.515559 0.000000 30 Se 7.725821 7.930543 4.527921 9.571262 0.000000 31 Cd 7.947965 2.691464 9.160466 8.545768 8.275879 32 Cd 7.120120 5.123021 7.758269 7.870011 5.187062 33 Cd 5.812557 7.648598 5.189075 7.249837 2.674038 34 Cd 3.360061 9.172923 2.715951 5.839210 5.522085 35 Cd 10.241767 2.752335 9.627495 11.430872 9.580864 36 Cd 6.846791 9.442064 2.738750 9.315664 6.915863 37 Se 8.233362 4.761756 10.411391 8.485404 10.502297 38 Se 3.116829 10.137761 4.821565 5.307326 8.198875 39 Cd 10.538910 4.564197 11.694712 11.039563 11.728904 40 Se 12.233977 4.671735 12.220182 13.087114 12.184463 41 Cd 5.675559 11.422571 4.642614 7.890656 8.951377 42 Se 7.907173 12.001678 4.675421 10.263729 9.174983 43 Cd 9.346723 6.872410 7.011157 10.802231 2.751941 44 Se 6.843463 7.886256 7.853192 7.392398 4.926355 45 Se 11.034303 8.959555 9.190053 12.155890 4.670343 46 Cd 9.212631 8.539331 8.764589 9.991016 4.688412 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.333503 0.000000 33 Cd 7.120435 3.613987 0.000000 34 Cd 8.365294 7.087385 4.737824 0.000000 35 Cd 4.061094 7.447776 9.447785 9.695291 0.000000 36 Cd 9.524241 9.338581 7.485750 4.014249 9.091730 37 Se 2.767577 6.787990 9.175431 9.249550 4.528607 38 Se 8.974880 8.834221 7.200865 2.775641 10.039171 39 Cd 4.029942 8.349540 10.888498 11.029047 3.330199 40 Se 5.519259 9.480049 11.884678 12.102244 2.678890 41 Cd 10.763627 10.682282 8.690776 4.016816 10.984958 42 Se 11.895880 11.776672 9.639603 5.454816 11.402318 43 Cd 7.584134 4.246619 3.795474 7.753200 9.065721 44 Se 6.934702 2.795194 2.722229 6.947873 10.111145 45 Se 9.497866 5.640369 5.266248 9.755595 11.399316 46 Cd 8.342216 4.063623 3.872730 8.608630 11.010994 36 37 38 39 40 36 Cd 0.000000 37 Se 10.187625 0.000000 38 Se 4.500350 9.010274 0.000000 39 Cd 11.151061 2.641379 10.836874 0.000000 40 Se 11.485168 5.013903 12.111977 2.547464 0.000000 41 Cd 3.320977 10.839040 2.644244 12.261424 13.116989 42 Se 2.688597 12.199754 5.007599 13.218548 13.613499 43 Cd 9.061585 10.196870 10.235577 11.151240 11.455959 44 Se 9.987655 9.084956 9.011973 10.949949 12.218126 45 Se 11.489876 12.179982 12.334641 13.222778 13.612265 46 Cd 11.093563 10.850744 11.008626 12.311106 13.163862 41 42 43 44 45 41 Cd 0.000000 42 Se 2.543301 0.000000 43 Cd 11.260056 11.539060 0.000000 44 Se 10.915413 12.144575 4.584289 0.000000 45 Se 13.478868 13.835203 2.687228 5.025830 0.000000 46 Cd 12.556782 13.367937 3.361211 2.653751 2.545020 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.090478 -0.164546 2.782517 2 6 0 4.689128 0.923831 3.540027 3 34 0 -0.512388 0.105302 -3.264176 4 6 0 3.603722 0.153378 4.260743 5 48 0 -0.568194 -2.410831 -2.290587 6 6 0 3.860940 -0.049631 5.762760 7 48 0 -2.521547 1.326993 -1.935015 8 6 0 5.107783 -0.853135 6.103233 9 48 0 1.827576 1.212861 -2.370477 10 8 0 5.402535 -1.267731 7.228057 11 1 0 3.942249 0.914589 6.275645 12 34 0 -0.033956 -2.880684 2.540409 13 8 0 5.020134 0.767257 2.334080 14 34 0 -2.337163 1.371086 2.908075 15 8 0 5.284499 1.885787 4.299589 16 34 0 1.756855 0.985474 0.925281 17 8 0 5.910572 -1.087104 4.993466 18 34 0 -2.690771 -3.812043 -1.366089 19 1 0 5.965005 2.396652 3.802866 20 34 0 1.651712 -3.904011 -1.947942 21 1 0 6.697209 -1.632327 5.221808 22 48 0 1.867481 -3.383207 0.677148 23 16 0 1.981787 1.182339 4.074811 24 48 0 -2.376417 -3.339217 1.267287 25 34 0 -2.475927 3.921003 -1.178438 26 1 0 3.475954 -0.802944 3.752816 27 34 0 -4.838929 0.241766 -1.056584 28 34 0 4.257534 -0.019738 -2.195962 29 1 0 3.006664 -0.571414 6.209139 30 34 0 2.080994 3.950694 -2.175534 31 48 0 -4.117997 -0.105983 1.513106 32 48 0 -1.685871 3.477344 1.358908 33 48 0 1.810862 3.697553 0.472754 34 48 0 4.179238 -0.405790 0.491271 35 48 0 -5.049417 -2.429681 -1.684606 36 48 0 3.968449 -2.671772 -2.815553 37 34 0 -4.522128 -2.515977 2.812370 38 34 0 4.404865 -2.914646 1.656997 39 48 0 -6.411020 -3.404558 1.193914 40 34 0 -7.349915 -3.696526 -1.156151 41 48 0 5.738205 -4.011917 -0.345560 42 34 0 6.147243 -4.246751 -2.844744 43 48 0 -0.323762 5.287492 -2.232999 44 34 0 0.373050 5.119853 2.294921 45 34 0 -0.318170 7.940699 -1.806787 46 48 0 -0.027646 7.104396 0.579281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0098092 0.0093966 0.0066402 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5394.0970781948 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20297 LenP2D= 50904. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7544 S= 0.5022 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) = -1384.41429149 A.U. after 14 cycles Convg = 0.4412D-08 -V/T = 2.1931 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20297 LenP2D= 50904. 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 0.001054732 -0.000683519 0.000250809 2 6 -0.000423035 -0.002315667 0.002053470 3 34 0.000268633 0.000333277 -0.000133912 4 6 -0.000345485 -0.001153994 0.000703368 5 48 0.000006530 -0.000257825 0.000032230 6 6 0.000410305 -0.000127970 -0.001244174 7 48 -0.000271430 -0.000266022 0.000084839 8 6 0.000578622 0.000242058 0.001375738 9 48 -0.000317911 0.000287363 0.000014140 10 8 0.000269091 0.000510704 -0.001254129 11 1 -0.000669750 -0.000015920 0.000018548 12 34 0.000089541 0.000101011 0.000478968 13 8 -0.000650923 0.002730900 -0.001927865 14 34 -0.000510812 0.000448876 -0.000740685 15 8 0.001124235 -0.000154310 0.000358179 16 34 0.001098622 0.000998405 -0.000033991 17 8 -0.001049473 0.000134718 0.000423838 18 34 -0.000150294 -0.000058515 -0.000070914 19 1 0.001033455 0.000511534 0.000469335 20 34 -0.000047519 0.000250437 -0.000121170 21 1 0.000182635 -0.000013660 -0.000046146 22 48 -0.000114919 0.000258361 -0.000177038 23 16 -0.000691790 0.000125478 0.000648299 24 48 -0.000075312 -0.000156029 -0.000107459 25 34 0.000184402 0.000027016 -0.000349589 26 1 0.000061337 -0.000444368 0.000245017 27 34 0.000139453 -0.000098418 -0.000132656 28 34 -0.000364643 -0.000091430 -0.000192660 29 1 -0.000032900 -0.000319880 -0.000259765 30 34 0.000639878 -0.000077161 -0.000111723 31 48 -0.000309486 -0.000121762 0.000181237 32 48 0.000347305 0.000079979 0.000060270 33 48 -0.000476310 -0.000093995 0.000474031 34 48 -0.000505005 -0.000652847 -0.000622861 35 48 0.000167787 0.000295707 -0.000030684 36 48 0.000090663 -0.000261438 -0.000151337 37 34 0.000138589 -0.000024784 0.000245068 38 34 -0.000356994 0.000188414 -0.000401099 39 48 -0.000044134 -0.000057190 -0.000039596 40 34 -0.000033293 -0.000062014 0.000037968 41 48 -0.000156903 0.000370932 -0.000001932 42 34 0.000075549 -0.000070385 0.000128539 43 48 -0.000449968 -0.000346388 -0.000270434 44 34 -0.000200795 -0.000157170 -0.000175249 45 34 0.000036639 0.000071766 0.000132597 46 48 0.000251083 0.000115729 0.000180578 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730900 RMS 0.000573307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006434604 RMS 0.000553697 Search for a local minimum. Step number 36 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 34 35 36 DE= -3.35D-04 DEPred=-4.44D-04 R= 7.54D-01 SS= 1.41D+00 RLast= 2.88D-01 DXNew= 1.8413D+00 8.6332D-01 Trust test= 7.54D-01 RLast= 2.88D-01 DXMaxT set to 1.09D+00 ITU= 1 1 1 0 -1 1 0 1 1 0 -1 1 1 1 1 -1 1 0 -1 1 ITU= -1 1 1 0 -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00189 0.00412 0.00559 0.00684 0.00771 Eigenvalues --- 0.00792 0.00976 0.01090 0.01111 0.01172 Eigenvalues --- 0.01204 0.01397 0.01432 0.01450 0.01559 Eigenvalues --- 0.01661 0.01807 0.02085 0.02188 0.02408 Eigenvalues --- 0.02630 0.02968 0.03251 0.03597 0.03980 Eigenvalues --- 0.04148 0.04379 0.04498 0.04692 0.04775 Eigenvalues --- 0.04914 0.04983 0.05209 0.05275 0.05386 Eigenvalues --- 0.05507 0.05696 0.05942 0.06379 0.06481 Eigenvalues --- 0.07008 0.07185 0.07312 0.07376 0.07529 Eigenvalues --- 0.07684 0.07731 0.08066 0.08123 0.08134 Eigenvalues --- 0.08282 0.08403 0.08454 0.08598 0.08643 Eigenvalues --- 0.08797 0.08846 0.08909 0.08920 0.09005 Eigenvalues --- 0.09049 0.09080 0.09172 0.09259 0.09321 Eigenvalues --- 0.09375 0.09408 0.09508 0.09632 0.09700 Eigenvalues --- 0.09717 0.09798 0.09875 0.09895 0.09991 Eigenvalues --- 0.10096 0.10191 0.10193 0.10281 0.10500 Eigenvalues --- 0.10581 0.10919 0.11000 0.11158 0.11519 Eigenvalues --- 0.11744 0.11830 0.11947 0.12113 0.12413 Eigenvalues --- 0.12571 0.12778 0.12892 0.13181 0.13470 Eigenvalues --- 0.13789 0.14050 0.14429 0.14560 0.14886 Eigenvalues --- 0.15072 0.15208 0.15811 0.16093 0.16196 Eigenvalues --- 0.16534 0.17215 0.17472 0.17680 0.18002 Eigenvalues --- 0.19676 0.21199 0.22787 0.24741 0.25208 Eigenvalues --- 0.25992 0.26898 0.27028 0.28998 0.29514 Eigenvalues --- 0.33957 0.36879 0.37275 0.37339 0.38545 Eigenvalues --- 0.41020 0.41780 0.55294 0.55806 0.69990 Eigenvalues --- 0.71022 1.85122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 RFO step: Lambda=-1.55652186D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.93036 0.25392 -0.18429 Iteration 1 RMS(Cart)= 0.02433142 RMS(Int)= 0.00038590 Iteration 2 RMS(Cart)= 0.00063821 RMS(Int)= 0.00008973 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00008973 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.15421 -0.00059 0.00147 -0.00198 -0.00055 5.15366 R2 5.14808 0.00021 0.00005 0.00207 0.00212 5.15020 R3 5.40624 -0.00092 0.00022 0.00975 0.01019 5.41643 R4 5.27041 -0.00106 0.00004 0.00568 0.00572 5.27612 R5 2.86038 -0.00121 0.00050 0.00427 0.00477 2.86515 R6 2.38165 -0.00333 0.00270 -0.00160 0.00110 2.38274 R7 2.57500 -0.00209 -0.00042 -0.00098 -0.00140 2.57360 R8 5.09943 -0.00015 0.00078 -0.00016 0.00062 5.10006 R9 5.10433 -0.00012 0.00051 -0.00329 -0.00277 5.10156 R10 5.17551 -0.00003 0.00088 -0.00308 -0.00224 5.17328 R11 2.90516 0.00098 -0.00103 0.00403 0.00300 2.90816 R12 3.64673 0.00015 -0.00105 -0.00177 -0.00282 3.64391 R13 2.06047 0.00025 0.00001 -0.00056 -0.00055 2.05991 R14 5.11394 0.00015 0.00014 -0.00167 -0.00156 5.11238 R15 5.09700 0.00000 0.00022 0.00024 0.00050 5.09750 R16 2.87596 -0.00082 -0.00011 -0.00028 -0.00039 2.87557 R17 2.06956 0.00055 0.00001 0.00060 0.00062 2.07017 R18 2.07121 -0.00031 0.00031 -0.00133 -0.00103 2.07018 R19 5.10694 -0.00004 0.00027 -0.00089 -0.00057 5.10637 R20 5.11262 0.00015 0.00049 -0.00098 -0.00050 5.11211 R21 2.33287 0.00134 -0.00120 0.00042 -0.00077 2.33210 R22 2.62583 -0.00006 0.00009 0.00071 0.00080 2.62663 R23 5.15949 0.00004 -0.00016 0.00102 0.00076 5.16025 R24 5.20891 -0.00051 0.00049 0.00479 0.00517 5.21409 R25 5.11964 -0.00054 0.00006 0.00161 0.00153 5.12117 R26 5.11212 -0.00033 0.00051 0.00238 0.00289 5.11501 R27 5.10542 0.00012 -0.00078 0.00113 0.00036 5.10579 R28 5.09190 -0.00010 -0.00086 0.00063 -0.00035 5.09155 R29 1.86194 -0.00096 0.00058 -0.00093 -0.00035 1.86159 R30 5.19694 0.00034 0.00142 0.01150 0.01305 5.21000 R31 5.34225 -0.00008 0.00336 0.01098 0.01451 5.35676 R32 1.85944 0.00014 0.00017 -0.00043 -0.00027 1.85918 R33 5.09072 -0.00003 -0.00014 -0.00259 -0.00274 5.08798 R34 5.20124 0.00010 -0.00046 0.00198 0.00153 5.20277 R35 5.07380 -0.00034 -0.00024 -0.00086 -0.00117 5.07263 R36 5.22277 0.00022 -0.00029 0.00212 0.00180 5.22457 R37 5.21577 0.00034 -0.00038 0.01044 0.01003 5.22580 R38 5.23324 -0.00009 -0.00020 0.00111 0.00088 5.23412 R39 5.09145 -0.00018 -0.00036 -0.00082 -0.00123 5.09022 R40 5.21345 0.00027 -0.00016 0.00379 0.00359 5.21704 R41 5.08613 0.00003 -0.00041 -0.00108 -0.00149 5.08464 R42 5.20116 0.00010 -0.00048 0.00090 0.00043 5.20159 R43 5.13240 -0.00023 0.00129 -0.00025 0.00104 5.13345 R44 5.17549 0.00013 -0.00101 -0.00107 -0.00215 5.17334 R45 5.05320 -0.00028 0.00070 0.00066 0.00142 5.05462 R46 5.20042 0.00001 -0.00066 -0.00176 -0.00250 5.19791 R47 5.22996 0.00014 -0.00010 0.00224 0.00215 5.23211 R48 5.28215 0.00007 0.00008 0.00664 0.00676 5.28891 R49 5.14427 -0.00010 -0.00055 -0.00388 -0.00443 5.13984 R50 5.24520 -0.00007 0.00045 -0.01536 -0.01487 5.23033 R51 6.29316 -0.00008 -0.00040 -0.01073 -0.01113 6.28203 R52 5.06237 -0.00005 0.00004 -0.00179 -0.00175 5.06062 R53 6.27574 -0.00014 -0.00045 -0.00445 -0.00492 6.27082 R54 5.08071 -0.00003 0.00022 -0.00115 -0.00094 5.07978 R55 4.99148 -0.00011 0.00035 -0.00060 -0.00024 4.99124 R56 4.99690 -0.00003 0.00043 -0.00043 0.00006 4.99696 R57 4.81401 0.00000 0.00023 -0.00114 -0.00090 4.81311 R58 4.80614 0.00025 -0.00036 -0.00138 -0.00170 4.80444 R59 5.07813 -0.00008 0.00021 -0.00160 -0.00137 5.07676 R60 6.35177 -0.00024 -0.00005 -0.00780 -0.00789 6.34388 R61 5.01486 -0.00004 0.00024 -0.00050 -0.00021 5.01465 R62 4.80939 0.00008 0.00022 -0.00161 -0.00135 4.80804 A1 2.19263 0.00040 0.00022 0.00421 0.00430 2.19693 A2 1.90636 0.00035 -0.00082 -0.00215 -0.00290 1.90346 A3 2.10210 -0.00079 0.00175 0.01090 0.01270 2.11480 A4 1.91331 -0.00004 -0.00006 0.00047 0.00054 1.91385 A5 1.89567 0.00092 -0.00194 -0.01281 -0.01474 1.88092 A6 1.18844 -0.00209 0.00113 -0.00550 -0.00434 1.18410 A7 2.19039 -0.00006 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-0.02045 -0.02125 -1.68945 D131 2.95388 -0.00019 -0.00110 -0.01846 -0.01962 2.93426 D132 1.33242 -0.00033 0.00113 -0.01120 -0.01004 1.32237 D133 -0.32868 -0.00014 0.00083 -0.00921 -0.00842 -0.33710 D134 1.55838 -0.00023 0.00037 -0.00217 -0.00182 1.55656 D135 -3.05590 -0.00012 0.00038 0.00113 0.00148 -3.05441 D136 -1.29865 -0.00005 -0.00009 -0.00242 -0.00252 -1.30116 D137 0.37026 0.00006 -0.00009 0.00089 0.00079 0.37105 D138 -0.59325 -0.00002 -0.00108 -0.01237 -0.01344 -0.60669 D139 2.33933 0.00006 0.00056 -0.00314 -0.00259 2.33675 D140 -2.59437 -0.00007 -0.00104 -0.01600 -0.01710 -2.61147 D141 0.33822 0.00001 0.00060 -0.00677 -0.00624 0.33197 D142 -0.74765 0.00000 -0.00033 -0.00271 -0.00300 -0.75066 D143 3.01723 -0.00008 -0.00035 -0.00423 -0.00451 3.01273 D144 -2.51425 -0.00005 -0.00057 -0.00771 -0.00821 -2.52246 D145 1.03707 0.00000 -0.00032 0.00749 0.00719 1.04427 D146 -1.48123 -0.00008 -0.00034 0.00596 0.00569 -1.47554 D147 -0.72953 -0.00005 -0.00056 0.00248 0.00199 -0.72753 D148 0.50278 -0.00006 0.00053 0.00068 0.00115 0.50393 D149 -2.29099 -0.00001 -0.00021 0.00405 0.00379 -2.28720 D150 2.48704 0.00000 0.00049 0.00241 0.00288 2.48992 D151 -0.30672 0.00006 -0.00026 0.00579 0.00551 -0.30121 D152 0.70722 0.00005 0.00016 0.00500 0.00515 0.71237 D153 2.44331 0.00013 0.00011 0.00751 0.00759 2.45090 D154 -3.03402 0.00015 0.00024 0.00893 0.00915 -3.02487 D155 -1.05565 -0.00011 0.00025 -0.00480 -0.00455 -1.06020 D156 0.68044 -0.00002 0.00020 -0.00229 -0.00210 0.67834 D157 1.48629 0.00000 0.00033 -0.00087 -0.00054 1.48575 D158 -0.08171 0.00013 0.00139 0.01872 0.02003 -0.06168 D159 2.14205 -0.00037 -0.00081 0.00264 0.00186 2.14392 D160 -1.99959 0.00043 0.00177 0.01759 0.01929 -1.98030 D161 0.22417 -0.00008 -0.00043 0.00150 0.00113 0.22530 D162 -0.64870 0.00016 0.00062 0.00953 0.01017 -0.63853 D163 -2.34238 0.00026 0.00093 0.00970 0.01067 -2.33171 D164 3.10673 0.00022 0.00084 0.00972 0.01063 3.11736 D165 1.05970 -0.00001 -0.00013 0.00213 0.00194 1.06164 D166 -0.63398 0.00009 0.00018 0.00230 0.00244 -0.63154 D167 -1.46806 0.00005 0.00009 0.00232 0.00240 -1.46566 D168 0.09592 -0.00009 -0.00110 -0.01160 -0.01270 0.08322 D169 -2.38169 -0.00003 -0.00003 -0.00761 -0.00767 -2.38937 D170 2.08009 -0.00008 -0.00114 -0.00846 -0.00961 2.07048 D171 -0.39752 -0.00002 -0.00006 -0.00447 -0.00459 -0.40210 D172 0.53561 -0.00003 -0.00111 0.00049 -0.00061 0.53500 D173 3.03537 -0.00011 -0.00123 0.00145 0.00019 3.03556 D174 2.20726 -0.00016 -0.00152 -0.00228 -0.00382 2.20344 D175 -0.98939 0.00005 0.00015 -0.00061 -0.00042 -0.98981 D176 1.51037 -0.00003 0.00003 0.00036 0.00037 1.51074 D177 0.68226 -0.00009 -0.00026 -0.00337 -0.00363 0.67863 D178 -1.54756 0.00004 -0.00037 -0.00100 -0.00136 -1.54892 D179 3.06390 0.00004 -0.00042 -0.00220 -0.00262 3.06128 D180 1.30068 -0.00005 0.00032 -0.00288 -0.00253 1.29815 D181 -0.37104 -0.00005 0.00028 -0.00408 -0.00378 -0.37483 D182 1.76067 0.00020 0.00132 0.01566 0.01699 1.77766 D183 -2.92951 0.00012 0.00123 0.01522 0.01647 -2.91304 D184 -1.19438 0.00010 -0.00012 0.00756 0.00744 -1.18694 D185 0.39863 0.00002 -0.00021 0.00712 0.00692 0.40555 D186 -1.01123 0.00026 0.00169 0.01800 0.01967 -0.99156 D187 -2.68977 0.00019 0.00187 0.01997 0.02190 -2.66788 D188 1.42545 0.00023 0.00026 0.01056 0.01081 1.43626 D189 -0.25309 0.00015 0.00045 0.01253 0.01303 -0.24005 D190 0.80408 -0.00001 -0.00281 -0.00942 -0.01221 0.79187 D191 2.49337 -0.00023 -0.00283 -0.01399 -0.01685 2.47652 D192 -1.25239 0.00025 0.00028 -0.00054 -0.00024 -1.25263 D193 0.43691 0.00003 0.00027 -0.00511 -0.00489 0.43202 D194 1.00375 -0.00001 0.00005 -0.00122 -0.00118 1.00257 D195 -0.99262 0.00004 0.00003 0.00277 0.00280 -0.98982 D196 -1.06577 -0.00009 -0.00043 -0.00059 -0.00103 -1.06680 D197 0.98461 0.00002 -0.00022 -0.00356 -0.00382 0.98079 D198 -0.73865 0.00001 -0.00004 -0.00008 -0.00011 -0.73876 D199 -0.75384 -0.00001 -0.00012 -0.00199 -0.00210 -0.75595 D200 0.72677 0.00003 -0.00017 0.00210 0.00192 0.72869 D201 0.71157 0.00001 -0.00025 0.00019 -0.00007 0.71150 D202 0.77776 0.00013 -0.00006 0.00513 0.00507 0.78282 D203 0.86635 0.00002 0.00035 0.00455 0.00489 0.87124 D204 -0.73406 0.00000 -0.00007 0.00519 0.00511 -0.72895 D205 -0.64547 -0.00011 0.00034 0.00460 0.00493 -0.64054 D206 1.03787 -0.00002 0.00044 0.00106 0.00150 1.03937 D207 -0.99102 0.00014 0.00040 0.00880 0.00926 -0.98177 D208 -0.80714 -0.00012 -0.00030 -0.00720 -0.00748 -0.81462 D209 -0.90908 0.00004 -0.00137 -0.02311 -0.02448 -0.93356 D210 0.62434 -0.00017 -0.00057 -0.01142 -0.01197 0.61236 D211 0.52240 -0.00001 -0.00165 -0.02733 -0.02897 0.49343 Item Value Threshold Converged? Maximum Force 0.006435 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.120314 0.001800 NO RMS Displacement 0.024505 0.001200 NO Predicted change in Energy=-2.933109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.141195 1.833719 -4.016448 2 6 0 -5.202401 -1.918693 -7.107409 3 34 0 -4.802717 -0.841134 1.409139 4 6 0 -4.403243 -0.630629 -7.139365 5 48 0 -2.234491 -0.374614 0.723373 6 6 0 -4.116901 -0.101922 -8.555978 7 48 0 -5.946014 1.593458 1.177545 8 6 0 -3.265329 -1.010701 -9.430325 9 48 0 -5.839805 -2.382071 -0.601907 10 8 0 -2.727970 -0.678018 -10.490305 11 1 0 -5.053996 0.079894 -9.093464 12 34 0 -1.443530 1.590833 -3.698281 13 8 0 -5.136532 -2.802664 -6.210688 14 34 0 -5.676846 3.895517 -3.111787 15 8 0 -6.090375 -2.048725 -8.131781 16 34 0 -5.389871 -0.660352 -3.356289 17 8 0 -3.147498 -2.294437 -8.910606 18 34 0 -0.788823 1.886516 1.064382 19 1 0 -6.617075 -2.879583 -8.079803 20 34 0 -0.717286 -2.152680 -0.623090 21 1 0 -2.565865 -2.860027 -9.467151 22 48 0 -1.085903 -1.009372 -3.023620 23 16 0 -5.445995 0.696954 -6.207465 24 48 0 -1.084185 2.956014 -1.388815 25 34 0 -8.477720 2.015533 0.332516 26 1 0 -3.476016 -0.797274 -6.590996 27 34 0 -4.820101 4.009890 1.637277 28 34 0 -4.596432 -4.438639 -1.898513 29 1 0 -3.599955 0.861797 -8.491780 30 34 0 -8.559346 -2.422994 -1.066102 31 48 0 -4.307576 4.678468 -0.918122 32 48 0 -7.862918 2.593576 -2.225516 33 48 0 -8.134665 -0.867298 -3.200101 34 48 0 -4.061857 -3.032151 -4.160241 35 48 0 -2.197256 3.806041 2.447050 36 48 0 -1.981849 -4.565150 -1.096973 37 34 0 -1.815058 5.611560 -1.681318 38 34 0 -1.506024 -2.701914 -5.169803 39 48 0 -1.044409 6.401040 0.718479 40 34 0 -0.913636 6.020821 3.233529 41 48 0 -0.508382 -4.881488 -4.053394 42 34 0 -0.397280 -6.495205 -2.091920 43 48 0 -9.914582 -0.329806 0.094842 44 34 0 -9.437496 1.319979 -4.157299 45 34 0 -12.531962 -0.040531 -0.437086 46 48 0 -11.530633 0.884460 -2.585390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.976022 0.000000 3 Se 6.085182 8.593746 0.000000 4 C 3.986764 1.516174 8.560421 0.000000 5 Cd 5.565802 8.515504 2.698833 8.160373 0.000000 6 C 4.935041 2.564629 10.016004 1.538933 9.472285 7 Cd 5.503877 9.029321 2.699631 8.746297 4.225515 8 C 6.178020 3.157948 10.949260 2.586078 10.225695 9 Cd 5.684826 6.553057 2.737579 6.918788 4.334113 10 O 7.086385 4.371049 12.080064 3.746676 11.228631 11 H 5.448412 2.821487 10.545905 2.178721 10.223819 12 Se 2.727200 6.169930 6.579084 5.053302 4.903022 13 O 5.225077 1.260893 7.875328 2.473437 7.899270 14 Se 2.725371 7.070723 6.605963 6.191078 6.692703 15 O 5.984032 1.361890 9.702860 2.417085 9.802257 16 Se 2.866250 3.960994 4.804865 3.909730 5.165434 17 O 6.479343 2.759588 10.552203 2.735407 9.865742 18 Se 6.087365 10.036804 4.865211 9.311365 2.705355 19 H 6.697466 1.967273 9.873560 3.292912 10.147799 20 Se 6.255350 7.887800 4.747721 7.639683 2.697479 21 H 7.363632 3.661394 11.285969 3.710089 10.494468 22 Cd 4.289951 5.869391 5.787258 5.299769 3.970154 23 S 2.792005 2.776841 7.796934 1.928275 7.713529 24 Cd 4.184413 8.568826 6.006194 7.546455 4.108239 25 Se 6.144265 9.030965 4.777584 8.912494 6.696527 26 H 3.740706 2.122420 8.109514 1.090059 7.431017 27 Se 6.096002 10.571839 4.856417 9.936681 5.171505 28 Se 6.635914 5.818068 4.891334 6.481110 5.382318 29 H 4.611526 3.495060 10.118044 2.168325 9.397460 30 Se 6.807657 6.929703 4.768790 7.574317 6.884902 31 Cd 4.209502 9.090133 6.010600 8.179214 5.703141 32 Cd 4.199528 7.160433 5.862830 6.819879 7.013222 33 Cd 4.889756 4.997065 5.687500 5.431143 7.102706 34 Cd 4.868641 3.350586 6.030541 3.841749 5.852475 35 Cd 7.031768 11.536514 5.427884 10.791189 4.522203 36 Cd 7.357420 7.314440 5.301527 7.606189 4.575815 37 Se 5.013565 9.880348 7.753341 8.686421 6.464730 38 Se 5.370877 4.246286 7.590333 4.069800 6.377814 39 Cd 7.271179 12.155303 8.188467 11.066701 6.879375 40 Se 8.972799 13.724590 8.095665 12.806876 6.996222 41 Cd 7.634965 6.335532 8.037725 6.539339 6.790351 42 Se 9.332292 8.317978 7.977079 8.713076 6.983040 43 Cd 7.410502 8.752236 5.302829 9.099401 7.705897 44 Se 5.323023 6.093290 7.558890 6.167762 8.864304 45 Se 9.312874 10.086782 7.986911 10.552006 10.368037 46 Cd 7.586356 8.267578 8.012414 8.592663 9.947433 6 7 8 9 10 6 C 0.000000 7 Cd 10.047957 0.000000 8 C 1.521689 11.246983 0.000000 9 Cd 8.451907 4.356898 9.297826 0.000000 10 O 2.450028 12.314793 1.234094 10.505605 0.000000 11 H 1.095489 10.420183 2.121839 8.876109 2.817089 12 Se 5.797374 6.636720 6.553111 6.685712 7.275236 13 O 3.719414 8.635226 4.132626 5.668326 5.350740 14 Se 6.931966 4.875479 8.355256 6.762704 9.168185 15 O 2.804387 9.997494 3.277895 7.541413 4.329808 16 Se 5.382292 5.093585 6.444404 3.279234 7.614474 17 O 2.423350 11.167732 1.389954 8.734454 2.298752 18 Se 10.372140 5.166750 11.165385 6.819807 11.993661 19 H 3.767362 10.303248 4.068271 7.534627 5.077651 20 Se 8.870946 6.679479 9.239266 5.127697 10.177396 21 H 3.292885 12.023664 1.977527 9.462541 2.415426 22 Cd 6.373178 6.931463 6.767258 5.508954 7.652291 23 S 2.814286 7.456012 4.249496 6.407633 5.255561 24 Cd 8.361612 5.663933 9.228115 7.192378 9.937068 25 Se 10.124509 2.702177 11.473455 5.212548 12.547840 26 H 2.180688 8.495100 2.855124 6.630858 3.972204 27 Se 11.013807 2.705212 12.252162 6.849153 13.169348 28 Se 7.959830 6.904325 8.381574 2.730684 9.563070 29 H 1.095495 9.976732 2.121105 8.819848 2.669361 30 Se 9.012266 5.291063 9.999071 2.759176 11.218979 31 Cd 9.012510 4.073522 10.291284 7.231799 11.082138 32 Cd 7.834098 4.031821 9.275662 5.611252 10.265366 33 Cd 6.738964 5.478075 7.908646 3.783059 9.078284 34 Cd 5.283159 7.310149 5.700395 4.030565 6.884105 35 Cd 11.833166 4.534352 12.861330 7.801091 13.702685 36 Cd 8.950732 7.669191 9.150202 4.460354 10.193193 37 Se 9.230564 6.432965 10.295861 9.014535 10.862341 38 Se 5.004279 8.857345 4.909929 6.304731 5.822117 39 Cd 11.736451 6.881084 12.761843 10.093675 13.363543 40 Se 13.665334 7.010951 14.674671 10.468348 15.378877 41 Cd 7.492590 9.942610 7.176011 6.825241 8.001846 42 Se 9.823119 10.339454 9.599879 6.982771 10.478771 43 Cd 10.416416 4.541005 11.636365 4.615307 12.798984 44 Se 7.048327 6.381677 8.445858 6.268123 9.440164 45 Se 11.693307 6.975075 12.949520 7.091893 14.056737 46 Cd 9.569968 6.771287 10.897707 6.854921 11.933812 11 12 13 14 15 11 H 0.000000 12 Se 6.665313 0.000000 13 O 4.077543 6.265243 0.000000 14 Se 7.122316 4.855564 7.400051 0.000000 15 O 2.555374 7.382105 2.273508 7.791364 0.000000 16 Se 5.794477 4.556139 3.577887 4.571441 5.022311 17 O 3.050511 6.720653 3.391771 8.850957 3.054090 18 Se 11.164113 4.816537 9.685949 6.735669 11.320864 19 H 3.497032 8.120833 2.385690 8.453827 0.985109 20 Se 9.774389 4.898788 7.153563 8.208016 9.233706 21 H 3.869570 7.372221 4.149237 9.782955 3.855333 22 Cd 7.333162 2.710006 5.457187 6.718814 7.226223 23 S 2.977149 4.807780 3.513275 4.457277 3.414231 24 Cd 9.131981 2.706747 8.534304 4.994380 9.776345 25 Se 10.213603 8.118345 8.785902 4.821044 9.688237 26 H 3.085740 4.266363 2.631262 6.242662 3.282533 27 Se 11.430152 6.761749 10.397190 4.827081 11.565246 28 Se 8.508456 7.038074 4.643595 8.491024 6.840846 29 H 1.757165 5.306533 4.581782 6.516231 3.847457 30 Se 9.109911 8.583357 6.190845 7.239973 7.493978 31 Cd 9.409583 5.046339 9.201400 2.701866 10.023491 32 Cd 7.834370 6.662062 7.241144 2.694334 7.718603 33 Cd 6.717099 7.145759 4.668840 5.360324 5.467756 34 Cd 5.916574 5.333013 2.326353 7.190274 4.566742 35 Cd 12.459077 6.575739 11.281433 6.558675 12.702217 36 Cd 9.744660 6.704679 6.261666 9.449623 8.526482 37 Se 9.799488 4.513582 10.116647 4.461440 10.888837 38 Se 5.976761 4.538387 3.778118 8.072006 5.496930 39 Cd 12.341309 6.542566 12.225670 6.512147 13.235838 40 Se 14.296571 8.243517 13.597057 8.213898 14.868976 41 Cd 8.407153 6.549164 5.513184 10.229147 7.471039 42 Se 10.674200 8.310177 7.284203 11.699617 9.416072 43 Cd 10.402794 9.478152 8.288817 6.789274 9.233448 44 Se 6.717039 8.011714 6.301657 4.676428 6.192568 45 Se 11.439728 11.672621 9.780401 8.345006 10.234023 46 Cd 9.216788 10.172862 8.223271 6.603816 8.304362 16 17 18 19 20 16 Se 0.000000 17 O 6.208777 0.000000 18 Se 6.870116 11.069964 0.000000 19 H 5.361213 3.615327 11.844844 0.000000 20 Se 5.615199 8.637647 4.378102 9.536166 0.000000 21 H 7.082105 0.983834 11.687631 4.282221 9.062836 22 Cd 4.330891 6.368531 5.018583 7.723765 2.684320 23 S 3.158265 4.640957 8.716883 4.203415 7.852792 24 Cd 5.957179 9.402226 2.692441 10.461185 5.178775 25 Se 5.504766 11.507494 7.724727 9.909151 8.860673 26 H 3.760973 2.780291 8.545673 4.052013 6.712944 27 Se 6.860867 12.401612 4.592181 12.046394 7.740776 28 Se 4.126755 7.474387 7.955137 6.687451 4.679753 29 H 5.647478 3.215890 10.013628 4.823967 8.905792 30 Se 4.289223 9.531048 9.137388 7.291975 7.859213 31 Cd 5.968167 10.669911 4.909882 10.665252 7.722811 32 Cd 4.240596 9.529863 7.833656 8.110504 8.726670 33 Cd 2.757012 7.714818 8.929204 5.492164 7.956802 34 Cd 2.834677 4.893490 7.886870 4.681386 4.946824 35 Cd 7.988754 12.927302 2.753186 13.230533 6.864578 36 Cd 5.653899 8.219960 6.907876 8.549057 2.764723 37 Se 7.410917 10.795500 4.740040 11.666169 7.912545 38 Se 4.747744 4.105373 7.773874 5.884089 4.647189 39 Cd 9.238508 13.143577 4.534965 13.949708 8.664465 40 Se 10.397136 14.886695 4.670467 15.483472 9.039811 41 Cd 6.490984 6.103300 8.489767 7.585230 4.388282 42 Se 7.782679 8.467858 8.964864 9.360198 4.595366 43 Cd 5.700226 11.434654 9.440951 9.176042 9.403646 44 Se 4.576745 8.673062 10.118619 6.401339 10.029559 45 Se 7.740504 12.843240 11.994550 10.072598 12.003431 46 Cd 6.378847 10.972269 11.389092 8.276451 11.401899 21 22 23 24 25 21 H 0.000000 22 Cd 6.865443 0.000000 23 S 5.618968 5.662050 0.000000 24 Cd 10.063857 4.289158 6.880997 0.000000 25 Se 12.440039 8.663293 7.328121 7.649303 0.000000 26 H 3.654530 4.299279 2.502125 6.846218 8.992438 27 Se 13.250874 7.801357 8.538575 4.921885 4.365551 28 Se 7.993716 5.034833 6.757450 8.202229 7.854822 29 H 3.984051 6.302580 2.941621 7.820931 10.148493 30 Se 10.329106 7.853824 6.772049 9.214982 4.654387 31 Cd 11.530323 6.867592 6.717559 3.684922 5.103471 32 Cd 10.499610 7.716613 5.029374 6.839784 2.693630 33 Cd 8.617331 7.052401 4.326669 8.222392 4.572503 34 Cd 5.516421 3.773572 4.473610 7.239161 8.072412 35 Cd 13.657251 7.372349 9.753017 4.083544 6.864503 36 Cd 8.562032 4.142251 8.112162 7.580164 9.356558 37 Se 11.530425 6.794864 7.604148 2.769776 7.834411 38 Se 4.428934 2.765376 5.305884 6.818062 10.056558 39 Cd 13.850244 8.301761 9.993961 4.038623 8.639199 40 Se 15.585461 9.413033 11.748115 5.548711 9.037343 41 Cd 6.134191 4.048117 7.754937 8.298070 11.415579 42 Se 8.503605 5.606838 9.703317 9.502196 11.983491 43 Cd 12.322230 9.387874 7.793689 9.538017 2.760738 44 Se 9.637753 8.744152 4.530279 8.950917 4.643641 45 Se 13.740987 11.774594 9.167993 11.871675 4.610485 46 Cd 11.905749 10.624077 7.083601 10.716874 4.371931 26 27 28 29 30 26 H 0.000000 27 Se 9.623921 0.000000 28 Se 6.044358 9.161303 0.000000 29 H 2.526036 10.676940 8.518143 0.000000 30 Se 7.681644 7.916578 4.523319 9.514521 0.000000 31 Cd 7.928224 2.690677 9.174216 8.510465 8.278297 32 Cd 7.056924 5.117211 7.760728 7.774187 5.195693 33 Cd 5.762471 7.627157 5.193043 7.180197 2.674789 34 Cd 3.353574 9.152950 2.716504 5.842809 5.492921 35 Cd 10.223111 2.752562 9.623653 11.414646 9.571797 36 Cd 6.827424 9.437325 2.737612 9.314140 6.917605 37 Se 8.242383 4.754861 10.430231 8.492851 10.507995 38 Se 3.086796 10.117695 4.823709 5.302840 8.165017 39 Cd 10.543096 4.562635 11.703169 11.047304 11.727003 40 Se 12.230024 4.674648 12.218885 13.088725 12.175456 41 Cd 5.650405 11.403124 4.642389 7.889386 8.932308 42 Se 7.885855 11.992717 4.679716 10.263567 9.179026 43 Cd 9.293766 6.867736 7.009900 10.724949 2.750617 44 Se 6.778265 7.882454 7.854915 7.285228 4.933203 45 Se 10.975128 8.954424 9.189764 12.061221 4.674770 46 Cd 9.151500 8.522351 8.768712 9.888458 4.698514 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.323946 0.000000 33 Cd 7.114039 3.605733 0.000000 34 Cd 8.368116 7.059747 4.711287 0.000000 35 Cd 4.066812 7.443297 9.433092 9.689887 0.000000 36 Cd 9.533387 9.333163 7.480268 4.007510 9.093038 37 Se 2.768714 6.780928 9.177131 9.268598 4.522100 38 Se 8.966355 8.781863 7.154328 2.767770 10.042297 39 Cd 4.036580 8.346015 10.883737 11.040472 3.324310 40 Se 5.527833 9.478381 11.873544 12.105183 2.677962 41 Cd 10.754374 10.644571 8.660370 4.007324 10.980948 42 Se 11.896183 11.762632 9.631641 5.449753 11.399904 43 Cd 7.586002 4.259055 3.783339 7.724170 9.066158 44 Se 6.934537 2.798773 2.719885 6.916541 10.110341 45 Se 9.494255 5.651281 5.258709 9.723907 11.398268 46 Cd 8.327474 4.062354 3.870287 8.579196 10.998773 36 37 38 39 40 36 Cd 0.000000 37 Se 10.194837 0.000000 38 Se 4.503999 9.021025 0.000000 39 Cd 11.154909 2.641251 10.851209 0.000000 40 Se 11.487258 5.013559 12.126542 2.546987 0.000000 41 Cd 3.318373 10.836891 2.644277 12.261873 13.119597 42 Se 2.688101 12.196411 5.009165 13.214774 13.611684 43 Cd 9.071208 10.200826 10.200354 11.152273 11.454207 44 Se 9.979329 9.091189 8.950365 10.956017 12.222048 45 Se 11.498371 12.179749 12.290357 13.220933 13.608781 46 Cd 11.094724 10.842288 10.956005 12.300776 13.151526 41 42 43 44 45 41 Cd 0.000000 42 Se 2.542401 0.000000 43 Cd 11.242876 11.548727 0.000000 44 Se 10.871893 12.127175 4.585859 0.000000 45 Se 13.456561 13.843836 2.686505 5.026599 0.000000 46 Cd 12.525621 13.366170 3.357038 2.653638 2.544303 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.111476 -0.166900 2.779653 2 6 0 4.708955 0.832806 3.504101 3 34 0 -0.507436 0.105397 -3.286525 4 6 0 3.592913 0.105333 4.227991 5 48 0 -0.625942 -2.400774 -2.292160 6 6 0 3.840374 -0.088103 5.734530 7 48 0 -2.469510 1.385480 -1.945011 8 6 0 5.045284 -0.946172 6.091524 9 48 0 1.858376 1.149370 -2.387974 10 8 0 5.277366 -1.416564 7.208599 11 1 0 3.974712 0.880700 6.227956 12 34 0 -0.123669 -2.885289 2.560942 13 8 0 5.021480 0.679607 2.292198 14 34 0 -2.312602 1.433341 2.927707 15 8 0 5.356192 1.758132 4.265416 16 34 0 1.742239 0.916596 0.880926 17 8 0 5.891487 -1.155323 5.008856 18 34 0 -2.785444 -3.738490 -1.361561 19 1 0 6.060602 2.237144 3.770650 20 34 0 1.552110 -3.947557 -1.918062 21 1 0 6.646399 -1.740313 5.245128 22 48 0 1.777338 -3.410468 0.702316 23 16 0 2.001461 1.173714 4.018016 24 48 0 -2.471660 -3.276006 1.272236 25 34 0 -2.351576 3.971683 -1.170800 26 1 0 3.440222 -0.853315 3.732099 27 34 0 -4.815478 0.369596 -1.060371 28 34 0 4.258514 -0.141271 -2.214132 29 1 0 2.963003 -0.555604 6.194717 30 34 0 2.189750 3.881149 -2.186417 31 48 0 -4.122475 0.009535 1.514477 32 48 0 -1.581346 3.504912 1.367805 33 48 0 1.906282 3.636660 0.462048 34 48 0 4.165623 -0.497511 0.477309 35 48 0 -5.106487 -2.294356 -1.689077 36 48 0 3.904967 -2.792509 -2.797622 37 34 0 -4.603726 -2.392868 2.803908 38 34 0 4.327781 -2.983876 1.682401 39 48 0 -6.508870 -3.228503 1.176534 40 34 0 -7.445806 -3.493057 -1.177038 41 48 0 5.628550 -4.145224 -0.305429 42 34 0 6.036389 -4.430474 -2.798641 43 48 0 -0.171351 5.291468 -2.232150 44 34 0 0.525990 5.095650 2.296147 45 34 0 -0.093808 7.941912 -1.800356 46 48 0 0.161827 7.089387 0.583198 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0098372 0.0094058 0.0066526 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5400.0822290891 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20309 LenP2D= 50959. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7544 S= 0.5022 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) = -1384.41461815 A.U. after 14 cycles Convg = 0.5430D-08 -V/T = 2.1931 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20309 LenP2D= 50959. 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 0.000958562 -0.000573110 0.000156063 2 6 -0.001510688 -0.001933122 0.001774838 3 34 0.000343104 0.000246006 -0.000015494 4 6 -0.000175929 -0.002457767 -0.000702570 5 48 -0.000028521 -0.000231257 -0.000145508 6 6 -0.000310965 -0.000095718 -0.001271211 7 48 -0.000278457 -0.000115560 0.000002285 8 6 0.000311905 -0.000281680 0.002235749 9 48 -0.000583247 0.000238872 -0.000004945 10 8 0.000641507 0.000606249 -0.001677278 11 1 -0.000799850 0.000186961 0.000133554 12 34 -0.000222839 -0.000027408 0.000399575 13 8 0.000250366 0.002978757 -0.002565403 14 34 -0.000468280 0.000225404 -0.000689946 15 8 0.000965651 0.000977682 0.000211555 16 34 0.000998601 0.000973124 -0.000261751 17 8 -0.000573435 0.000417314 0.000762112 18 34 -0.000029410 0.000064116 0.000154044 19 1 0.001038484 0.000452341 0.000826038 20 34 -0.000065143 0.000098524 -0.000101037 21 1 0.000112652 -0.000093821 -0.000227271 22 48 -0.000089326 0.000327371 -0.000338266 23 16 -0.000740106 0.000050912 0.000268141 24 48 -0.000107240 -0.000156577 -0.000166347 25 34 0.000015317 -0.000036349 -0.000288615 26 1 0.000336727 -0.000537927 0.000574070 27 34 0.000146291 -0.000002543 -0.000011471 28 34 -0.000388927 -0.000112076 -0.000390979 29 1 0.000057197 -0.000366880 0.000149539 30 34 0.000620995 -0.000187767 -0.000170084 31 48 -0.000208333 -0.000138126 0.000219338 32 48 0.000227421 0.000111186 -0.000017388 33 48 -0.000100444 -0.000309886 0.000705161 34 48 -0.000804442 -0.000656059 0.000697070 35 48 0.000059875 0.000076374 -0.000022692 36 48 0.000026877 -0.000111948 -0.000016142 37 34 0.000143506 -0.000083345 0.000153278 38 34 0.000429867 0.000349301 -0.000217123 39 48 -0.000059035 0.000031451 -0.000188120 40 34 0.000015181 -0.000046425 0.000110990 41 48 -0.000080319 0.000388419 -0.000224700 42 34 0.000088595 -0.000169721 0.000174042 43 48 -0.000292606 -0.000363984 -0.000141657 44 34 -0.000107693 0.000091224 -0.000068351 45 34 0.000001938 0.000117944 0.000271160 46 48 0.000234615 0.000079523 -0.000054255 ------------------------------------------------------------------- Cartesian Forces: Max 0.002978757 RMS 0.000652305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003898829 RMS 0.000391719 Search for a local minimum. Step number 37 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 35 36 37 DE= -3.27D-04 DEPred=-2.93D-04 R= 1.11D+00 SS= 1.41D+00 RLast= 3.04D-01 DXNew= 1.8413D+00 9.1327D-01 Trust test= 1.11D+00 RLast= 3.04D-01 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 0 -1 1 0 1 1 0 -1 1 1 1 1 -1 1 0 -1 ITU= 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00150 0.00410 0.00551 0.00682 0.00770 Eigenvalues --- 0.00792 0.00969 0.01085 0.01112 0.01162 Eigenvalues --- 0.01256 0.01391 0.01401 0.01450 0.01551 Eigenvalues --- 0.01653 0.01741 0.02084 0.02176 0.02322 Eigenvalues --- 0.02605 0.02951 0.03256 0.03572 0.04058 Eigenvalues --- 0.04167 0.04390 0.04503 0.04712 0.04779 Eigenvalues --- 0.04921 0.05010 0.05262 0.05308 0.05387 Eigenvalues --- 0.05494 0.05692 0.05958 0.06354 0.06488 Eigenvalues --- 0.06992 0.07191 0.07307 0.07386 0.07518 Eigenvalues --- 0.07662 0.07743 0.07994 0.08128 0.08134 Eigenvalues --- 0.08260 0.08399 0.08464 0.08590 0.08643 Eigenvalues --- 0.08793 0.08843 0.08922 0.08937 0.09013 Eigenvalues --- 0.09043 0.09084 0.09167 0.09251 0.09317 Eigenvalues --- 0.09371 0.09404 0.09517 0.09615 0.09706 Eigenvalues --- 0.09720 0.09785 0.09827 0.09901 0.09998 Eigenvalues --- 0.10145 0.10185 0.10196 0.10282 0.10433 Eigenvalues --- 0.10565 0.10890 0.10992 0.11072 0.11541 Eigenvalues --- 0.11751 0.11786 0.11926 0.12093 0.12419 Eigenvalues --- 0.12513 0.12724 0.12864 0.13153 0.13465 Eigenvalues --- 0.13735 0.14044 0.14378 0.14564 0.14863 Eigenvalues --- 0.15050 0.15234 0.16040 0.16094 0.16197 Eigenvalues --- 0.16672 0.17062 0.17440 0.17667 0.17979 Eigenvalues --- 0.20326 0.21885 0.23227 0.25059 0.25516 Eigenvalues --- 0.25709 0.27002 0.27524 0.28997 0.29466 Eigenvalues --- 0.34236 0.37140 0.37273 0.37339 0.39480 Eigenvalues --- 0.41770 0.42892 0.55297 0.55893 0.66492 Eigenvalues --- 0.71146 1.84412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 RFO step: Lambda=-1.11379938D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.58234 -0.43070 -0.29122 0.13958 Iteration 1 RMS(Cart)= 0.03593191 RMS(Int)= 0.00052167 Iteration 2 RMS(Cart)= 0.00089141 RMS(Int)= 0.00014522 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00014521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014521 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.15366 -0.00060 -0.00083 -0.00452 -0.00543 5.14823 R2 5.15020 0.00008 0.00097 0.00183 0.00284 5.15304 R3 5.41643 -0.00067 0.00795 0.00220 0.01048 5.42691 R4 5.27612 -0.00017 0.00262 0.00315 0.00577 5.28190 R5 2.86515 -0.00249 0.00335 -0.00724 -0.00389 2.86127 R6 2.38274 -0.00390 -0.00137 -0.00312 -0.00448 2.37826 R7 2.57360 -0.00223 -0.00001 -0.00511 -0.00512 2.56848 R8 5.10006 -0.00013 0.00003 -0.00049 -0.00051 5.09955 R9 5.10156 -0.00001 -0.00221 -0.00196 -0.00419 5.09738 R10 5.17328 -0.00006 -0.00228 -0.00026 -0.00265 5.17063 R11 2.90816 -0.00008 0.00299 -0.00142 0.00157 2.90973 R12 3.64391 0.00020 -0.00117 -0.00400 -0.00517 3.63874 R13 2.05991 0.00066 -0.00054 0.00176 0.00122 2.06114 R14 5.11238 0.00008 -0.00126 -0.00041 -0.00174 5.11064 R15 5.09750 -0.00003 0.00012 -0.00078 -0.00061 5.09689 R16 2.87557 -0.00073 0.00017 -0.00284 -0.00268 2.87290 R17 2.07017 0.00065 0.00027 0.00198 0.00226 2.07243 R18 2.07018 -0.00029 -0.00099 -0.00068 -0.00167 2.06852 R19 5.10637 -0.00002 -0.00036 -0.00080 -0.00108 5.10529 R20 5.11211 0.00009 -0.00056 0.00045 -0.00015 5.11196 R21 2.33210 0.00188 0.00049 0.00167 0.00216 2.33426 R22 2.62663 -0.00013 0.00049 -0.00034 0.00015 2.62679 R23 5.16025 0.00005 0.00057 0.00083 0.00121 5.16146 R24 5.21409 -0.00067 0.00321 -0.00109 0.00196 5.21604 R25 5.12117 -0.00048 0.00141 -0.00045 0.00075 5.12192 R26 5.11501 -0.00027 0.00193 0.00137 0.00328 5.11830 R27 5.10579 0.00016 0.00033 0.00058 0.00100 5.10679 R28 5.09155 -0.00004 0.00043 -0.00066 -0.00035 5.09120 R29 1.86159 -0.00089 -0.00066 -0.00045 -0.00111 1.86048 R30 5.21000 0.00027 0.00721 0.01129 0.01867 5.22867 R31 5.35676 -0.00008 0.00649 0.00914 0.01595 5.37271 R32 1.85918 0.00025 -0.00040 0.00080 0.00040 1.85958 R33 5.08798 -0.00002 -0.00150 -0.00138 -0.00292 5.08506 R34 5.20277 0.00001 0.00145 0.00103 0.00249 5.20525 R35 5.07263 -0.00007 -0.00042 -0.00023 -0.00080 5.07183 R36 5.22457 0.00012 0.00138 0.00180 0.00315 5.22772 R37 5.22580 -0.00010 0.00725 0.00603 0.01317 5.23898 R38 5.23412 -0.00007 0.00084 0.00059 0.00137 5.23549 R39 5.09022 0.00002 -0.00056 -0.00070 -0.00133 5.08889 R40 5.21704 0.00016 0.00255 0.00343 0.00594 5.22298 R41 5.08464 -0.00001 -0.00072 -0.00116 -0.00184 5.08280 R42 5.20159 0.00005 0.00079 0.00087 0.00169 5.20328 R43 5.13345 -0.00042 -0.00027 -0.00200 -0.00231 5.13114 R44 5.17334 0.00017 -0.00038 0.00009 -0.00038 5.17296 R45 5.05462 -0.00024 0.00096 0.00103 0.00210 5.05672 R46 5.19791 0.00000 -0.00090 -0.00117 -0.00217 5.19575 R47 5.23211 0.00011 0.00151 0.00289 0.00445 5.23656 R48 5.28891 -0.00012 0.00484 0.00442 0.00935 5.29827 R49 5.13984 0.00017 -0.00235 -0.00126 -0.00364 5.13620 R50 5.23033 0.00057 -0.01088 -0.00560 -0.01643 5.21390 R51 6.28203 -0.00001 -0.00745 -0.00701 -0.01445 6.26758 R52 5.06062 -0.00001 -0.00122 -0.00079 -0.00201 5.05860 R53 6.27082 0.00000 -0.00312 -0.00219 -0.00532 6.26550 R54 5.07978 0.00003 -0.00087 0.00021 -0.00067 5.07910 R55 4.99124 -0.00010 -0.00043 -0.00132 -0.00173 4.98951 R56 4.99696 -0.00012 -0.00028 -0.00152 -0.00166 4.99530 R57 4.81311 0.00010 -0.00094 0.00181 0.00088 4.81399 R58 4.80444 0.00028 -0.00108 0.00207 0.00108 4.80552 R59 5.07676 -0.00008 -0.00107 -0.00143 -0.00247 5.07429 R60 6.34388 -0.00015 -0.00560 -0.00543 -0.01107 6.33281 R61 5.01465 -0.00004 -0.00052 -0.00078 -0.00124 5.01341 R62 4.80804 0.00019 -0.00130 0.00283 0.00158 4.80962 A1 2.19693 0.00026 0.00259 0.00609 0.00837 2.20530 A2 1.90346 0.00005 -0.00136 -0.00169 -0.00299 1.90047 A3 2.11480 0.00005 0.00737 0.01172 0.01919 2.13399 A4 1.91385 -0.00011 0.00085 0.00330 0.00439 1.91824 A5 1.88092 -0.00018 -0.00856 -0.02041 -0.02886 1.85207 A6 1.18410 -0.00041 -0.00406 0.00021 -0.00377 1.18033 A7 2.19327 -0.00028 0.00305 -0.00654 -0.00349 2.18978 A8 1.99208 -0.00074 0.00027 0.00062 0.00088 1.99296 A9 2.09677 0.00103 -0.00349 0.00608 0.00258 2.09934 A10 1.79807 0.00018 -0.00191 0.00028 -0.00167 1.79639 A11 1.84537 0.00003 -0.00349 -0.00191 -0.00551 1.83986 A12 1.85893 -0.00014 -0.00491 -0.00344 -0.00849 1.85044 A13 1.99253 0.00002 -0.00349 0.00300 -0.00050 1.99203 A14 1.86469 -0.00060 0.00140 -0.00525 -0.00385 1.86084 A15 1.88375 0.00004 0.00006 -0.00339 -0.00334 1.88042 A16 1.88489 0.00047 0.00438 0.00182 0.00620 1.89110 A17 1.93620 0.00011 -0.00069 0.00265 0.00195 1.93815 A18 1.89876 -0.00007 -0.00158 0.00087 -0.00072 1.89804 A19 2.24076 -0.00019 -0.00117 -0.00249 -0.00374 2.23702 A20 2.15092 -0.00001 0.00281 0.00250 0.00533 2.15624 A21 1.88944 0.00019 -0.00185 -0.00016 -0.00198 1.88747 A22 2.01293 -0.00156 0.00308 -0.00919 -0.00612 2.00681 A23 1.92783 0.00002 -0.00456 0.00050 -0.00404 1.92378 A24 1.91355 0.00037 0.00522 -0.00071 0.00450 1.91805 A25 1.87121 0.00114 -0.00262 0.00828 0.00564 1.87685 A26 1.87022 0.00021 -0.00186 -0.00083 -0.00273 1.86750 A27 1.86127 -0.00007 0.00056 0.00292 0.00349 1.86476 A28 2.17059 0.00006 0.00430 0.00400 0.00835 2.17894 A29 2.23282 -0.00016 -0.00074 -0.00208 -0.00288 2.22994 A30 1.87923 0.00009 -0.00360 -0.00205 -0.00567 1.87356 A31 2.18487 0.00038 -0.00077 0.00275 0.00196 2.18684 A32 1.96511 -0.00111 0.00069 -0.00400 -0.00333 1.96178 A33 2.13320 0.00073 0.00008 0.00124 0.00130 2.13450 A34 2.21460 0.00015 0.00102 0.00062 0.00171 2.21631 A35 2.10056 0.00023 0.00227 0.00304 0.00545 2.10601 A36 1.93664 -0.00038 -0.00285 -0.00351 -0.00653 1.93011 A37 1.81835 -0.00010 -0.00960 -0.01152 -0.02115 1.79720 A38 1.75783 -0.00006 -0.00380 -0.00645 -0.01031 1.74752 A39 1.82760 0.00015 0.00104 0.00180 0.00259 1.83020 A40 1.77539 -0.00028 -0.00509 -0.00883 -0.01407 1.76133 A41 1.77297 -0.00002 -0.00852 -0.01061 -0.01922 1.75375 A42 1.85891 -0.00019 -0.00384 -0.00459 -0.00858 1.85033 A43 1.97083 -0.00201 0.00163 -0.00947 -0.00784 1.96300 A44 2.10840 0.00036 -0.00237 -0.00237 -0.00546 2.10294 A45 2.04727 0.00027 0.00395 0.01008 0.01320 2.06047 A46 2.00388 -0.00067 -0.01492 -0.01978 -0.03515 1.96873 A47 1.94932 -0.00016 -0.00010 -0.00161 -0.00171 1.94761 A48 1.73000 -0.00001 0.00489 0.00260 0.00743 1.73742 A49 1.95267 0.00008 0.00018 0.00032 0.00051 1.95318 A50 1.69564 -0.00003 -0.00033 -0.00068 -0.00102 1.69462 A51 1.65931 -0.00008 0.00406 0.00315 0.00705 1.66636 A52 1.98610 0.00003 0.00021 -0.00005 0.00013 1.98623 A53 1.72699 0.00011 0.00160 0.00320 0.00472 1.73171 A54 2.27762 0.00006 -0.00274 -0.00353 -0.00637 2.27124 A55 1.95411 -0.00002 0.00336 0.00575 0.00899 1.96309 A56 2.04229 -0.00003 0.00036 -0.00102 -0.00059 2.04170 A57 1.98980 -0.00157 -0.00412 -0.00507 -0.00919 1.98061 A58 2.20387 -0.00006 0.00053 0.00163 0.00219 2.20606 A59 1.93738 0.00004 0.00041 -0.00051 -0.00017 1.93721 A60 2.10135 0.00002 -0.00096 -0.00100 -0.00194 2.09941 A61 1.68772 -0.00008 0.00439 0.00456 0.00894 1.69665 A62 1.96260 -0.00001 0.00036 -0.00022 0.00011 1.96271 A63 1.79194 0.00022 0.00385 0.00660 0.01035 1.80228 A64 1.71109 0.00001 0.00525 0.00457 0.00981 1.72090 A65 1.96106 0.00003 -0.00009 -0.00017 -0.00028 1.96078 A66 1.68735 0.00007 0.00215 0.00234 0.00448 1.69184 A67 1.66594 -0.00010 -0.00368 -0.00694 -0.01080 1.65514 A68 1.90779 -0.00014 0.00188 0.00111 0.00292 1.91071 A69 1.65064 -0.00016 -0.00267 -0.00508 -0.00759 1.64304 A70 1.53990 -0.00009 0.00351 -0.00029 0.00318 1.54308 A71 1.98595 -0.00001 0.00199 0.00140 0.00336 1.98931 A72 1.54315 -0.00011 -0.00323 -0.00652 -0.00959 1.53356 A73 2.21749 0.00011 0.00279 0.00443 0.00727 2.22476 A74 1.90719 0.00000 0.00027 -0.00081 -0.00058 1.90661 A75 2.11415 -0.00012 -0.00357 -0.00408 -0.00766 2.10649 A76 2.21588 0.00024 0.00140 0.00230 0.00376 2.21964 A77 2.03679 -0.00002 0.00309 0.00444 0.00730 2.04410 A78 2.01464 -0.00023 -0.00348 -0.00578 -0.00915 2.00550 A79 1.82030 0.00022 -0.00656 -0.00251 -0.00898 1.81132 A80 1.97858 -0.00029 0.00091 -0.00005 0.00102 1.97960 A81 2.30830 0.00015 0.00411 0.00680 0.01068 2.31899 A82 1.67587 0.00027 0.00129 0.00527 0.00648 1.68236 A83 2.02220 -0.00055 -0.00999 -0.01626 -0.02585 1.99635 A84 2.14980 0.00026 0.00511 0.00785 0.01285 2.16264 A85 1.97289 -0.00002 -0.00320 -0.00163 -0.00486 1.96803 A86 1.67669 0.00002 0.00170 0.00179 0.00349 1.68019 A87 2.07019 0.00001 0.00265 0.00192 0.00458 2.07477 A88 1.69075 -0.00001 0.00106 0.00050 0.00157 1.69232 A89 2.07361 0.00002 0.00174 0.00135 0.00311 2.07671 A90 2.03387 0.00008 -0.00235 -0.00031 -0.00269 2.03117 A91 1.60360 -0.00015 0.00019 -0.00198 -0.00178 1.60181 A92 2.00462 -0.00014 -0.00025 -0.00198 -0.00222 2.00239 A93 1.73922 0.00007 0.00073 0.00180 0.00242 1.74164 A94 2.08036 0.00007 0.00267 0.00258 0.00522 2.08558 A95 1.45587 0.00004 0.00106 0.00209 0.00309 1.45896 A96 1.68468 0.00001 0.00106 0.00135 0.00242 1.68709 A97 1.68399 0.00008 0.00223 0.00191 0.00414 1.68813 A98 1.50097 0.00005 0.00018 0.00031 0.00048 1.50145 A99 1.69059 -0.00005 -0.00297 -0.00310 -0.00618 1.68441 A100 1.66699 -0.00022 -0.00165 -0.00349 -0.00513 1.66186 A101 1.70917 -0.00002 -0.00053 -0.00083 -0.00137 1.70780 A102 2.62105 -0.00002 0.00027 -0.00009 0.00017 2.62122 A103 1.70121 0.00009 0.00204 0.00262 0.00464 1.70585 A104 2.61673 0.00009 0.00237 0.00290 0.00525 2.62198 A105 2.01129 -0.00008 -0.00520 -0.00404 -0.00925 2.00204 A106 2.01822 -0.00025 0.00249 -0.00084 0.00162 2.01984 A107 1.58279 -0.00020 -0.00233 -0.00474 -0.00698 1.57581 A108 2.06962 0.00031 0.00284 0.00498 0.00784 2.07747 A109 1.74717 0.00011 0.00467 0.00541 0.00996 1.75714 A110 1.42382 0.00000 -0.00233 -0.00405 -0.00628 1.41754 A111 1.68060 0.00005 -0.00114 -0.00110 -0.00235 1.67825 A112 1.60818 -0.00005 0.00005 -0.00104 -0.00106 1.60712 A113 1.72398 0.00005 0.00163 0.00222 0.00382 1.72780 A114 2.62653 0.00007 0.00151 0.00208 0.00343 2.62996 D1 2.39007 0.00033 0.01118 0.01693 0.02840 2.41847 D2 0.49938 0.00021 0.01413 0.02039 0.03465 0.53403 D3 0.05909 0.00015 0.00854 0.00649 0.01503 0.07412 D4 -1.83160 0.00004 0.01149 0.00995 0.02128 -1.81032 D5 -1.25145 0.00061 0.01259 0.00484 0.01750 -1.23395 D6 3.14105 0.00049 0.01554 0.00830 0.02375 -3.11839 D7 -0.51811 -0.00025 -0.01510 -0.02169 -0.03687 -0.55498 D8 -2.43451 0.00003 -0.00687 -0.01111 -0.01853 -2.45303 D9 1.80902 -0.00002 -0.01326 -0.01303 -0.02609 1.78293 D10 -0.10738 0.00027 -0.00504 -0.00246 -0.00775 -0.11513 D11 3.06876 -0.00054 -0.01981 -0.01763 -0.03732 3.03144 D12 1.15237 -0.00025 -0.01158 -0.00705 -0.01898 1.13339 D13 3.00483 0.00008 0.01800 0.01830 0.03628 3.04111 D14 -0.67708 -0.00021 -0.01454 -0.01181 -0.02682 -0.70391 D15 0.53653 -0.00024 0.01474 0.00780 0.02259 0.55912 D16 3.13780 -0.00052 -0.01780 -0.02230 -0.04052 3.09729 D17 -1.24018 0.00004 0.02567 0.03164 0.05747 -1.18271 D18 1.36110 -0.00025 -0.00687 0.00154 -0.00563 1.35547 D19 0.28354 0.00053 -0.00712 -0.00346 -0.01050 0.27304 D20 3.00500 0.00087 -0.00388 -0.00846 -0.01265 2.99234 D21 -1.45381 0.00071 -0.00107 0.00212 0.00128 -1.45252 D22 2.63214 -0.00006 0.00200 -0.00951 -0.00750 2.62463 D23 -1.56864 0.00013 0.00636 -0.00904 -0.00269 -1.57133 D24 0.47079 -0.00024 0.00527 -0.01244 -0.00716 0.46363 D25 -0.55949 0.00011 -0.00241 -0.00568 -0.00809 -0.56758 D26 1.52292 0.00030 0.00195 -0.00521 -0.00327 1.51965 D27 -2.72084 -0.00006 0.00087 -0.00861 -0.00774 -2.72858 D28 -3.11384 -0.00011 -0.00445 -0.00021 -0.00467 -3.11851 D29 -0.01924 0.00001 -0.00843 0.00301 -0.00541 -0.02466 D30 0.53613 0.00018 0.00723 0.00824 0.01550 0.55162 D31 -2.52817 0.00021 0.01137 0.01095 0.02253 -2.50564 D32 2.48396 0.00010 -0.00021 0.00387 0.00357 2.48752 D33 -0.58034 0.00013 0.00394 0.00659 0.01061 -0.56974 D34 2.52887 -0.00014 -0.00893 -0.01121 -0.02024 2.50863 D35 -0.57284 -0.00011 -0.00715 -0.00614 -0.01329 -0.58614 D36 0.59109 -0.00019 -0.00249 -0.00797 -0.01047 0.58062 D37 -2.51063 -0.00016 -0.00071 -0.00290 -0.00352 -2.51415 D38 0.70464 -0.00006 0.00515 0.00504 0.01010 0.71473 D39 -2.72851 -0.00011 0.00681 0.00521 0.01202 -2.71649 D40 2.60924 0.00009 -0.00043 0.00318 0.00266 2.61189 D41 -0.82391 0.00005 0.00123 0.00335 0.00458 -0.81933 D42 -1.09813 -0.00065 -0.01618 -0.03478 -0.05095 -1.14908 D43 1.02657 -0.00026 -0.02098 -0.03013 -0.05110 0.97547 D44 3.07274 -0.00011 -0.01981 -0.02669 -0.04652 3.02621 D45 3.11409 -0.00024 -0.01882 -0.03127 -0.05008 3.06400 D46 -1.04440 0.00015 -0.02362 -0.02662 -0.05023 -1.09462 D47 1.00177 0.00030 -0.02246 -0.02319 -0.04566 0.95611 D48 1.03474 -0.00051 -0.01922 -0.03501 -0.05422 0.98052 D49 -3.12375 -0.00012 -0.02402 -0.03036 -0.05437 3.10507 D50 -1.07758 0.00004 -0.02286 -0.02692 -0.04979 -1.12737 D51 2.12190 0.00029 0.01708 0.00269 0.01977 2.14167 D52 -2.01052 0.00023 0.01622 0.00425 0.02047 -1.99005 D53 0.09244 0.00059 0.01705 0.00900 0.02605 0.11849 D54 -1.69692 -0.00008 -0.00393 -0.00485 -0.00877 -1.70569 D55 0.07562 -0.00010 -0.00209 -0.00436 -0.00648 0.06915 D56 1.37662 -0.00011 -0.00742 -0.00712 -0.01466 1.36196 D57 -3.13403 -0.00013 -0.00559 -0.00664 -0.01236 3.13679 D58 1.71743 0.00007 -0.00285 -0.00376 -0.00673 1.71070 D59 -0.06475 -0.00001 -0.00657 -0.00879 -0.01532 -0.08007 D60 -1.36038 0.00011 0.00058 -0.00140 -0.00077 -1.36115 D61 3.14062 0.00002 -0.00313 -0.00642 -0.00936 3.13126 D62 -2.90270 -0.00001 0.04081 0.04177 0.08257 -2.82013 D63 0.24234 0.00009 0.04346 0.04786 0.09131 0.33366 D64 1.22558 0.00015 0.04665 0.04101 0.08768 1.31326 D65 -1.91256 0.00025 0.04930 0.04711 0.09642 -1.81615 D66 -0.76704 -0.00042 0.04817 0.03410 0.08227 -0.68477 D67 2.37800 -0.00032 0.05082 0.04019 0.09100 2.46901 D68 -1.70844 -0.00010 -0.00292 -0.00130 -0.00417 -1.71261 D69 0.15396 0.00010 0.00347 0.00809 0.01157 0.16552 D70 1.40014 -0.00014 -0.00437 -0.00553 -0.00993 1.39021 D71 -3.02064 0.00007 0.00202 0.00387 0.00580 -3.01484 D72 1.74964 0.00005 0.00655 0.00514 0.01167 1.76130 D73 -0.00732 -0.00004 0.00187 0.00056 0.00239 -0.00493 D74 -1.35741 0.00008 0.00796 0.00942 0.01738 -1.34003 D75 -3.11437 -0.00001 0.00328 0.00483 0.00810 -3.10627 D76 -3.10229 -0.00010 0.00632 -0.01024 -0.00392 -3.10620 D77 0.04264 0.00000 0.00887 -0.00436 0.00452 0.04716 D78 -1.80996 0.00019 -0.00619 -0.00457 -0.01087 -1.82083 D79 -0.12056 -0.00004 -0.01011 -0.01237 -0.02254 -0.14310 D80 1.60047 0.00015 -0.00841 -0.00559 -0.01419 1.58628 D81 -2.99331 -0.00007 -0.01233 -0.01339 -0.02585 -3.01916 D82 1.82173 -0.00013 -0.00180 -0.00676 -0.00841 1.81331 D83 0.29479 0.00003 0.00030 0.00058 0.00084 0.29564 D84 -1.56861 -0.00010 0.00010 -0.00615 -0.00584 -1.57445 D85 -3.09555 0.00006 0.00219 0.00118 0.00342 -3.09213 D86 -1.73288 -0.00010 -0.00892 -0.00869 -0.01754 -1.75042 D87 1.25653 -0.00009 -0.00078 0.00118 0.00042 1.25695 D88 0.10578 -0.00015 -0.01601 -0.01904 -0.03501 0.07077 D89 3.09518 -0.00014 -0.00786 -0.00916 -0.01704 3.07814 D90 1.74869 0.00001 -0.00418 -0.00480 -0.00885 1.73984 D91 -1.08859 0.00002 -0.00390 -0.00501 -0.00874 -1.09733 D92 -0.13470 0.00010 0.00711 0.00921 0.01651 -0.11820 D93 -2.97199 0.00011 0.00739 0.00900 0.01662 -2.95537 D94 -1.71485 0.00011 0.00862 0.01016 0.01855 -1.69630 D95 1.11014 0.00006 0.00609 0.00763 0.01350 1.12364 D96 0.13494 -0.00007 -0.00376 -0.00599 -0.00969 0.12525 D97 2.95993 -0.00012 -0.00629 -0.00852 -0.01474 2.94519 D98 1.77764 -0.00028 -0.00171 -0.00455 -0.00602 1.77162 D99 -1.16361 -0.00025 -0.00762 -0.00993 -0.01749 -1.18111 D100 -0.07389 0.00008 0.00822 0.01030 0.01843 -0.05546 D101 -3.01514 0.00011 0.00231 0.00492 0.00696 -3.00818 D102 -2.43410 -0.00013 -0.01446 -0.01519 -0.02936 -2.46345 D103 0.18384 0.00005 -0.01502 -0.00720 -0.02203 0.16181 D104 1.23527 -0.00012 0.01237 0.00570 0.01714 1.25241 D105 -2.42998 0.00006 0.01181 0.01369 0.02447 -2.40551 D106 2.44867 0.00015 0.00882 0.00823 0.01708 2.46574 D107 0.15358 -0.00007 0.00716 0.00379 0.01100 0.16459 D108 -1.20134 0.00017 -0.01863 -0.01542 -0.03364 -1.23497 D109 2.78677 -0.00004 -0.02028 -0.01986 -0.03971 2.74706 D110 -0.51229 0.00006 -0.00060 -0.00065 -0.00116 -0.51345 D111 2.29902 0.00005 -0.00065 -0.00029 -0.00092 2.29811 D112 -2.49519 -0.00001 -0.00172 -0.00137 -0.00300 -2.49819 D113 0.31612 -0.00002 -0.00177 -0.00101 -0.00275 0.31337 D114 -0.74071 0.00001 -0.00338 -0.00155 -0.00489 -0.74560 D115 -2.48840 0.00001 -0.00474 -0.00261 -0.00729 -2.49569 D116 2.99527 -0.00002 -0.00577 -0.00456 -0.01030 2.98497 D117 1.05454 0.00000 0.00188 0.00109 0.00294 1.05748 D118 -0.69316 0.00001 0.00052 0.00002 0.00055 -0.69261 D119 -1.49267 -0.00002 -0.00051 -0.00193 -0.00246 -1.49514 D120 0.56480 0.00002 0.01423 0.01598 0.03016 0.59497 D121 -2.41830 0.00000 0.00555 0.00524 0.01089 -2.40742 D122 2.57348 0.00005 0.01557 0.01715 0.03268 2.60616 D123 -0.40962 0.00004 0.00689 0.00641 0.01340 -0.39622 D124 0.74508 -0.00008 0.00063 0.00043 0.00089 0.74597 D125 2.52116 -0.00007 0.00122 0.00139 0.00232 2.52349 D126 -2.98430 -0.00003 0.00168 0.00178 0.00320 -2.98110 D127 -0.99375 -0.00005 -0.00471 -0.00459 -0.00927 -1.00302 D128 0.78234 -0.00004 -0.00412 -0.00364 -0.00784 0.77449 D129 1.56005 -0.00001 -0.00366 -0.00325 -0.00696 1.55309 D130 -1.68945 -0.00030 -0.01378 -0.01770 -0.03155 -1.72100 D131 2.93426 -0.00009 -0.01231 -0.01439 -0.02679 2.90747 D132 1.32237 -0.00028 -0.00722 -0.00963 -0.01684 1.30553 D133 -0.33710 -0.00007 -0.00575 -0.00632 -0.01209 -0.34919 D134 1.55656 -0.00008 -0.00160 -0.00116 -0.00283 1.55374 D135 -3.05441 0.00000 0.00065 0.00085 0.00144 -3.05297 D136 -1.30116 -0.00006 -0.00162 -0.00187 -0.00353 -1.30469 D137 0.37105 0.00002 0.00063 0.00014 0.00074 0.37179 D138 -0.60669 0.00000 -0.00814 -0.00842 -0.01652 -0.62321 D139 2.33675 -0.00001 -0.00163 -0.00210 -0.00367 2.33308 D140 -2.61147 -0.00001 -0.01070 -0.01111 -0.02192 -2.63339 D141 0.33197 -0.00003 -0.00418 -0.00479 -0.00907 0.32290 D142 -0.75066 -0.00002 -0.00187 -0.00349 -0.00529 -0.75595 D143 3.01273 -0.00010 -0.00310 -0.00548 -0.00848 3.00424 D144 -2.52246 -0.00004 -0.00535 -0.00677 -0.01203 -2.53448 D145 1.04427 -0.00001 0.00502 0.00473 0.00982 1.05408 D146 -1.47554 -0.00009 0.00379 0.00274 0.00663 -1.46891 D147 -0.72753 -0.00003 0.00153 0.00144 0.00308 -0.72445 D148 0.50393 -0.00004 0.00046 0.00080 0.00113 0.50506 D149 -2.28720 -0.00001 0.00246 0.00283 0.00514 -2.28206 D150 2.48992 0.00001 0.00177 0.00198 0.00371 2.49363 D151 -0.30121 0.00004 0.00378 0.00400 0.00772 -0.29349 D152 0.71237 0.00003 0.00347 0.00309 0.00656 0.71892 D153 2.45090 0.00004 0.00521 0.00498 0.01017 2.46107 D154 -3.02487 0.00006 0.00620 0.00632 0.01251 -3.01237 D155 -1.06020 -0.00002 -0.00324 -0.00294 -0.00618 -1.06638 D156 0.67834 -0.00001 -0.00150 -0.00106 -0.00257 0.67576 D157 1.48575 0.00000 -0.00051 0.00029 -0.00023 1.48552 D158 -0.06168 0.00013 0.01094 0.01431 0.02513 -0.03655 D159 2.14392 -0.00021 0.00181 0.00197 0.00399 2.14790 D160 -1.98030 0.00030 0.00985 0.01467 0.02435 -1.95595 D161 0.22530 -0.00003 0.00072 0.00233 0.00320 0.22850 D162 -0.63853 0.00013 0.00642 0.00886 0.01533 -0.62321 D163 -2.33171 0.00024 0.00636 0.01025 0.01673 -2.31498 D164 3.11736 0.00016 0.00643 0.00910 0.01567 3.13303 D165 1.06164 -0.00005 0.00177 -0.00026 0.00139 1.06303 D166 -0.63154 0.00006 0.00171 0.00114 0.00279 -0.62875 D167 -1.46566 -0.00003 0.00178 -0.00002 0.00173 -1.46392 D168 0.08322 -0.00005 -0.00658 -0.00490 -0.01147 0.07174 D169 -2.38937 -0.00009 -0.00319 -0.01093 -0.01417 -2.40354 D170 2.07048 -0.00005 -0.00458 -0.00319 -0.00781 2.06267 D171 -0.40210 -0.00009 -0.00120 -0.00922 -0.01051 -0.41261 D172 0.53500 -0.00001 0.00093 0.00017 0.00113 0.53614 D173 3.03556 -0.00014 0.00194 -0.00008 0.00182 3.03738 D174 2.20344 -0.00019 -0.00055 -0.00342 -0.00401 2.19943 D175 -0.98981 0.00014 -0.00139 0.00344 0.00209 -0.98772 D176 1.51074 0.00001 -0.00037 0.00318 0.00279 1.51353 D177 0.67863 -0.00004 -0.00287 -0.00015 -0.00305 0.67557 D178 -1.54892 -0.00003 -0.00056 -0.00177 -0.00234 -1.55127 D179 3.06128 -0.00004 -0.00151 -0.00316 -0.00469 3.05660 D180 1.29815 -0.00003 -0.00163 -0.00235 -0.00392 1.29423 D181 -0.37483 -0.00004 -0.00258 -0.00374 -0.00626 -0.38109 D182 1.77766 0.00016 0.00998 0.01253 0.02260 1.80025 D183 -2.91304 0.00010 0.00995 0.01121 0.02120 -2.89184 D184 -1.18694 0.00014 0.00427 0.00699 0.01129 -1.17565 D185 0.40555 0.00008 0.00423 0.00567 0.00990 0.41545 D186 -0.99156 0.00007 0.01084 0.00793 0.01871 -0.97286 D187 -2.66788 0.00002 0.01205 0.00898 0.02106 -2.64681 D188 1.43626 0.00027 0.00533 0.01401 0.01934 1.45560 D189 -0.24005 0.00022 0.00654 0.01506 0.02170 -0.21835 D190 0.79187 0.00011 -0.00361 -0.00329 -0.00702 0.78485 D191 2.47652 0.00007 -0.00649 -0.00618 -0.01289 2.46363 D192 -1.25263 0.00002 -0.00027 -0.00203 -0.00230 -1.25493 D193 0.43202 -0.00001 -0.00315 -0.00492 -0.00817 0.42385 D194 1.00257 0.00000 -0.00089 -0.00060 -0.00151 1.00106 D195 -0.98982 0.00003 0.00189 0.00065 0.00256 -0.98726 D196 -1.06680 -0.00001 -0.00014 -0.00084 -0.00099 -1.06779 D197 0.98079 0.00005 -0.00241 -0.00136 -0.00382 0.97697 D198 -0.73876 -0.00001 -0.00009 0.00012 0.00005 -0.73871 D199 -0.75595 0.00000 -0.00140 0.00046 -0.00093 -0.75687 D200 0.72869 0.00004 0.00131 0.00257 0.00386 0.73256 D201 0.71150 0.00005 0.00000 0.00291 0.00289 0.71439 D202 0.78282 0.00010 0.00305 0.00456 0.00760 0.79042 D203 0.87124 0.00001 0.00262 0.00453 0.00713 0.87836 D204 -0.72895 0.00008 0.00333 0.00492 0.00823 -0.72073 D205 -0.64054 -0.00002 0.00290 0.00489 0.00776 -0.63278 D206 1.03937 0.00001 0.00064 0.00094 0.00159 1.04097 D207 -0.98177 0.00012 0.00594 0.00548 0.01152 -0.97025 D208 -0.81462 -0.00018 -0.00435 -0.00657 -0.01092 -0.82554 D209 -0.93356 0.00011 -0.01512 -0.01351 -0.02866 -0.96221 D210 0.61236 -0.00019 -0.00671 -0.01077 -0.01740 0.59496 D211 0.49343 0.00010 -0.01749 -0.01771 -0.03514 0.45829 Item Value Threshold Converged? Maximum Force 0.003899 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.206722 0.001800 NO RMS Displacement 0.036187 0.001200 NO Predicted change in Energy=-2.359196D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.102379 1.848989 -4.013736 2 6 0 -5.250331 -1.909826 -7.064438 3 34 0 -4.793494 -0.853029 1.412042 4 6 0 -4.441458 -0.630469 -7.103417 5 48 0 -2.228576 -0.383872 0.716816 6 6 0 -4.156433 -0.108837 -8.523815 7 48 0 -5.942796 1.573321 1.151307 8 6 0 -3.259133 -1.000368 -9.367174 9 48 0 -5.821897 -2.395970 -0.600019 10 8 0 -2.649427 -0.644833 -10.380912 11 1 0 -5.095796 0.028547 -9.072847 12 34 0 -1.405298 1.612371 -3.710866 13 8 0 -5.180020 -2.791185 -6.168818 14 34 0 -5.649417 3.924189 -3.155796 15 8 0 -6.148941 -2.031621 -8.076880 16 34 0 -5.338956 -0.646838 -3.314497 17 8 0 -3.198967 -2.301736 -8.882389 18 34 0 -0.790816 1.880614 1.061646 19 1 0 -6.674828 -2.861653 -8.015450 20 34 0 -0.710357 -2.142223 -0.653538 21 1 0 -2.590488 -2.859810 -9.417787 22 48 0 -1.093868 -0.997911 -3.050779 23 16 0 -5.469073 0.699614 -6.163953 24 48 0 -1.066900 2.961790 -1.386979 25 34 0 -8.458231 2.002474 0.264135 26 1 0 -3.513870 -0.806986 -6.557465 27 34 0 -4.824750 3.993841 1.608246 28 34 0 -4.580496 -4.462012 -1.884747 29 1 0 -3.673826 0.872196 -8.470517 30 34 0 -8.536778 -2.435287 -1.096651 31 48 0 -4.303564 4.683435 -0.938778 32 48 0 -7.821815 2.589125 -2.285897 33 48 0 -8.095229 -0.870689 -3.222093 34 48 0 -4.065709 -3.049196 -4.145654 35 48 0 -2.207809 3.797607 2.441699 36 48 0 -1.955276 -4.568901 -1.116493 37 34 0 -1.798873 5.619176 -1.666612 38 34 0 -1.539785 -2.694540 -5.197526 39 48 0 -1.048305 6.398761 0.741763 40 34 0 -0.936668 6.008020 3.256594 41 48 0 -0.510295 -4.860843 -4.086297 42 34 0 -0.356720 -6.477485 -2.129364 43 48 0 -9.909858 -0.338125 0.033016 44 34 0 -9.389642 1.300706 -4.220518 45 34 0 -12.520488 -0.040817 -0.520613 46 48 0 -11.491362 0.888287 -2.654951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.975266 0.000000 3 Se 6.100623 8.554311 0.000000 4 C 3.976030 1.514117 8.525638 0.000000 5 Cd 5.556520 8.485720 2.698565 8.131033 0.000000 6 C 4.916993 2.563193 9.984034 1.539763 9.443597 7 Cd 5.490063 8.950435 2.697416 8.674743 4.220760 8 C 6.122842 3.177196 10.888869 2.580565 10.155243 9 Cd 5.712257 6.507822 2.736178 6.878720 4.323720 10 O 6.990790 4.400444 11.988083 3.735446 11.108770 11 H 5.467677 2.795510 10.526227 2.177410 10.209237 12 Se 2.724328 6.199726 6.618327 5.075234 4.926168 13 O 5.228471 1.258520 7.834239 2.467315 7.868808 14 Se 2.726874 7.033668 6.664800 6.147177 6.727455 15 O 5.979690 1.359181 9.657430 2.413785 9.767979 16 Se 2.871796 3.957910 4.762375 3.893801 5.098538 17 O 6.461304 2.768868 10.517442 2.738916 9.836899 18 Se 6.060276 10.014387 4.859733 9.289831 2.704432 19 H 6.694875 1.959487 9.820977 3.286020 10.107473 20 Se 6.223063 7.859072 4.754014 7.603121 2.697157 21 H 7.325460 3.676341 11.232346 3.708417 10.438938 22 Cd 4.252441 5.849549 5.798706 5.269273 3.982383 23 S 2.795059 2.769097 7.762913 1.925540 7.682431 24 Cd 4.165610 8.571305 6.022862 7.547822 4.119331 25 Se 6.107142 8.905318 4.785591 8.794753 6.686416 26 H 3.724393 2.118626 8.071716 1.090707 7.399065 27 Se 6.060437 10.499993 4.850940 9.870371 5.167121 28 Se 6.677569 5.813049 4.892744 6.475691 5.378744 29 H 4.582650 3.493147 10.094307 2.171687 9.384750 30 Se 6.821166 6.833105 4.775904 7.490678 6.876801 31 Cd 4.186875 9.049374 6.034801 8.139985 5.720503 32 Cd 4.167425 7.048939 5.890154 6.708286 7.009944 33 Cd 4.895529 4.892532 5.690077 5.335956 7.083051 34 Cd 4.900098 3.349745 6.020034 3.839243 5.841458 35 Cd 7.004223 11.497755 5.419813 10.756685 4.523319 36 Cd 7.361615 7.301103 5.315701 7.585222 4.577137 37 Se 5.002943 9.886099 7.767580 8.694835 6.473172 38 Se 5.349009 4.227208 7.593693 4.038875 6.386945 39 Cd 7.255519 12.150161 8.189272 11.066635 6.884604 40 Se 8.954158 13.704877 8.084025 12.793862 6.998269 41 Cd 7.611188 6.328173 8.039907 6.515606 6.787169 42 Se 9.322606 8.316603 7.991309 8.695624 6.981168 43 Cd 7.408541 8.634541 5.323911 8.995418 7.711794 44 Se 5.319636 5.960646 7.582142 6.043598 8.859793 45 Se 9.307945 9.958415 8.006328 10.437994 10.371710 46 Cd 7.574056 8.137781 8.027083 8.473289 9.939135 6 7 8 9 10 6 C 0.000000 7 Cd 9.981419 0.000000 8 C 1.520273 11.156360 0.000000 9 Cd 8.413757 4.340165 9.240048 0.000000 10 O 2.450952 12.196662 1.235237 10.430576 0.000000 11 H 1.096683 10.374828 2.125706 8.842755 2.854680 12 Se 5.804807 6.650649 6.500533 6.726850 7.150688 13 O 3.713319 8.556575 4.138395 5.619584 5.362133 14 Se 6.878221 4.915667 8.279247 6.819542 9.059702 15 O 2.804807 9.909467 3.328564 7.492874 4.413428 16 Se 5.368873 5.023657 6.409801 3.265132 7.560938 17 O 2.419530 11.100438 1.390035 8.688285 2.300629 18 Se 10.352118 5.161915 11.097429 6.808970 11.864419 19 H 3.765468 10.209519 4.118072 7.478835 5.168516 20 Se 8.829007 6.666419 9.150276 5.118114 10.031151 21 H 3.289259 11.941372 1.976657 9.402670 2.416031 22 Cd 6.334341 6.912370 6.677216 5.505911 7.501685 23 S 2.818788 7.382466 4.246692 6.376872 5.247921 24 Cd 8.361123 5.669665 9.175406 7.206587 9.818500 25 Se 10.009554 2.701603 11.349440 5.200320 12.412391 26 H 2.183307 8.425599 2.827853 6.583542 3.923302 27 Se 10.951588 2.705132 12.159487 6.833771 13.037992 28 Se 7.950295 6.891932 8.349593 2.731324 9.512345 29 H 1.094612 9.910565 2.117182 8.788621 2.645823 30 Se 8.930989 5.277405 9.915346 2.760212 11.138408 31 Cd 8.973310 4.090030 10.219310 7.248315 10.967246 32 Cd 7.721764 4.046843 9.156801 5.629656 10.136140 33 Cd 6.648518 5.452777 7.820912 3.790751 8.997581 34 Cd 5.274679 7.276601 5.666792 4.010291 6.831197 35 Cd 11.802539 4.534610 12.789656 7.789356 13.577542 36 Cd 8.922201 7.666167 9.083403 4.465326 10.085118 37 Se 9.240641 6.440630 10.259111 9.031329 10.765698 38 Se 4.959527 8.826598 4.817919 6.289889 5.683317 39 Cd 11.741389 6.885393 12.721064 10.096279 13.262342 40 Se 13.658728 7.011426 14.624324 10.457818 15.270087 41 Cd 7.454358 9.916806 7.095565 6.814899 7.872281 42 Se 9.792165 10.333563 9.529360 6.990409 10.361679 43 Cd 10.313769 4.543323 11.534049 4.620269 12.698733 44 Se 6.920380 6.388393 8.328635 6.285080 9.336278 45 Se 11.576411 6.976159 12.843484 7.100998 13.965249 46 Cd 9.446640 6.763391 10.788445 6.866726 11.841484 11 12 13 14 15 11 H 0.000000 12 Se 6.699187 0.000000 13 O 4.048625 6.299315 0.000000 14 Se 7.105914 4.864683 7.375289 0.000000 15 O 2.519000 7.405600 2.270781 7.741980 0.000000 16 Se 5.802919 4.553548 3.573602 4.584306 5.025335 17 O 3.010723 6.729200 3.395232 8.806856 3.069879 18 Se 11.165614 4.819378 9.662837 6.750482 11.292818 19 H 3.459001 8.143358 2.376860 8.409242 0.984522 20 Se 9.738022 4.891541 7.128629 8.213218 9.203067 21 H 3.839031 7.346702 4.155260 9.725853 3.891853 22 Cd 7.303036 2.710401 5.443770 6.707541 7.203055 23 S 3.008542 4.833739 3.502749 4.413550 3.403109 24 Cd 9.160157 2.708485 8.537005 5.005435 9.773232 25 Se 10.118378 8.105348 8.666528 4.824765 9.548783 26 H 3.086705 4.289813 2.619952 6.206120 3.279017 27 Se 11.396612 6.756997 10.326932 4.835393 11.483089 28 Se 8.491139 7.093287 4.637279 8.549066 6.834423 29 H 1.759700 5.324317 4.581136 6.439245 3.835792 30 Se 9.029426 8.606722 6.092731 7.281474 7.388390 31 Cd 9.405247 5.051321 9.164684 2.702395 9.972456 32 Cd 7.749221 6.645018 7.141701 2.694148 7.595083 33 Cd 6.636004 7.152599 4.568363 5.383052 5.357682 34 Cd 5.900068 5.384890 2.324102 7.219144 4.563973 35 Cd 12.455161 6.578247 11.242207 6.572110 12.655153 36 Cd 9.710971 6.726170 6.251818 9.483565 8.513025 37 Se 9.847697 4.515346 10.121076 4.462884 10.888035 38 Se 5.922713 4.558259 3.768828 8.053900 5.474894 39 Cd 12.380968 6.546974 12.218114 6.518029 13.223324 40 Se 14.320179 8.251474 13.574625 8.226244 14.840864 41 Cd 8.354558 6.545570 5.516042 10.220234 7.464823 42 Se 10.630110 8.309418 7.291791 11.715844 9.417456 43 Cd 10.306618 9.494663 8.176284 6.818152 9.098507 44 Se 6.603075 8.006662 6.185496 4.691011 6.039708 45 Se 11.325704 11.681532 9.661740 8.359251 10.082513 46 Cd 9.101198 10.167003 8.106714 6.602717 8.152584 16 17 18 19 20 16 Se 0.000000 17 O 6.190287 0.000000 18 Se 6.798839 11.053283 0.000000 19 H 5.365530 3.625838 11.811196 0.000000 20 Se 5.544439 8.598408 4.373962 9.502118 0.000000 21 H 7.049927 0.984045 11.641690 4.318378 8.992324 22 Cd 4.267735 6.335540 5.028895 7.698610 2.683896 23 S 3.154246 4.642346 8.688506 4.191003 7.815759 24 Cd 5.915064 9.403807 2.690897 10.454567 5.168753 25 Se 5.436482 11.394954 7.709742 9.766871 8.834601 26 H 3.724705 2.781854 8.525788 4.042157 6.670750 27 Se 6.784815 12.342240 4.586625 11.959770 7.726266 28 Se 4.144273 7.452678 7.954358 6.673297 4.677101 29 H 5.627136 3.235580 10.009534 4.811936 8.886734 30 Se 4.282927 9.440751 9.126071 7.177633 7.844431 31 Cd 5.926878 10.635492 4.919034 10.612752 7.718944 32 Cd 4.206432 9.423638 7.819397 7.990891 8.696153 33 Cd 2.766892 7.619727 8.903625 5.381240 7.921528 34 Cd 2.843115 4.873048 7.883142 4.670973 4.927054 35 Cd 7.917762 12.900362 2.754501 13.177706 6.863266 36 Cd 5.626996 8.185104 6.906265 8.531381 2.766390 37 Se 7.383132 10.805949 4.736709 11.662209 7.902563 38 Se 4.708777 4.060221 7.789109 5.859803 4.651971 39 Cd 9.192573 13.150981 4.536770 13.932042 8.660801 40 Se 10.336658 14.883714 4.677023 15.448512 9.042500 41 Cd 6.455190 6.064691 8.486887 7.578685 4.383464 42 Se 7.760390 8.433184 8.957053 9.361556 4.593214 43 Cd 5.674002 11.330326 9.441282 9.033904 9.399837 44 Se 4.584961 8.546057 10.108281 6.252756 9.995354 45 Se 7.729648 12.724850 11.990856 9.914708 11.996365 46 Cd 6.375243 10.849933 11.370993 8.123792 11.376279 21 22 23 24 25 21 H 0.000000 22 Cd 6.800392 0.000000 23 S 5.616332 5.631683 0.000000 24 Cd 10.035249 4.295135 6.878666 0.000000 25 Se 12.321194 8.615382 7.207831 7.634018 0.000000 26 H 3.639802 4.264939 2.499503 6.850201 8.881104 27 Se 13.173377 7.780976 8.466060 4.915073 4.355957 28 Se 7.954488 5.051357 6.763399 8.228363 7.838629 29 H 3.999852 6.287053 2.927957 7.831920 10.023083 30 Se 10.236205 7.828255 6.701938 9.220185 4.642373 31 Cd 11.477315 6.858599 6.673207 3.693364 5.088793 32 Cd 10.388529 7.662711 4.913753 6.824647 2.692926 33 Cd 8.523228 7.004612 4.244654 8.212974 4.532176 34 Cd 5.477913 3.773375 4.482916 7.261893 8.016225 35 Cd 13.605699 7.375986 9.710337 4.081548 6.857992 36 Cd 8.499174 4.151561 8.098202 7.587732 9.347594 37 Se 11.515231 6.796969 7.609109 2.770502 7.820190 38 Se 4.352229 2.772348 5.281436 6.836516 9.987821 39 Cd 13.831700 8.312413 9.985609 4.042853 8.629164 40 Se 15.556781 9.428188 11.724699 5.555110 9.031783 41 Cd 6.062683 4.041671 7.734651 8.293956 11.366665 42 Se 8.437915 5.605187 9.691481 9.495019 11.969670 43 Cd 12.216782 9.363054 7.694148 9.544827 2.763881 44 Se 9.515777 8.687450 4.416913 8.947412 4.633801 45 Se 13.627594 11.742462 9.061897 11.872275 4.614412 46 Cd 11.790239 10.574607 6.972565 10.704045 4.354580 26 27 28 29 30 26 H 0.000000 27 Se 9.562698 0.000000 28 Se 6.027537 9.152165 0.000000 29 H 2.550491 10.613706 8.523391 0.000000 30 Se 7.596148 7.901222 4.514519 9.431948 0.000000 31 Cd 7.895440 2.689704 9.198410 8.464584 8.283793 32 Cd 6.952572 5.110771 7.770818 7.642197 5.212504 33 Cd 5.667241 7.595516 5.199947 7.080425 2.675899 34 Cd 3.338992 9.126220 2.715282 5.851096 5.446445 35 Cd 10.192792 2.753458 9.621283 11.392264 9.561628 36 Cd 6.795984 9.432849 2.737411 9.308094 6.918733 37 Se 8.255738 4.745772 10.460180 8.505432 10.516587 38 Se 3.051115 10.091778 4.831603 5.290388 8.114327 39 Cd 10.548959 4.560260 11.718845 11.059041 11.725929 40 Se 12.223012 4.678798 12.220165 13.091747 12.165601 41 Cd 5.617997 11.377512 4.644613 7.880169 8.902008 42 Se 7.856859 11.982558 4.686390 10.258227 9.182549 43 Cd 9.195811 6.863352 7.006166 10.614285 2.749470 44 Se 6.665463 7.878179 7.860829 7.135592 4.944043 45 Se 10.869672 8.946222 9.189739 11.928872 4.683508 46 Cd 9.041236 8.500767 8.773767 9.743456 4.712113 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.310331 0.000000 33 Cd 7.102010 3.594653 0.000000 34 Cd 8.374617 7.025503 4.672889 0.000000 35 Cd 4.074862 7.438256 9.409210 9.681101 0.000000 36 Cd 9.547343 9.328511 7.470565 3.992399 9.095216 37 Se 2.771070 6.770565 9.175073 9.296497 4.512601 38 Se 8.955999 8.709684 7.085381 2.759078 10.047486 39 Cd 4.045155 8.340293 10.872727 11.056920 3.316660 40 Se 5.540005 9.476987 11.854746 12.108564 2.676897 41 Cd 10.741927 10.592535 8.613908 3.990809 10.975657 42 Se 11.897949 11.745448 9.618459 5.438308 11.397309 43 Cd 7.588872 4.278560 3.764603 7.678885 9.067942 44 Se 6.934036 2.803723 2.717961 6.875428 10.109321 45 Se 9.487427 5.666600 5.250675 9.678562 11.395619 46 Cd 8.307397 4.061358 3.866441 8.536176 10.982911 36 37 38 39 40 36 Cd 0.000000 37 Se 10.204117 0.000000 38 Se 4.510066 9.036168 0.000000 39 Cd 11.160884 2.640337 10.872204 0.000000 40 Se 11.490548 5.013238 12.147857 2.547453 0.000000 41 Cd 3.315560 10.832641 2.643398 12.262883 13.123720 42 Se 2.687746 12.191109 5.012378 13.210578 13.610022 43 Cd 9.082743 10.206187 10.147384 11.154151 11.453521 44 Se 9.967801 9.098978 8.862099 10.963225 12.227787 45 Se 11.510096 12.177926 12.226676 13.216382 13.602963 46 Cd 11.094354 10.830627 10.878200 12.286596 13.136194 41 42 43 44 45 41 Cd 0.000000 42 Se 2.542971 0.000000 43 Cd 11.214968 11.559848 0.000000 44 Se 10.808585 12.102349 4.587912 0.000000 45 Se 13.423542 13.855541 2.685197 5.029033 0.000000 46 Cd 12.477383 13.360804 3.351180 2.652982 2.545139 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.148949 -0.169267 2.774173 2 6 0 4.693227 0.745168 3.460038 3 34 0 -0.495276 0.101520 -3.310590 4 6 0 3.560360 0.053402 4.188477 5 48 0 -0.703995 -2.387832 -2.289898 6 6 0 3.805168 -0.137422 5.696631 7 48 0 -2.390899 1.467292 -1.962506 8 6 0 4.944286 -1.080972 6.047848 9 48 0 1.906308 1.056847 -2.412583 10 8 0 5.109356 -1.623125 7.145406 11 1 0 4.017543 0.828088 6.171395 12 34 0 -0.256584 -2.885273 2.590626 13 8 0 5.000924 0.568093 2.252628 14 34 0 -2.278612 1.524521 2.951546 15 8 0 5.359217 1.662758 4.209611 16 34 0 1.728436 0.819658 0.839061 17 8 0 5.821101 -1.271151 4.986140 18 34 0 -2.916990 -3.632028 -1.357919 19 1 0 6.076156 2.111461 3.705679 20 34 0 1.410724 -4.008110 -1.868802 21 1 0 6.535129 -1.908127 5.215859 22 48 0 1.647358 -3.446269 0.744938 23 16 0 2.002223 1.161977 3.962700 24 48 0 -2.606471 -3.180974 1.276670 25 34 0 -2.167350 4.038753 -1.164838 26 1 0 3.384010 -0.903716 3.696068 27 34 0 -4.775814 0.551366 -1.073125 28 34 0 4.260146 -0.317673 -2.238588 29 1 0 2.902936 -0.533599 6.173282 30 34 0 2.350328 3.772801 -2.199961 31 48 0 -4.125256 0.177579 1.509813 32 48 0 -1.433259 3.541312 1.377899 33 48 0 2.038937 3.541067 0.447636 34 48 0 4.143340 -0.631140 0.456009 35 48 0 -5.179525 -2.098933 -1.701186 36 48 0 3.811500 -2.966211 -2.765260 37 34 0 -4.716831 -2.209793 2.786262 38 34 0 4.214558 -3.079871 1.725321 39 48 0 -6.641628 -2.968647 1.145934 40 34 0 -7.571589 -3.197603 -1.214631 41 48 0 5.466471 -4.331792 -0.237574 42 34 0 5.871938 -4.691526 -2.722105 43 48 0 0.055170 5.286300 -2.233980 44 34 0 0.741805 5.053443 2.296279 45 34 0 0.230985 7.929890 -1.797165 46 48 0 0.437769 7.057710 0.584909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0098814 0.0094241 0.0066711 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5411.2073175437 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20342 LenP2D= 51121. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7544 S= 0.5022 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) = -1384.41488835 A.U. after 14 cycles Convg = 0.6265D-08 -V/T = 2.1930 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20342 LenP2D= 51121. 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 0.000632704 -0.000370298 -0.000230458 2 6 0.000131247 0.000522625 0.000935759 3 34 0.000310061 -0.000040618 0.000147063 4 6 0.000670596 -0.002171023 -0.000799152 5 48 -0.000044851 -0.000082540 -0.000350595 6 6 -0.000625256 0.000410094 -0.000735077 7 48 -0.000263243 0.000151258 -0.000176571 8 6 0.000113559 -0.000228690 0.000396197 9 48 -0.000726483 0.000290113 0.000024717 10 8 0.000181209 -0.000042639 -0.000161777 11 1 -0.000061754 0.000152971 0.000262588 12 34 -0.000456171 -0.000176834 0.000326058 13 8 -0.000054736 0.000112183 -0.000645855 14 34 -0.000386032 -0.000079012 -0.000428180 15 8 -0.000130676 0.000089275 -0.000635200 16 34 0.000551015 0.000972309 -0.000170935 17 8 -0.000139545 0.000256619 0.000218408 18 34 0.000077031 0.000216834 0.000390151 19 1 0.000151691 0.000050538 0.000140014 20 34 -0.000122509 -0.000172481 -0.000112064 21 1 0.000024827 -0.000130223 -0.000025778 22 48 -0.000079170 0.000358498 -0.000525298 23 16 -0.000580191 0.000591701 0.000367096 24 48 -0.000128415 -0.000126822 -0.000162063 25 34 -0.000207617 -0.000169496 -0.000184404 26 1 0.000153244 0.000026597 0.000181246 27 34 0.000178526 0.000097392 0.000143594 28 34 -0.000419727 -0.000043967 -0.000647497 29 1 -0.000024128 -0.000019887 0.000368299 30 34 0.000485311 -0.000248581 -0.000298346 31 48 -0.000043506 -0.000145782 0.000231065 32 48 0.000077339 0.000147727 -0.000109989 33 48 0.000449090 -0.000452564 0.000952036 34 48 -0.001275356 -0.000315805 0.001146503 35 48 -0.000079683 -0.000203035 -0.000002258 36 48 0.000056743 0.000041961 0.000160398 37 34 0.000086418 -0.000188996 -0.000029886 38 34 0.001280079 0.000517755 0.000039338 39 48 -0.000028277 0.000140123 -0.000130266 40 34 0.000049749 -0.000026504 0.000018557 41 48 0.000122579 0.000162952 -0.000242099 42 34 0.000016254 -0.000078843 0.000051286 43 48 -0.000110363 -0.000315598 0.000080113 44 34 0.000038449 0.000315500 0.000126856 45 34 0.000085818 0.000213872 0.000204749 46 48 0.000064153 -0.000008662 -0.000108343 ------------------------------------------------------------------- Cartesian Forces: Max 0.002171023 RMS 0.000407715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001377339 RMS 0.000227060 Search for a local minimum. Step number 38 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 37 38 DE= -2.70D-04 DEPred=-2.36D-04 R= 1.15D+00 SS= 1.41D+00 RLast= 3.56D-01 DXNew= 1.8413D+00 1.0678D+00 Trust test= 1.15D+00 RLast= 3.56D-01 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 0 -1 1 0 1 1 0 -1 1 1 1 1 -1 1 0 ITU= -1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00146 0.00417 0.00518 0.00690 0.00768 Eigenvalues --- 0.00805 0.00997 0.01085 0.01112 0.01148 Eigenvalues --- 0.01289 0.01385 0.01422 0.01476 0.01566 Eigenvalues --- 0.01629 0.01860 0.02046 0.02163 0.02269 Eigenvalues --- 0.02609 0.02968 0.03236 0.03590 0.04086 Eigenvalues --- 0.04186 0.04393 0.04500 0.04717 0.04781 Eigenvalues --- 0.04920 0.05048 0.05252 0.05316 0.05375 Eigenvalues --- 0.05457 0.05659 0.05951 0.06346 0.06507 Eigenvalues --- 0.06972 0.07191 0.07302 0.07410 0.07474 Eigenvalues --- 0.07590 0.07740 0.08008 0.08130 0.08189 Eigenvalues --- 0.08251 0.08389 0.08455 0.08581 0.08642 Eigenvalues --- 0.08779 0.08859 0.08922 0.08927 0.09001 Eigenvalues --- 0.09037 0.09091 0.09110 0.09265 0.09331 Eigenvalues --- 0.09366 0.09404 0.09519 0.09541 0.09686 Eigenvalues --- 0.09720 0.09749 0.09815 0.09918 0.10016 Eigenvalues --- 0.10066 0.10180 0.10203 0.10285 0.10345 Eigenvalues --- 0.10562 0.10838 0.10983 0.11058 0.11570 Eigenvalues --- 0.11751 0.11775 0.11914 0.12094 0.12392 Eigenvalues --- 0.12439 0.12700 0.12867 0.13150 0.13476 Eigenvalues --- 0.13699 0.14035 0.14302 0.14671 0.14814 Eigenvalues --- 0.15041 0.15248 0.16048 0.16069 0.16199 Eigenvalues --- 0.16553 0.16872 0.17336 0.17655 0.17960 Eigenvalues --- 0.20411 0.21861 0.23091 0.24832 0.25293 Eigenvalues --- 0.25645 0.26999 0.27491 0.29002 0.29510 Eigenvalues --- 0.34180 0.37159 0.37290 0.37343 0.39453 Eigenvalues --- 0.41711 0.42155 0.55290 0.55827 0.65773 Eigenvalues --- 0.71090 1.85935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-5.29592612D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05300 0.08097 -0.26670 -0.03611 0.16884 Iteration 1 RMS(Cart)= 0.01682343 RMS(Int)= 0.00013252 Iteration 2 RMS(Cart)= 0.00017795 RMS(Int)= 0.00005069 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005069 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.14823 -0.00052 -0.00291 -0.00395 -0.00687 5.14136 R2 5.15304 0.00010 0.00084 0.00463 0.00548 5.15853 R3 5.42691 -0.00072 -0.00262 -0.00317 -0.00558 5.42132 R4 5.28190 0.00035 0.00238 0.00151 0.00389 5.28579 R5 2.86127 -0.00071 -0.00192 -0.00007 -0.00198 2.85928 R6 2.37826 -0.00054 -0.00263 0.00095 -0.00167 2.37658 R7 2.56848 0.00034 -0.00103 0.00148 0.00045 2.56893 R8 5.09955 -0.00004 -0.00116 -0.00058 -0.00179 5.09776 R9 5.09738 0.00015 -0.00064 0.00137 0.00067 5.09804 R10 5.17063 -0.00007 -0.00063 0.00161 0.00094 5.17157 R11 2.90973 -0.00027 0.00050 0.00155 0.00206 2.91179 R12 3.63874 0.00114 0.00094 0.00318 0.00412 3.64286 R13 2.06114 0.00022 0.00039 0.00020 0.00059 2.06172 R14 5.11064 0.00010 0.00005 0.00083 0.00088 5.11152 R15 5.09689 -0.00003 -0.00015 -0.00070 -0.00087 5.09602 R16 2.87290 -0.00004 -0.00071 0.00065 -0.00006 2.87284 R17 2.07243 -0.00006 0.00035 -0.00018 0.00017 2.07260 R18 2.06852 -0.00001 -0.00020 -0.00043 -0.00063 2.06789 R19 5.10529 -0.00004 -0.00071 -0.00122 -0.00194 5.10335 R20 5.11196 0.00005 -0.00073 0.00110 0.00036 5.11231 R21 2.33426 0.00021 0.00104 -0.00072 0.00033 2.33459 R22 2.62679 -0.00005 -0.00016 -0.00006 -0.00022 2.62656 R23 5.16146 0.00013 0.00030 0.00245 0.00269 5.16415 R24 5.21604 -0.00067 -0.00079 -0.00575 -0.00660 5.20944 R25 5.12192 -0.00055 -0.00093 -0.00469 -0.00574 5.11617 R26 5.11830 -0.00020 -0.00115 -0.00140 -0.00254 5.11575 R27 5.10679 0.00021 0.00174 0.00291 0.00468 5.11147 R28 5.09120 -0.00003 0.00076 0.00025 0.00091 5.09211 R29 1.86048 -0.00012 -0.00060 -0.00005 -0.00065 1.85983 R30 5.22867 -0.00007 0.00007 0.00523 0.00545 5.23412 R31 5.37271 -0.00021 -0.00146 0.00065 -0.00065 5.37206 R32 1.85958 0.00010 0.00007 0.00000 0.00007 1.85965 R33 5.08506 0.00006 -0.00036 0.00036 0.00001 5.08507 R34 5.20525 -0.00013 0.00033 -0.00026 0.00010 5.20535 R35 5.07183 0.00001 -0.00013 0.00017 -0.00001 5.07182 R36 5.22772 -0.00002 0.00045 0.00141 0.00184 5.22956 R37 5.23898 -0.00057 0.00016 -0.00320 -0.00310 5.23588 R38 5.23549 -0.00015 0.00002 -0.00150 -0.00150 5.23399 R39 5.08889 0.00011 0.00033 0.00129 0.00153 5.09042 R40 5.22298 0.00002 0.00027 0.00195 0.00220 5.22517 R41 5.08280 0.00002 0.00040 0.00033 0.00073 5.08354 R42 5.20328 -0.00005 0.00023 0.00029 0.00056 5.20384 R43 5.13114 -0.00048 -0.00137 -0.00449 -0.00582 5.12532 R44 5.17296 0.00027 0.00041 0.00265 0.00305 5.17601 R45 5.05672 -0.00035 -0.00166 -0.00297 -0.00458 5.05214 R46 5.19575 0.00005 0.00004 0.00079 0.00081 5.19656 R47 5.23656 0.00003 0.00025 0.00126 0.00150 5.23806 R48 5.29827 -0.00037 -0.00057 -0.00196 -0.00260 5.29566 R49 5.13620 0.00029 0.00008 0.00075 0.00087 5.13707 R50 5.21390 0.00122 0.00047 0.00840 0.00892 5.22282 R51 6.26758 0.00010 0.00064 -0.00183 -0.00118 6.26640 R52 5.05860 0.00000 -0.00003 -0.00018 -0.00021 5.05839 R53 6.26550 0.00016 0.00066 0.00052 0.00118 6.26668 R54 5.07910 0.00003 -0.00005 0.00079 0.00074 5.07985 R55 4.98951 0.00000 -0.00039 -0.00037 -0.00075 4.98876 R56 4.99530 -0.00010 -0.00048 -0.00133 -0.00181 4.99349 R57 4.81399 0.00006 0.00018 -0.00017 0.00002 4.81401 R58 4.80552 0.00009 0.00088 -0.00042 0.00047 4.80599 R59 5.07429 -0.00010 -0.00029 -0.00174 -0.00204 5.07225 R60 6.33281 -0.00004 0.00048 -0.00264 -0.00213 6.33068 R61 5.01341 0.00000 0.00010 0.00043 0.00056 5.01397 R62 4.80962 0.00010 0.00038 0.00057 0.00096 4.81058 A1 2.20530 0.00008 0.00030 0.00199 0.00215 2.20745 A2 1.90047 0.00004 0.00078 -0.00424 -0.00347 1.89700 A3 2.13399 0.00012 -0.00145 0.00758 0.00615 2.14014 A4 1.91824 -0.00027 -0.00061 -0.00297 -0.00344 1.91480 A5 1.85207 -0.00018 0.00112 -0.00512 -0.00399 1.84808 A6 1.18033 0.00021 -0.00046 -0.00073 -0.00129 1.17904 A7 2.18978 0.00061 0.00115 -0.00085 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-0.00772 -1.72872 D131 2.90747 0.00000 0.00038 -0.00618 -0.00573 2.90173 D132 1.30553 -0.00011 -0.00226 -0.00535 -0.00756 1.29797 D133 -0.34919 0.00002 -0.00208 -0.00350 -0.00557 -0.35476 D134 1.55374 0.00006 -0.00022 0.00059 0.00034 1.55407 D135 -3.05297 0.00008 -0.00022 0.00150 0.00126 -3.05171 D136 -1.30469 -0.00001 0.00002 -0.00218 -0.00218 -1.30687 D137 0.37179 0.00001 0.00002 -0.00127 -0.00126 0.37053 D138 -0.62321 0.00011 0.00056 -0.00161 -0.00104 -0.62425 D139 2.33308 0.00002 -0.00165 -0.00269 -0.00431 2.32877 D140 -2.63339 0.00009 0.00053 -0.00348 -0.00297 -2.63635 D141 0.32290 0.00001 -0.00168 -0.00455 -0.00624 0.31667 D142 -0.75595 -0.00005 0.00035 -0.00344 -0.00305 -0.75901 D143 3.00424 -0.00005 0.00073 -0.00366 -0.00291 3.00134 D144 -2.53448 -0.00001 0.00078 -0.00375 -0.00292 -2.53741 D145 1.05408 -0.00010 0.00063 0.00235 0.00296 1.05705 D146 -1.46891 -0.00011 0.00100 0.00213 0.00311 -1.46579 D147 -0.72445 -0.00006 0.00105 0.00204 0.00309 -0.72135 D148 0.50506 -0.00004 -0.00065 0.00256 0.00189 0.50695 D149 -2.28206 -0.00006 0.00078 0.00014 0.00090 -2.28116 D150 2.49363 -0.00001 -0.00079 0.00289 0.00206 2.49569 D151 -0.29349 -0.00003 0.00063 0.00046 0.00107 -0.29242 D152 0.71892 0.00002 -0.00030 0.00219 0.00188 0.72080 D153 2.46107 -0.00004 -0.00028 0.00308 0.00278 2.46385 D154 -3.01237 -0.00006 -0.00042 0.00265 0.00221 -3.01016 D155 -1.06638 0.00008 -0.00038 -0.00048 -0.00085 -1.06723 D156 0.67576 0.00002 -0.00036 0.00040 0.00006 0.67582 D157 1.48552 0.00000 -0.00050 -0.00003 -0.00052 1.48500 D158 -0.03655 0.00003 0.00208 0.00743 0.00953 -0.02702 D159 2.14790 -0.00009 0.00098 0.00279 0.00386 2.15176 D160 -1.95595 0.00011 0.00235 0.00871 0.01102 -1.94493 D161 0.22850 -0.00002 0.00124 0.00407 0.00536 0.23386 D162 -0.62321 0.00003 -0.00032 0.00075 0.00043 -0.62278 D163 -2.31498 0.00011 -0.00025 0.00231 0.00205 -2.31294 D164 3.13303 0.00003 -0.00027 0.00120 0.00092 3.13395 D165 1.06303 -0.00008 -0.00061 -0.00250 -0.00311 1.05992 D166 -0.62875 0.00000 -0.00054 -0.00094 -0.00149 -0.63024 D167 -1.46392 -0.00008 -0.00056 -0.00206 -0.00261 -1.46654 D168 0.07174 0.00000 -0.00127 -0.00032 -0.00158 0.07016 D169 -2.40354 -0.00009 -0.00426 -0.01580 -0.02018 -2.42371 D170 2.06267 -0.00006 -0.00096 0.00007 -0.00084 2.06183 D171 -0.41261 -0.00016 -0.00394 -0.01541 -0.01943 -0.43205 D172 0.53614 0.00002 0.00012 0.00335 0.00346 0.53960 D173 3.03738 -0.00022 -0.00055 0.00070 0.00015 3.03754 D174 2.19943 -0.00021 -0.00038 0.00013 -0.00024 2.19919 D175 -0.98772 0.00025 0.00198 0.00790 0.00982 -0.97790 D176 1.51353 0.00001 0.00131 0.00525 0.00651 1.52004 D177 0.67557 0.00002 0.00147 0.00468 0.00612 0.68169 D178 -1.55127 -0.00008 0.00014 -0.00275 -0.00258 -1.55385 D179 3.05660 -0.00007 0.00040 -0.00371 -0.00329 3.05331 D180 1.29423 -0.00001 -0.00102 0.00009 -0.00090 1.29333 D181 -0.38109 0.00000 -0.00076 -0.00087 -0.00160 -0.38269 D182 1.80025 0.00005 0.00011 0.00481 0.00491 1.80516 D183 -2.89184 0.00006 -0.00035 0.00395 0.00360 -2.88824 D184 -1.17565 0.00008 0.00200 0.00554 0.00751 -1.16813 D185 0.41545 0.00009 0.00154 0.00467 0.00620 0.42165 D186 -0.97286 -0.00003 0.00077 0.00076 0.00146 -0.97140 D187 -2.64681 -0.00007 0.00091 0.00018 0.00107 -2.64575 D188 1.45560 0.00030 0.00375 0.01863 0.02245 1.47805 D189 -0.21835 0.00025 0.00390 0.01805 0.02206 -0.19630 D190 0.78485 0.00006 -0.00215 -0.00328 -0.00531 0.77954 D191 2.46363 0.00018 -0.00271 -0.00339 -0.00606 2.45757 D192 -1.25493 -0.00013 -0.00059 -0.00562 -0.00619 -1.26112 D193 0.42385 -0.00001 -0.00114 -0.00573 -0.00694 0.41691 D194 1.00106 0.00003 0.00005 -0.00107 -0.00101 1.00005 D195 -0.98726 0.00000 -0.00007 -0.00017 -0.00024 -0.98750 D196 -1.06779 0.00004 -0.00005 0.00044 0.00037 -1.06742 D197 0.97697 0.00006 0.00020 -0.00044 -0.00027 0.97671 D198 -0.73871 -0.00002 0.00014 0.00129 0.00143 -0.73728 D199 -0.75687 0.00004 0.00032 0.00443 0.00475 -0.75213 D200 0.73256 0.00001 0.00049 0.00119 0.00167 0.73422 D201 0.71439 0.00007 0.00066 0.00433 0.00499 0.71938 D202 0.79042 0.00006 0.00105 0.00301 0.00404 0.79446 D203 0.87836 0.00003 0.00062 0.00526 0.00588 0.88424 D204 -0.72073 0.00011 0.00060 0.00491 0.00549 -0.71523 D205 -0.63278 0.00007 0.00017 0.00717 0.00734 -0.62544 D206 1.04097 0.00004 -0.00030 -0.00098 -0.00126 1.03971 D207 -0.97025 0.00013 -0.00021 0.00198 0.00180 -0.96845 D208 -0.82554 -0.00020 -0.00088 -0.00454 -0.00542 -0.83096 D209 -0.96221 0.00016 0.00025 -0.00127 -0.00103 -0.96324 D210 0.59496 -0.00018 -0.00165 -0.00914 -0.01075 0.58421 D211 0.45829 0.00018 -0.00052 -0.00587 -0.00636 0.45193 Item Value Threshold Converged? Maximum Force 0.001377 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.100232 0.001800 NO RMS Displacement 0.016894 0.001200 NO Predicted change in Energy=-1.033377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.090738 1.864896 -4.019504 2 6 0 -5.269818 -1.914241 -7.055150 3 34 0 -4.789255 -0.858392 1.408648 4 6 0 -4.449549 -0.643201 -7.086587 5 48 0 -2.228888 -0.384674 0.703493 6 6 0 -4.150983 -0.120179 -8.504871 7 48 0 -5.942917 1.565815 1.143622 8 6 0 -3.249145 -1.018051 -9.336524 9 48 0 -5.821156 -2.403273 -0.600810 10 8 0 -2.603022 -0.663100 -10.327872 11 1 0 -5.086507 0.022398 -9.059286 12 34 0 -1.397229 1.631819 -3.714797 13 8 0 -5.212575 -2.798116 -6.162328 14 34 0 -5.646802 3.939723 -3.167781 15 8 0 -6.162631 -2.026975 -8.074070 16 34 0 -5.316844 -0.625294 -3.294336 17 8 0 -3.231823 -2.325922 -8.866371 18 34 0 -0.792456 1.879249 1.060973 19 1 0 -6.693284 -2.853854 -8.016759 20 34 0 -0.711118 -2.135194 -0.676442 21 1 0 -2.618071 -2.891253 -9.388030 22 48 0 -1.094311 -0.979728 -3.068372 23 16 0 -5.473967 0.694979 -6.150665 24 48 0 -1.066509 2.968775 -1.384180 25 34 0 -8.454061 1.995987 0.247951 26 1 0 -3.527074 -0.827169 -6.533854 27 34 0 -4.828316 3.987416 1.604347 28 34 0 -4.580937 -4.462452 -1.900638 29 1 0 -3.663169 0.857542 -8.445313 30 34 0 -8.530840 -2.441395 -1.106425 31 48 0 -4.306088 4.686287 -0.940345 32 48 0 -7.814709 2.595565 -2.299193 33 48 0 -8.075522 -0.859212 -3.212810 34 48 0 -4.069868 -3.033047 -4.148226 35 48 0 -2.212884 3.791880 2.443650 36 48 0 -1.950473 -4.564935 -1.144060 37 34 0 -1.798790 5.625946 -1.657093 38 34 0 -1.547832 -2.667900 -5.218073 39 48 0 -1.054969 6.400090 0.754693 40 34 0 -0.944346 6.000099 3.268126 41 48 0 -0.509835 -4.835044 -4.118734 42 34 0 -0.348128 -6.463042 -2.171571 43 48 0 -9.908164 -0.344768 0.020112 44 34 0 -9.376435 1.299391 -4.231571 45 34 0 -12.516153 -0.037186 -0.535111 46 48 0 -11.480807 0.887740 -2.668861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.988712 0.000000 3 Se 6.113024 8.542929 0.000000 4 C 3.978227 1.513067 8.504747 0.000000 5 Cd 5.552815 8.472506 2.697616 8.104536 0.000000 6 C 4.905371 2.563619 9.961436 1.540851 9.410545 7 Cd 5.493440 8.932173 2.697769 8.651371 4.218072 8 C 6.106583 3.176624 10.856157 2.577537 10.111578 9 Cd 5.735772 6.496278 2.736677 6.858896 4.322075 10 O 6.956979 4.403165 11.940002 3.730414 11.041218 11 H 5.457632 2.792979 10.509129 2.177218 10.180547 12 Se 2.720692 6.223299 6.629984 5.085404 4.927391 13 O 5.252988 1.257634 7.826966 2.465791 7.865531 14 Se 2.729775 7.037233 6.685880 6.147653 6.735674 15 O 5.989900 1.359419 9.652652 2.413421 9.757924 16 Se 2.868841 3.975842 4.738221 3.890204 5.057272 17 O 6.464736 2.757431 10.495487 2.735332 9.816140 18 Se 6.057237 10.015428 4.856950 9.280076 2.704899 19 H 6.709537 1.958014 9.820667 3.284289 10.102993 20 Se 6.212779 7.843372 4.754895 7.569139 2.696695 21 H 7.321938 3.664511 11.198876 3.701985 10.405442 22 Cd 4.239707 5.848296 5.806121 5.245658 3.983506 23 S 2.797118 2.769079 7.747580 1.927720 7.660004 24 Cd 4.160462 8.583213 6.025441 7.550415 4.117660 25 Se 6.104666 8.874941 4.788058 8.763382 6.680407 26 H 3.726511 2.119111 8.042227 1.091017 7.366157 27 Se 6.056139 10.488631 4.849916 9.854867 5.165631 28 Se 6.690682 5.791108 4.897349 6.441895 5.379768 29 H 4.559097 3.492371 10.065439 2.171810 9.343496 30 Se 6.837008 6.804373 4.778174 7.460079 6.871717 31 Cd 4.181847 9.049121 6.041084 8.136357 5.721155 32 Cd 4.166690 7.030928 5.901803 6.688276 7.007092 33 Cd 4.893876 4.873258 5.670752 5.310413 7.053066 34 Cd 4.899678 3.337936 6.010448 3.806506 5.825998 35 Cd 7.000855 11.494863 5.416083 10.747001 4.524601 36 Cd 7.361498 7.279095 5.321040 7.545794 4.578815 37 Se 4.997951 9.901589 7.770990 8.706786 6.471855 38 Se 5.333778 4.218535 7.595695 4.001339 6.382938 39 Cd 7.250989 12.160868 8.188902 11.073246 6.885763 40 Se 8.950377 13.708264 8.079597 12.792183 6.999480 41 Cd 7.597494 6.309601 8.042335 6.473102 6.783422 42 Se 9.315393 8.292404 7.997104 8.651566 6.982106 43 Cd 7.419134 8.604466 5.328703 8.966086 7.709726 44 Se 5.320090 5.929953 7.583556 6.016559 8.847505 45 Se 9.313781 9.926914 8.009839 10.409571 10.367386 46 Cd 7.575763 8.103519 8.028196 8.443853 9.929240 6 7 8 9 10 6 C 0.000000 7 Cd 9.957259 0.000000 8 C 1.520240 11.125026 0.000000 9 Cd 8.395009 4.337225 9.211231 0.000000 10 O 2.452402 12.153934 1.235409 10.392320 0.000000 11 H 1.096773 10.354463 2.129622 8.830028 2.871744 12 Se 5.796332 6.653711 6.484999 6.749074 7.103052 13 O 3.712928 8.541322 4.135119 5.608631 5.359088 14 Se 6.870576 4.930650 8.269321 6.844949 9.039772 15 O 2.805029 9.895567 3.331683 7.490515 4.428385 16 Se 5.363213 4.988826 6.398255 3.266591 7.539024 17 O 2.416783 11.076805 1.389918 8.661993 2.301381 18 Se 10.333575 5.160652 11.069670 6.810972 11.808788 19 H 3.764907 10.198485 4.119957 7.480637 5.183714 20 Se 8.785058 6.661968 9.093218 5.117624 9.944670 21 H 3.287650 11.909481 1.977321 9.365528 2.418305 22 Cd 6.295839 6.908666 6.628311 5.518913 7.421374 23 S 2.820826 7.361038 4.246646 6.365578 5.247453 24 Cd 8.352236 5.668989 9.159610 7.216594 9.774508 25 Se 9.980307 2.700577 11.315376 5.196736 12.375517 26 H 2.184950 8.396803 2.822878 6.553466 3.908371 27 Se 10.932859 2.705320 12.134708 6.832961 12.998349 28 Se 7.915560 6.889304 8.302407 2.732749 9.453332 29 H 1.094279 9.881628 2.117432 8.765047 2.642023 30 Se 8.905515 5.274257 9.882142 2.756717 11.105694 31 Cd 8.963717 4.093834 10.205509 7.257588 10.938100 32 Cd 7.701207 4.051785 9.133817 5.643327 10.111392 33 Cd 6.629788 5.422846 7.798654 3.780057 8.978353 34 Cd 5.241348 7.256824 5.626032 4.005968 6.779108 35 Cd 11.786880 4.534158 12.766431 7.788985 13.531845 36 Cd 8.875790 7.665455 9.021275 4.466553 9.999627 37 Se 9.243529 6.442240 10.257674 9.042318 10.741568 38 Se 4.906151 8.815457 4.751643 6.296860 5.589516 39 Cd 11.740474 6.885748 12.715183 10.102135 13.232851 40 Se 13.650779 7.011569 14.609713 10.457944 15.231565 41 Cd 7.397709 9.908671 7.021295 6.819049 7.767879 42 Se 9.736750 10.332217 9.455177 6.993071 10.259099 43 Cd 10.289359 4.542663 11.504019 4.618075 12.670722 44 Se 6.897943 6.383786 8.305104 6.287460 9.321769 45 Se 11.554221 6.971024 12.818127 7.101103 13.948480 46 Cd 9.423440 6.757443 10.763364 6.865803 11.827113 11 12 13 14 15 11 H 0.000000 12 Se 6.690633 0.000000 13 O 4.045189 6.338107 0.000000 14 Se 7.097126 4.866674 7.386090 0.000000 15 O 2.515675 7.422876 2.269807 7.742043 0.000000 16 Se 5.805791 4.542546 3.599640 4.578675 5.052319 17 O 2.998612 6.750419 3.384996 8.807063 3.050696 18 Se 11.149279 4.820265 9.674258 6.759629 11.293643 19 H 3.455636 8.165558 2.373715 8.411920 0.984178 20 Se 9.699036 4.888020 7.127238 8.214156 9.189973 21 H 3.832833 7.357595 4.140686 9.722497 3.877805 22 Cd 7.268627 2.707361 5.462526 6.703436 7.200111 23 S 3.010410 4.840549 3.502880 4.410877 3.403348 24 Cd 9.151435 2.707139 8.560233 5.010295 9.781748 25 Se 10.092578 8.101535 8.636106 4.829703 9.523177 26 H 3.087297 4.304642 2.619843 6.208619 3.279933 27 Se 11.379855 6.753850 10.320481 4.842044 11.472796 28 Se 8.462607 7.111070 4.618547 8.563776 6.822358 29 H 1.760772 5.302054 4.580012 6.425496 3.834783 30 Se 9.010089 8.618763 6.058076 7.299694 7.370769 31 Cd 9.395643 5.048645 9.170993 2.704874 9.970189 32 Cd 7.730662 6.642047 7.126479 2.694629 7.579343 33 Cd 6.625158 7.145405 4.544828 5.378706 5.353006 34 Cd 5.872632 5.393685 2.327569 7.215782 4.561150 35 Cd 12.441232 6.577053 11.246735 6.580411 12.652352 36 Cd 9.671046 6.731607 6.240671 9.491444 8.497562 37 Se 9.848923 4.510925 10.144746 4.464608 10.898986 38 Se 5.874933 4.557423 3.786677 8.041514 5.464785 39 Cd 12.379113 6.544455 12.236742 6.521054 13.230672 40 Se 14.312774 8.249132 13.585279 8.232808 14.842837 41 Cd 8.303597 6.539951 5.517347 10.212212 7.448760 42 Se 10.580821 8.307162 7.281529 11.716906 9.398224 43 Cd 10.286819 9.502234 8.141868 6.832183 9.076046 44 Se 6.583390 8.002830 6.152651 4.691818 6.013156 45 Se 11.307729 11.684453 9.624476 8.362699 10.057952 46 Cd 9.081487 10.164948 8.067252 6.602964 8.123721 16 17 18 19 20 16 Se 0.000000 17 O 6.187651 0.000000 18 Se 6.761031 11.053783 0.000000 19 H 5.400218 3.603091 11.816398 0.000000 20 Se 5.508709 8.571188 4.375040 9.496475 0.000000 21 H 7.039251 0.984083 11.630659 4.299901 8.949852 22 Cd 4.243403 6.324396 5.031536 7.703725 2.683890 23 S 3.150622 4.639840 8.679099 4.190854 7.788563 24 Cd 5.884843 9.418364 2.690901 10.466839 5.165045 25 Se 5.409347 11.358765 7.705507 9.743035 8.824643 26 H 3.706549 2.788202 8.513767 4.041206 6.629465 27 Se 6.746321 12.330570 4.585607 11.951852 7.722673 28 Se 4.148221 7.409879 7.958700 6.667574 4.678706 29 H 5.609457 3.240029 9.982703 4.810375 8.833257 30 Se 4.291264 9.397323 9.124044 7.162364 7.837519 31 Cd 5.897100 10.637058 4.922434 10.612637 7.715313 32 Cd 4.195661 9.399559 7.817664 7.977739 8.687601 33 Cd 2.769778 7.587846 8.877356 5.382110 7.892765 34 Cd 2.842772 4.843887 7.874505 4.677603 4.913311 35 Cd 7.878482 12.898927 2.754555 13.178009 6.864436 36 Cd 5.610429 8.141813 6.908740 8.523852 2.767365 37 Se 7.357667 10.828641 4.736911 11.675120 7.898101 38 Se 4.698772 4.032723 7.789324 5.860282 4.648686 39 Cd 9.160471 13.169922 4.538802 13.941465 8.661262 40 Se 10.299537 14.892991 4.677179 15.452877 9.044169 41 Cd 6.442745 6.020379 8.484750 7.573292 4.379393 42 Se 7.747777 8.381635 8.957711 9.351656 4.593195 43 Cd 5.669610 11.290176 9.440645 9.012339 9.395556 44 Se 4.589455 8.507675 10.101087 6.227069 9.976123 45 Se 7.732350 12.682547 11.986045 9.890120 11.990849 46 Cd 6.377690 10.806595 11.363785 8.094437 11.361957 21 22 23 24 25 21 H 0.000000 22 Cd 6.775976 0.000000 23 S 5.612284 5.611288 0.000000 24 Cd 10.040363 4.292779 6.878605 0.000000 25 Se 12.279903 8.603418 7.177455 7.627981 0.000000 26 H 3.637727 4.236883 2.500831 6.854393 8.845241 27 Se 13.154225 7.774935 8.449687 4.911224 4.353347 28 Se 7.898262 5.064537 6.742353 8.236569 7.831281 29 H 4.004299 6.235871 2.927598 7.814061 9.991073 30 Se 10.185685 7.828644 6.680244 9.222979 4.640107 31 Cd 11.473094 6.851842 6.666477 3.693469 5.084825 32 Cd 10.361555 7.651020 4.891333 6.820172 2.693735 33 Cd 8.488009 6.983745 4.220733 8.192902 4.502479 34 Cd 5.439059 3.773081 4.458635 7.258235 7.989912 35 Cd 13.594745 7.375760 9.699882 4.079701 6.855554 36 Cd 8.438598 4.158089 8.071419 7.589193 9.342379 37 Se 11.531751 6.791386 7.616663 2.769706 7.816548 38 Se 4.310898 2.770707 5.252925 6.833924 9.966206 39 Cd 13.843669 8.311383 9.987983 4.043369 8.625513 40 Se 15.557499 9.428239 11.720724 5.554080 9.030514 41 Cd 5.999038 4.038358 7.704057 8.287778 11.350844 42 Se 8.365859 5.606048 9.661504 9.491850 11.963085 43 Cd 12.171408 9.360871 7.669528 9.546019 2.765043 44 Se 9.477661 8.668390 4.390614 8.941440 4.626244 45 Se 13.582779 11.737302 9.036752 11.868069 4.609508 46 Cd 11.746323 10.560603 6.945663 10.697603 4.347091 26 27 28 29 30 26 H 0.000000 27 Se 9.544829 0.000000 28 Se 5.982692 9.151306 0.000000 29 H 2.551558 10.590059 8.483950 0.000000 30 Se 7.556479 7.898518 4.507458 9.404067 0.000000 31 Cd 7.892553 2.690093 9.203105 8.449685 8.287338 32 Cd 6.930459 5.108172 7.773785 7.617795 5.225563 33 Cd 5.631939 7.565656 5.188185 7.056571 2.673477 34 Cd 3.294199 9.107922 2.712203 5.810942 5.431655 35 Cd 10.181271 2.753752 9.623644 11.370277 9.558940 36 Cd 6.745847 9.432838 2.739024 9.254452 6.914627 37 Se 8.271182 4.743395 10.467828 8.502560 10.521679 38 Se 3.006156 10.079694 4.839992 5.226708 8.106748 39 Cd 10.557816 4.558624 11.725104 11.052722 11.727074 40 Se 12.221328 4.680200 12.223170 13.078324 12.163487 41 Cd 5.567729 11.368322 4.651091 7.814623 8.896071 42 Se 7.803735 11.980890 4.689609 10.195111 9.179594 43 Cd 9.159993 6.861668 7.001710 10.588150 2.749900 44 Se 6.636097 7.872027 7.850407 7.112824 4.947226 45 Se 10.835706 8.937424 9.187779 11.905761 4.689279 46 Cd 9.007826 8.492582 8.764869 9.720276 4.714515 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.304417 0.000000 33 Cd 7.079922 3.583044 0.000000 34 Cd 8.362680 7.008854 4.652507 0.000000 35 Cd 4.078344 7.436812 9.380764 9.668550 0.000000 36 Cd 9.548589 9.327184 7.451734 3.982905 9.098181 37 Se 2.771864 6.766593 9.158323 9.292023 4.511248 38 Se 8.943769 8.688940 7.064218 2.763797 10.043558 39 Cd 4.047227 8.336349 10.850194 11.050444 3.316037 40 Se 5.544244 9.475641 11.828201 12.098301 2.676785 41 Cd 10.731703 10.577612 8.594624 3.990226 10.972196 42 Se 11.894911 11.739867 9.602068 5.433542 11.399167 43 Cd 7.590603 4.290372 3.751668 7.660782 9.066573 44 Se 6.929044 2.802345 2.718421 6.851030 10.103838 45 Se 9.480537 5.669827 5.250238 9.662790 11.388245 46 Cd 8.300200 4.061231 3.865706 8.513701 10.975710 36 37 38 39 40 36 Cd 0.000000 37 Se 10.204914 0.000000 38 Se 4.512033 9.029476 0.000000 39 Cd 11.164183 2.639939 10.869466 0.000000 40 Se 11.493460 5.012768 12.145533 2.547464 0.000000 41 Cd 3.316185 10.823742 2.642441 12.258699 13.120779 42 Se 2.688140 12.186580 5.012341 13.210708 13.611600 43 Cd 9.082398 10.209034 10.135614 11.154003 11.452378 44 Se 9.953289 9.097676 8.831739 10.960235 12.224656 45 Se 11.511078 12.173404 12.212897 13.208363 13.594857 46 Cd 11.085303 10.826621 10.853804 12.280262 13.130158 41 42 43 44 45 41 Cd 0.000000 42 Se 2.543220 0.000000 43 Cd 11.208087 11.559889 0.000000 44 Se 10.782422 12.083430 4.589422 0.000000 45 Se 13.416909 13.857505 2.684117 5.030714 0.000000 46 Cd 12.458515 13.349825 3.350053 2.653281 2.545647 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.156544 -0.180807 2.780000 2 6 0 4.702496 0.740510 3.434340 3 34 0 -0.493387 0.105305 -3.317027 4 6 0 3.570429 0.040291 4.153709 5 48 0 -0.709917 -2.379304 -2.288939 6 6 0 3.813597 -0.167101 5.661051 7 48 0 -2.376767 1.481620 -1.961818 8 6 0 4.948468 -1.121476 5.996262 9 48 0 1.914244 1.052261 -2.424849 10 8 0 5.099813 -1.702834 7.075778 11 1 0 4.028840 0.793634 6.144339 12 34 0 -0.279905 -2.892245 2.592779 13 8 0 5.011987 0.576656 2.226445 14 34 0 -2.274598 1.531022 2.967526 15 8 0 5.368654 1.649424 4.194688 16 34 0 1.703562 0.792033 0.824537 17 8 0 5.838517 -1.271456 4.939290 18 34 0 -2.932614 -3.614366 -1.366594 19 1 0 6.086403 2.100892 3.695069 20 34 0 1.396538 -4.007812 -1.861184 21 1 0 6.549160 -1.918136 5.151918 22 48 0 1.627279 -3.450097 0.753960 23 16 0 2.011335 1.153534 3.939182 24 48 0 -2.625202 -3.169687 1.269446 25 34 0 -2.137804 4.047057 -1.152775 26 1 0 3.392544 -0.911162 3.650307 27 34 0 -4.766859 0.578146 -1.073025 28 34 0 4.264154 -0.330370 -2.239989 29 1 0 2.909774 -0.565724 6.131849 30 34 0 2.373438 3.761183 -2.200420 31 48 0 -4.123206 0.197703 1.511075 32 48 0 -1.414758 3.541086 1.392300 33 48 0 2.039484 3.514427 0.440615 34 48 0 4.129356 -0.642273 0.450845 35 48 0 -5.186388 -2.068124 -1.708951 36 48 0 3.805038 -2.980688 -2.756983 37 34 0 -4.732223 -2.191445 2.777684 38 34 0 4.192206 -3.087693 1.737135 39 48 0 -6.659371 -2.933602 1.133121 40 34 0 -7.585175 -3.155055 -1.229805 41 48 0 5.441876 -4.350448 -0.218951 42 34 0 5.856177 -4.717299 -2.701237 43 48 0 0.087076 5.288864 -2.226686 44 34 0 0.773370 5.035715 2.304067 45 34 0 0.266718 7.929413 -1.779792 46 48 0 0.476296 7.046448 0.598605 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0099050 0.0094349 0.0066787 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5416.3637838679 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20358 LenP2D= 51178. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7544 S= 0.5022 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) = -1384.41502686 A.U. after 12 cycles Convg = 0.7079D-08 -V/T = 2.1930 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20358 LenP2D= 51178. 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 0.000251862 -0.000040184 -0.000190366 2 6 -0.000233380 0.001142476 -0.000799708 3 34 0.000122262 -0.000126876 0.000153924 4 6 0.000320493 -0.000895215 -0.000931491 5 48 0.000056465 -0.000034261 -0.000301598 6 6 -0.000525088 0.000203901 0.000025975 7 48 -0.000168513 0.000160021 -0.000186954 8 6 0.000008848 0.000090749 0.000078467 9 48 -0.000322156 0.000247300 0.000110844 10 8 -0.000063125 -0.000242299 0.000183280 11 1 0.000158943 0.000001220 0.000065876 12 34 -0.000247343 0.000007866 0.000070264 13 8 0.000487758 -0.000705290 0.001084341 14 34 -0.000187970 -0.000199091 -0.000188318 15 8 0.000091306 0.000428270 -0.000208364 16 34 0.000294679 0.000659287 -0.000238614 17 8 0.000258027 -0.000103712 0.000011353 18 34 0.000048858 0.000189159 0.000310769 19 1 -0.000145268 -0.000204871 0.000028996 20 34 -0.000106659 -0.000255482 -0.000122554 21 1 -0.000040559 -0.000050637 -0.000071288 22 48 -0.000060335 0.000193643 -0.000319952 23 16 -0.000217857 0.000299228 0.000065723 24 48 -0.000028406 -0.000067476 0.000034803 25 34 -0.000233003 -0.000183889 -0.000212900 26 1 -0.000028816 0.000110696 -0.000022634 27 34 0.000188110 0.000110080 0.000087288 28 34 -0.000251525 -0.000072742 -0.000338825 29 1 0.000001166 0.000105337 0.000252523 30 34 0.000186362 -0.000279761 -0.000128942 31 48 -0.000106097 -0.000162899 0.000090212 32 48 0.000186239 0.000247644 -0.000046053 33 48 0.000463522 -0.000439841 0.000515382 34 48 -0.001231371 -0.000536100 0.000932126 35 48 -0.000088632 -0.000230629 -0.000012227 36 48 -0.000038888 0.000065401 0.000134341 37 34 0.000008891 -0.000144174 -0.000085933 38 34 0.000957802 0.000428065 0.000053986 39 48 -0.000004845 0.000138699 -0.000101498 40 34 0.000032823 -0.000018393 0.000024199 41 48 0.000174631 -0.000003387 -0.000166211 42 34 -0.000022025 0.000005874 0.000026551 43 48 -0.000065731 -0.000273808 0.000148937 44 34 -0.000009578 0.000251845 0.000157436 45 34 0.000050760 0.000172072 0.000132174 46 48 0.000077362 0.000012187 -0.000105337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001231371 RMS 0.000318075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001288088 RMS 0.000170942 Search for a local minimum. Step number 39 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 37 38 39 DE= -1.39D-04 DEPred=-1.03D-04 R= 1.34D+00 SS= 1.41D+00 RLast= 1.32D-01 DXNew= 1.8413D+00 3.9706D-01 Trust test= 1.34D+00 RLast= 1.32D-01 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 0 -1 1 0 1 1 0 -1 1 1 1 1 -1 1 ITU= 0 -1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00144 0.00413 0.00529 0.00689 0.00765 Eigenvalues --- 0.00797 0.00997 0.01076 0.01108 0.01139 Eigenvalues --- 0.01278 0.01359 0.01419 0.01480 0.01536 Eigenvalues --- 0.01585 0.01821 0.01882 0.02148 0.02253 Eigenvalues --- 0.02606 0.02998 0.03209 0.03591 0.04041 Eigenvalues --- 0.04169 0.04387 0.04505 0.04668 0.04765 Eigenvalues --- 0.04919 0.05046 0.05226 0.05287 0.05360 Eigenvalues --- 0.05442 0.05637 0.05945 0.06209 0.06465 Eigenvalues --- 0.06734 0.07006 0.07208 0.07412 0.07434 Eigenvalues --- 0.07558 0.07696 0.08013 0.08106 0.08132 Eigenvalues --- 0.08235 0.08332 0.08409 0.08554 0.08643 Eigenvalues --- 0.08678 0.08825 0.08895 0.08930 0.08974 Eigenvalues --- 0.09036 0.09065 0.09101 0.09220 0.09326 Eigenvalues --- 0.09357 0.09405 0.09444 0.09555 0.09662 Eigenvalues --- 0.09722 0.09766 0.09807 0.09886 0.09985 Eigenvalues --- 0.10052 0.10179 0.10205 0.10310 0.10336 Eigenvalues --- 0.10574 0.10819 0.11012 0.11121 0.11620 Eigenvalues --- 0.11747 0.11817 0.11962 0.12064 0.12299 Eigenvalues --- 0.12437 0.12687 0.12936 0.13152 0.13479 Eigenvalues --- 0.13734 0.14031 0.14285 0.14560 0.14800 Eigenvalues --- 0.15028 0.15247 0.16025 0.16060 0.16192 Eigenvalues --- 0.16346 0.16909 0.17532 0.17678 0.17983 Eigenvalues --- 0.20556 0.21550 0.22925 0.24714 0.25185 Eigenvalues --- 0.26782 0.27060 0.28333 0.29165 0.29522 Eigenvalues --- 0.34378 0.37002 0.37287 0.37457 0.38983 Eigenvalues --- 0.41471 0.41974 0.55299 0.55837 0.70888 Eigenvalues --- 0.71831 1.86387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-3.30088209D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41738 -0.17864 -0.50624 0.16119 0.10630 Iteration 1 RMS(Cart)= 0.01236124 RMS(Int)= 0.00008645 Iteration 2 RMS(Cart)= 0.00012557 RMS(Int)= 0.00005161 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005161 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.14136 -0.00034 -0.00466 -0.00116 -0.00580 5.13556 R2 5.15853 -0.00015 0.00264 0.00304 0.00567 5.16420 R3 5.42132 -0.00012 -0.00490 0.00063 -0.00429 5.41704 R4 5.28579 0.00007 0.00220 -0.00374 -0.00154 5.28425 R5 2.85928 -0.00066 -0.00406 -0.00034 -0.00439 2.85489 R6 2.37658 0.00129 -0.00210 0.00239 0.00029 2.37687 R7 2.56893 0.00015 -0.00118 0.00098 -0.00020 2.56873 R8 5.09776 0.00007 -0.00131 0.00121 -0.00011 5.09764 R9 5.09804 0.00014 0.00025 0.00245 0.00265 5.10070 R10 5.17157 -0.00016 0.00069 0.00131 0.00202 5.17359 R11 2.91179 -0.00055 -0.00007 -0.00001 -0.00008 2.91171 R12 3.64286 0.00040 0.00158 0.00271 0.00429 3.64716 R13 2.06172 -0.00005 0.00090 -0.00060 0.00030 2.06203 R14 5.11152 0.00008 0.00063 0.00104 0.00169 5.11321 R15 5.09602 0.00000 -0.00064 -0.00087 -0.00154 5.09448 R16 2.87284 0.00017 -0.00089 0.00115 0.00026 2.87310 R17 2.07260 -0.00017 0.00053 -0.00084 -0.00031 2.07229 R18 2.06789 0.00011 -0.00022 -0.00004 -0.00026 2.06763 R19 5.10335 0.00002 -0.00109 -0.00101 -0.00216 5.10119 R20 5.11231 0.00002 0.00014 0.00104 0.00117 5.11348 R21 2.33459 -0.00025 0.00082 -0.00076 0.00006 2.33465 R22 2.62656 0.00013 -0.00037 0.00067 0.00030 2.62687 R23 5.16415 0.00000 0.00120 0.00122 0.00241 5.16655 R24 5.20944 -0.00041 -0.00429 -0.00546 -0.00974 5.19970 R25 5.11617 -0.00002 -0.00324 -0.00118 -0.00441 5.11176 R26 5.11575 -0.00005 -0.00172 -0.00045 -0.00217 5.11358 R27 5.11147 0.00002 0.00260 0.00068 0.00327 5.11474 R28 5.09211 -0.00010 0.00041 -0.00069 -0.00028 5.09183 R29 1.85983 0.00025 -0.00042 0.00029 -0.00014 1.85969 R30 5.23412 -0.00007 0.00250 0.00147 0.00403 5.23815 R31 5.37206 -0.00008 -0.00098 0.00066 -0.00028 5.37178 R32 1.85965 0.00004 0.00032 -0.00016 0.00016 1.85981 R33 5.08507 0.00001 0.00006 0.00084 0.00092 5.08598 R34 5.20535 -0.00012 0.00000 -0.00113 -0.00113 5.20423 R35 5.07182 0.00016 0.00004 0.00095 0.00100 5.07282 R36 5.22956 -0.00003 0.00092 0.00004 0.00096 5.23052 R37 5.23588 -0.00031 -0.00204 -0.00342 -0.00548 5.23040 R38 5.23399 -0.00007 -0.00073 -0.00118 -0.00190 5.23208 R39 5.09042 0.00009 0.00078 0.00129 0.00204 5.09246 R40 5.22517 0.00001 0.00101 0.00102 0.00202 5.22719 R41 5.08354 -0.00005 0.00044 -0.00002 0.00040 5.08394 R42 5.20384 -0.00007 0.00033 -0.00054 -0.00021 5.20363 R43 5.12532 -0.00033 -0.00337 -0.00311 -0.00648 5.11884 R44 5.17601 0.00011 0.00164 0.00215 0.00382 5.17982 R45 5.05214 -0.00001 -0.00250 -0.00073 -0.00316 5.04898 R46 5.19656 0.00002 0.00043 0.00068 0.00113 5.19769 R47 5.23806 0.00005 0.00091 0.00067 0.00157 5.23963 R48 5.29566 -0.00022 -0.00169 -0.00226 -0.00401 5.29166 R49 5.13707 0.00030 0.00088 0.00176 0.00272 5.13979 R50 5.22282 0.00102 0.00581 0.01085 0.01667 5.23949 R51 6.26640 0.00010 0.00040 0.00015 0.00055 6.26695 R52 5.05839 0.00000 0.00008 0.00024 0.00032 5.05871 R53 6.26668 0.00013 0.00118 0.00166 0.00285 6.26953 R54 5.07985 -0.00002 0.00057 0.00014 0.00071 5.08056 R55 4.98876 0.00002 -0.00063 0.00014 -0.00049 4.98828 R56 4.99349 0.00000 -0.00117 -0.00063 -0.00184 4.99165 R57 4.81401 0.00005 0.00072 -0.00026 0.00046 4.81447 R58 4.80599 0.00001 0.00130 -0.00035 0.00093 4.80692 R59 5.07225 -0.00006 -0.00096 -0.00129 -0.00225 5.07000 R60 6.33068 -0.00003 -0.00030 -0.00144 -0.00174 6.32895 R61 5.01397 -0.00003 0.00022 -0.00006 0.00014 5.01412 R62 4.81058 0.00007 0.00151 0.00003 0.00152 4.81210 A1 2.20745 0.00013 0.00147 0.00108 0.00253 2.20998 A2 1.89700 -0.00010 -0.00108 -0.00453 -0.00566 1.89134 A3 2.14014 -0.00005 0.00236 0.00556 0.00791 2.14805 A4 1.91480 -0.00020 -0.00106 -0.00435 -0.00539 1.90941 A5 1.84808 -0.00009 -0.00307 -0.00152 -0.00465 1.84342 A6 1.17904 0.00037 0.00045 0.00036 0.00077 1.17981 A7 2.19009 -0.00056 -0.00171 -0.00006 -0.00177 2.18832 A8 1.99340 -0.00003 -0.00033 -0.00005 -0.00038 1.99302 A9 2.09869 0.00059 0.00218 0.00002 0.00220 2.10089 A10 1.79507 0.00008 0.00019 -0.00311 -0.00293 1.79214 A11 1.83908 0.00001 0.00058 -0.00286 -0.00224 1.83684 A12 1.84823 -0.00011 -0.00004 -0.00406 -0.00408 1.84414 A13 1.99250 0.00031 0.00105 0.00080 0.00185 1.99435 A14 1.85976 -0.00023 -0.00214 -0.00035 -0.00250 1.85726 A15 1.88200 -0.00003 -0.00011 0.00104 0.00094 1.88293 A16 1.89044 0.00007 -0.00054 0.00125 0.00071 1.89115 A17 1.93877 -0.00013 0.00147 -0.00142 0.00004 1.93881 A18 1.89695 0.00001 0.00010 -0.00140 -0.00131 1.89565 A19 2.23504 -0.00012 -0.00121 -0.00132 -0.00257 2.23246 A20 2.15791 -0.00002 0.00050 0.00099 0.00148 2.15939 A21 1.88814 0.00015 0.00090 0.00080 0.00172 1.88986 A22 2.00205 -0.00056 -0.00541 -0.00094 -0.00635 1.99570 A23 1.92211 0.00020 0.00039 -0.00070 -0.00029 1.92183 A24 1.91725 -0.00006 -0.00146 -0.00051 -0.00200 1.91525 A25 1.88205 0.00019 0.00529 -0.00029 0.00500 1.88704 A26 1.86819 0.00030 0.00026 0.00111 0.00134 1.86953 A27 1.86670 -0.00004 0.00148 0.00156 0.00302 1.86972 A28 2.18139 -0.00002 0.00078 0.00144 0.00220 2.18359 A29 2.22867 -0.00014 -0.00081 -0.00114 -0.00194 2.22673 A30 1.87235 0.00016 0.00000 -0.00019 -0.00016 1.87219 A31 2.18897 0.00010 0.00166 0.00066 0.00232 2.19128 A32 1.95853 0.00023 -0.00266 0.00072 -0.00194 1.95660 A33 2.13562 -0.00033 0.00099 -0.00137 -0.00038 2.13524 A34 2.21868 0.00007 0.00096 0.00139 0.00235 2.22102 A35 2.10960 0.00024 0.00167 0.00354 0.00518 2.11479 A36 1.92669 -0.00031 -0.00133 -0.00398 -0.00538 1.92131 A37 1.79276 0.00000 -0.00172 -0.00118 -0.00293 1.78983 A38 1.74676 0.00003 -0.00054 0.00099 0.00052 1.74728 A39 1.83088 -0.00012 0.00053 -0.00074 -0.00014 1.83074 A40 1.75603 -0.00005 -0.00297 -0.00142 -0.00428 1.75175 A41 1.75182 0.00014 -0.00053 0.00139 0.00084 1.75266 A42 1.84524 -0.00020 -0.00227 -0.00355 -0.00576 1.83948 A43 1.96075 -0.00001 -0.00459 0.00188 -0.00271 1.95803 A44 2.10183 0.00032 -0.00043 0.00171 0.00155 2.10338 A45 2.06211 0.00037 0.00114 0.00574 0.00705 2.06916 A46 1.95433 -0.00061 -0.00642 -0.00870 -0.01496 1.93937 A47 1.94876 0.00002 0.00030 -0.00009 0.00021 1.94896 A48 1.73626 -0.00006 -0.00154 -0.00155 -0.00309 1.73317 A49 1.95374 0.00001 0.00030 0.00042 0.00071 1.95444 A50 1.69357 0.00001 -0.00063 -0.00040 -0.00103 1.69254 A51 1.66717 -0.00007 -0.00022 -0.00006 -0.00023 1.66694 A52 1.98706 0.00000 0.00031 0.00051 0.00085 1.98791 A53 1.73499 0.00021 0.00166 0.00327 0.00492 1.73992 A54 2.27058 0.00015 -0.00049 0.00017 -0.00023 2.27034 A55 1.96510 0.00011 0.00097 0.00286 0.00383 1.96893 A56 2.04039 -0.00026 -0.00071 -0.00272 -0.00342 2.03697 A57 1.97955 -0.00016 -0.00063 -0.00268 -0.00331 1.97624 A58 2.20778 0.00015 0.00084 0.00218 0.00303 2.21081 A59 1.93549 -0.00018 -0.00112 -0.00182 -0.00295 1.93255 A60 2.10007 0.00003 0.00055 0.00016 0.00071 2.10077 A61 1.69952 -0.00014 0.00091 0.00124 0.00213 1.70164 A62 1.96219 0.00002 -0.00041 0.00002 -0.00039 1.96181 A63 1.80835 0.00024 0.00299 0.00503 0.00802 1.81637 A64 1.72281 -0.00005 0.00026 0.00013 0.00037 1.72318 A65 1.96022 0.00002 -0.00031 -0.00017 -0.00047 1.95975 A66 1.69348 0.00007 0.00064 0.00120 0.00185 1.69534 A67 1.65345 -0.00005 -0.00112 -0.00069 -0.00179 1.65166 A68 1.90992 -0.00008 -0.00067 -0.00068 -0.00131 1.90860 A69 1.63851 -0.00011 -0.00236 -0.00326 -0.00566 1.63284 A70 1.53971 -0.00018 -0.00274 -0.00106 -0.00372 1.53599 A71 1.98957 -0.00009 -0.00011 -0.00065 -0.00078 1.98878 A72 1.52764 0.00002 -0.00316 -0.00292 -0.00609 1.52154 A73 2.22818 0.00017 0.00156 0.00309 0.00463 2.23282 A74 1.90602 -0.00011 -0.00056 -0.00051 -0.00105 1.90497 A75 2.10398 -0.00005 -0.00095 -0.00170 -0.00266 2.10132 A76 2.22280 0.00027 0.00146 0.00282 0.00429 2.22709 A77 2.04520 -0.00005 0.00032 0.00124 0.00161 2.04681 A78 2.00073 -0.00023 -0.00224 -0.00438 -0.00666 1.99407 A79 1.81605 0.00045 0.00353 0.00707 0.01061 1.82665 A80 1.98073 -0.00034 0.00040 -0.00143 -0.00123 1.97950 A81 2.32362 -0.00007 0.00239 0.00148 0.00366 2.32727 A82 1.68586 0.00036 0.00208 0.00711 0.00936 1.69521 A83 1.98739 -0.00048 -0.00433 -0.00833 -0.01277 1.97462 A84 2.16804 0.00007 0.00275 0.00321 0.00596 2.17400 A85 1.96717 0.00006 0.00026 -0.00068 -0.00041 1.96676 A86 1.68143 -0.00003 0.00045 0.00108 0.00153 1.68296 A87 2.07492 -0.00006 -0.00031 0.00001 -0.00031 2.07461 A88 1.69165 -0.00005 -0.00055 -0.00074 -0.00130 1.69035 A89 2.07762 -0.00003 0.00012 0.00064 0.00075 2.07837 A90 2.03076 0.00005 0.00049 -0.00077 -0.00027 2.03049 A91 1.59933 -0.00015 -0.00148 -0.00245 -0.00392 1.59541 A92 2.00159 -0.00009 -0.00069 0.00007 -0.00062 2.00097 A93 1.74414 0.00016 0.00111 0.00309 0.00423 1.74837 A94 2.08667 0.00006 0.00019 0.00069 0.00088 2.08755 A95 1.45901 0.00005 0.00028 -0.00042 -0.00013 1.45889 A96 1.68788 -0.00004 0.00022 0.00084 0.00106 1.68894 A97 1.68911 0.00000 0.00015 0.00070 0.00085 1.68997 A98 1.50027 0.00005 -0.00033 -0.00123 -0.00154 1.49873 A99 1.68365 0.00018 -0.00032 0.00097 0.00065 1.68430 A100 1.65997 -0.00009 -0.00120 -0.00106 -0.00225 1.65772 A101 1.70750 0.00000 -0.00012 -0.00041 -0.00053 1.70697 A102 2.62108 -0.00002 -0.00017 -0.00034 -0.00052 2.62056 A103 1.70695 -0.00005 0.00048 0.00022 0.00070 1.70765 A104 2.62295 -0.00007 0.00035 -0.00017 0.00017 2.62312 A105 1.99962 -0.00002 -0.00037 -0.00236 -0.00274 1.99689 A106 2.01641 -0.00028 -0.00248 -0.00270 -0.00514 2.01127 A107 1.57236 -0.00021 -0.00179 -0.00287 -0.00468 1.56768 A108 2.08207 0.00023 0.00223 0.00377 0.00596 2.08803 A109 1.75871 0.00005 0.00031 0.00130 0.00161 1.76031 A110 1.41230 0.00008 -0.00254 -0.00286 -0.00531 1.40699 A111 1.67864 0.00004 0.00021 0.00107 0.00129 1.67992 A112 1.60643 0.00005 -0.00065 0.00036 -0.00030 1.60614 A113 1.72896 0.00003 0.00052 0.00080 0.00129 1.73025 A114 2.63133 0.00005 0.00055 0.00101 0.00159 2.63292 D1 2.42525 -0.00019 0.00444 -0.00425 0.00012 2.42537 D2 0.54148 -0.00007 0.00432 -0.00345 0.00087 0.54235 D3 0.08896 0.00014 0.00596 0.00804 0.01395 0.10291 D4 -1.79481 0.00025 0.00585 0.00884 0.01470 -1.78011 D5 -1.21670 -0.00023 0.00574 0.00922 0.01494 -1.20176 D6 -3.10047 -0.00012 0.00562 0.01002 0.01569 -3.08478 D7 -0.56196 0.00011 -0.00399 0.00379 -0.00019 -0.56215 D8 -2.45280 0.00029 -0.00092 0.00752 0.00672 -2.44607 D9 1.76784 -0.00018 -0.00551 -0.00864 -0.01418 1.75366 D10 -0.12300 0.00001 -0.00244 -0.00491 -0.00727 -0.13027 D11 3.01320 0.00016 -0.00614 -0.00946 -0.01562 2.99758 D12 1.12236 0.00034 -0.00307 -0.00574 -0.00870 1.11366 D13 3.04786 -0.00010 0.00194 -0.00396 -0.00199 3.04586 D14 -0.72643 -0.00016 -0.00899 -0.00911 -0.01802 -0.74446 D15 0.56975 0.00002 0.00195 0.00343 0.00534 0.57509 D16 3.07864 -0.00005 -0.00898 -0.00172 -0.01069 3.06795 D17 -1.16844 -0.00007 0.00495 0.00347 0.00840 -1.16005 D18 1.34045 -0.00013 -0.00598 -0.00167 -0.00763 1.33281 D19 0.26710 -0.00017 -0.00014 -0.01221 -0.01237 0.25473 D20 2.99600 -0.00015 0.00168 -0.00088 0.00086 2.99687 D21 -1.45148 -0.00028 0.00182 -0.00505 -0.00328 -1.45476 D22 2.62391 -0.00010 -0.00300 0.01016 0.00716 2.63107 D23 -1.57333 0.00001 -0.00451 0.01195 0.00744 -1.56590 D24 0.46059 -0.00012 -0.00554 0.01066 0.00511 0.46571 D25 -0.56598 -0.00007 0.00066 0.00785 0.00851 -0.55747 D26 1.51997 0.00003 -0.00086 0.00964 0.00878 1.52875 D27 -2.72929 -0.00009 -0.00189 0.00835 0.00646 -2.72283 D28 -3.12135 0.00002 -0.00113 0.00095 -0.00018 -3.12153 D29 -0.02528 0.00001 0.00221 -0.00123 0.00098 -0.02430 D30 0.56315 0.00021 0.00489 0.01250 0.01736 0.58051 D31 -2.50050 0.00014 0.00122 0.00361 0.00478 -2.49571 D32 2.49585 0.00013 0.00520 0.00587 0.01102 2.50687 D33 -0.56780 0.00005 0.00153 -0.00301 -0.00156 -0.56936 D34 2.50088 -0.00011 -0.00300 -0.00548 -0.00847 2.49241 D35 -0.59314 -0.00014 -0.00238 -0.00926 -0.01163 -0.60477 D36 0.57502 -0.00011 -0.00379 0.00029 -0.00348 0.57154 D37 -2.51900 -0.00014 -0.00317 -0.00350 -0.00664 -2.52565 D38 0.71066 -0.00001 -0.00330 0.00245 -0.00077 0.70989 D39 -2.70906 -0.00004 0.00259 0.00644 0.00912 -2.69995 D40 2.60519 0.00005 -0.00275 -0.00369 -0.00645 2.59874 D41 -0.81453 0.00001 0.00314 0.00030 0.00344 -0.81109 D42 -1.15569 -0.00009 -0.00812 -0.01639 -0.02451 -1.18020 D43 0.97099 -0.00009 -0.00475 -0.01797 -0.02272 0.94827 D44 3.02262 -0.00005 -0.00361 -0.01680 -0.02041 3.00221 D45 3.05893 -0.00004 -0.00570 -0.01730 -0.02301 3.03592 D46 -1.09758 -0.00003 -0.00233 -0.01889 -0.02122 -1.11880 D47 0.95405 0.00000 -0.00119 -0.01771 -0.01890 0.93514 D48 0.97682 -0.00001 -0.00635 -0.01552 -0.02187 0.95494 D49 3.10350 0.00000 -0.00298 -0.01710 -0.02008 3.08341 D50 -1.12806 0.00003 -0.00184 -0.01593 -0.01777 -1.14583 D51 2.16216 -0.00029 0.00698 0.00315 0.01013 2.17229 D52 -1.97002 -0.00002 0.00667 0.00461 0.01128 -1.95874 D53 0.13824 -0.00014 0.00818 0.00281 0.01098 0.14922 D54 -1.71347 -0.00013 -0.00338 -0.00867 -0.01201 -1.72548 D55 0.05983 -0.00015 -0.00468 -0.00970 -0.01435 0.04548 D56 1.35983 -0.00007 -0.00013 -0.00086 -0.00097 1.35886 D57 3.13313 -0.00009 -0.00143 -0.00189 -0.00331 3.12982 D58 1.71581 0.00017 0.00241 0.00659 0.00904 1.72485 D59 -0.07915 -0.00003 0.00060 0.00288 0.00351 -0.07565 D60 -1.36120 0.00012 -0.00054 -0.00068 -0.00124 -1.36244 D61 3.12702 -0.00008 -0.00235 -0.00439 -0.00677 3.12025 D62 -2.79074 0.00005 0.00743 0.00810 0.01551 -2.77522 D63 0.36239 0.00003 0.00828 0.00769 0.01595 0.37834 D64 1.34411 0.00003 0.00657 0.00987 0.01645 1.36056 D65 -1.78595 0.00001 0.00742 0.00945 0.01689 -1.76906 D66 -0.65901 -0.00016 0.00218 0.00766 0.00984 -0.64918 D67 2.49411 -0.00019 0.00303 0.00724 0.01028 2.50439 D68 -1.71630 -0.00016 -0.00107 -0.00648 -0.00754 -1.72384 D69 0.16982 0.00004 0.00262 -0.00028 0.00231 0.17213 D70 1.38588 -0.00015 -0.00161 -0.00338 -0.00498 1.38090 D71 -3.01119 0.00006 0.00208 0.00282 0.00488 -3.00631 D72 1.76477 0.00008 0.00075 0.00522 0.00597 1.77074 D73 -0.00401 0.00003 -0.00002 0.00388 0.00386 -0.00015 D74 -1.33601 0.00006 0.00124 0.00194 0.00320 -1.33281 D75 -3.10479 0.00000 0.00047 0.00059 0.00109 -3.10370 D76 -3.10154 -0.00006 -0.00055 -0.00205 -0.00260 -3.10414 D77 0.05118 -0.00009 0.00026 -0.00246 -0.00220 0.04898 D78 -1.81236 0.00012 0.00555 0.00223 0.00780 -1.80457 D79 -0.14018 -0.00003 0.00252 -0.00158 0.00095 -0.13923 D80 1.58337 0.00008 -0.00021 -0.00234 -0.00247 1.58090 D81 -3.02763 -0.00007 -0.00324 -0.00615 -0.00932 -3.03695 D82 1.80150 -0.00005 -0.00689 -0.00569 -0.01261 1.78888 D83 0.29183 0.00000 -0.00222 -0.00205 -0.00431 0.28752 D84 -1.57583 -0.00004 -0.00163 -0.00173 -0.00342 -1.57926 D85 -3.08550 0.00001 0.00304 0.00191 0.00488 -3.08063 D86 -1.75443 -0.00006 -0.00051 -0.00586 -0.00644 -1.76086 D87 1.25312 -0.00008 -0.00176 -0.00319 -0.00502 1.24810 D88 0.06468 -0.00006 -0.00143 -0.00541 -0.00688 0.05779 D89 3.07222 -0.00007 -0.00269 -0.00274 -0.00547 3.06675 D90 1.73985 0.00008 -0.00016 0.00333 0.00309 1.74294 D91 -1.09977 0.00007 -0.00121 0.00149 0.00020 -1.09957 D92 -0.11339 0.00010 0.00167 0.00446 0.00609 -0.10730 D93 -2.95300 0.00009 0.00062 0.00262 0.00319 -2.94981 D94 -1.69424 -0.00015 0.00107 -0.00368 -0.00256 -1.69681 D95 1.12616 -0.00013 0.00101 -0.00109 -0.00004 1.12613 D96 0.12206 -0.00007 -0.00098 -0.00361 -0.00459 0.11747 D97 2.94247 -0.00005 -0.00105 -0.00101 -0.00207 2.94040 D98 1.76632 0.00000 -0.00355 -0.00043 -0.00399 1.76234 D99 -1.18253 0.00009 -0.00059 0.00222 0.00171 -1.18082 D100 -0.05307 0.00005 0.00023 0.00155 0.00181 -0.05127 D101 -3.00192 0.00014 0.00318 0.00420 0.00750 -2.99442 D102 -2.48524 -0.00008 -0.00910 -0.00934 -0.01847 -2.50372 D103 0.15559 -0.00003 0.00014 0.00096 0.00106 0.15665 D104 1.25343 -0.00032 -0.00171 -0.00904 -0.01039 1.24304 D105 -2.38893 -0.00028 0.00753 0.00126 0.00914 -2.37978 D106 2.48414 0.00011 0.00783 0.00667 0.01444 2.49858 D107 0.17888 0.00003 0.00537 0.00237 0.00773 0.18661 D108 -1.23962 0.00034 -0.00016 0.00503 0.00467 -1.23495 D109 2.73830 0.00026 -0.00261 0.00072 -0.00203 2.73627 D110 -0.51526 0.00001 -0.00059 -0.00177 -0.00239 -0.51765 D111 2.29861 -0.00001 0.00030 -0.00003 0.00025 2.29886 D112 -2.50008 0.00001 -0.00045 -0.00179 -0.00224 -2.50233 D113 0.31379 -0.00001 0.00045 -0.00005 0.00039 0.31418 D114 -0.74414 0.00001 0.00154 0.00170 0.00325 -0.74089 D115 -2.49388 0.00007 0.00192 0.00215 0.00408 -2.48980 D116 2.98583 0.00007 0.00138 0.00154 0.00294 2.98877 D117 1.05732 -0.00006 -0.00036 -0.00009 -0.00045 1.05687 D118 -0.69242 0.00000 0.00001 0.00036 0.00037 -0.69204 D119 -1.49590 0.00000 -0.00052 -0.00025 -0.00076 -1.49666 D120 0.59886 -0.00007 0.00046 0.00336 0.00383 0.60269 D121 -2.40392 -0.00008 0.00170 0.00024 0.00191 -2.40201 D122 2.61170 -0.00005 0.00107 0.00448 0.00557 2.61727 D123 -0.39108 -0.00006 0.00231 0.00136 0.00365 -0.38743 D124 0.74407 0.00000 -0.00133 -0.00098 -0.00226 0.74181 D125 2.52307 0.00011 -0.00077 0.00114 0.00045 2.52352 D126 -2.98283 0.00004 -0.00129 -0.00076 -0.00197 -2.98480 D127 -1.00761 -0.00003 -0.00196 -0.00261 -0.00458 -1.01219 D128 0.77139 0.00008 -0.00140 -0.00049 -0.00187 0.76952 D129 1.54868 0.00001 -0.00192 -0.00238 -0.00429 1.54439 D130 -1.72872 -0.00014 -0.00291 -0.00602 -0.00887 -1.73759 D131 2.90173 -0.00004 -0.00169 -0.00476 -0.00639 2.89534 D132 1.29797 -0.00012 -0.00394 -0.00356 -0.00748 1.29049 D133 -0.35476 -0.00003 -0.00272 -0.00230 -0.00500 -0.35977 D134 1.55407 0.00006 0.00023 0.00095 0.00118 1.55526 D135 -3.05171 0.00008 0.00040 0.00153 0.00193 -3.04979 D136 -1.30687 0.00003 -0.00083 -0.00118 -0.00202 -1.30888 D137 0.37053 0.00004 -0.00067 -0.00060 -0.00127 0.36926 D138 -0.62425 0.00008 0.00043 0.00044 0.00087 -0.62338 D139 2.32877 0.00001 -0.00231 -0.00165 -0.00395 2.32482 D140 -2.63635 0.00004 -0.00026 -0.00128 -0.00152 -2.63788 D141 0.31667 -0.00003 -0.00300 -0.00336 -0.00634 0.31033 D142 -0.75901 -0.00004 -0.00134 -0.00244 -0.00380 -0.76280 D143 3.00134 -0.00002 -0.00124 -0.00196 -0.00324 2.99810 D144 -2.53741 0.00000 -0.00082 -0.00231 -0.00313 -2.54054 D145 1.05705 -0.00007 0.00103 0.00141 0.00240 1.05945 D146 -1.46579 -0.00005 0.00113 0.00190 0.00296 -1.46284 D147 -0.72135 -0.00003 0.00155 0.00155 0.00306 -0.71829 D148 0.50695 -0.00004 0.00055 0.00270 0.00328 0.51023 D149 -2.28116 -0.00005 0.00048 -0.00048 0.00005 -2.28112 D150 2.49569 -0.00002 0.00047 0.00282 0.00329 2.49897 D151 -0.29242 -0.00003 0.00041 -0.00036 0.00005 -0.29237 D152 0.72080 0.00004 0.00033 0.00069 0.00100 0.72181 D153 2.46385 0.00000 0.00062 0.00141 0.00203 2.46588 D154 -3.01016 -0.00003 0.00033 0.00061 0.00092 -3.00924 D155 -1.06723 0.00007 -0.00019 0.00004 -0.00013 -1.06736 D156 0.67582 0.00003 0.00010 0.00077 0.00089 0.67671 D157 1.48500 0.00000 -0.00019 -0.00004 -0.00022 1.48478 D158 -0.02702 0.00012 0.00427 0.00359 0.00783 -0.01919 D159 2.15176 -0.00015 0.00194 0.00074 0.00272 2.15448 D160 -1.94493 0.00021 0.00531 0.00471 0.00996 -1.93497 D161 0.23386 -0.00006 0.00298 0.00186 0.00484 0.23870 D162 -0.62278 0.00003 0.00008 0.00042 0.00049 -0.62229 D163 -2.31294 0.00010 0.00107 0.00179 0.00283 -2.31010 D164 3.13395 0.00003 0.00034 0.00044 0.00074 3.13469 D165 1.05992 -0.00008 -0.00206 -0.00156 -0.00360 1.05632 D166 -0.63024 0.00000 -0.00107 -0.00020 -0.00126 -0.63150 D167 -1.46654 -0.00007 -0.00180 -0.00155 -0.00335 -1.46989 D168 0.07016 0.00000 0.00001 0.00248 0.00262 0.07278 D169 -2.42371 0.00000 -0.01110 -0.01023 -0.02141 -2.44513 D170 2.06183 -0.00009 0.00019 0.00205 0.00242 2.06425 D171 -0.43205 -0.00009 -0.01092 -0.01067 -0.02161 -0.45366 D172 0.53960 0.00005 0.00140 0.00394 0.00536 0.54495 D173 3.03754 -0.00018 -0.00052 0.00088 0.00038 3.03792 D174 2.19919 -0.00017 -0.00060 0.00079 0.00023 2.19942 D175 -0.97790 0.00023 0.00582 0.00637 0.01212 -0.96579 D176 1.52004 0.00001 0.00390 0.00330 0.00714 1.52718 D177 0.68169 0.00001 0.00382 0.00321 0.00699 0.68868 D178 -1.55385 -0.00010 -0.00122 -0.00300 -0.00419 -1.55804 D179 3.05331 -0.00006 -0.00146 -0.00373 -0.00516 3.04815 D180 1.29333 -0.00003 -0.00073 0.00039 -0.00035 1.29299 D181 -0.38269 0.00000 -0.00097 -0.00034 -0.00132 -0.38401 D182 1.80516 0.00004 0.00173 0.00204 0.00380 1.80897 D183 -2.88824 0.00009 0.00078 0.00194 0.00273 -2.88550 D184 -1.16813 0.00006 0.00400 0.00364 0.00766 -1.16047 D185 0.42165 0.00011 0.00305 0.00354 0.00659 0.42824 D186 -0.97140 -0.00002 -0.00090 -0.00224 -0.00317 -0.97456 D187 -2.64575 -0.00005 -0.00115 -0.00322 -0.00442 -2.65017 D188 1.47805 0.00020 0.01192 0.01367 0.02565 1.50371 D189 -0.19630 0.00016 0.01167 0.01269 0.02440 -0.17190 D190 0.77954 0.00000 -0.00210 0.00075 -0.00127 0.77827 D191 2.45757 0.00019 -0.00237 0.00169 -0.00061 2.45696 D192 -1.26112 -0.00013 -0.00316 -0.00422 -0.00741 -1.26853 D193 0.41691 0.00006 -0.00343 -0.00328 -0.00674 0.41017 D194 1.00005 0.00003 -0.00028 -0.00105 -0.00133 0.99872 D195 -0.98750 -0.00001 -0.00054 -0.00042 -0.00096 -0.98846 D196 -1.06742 0.00004 0.00005 0.00046 0.00051 -1.06692 D197 0.97671 0.00008 0.00038 -0.00048 -0.00010 0.97661 D198 -0.73728 -0.00002 0.00070 0.00111 0.00181 -0.73547 D199 -0.75213 0.00002 0.00261 0.00438 0.00699 -0.74513 D200 0.73422 0.00002 0.00103 0.00085 0.00189 0.73611 D201 0.71938 0.00006 0.00295 0.00412 0.00707 0.72645 D202 0.79446 0.00010 0.00209 0.00239 0.00449 0.79894 D203 0.88424 0.00007 0.00280 0.00602 0.00883 0.89308 D204 -0.71523 0.00004 0.00257 0.00367 0.00623 -0.70900 D205 -0.62544 0.00002 0.00328 0.00729 0.01058 -0.61487 D206 1.03971 0.00002 -0.00065 -0.00121 -0.00183 1.03788 D207 -0.96845 0.00008 0.00011 0.00170 0.00181 -0.96664 D208 -0.83096 -0.00020 -0.00264 -0.00358 -0.00625 -0.83721 D209 -0.96324 0.00008 0.00133 -0.00023 0.00106 -0.96218 D210 0.58421 -0.00011 -0.00525 -0.00640 -0.01160 0.57261 D211 0.45193 0.00017 -0.00129 -0.00304 -0.00429 0.44764 Item Value Threshold Converged? Maximum Force 0.001288 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.071304 0.001800 NO RMS Displacement 0.012366 0.001200 NO Predicted change in Energy=-8.297552D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.081865 1.876151 -4.034523 2 6 0 -5.280075 -1.913860 -7.049107 3 34 0 -4.786097 -0.862845 1.414300 4 6 0 -4.458075 -0.646779 -7.083250 5 48 0 -2.231687 -0.386863 0.689560 6 6 0 -4.158301 -0.124417 -8.501477 7 48 0 -5.942254 1.560296 1.136413 8 6 0 -3.230993 -1.014010 -9.314047 9 48 0 -5.825978 -2.412027 -0.589178 10 8 0 -2.566994 -0.655887 -10.292398 11 1 0 -5.092021 -0.001668 -9.063306 12 34 0 -1.392509 1.640381 -3.722692 13 8 0 -5.227687 -2.791956 -6.150089 14 34 0 -5.646239 3.948756 -3.182985 15 8 0 -6.166689 -2.030417 -8.072855 16 34 0 -5.299525 -0.607514 -3.282228 17 8 0 -3.213066 -2.321115 -8.841315 18 34 0 -0.793082 1.875071 1.057510 19 1 0 -6.698259 -2.856359 -8.011898 20 34 0 -0.718310 -2.135588 -0.695878 21 1 0 -2.585550 -2.883028 -9.350298 22 48 0 -1.101602 -0.972140 -3.084514 23 16 0 -5.482783 0.693464 -6.145917 24 48 0 -1.066910 2.967341 -1.386979 25 34 0 -8.450269 1.989742 0.235087 26 1 0 -3.535962 -0.830536 -6.529525 27 34 0 -4.828269 3.982953 1.596700 28 34 0 -4.592308 -4.469911 -1.899923 29 1 0 -3.687127 0.861178 -8.440279 30 34 0 -8.528848 -2.449704 -1.103154 31 48 0 -4.307621 4.683192 -0.948166 32 48 0 -7.809458 2.600005 -2.310292 33 48 0 -8.059191 -0.851742 -3.192286 34 48 0 -4.084255 -3.030673 -4.137761 35 48 0 -2.214024 3.787129 2.439265 36 48 0 -1.955230 -4.568076 -1.158639 37 34 0 -1.798109 5.623847 -1.659046 38 34 0 -1.563142 -2.658706 -5.230030 39 48 0 -1.058434 6.398788 0.753478 40 34 0 -0.944718 5.994162 3.266277 41 48 0 -0.518175 -4.824956 -4.137896 42 34 0 -0.353132 -6.460963 -2.197092 43 48 0 -9.908053 -0.351085 0.018824 44 34 0 -9.368630 1.292510 -4.234014 45 34 0 -12.513578 -0.029107 -0.534045 46 48 0 -11.473918 0.884965 -2.671333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.988749 0.000000 3 Se 6.139031 8.542711 0.000000 4 C 3.975104 1.510743 8.506623 0.000000 5 Cd 5.555299 8.456439 2.697558 8.089557 0.000000 6 C 4.895079 2.563174 9.963033 1.540809 9.394460 7 Cd 5.504488 8.916893 2.699172 8.639261 4.214192 8 C 6.078683 3.184089 10.841523 2.572361 10.072937 9 Cd 5.770685 6.502066 2.737744 6.867331 4.319188 10 O 6.918602 4.411603 11.916963 3.724902 10.990368 11 H 5.462169 2.783674 10.517388 2.176851 10.170953 12 Se 2.717620 6.229834 6.646146 5.091379 4.927667 13 O 5.251643 1.257788 7.818980 2.462697 7.844825 14 Se 2.732778 7.032158 6.710169 6.143513 6.741911 15 O 5.992987 1.359312 9.657917 2.411044 9.745021 16 Se 2.866573 3.987016 4.731403 3.893244 5.023487 17 O 6.440272 2.765935 10.477529 2.728414 9.774559 18 Se 6.061756 10.010312 4.854652 9.277061 2.705793 19 H 6.712800 1.956148 9.822610 3.280710 10.087817 20 Se 6.209194 7.824473 4.756008 7.549894 2.695883 21 H 7.290144 3.673585 11.171396 3.694139 10.351560 22 Cd 4.230513 5.836478 5.816078 5.230837 3.982872 23 S 2.796302 2.766763 7.750119 1.929992 7.645945 24 Cd 4.158141 8.581176 6.029083 7.550455 4.113321 25 Se 6.109454 8.851424 4.791028 8.743392 6.672748 26 H 3.721452 2.117897 8.041657 1.091178 7.349365 27 Se 6.058581 10.475043 4.849413 9.844440 5.163375 28 Se 6.714877 5.789691 4.902301 6.442145 5.380449 29 H 4.538357 3.489081 10.064428 2.170213 9.328981 30 Se 6.861604 6.796765 4.781619 7.455420 6.864647 31 Cd 4.178043 9.038155 6.047206 8.128375 5.718138 32 Cd 4.170358 7.016346 5.916471 6.674915 7.002287 33 Cd 4.895905 4.871000 5.651010 5.305624 7.017454 34 Cd 4.907911 3.339640 6.001454 3.807702 5.807303 35 Cd 7.003613 11.486129 5.411872 10.741210 4.525924 36 Cd 7.370302 7.266159 5.325652 7.532716 4.579827 37 Se 4.990356 9.899185 7.775004 8.707362 6.467811 38 Se 5.323358 4.204692 7.599978 3.982827 6.375717 39 Cd 7.247091 12.157413 8.189228 11.073024 6.886630 40 Se 8.949938 13.701799 8.074934 12.788999 7.000946 41 Cd 7.590482 6.294865 8.046139 6.454075 6.777692 42 Se 9.315959 8.276048 8.002016 8.633067 6.982580 43 Cd 7.438727 8.591629 5.333262 8.957072 7.705697 44 Se 5.322623 5.909470 7.586080 5.999378 8.831638 45 Se 9.326153 9.915739 8.012810 10.400228 10.360622 46 Cd 7.581766 8.084677 8.029582 8.428125 9.916249 6 7 8 9 10 6 C 0.000000 7 Cd 9.945334 0.000000 8 C 1.520377 11.099104 0.000000 9 Cd 8.403498 4.332497 9.209329 0.000000 10 O 2.454000 12.121121 1.235442 10.385446 0.000000 11 H 1.096609 10.353594 2.133338 8.840779 2.883475 12 Se 5.796628 6.657139 6.456706 6.774701 7.057854 13 O 3.713270 8.517383 4.142283 5.605893 5.366637 14 Se 6.862292 4.944650 8.249387 6.871660 9.012671 15 O 2.801816 9.887073 3.345437 7.501143 4.446741 16 Se 5.364357 4.963556 6.389593 3.284195 7.524065 17 O 2.415459 11.048479 1.390079 8.656405 2.301311 18 Se 10.329418 5.159387 11.038993 6.813283 11.763202 19 H 3.762257 10.186755 4.136639 7.486994 5.206736 20 Se 8.763887 6.656308 9.046786 5.116256 9.884348 21 H 3.286940 11.873571 1.977660 9.353044 2.418274 22 Cd 6.277382 6.903721 6.583551 5.533507 7.362132 23 S 2.823445 7.348119 4.245359 6.374889 5.245557 24 Cd 8.350554 5.667122 9.130871 7.226536 9.730597 25 Se 9.960833 2.699436 11.289345 5.190557 12.346668 26 H 2.185063 8.382896 2.807174 6.559956 3.889551 27 Se 10.922112 2.705937 12.106417 6.831490 12.960820 28 Se 7.915314 6.885135 8.292506 2.734023 9.438342 29 H 1.094143 9.863438 2.118457 8.770881 2.643204 30 Se 8.901900 5.271265 9.876601 2.751563 11.099716 31 Cd 8.954770 4.095116 10.178664 7.264737 10.901845 32 Cd 7.686623 4.055518 9.114605 5.658347 10.089513 33 Cd 6.628231 5.388599 7.798319 3.768011 8.978539 34 Cd 5.243455 7.235059 5.620401 4.001096 6.769138 35 Cd 11.780502 4.533862 12.736777 7.787632 13.489263 36 Cd 8.860976 7.662935 8.987192 4.467161 9.955150 37 Se 9.242938 6.442125 10.232953 9.052271 10.703318 38 Se 4.884653 8.803874 4.708072 6.306356 5.535935 39 Cd 11.739487 6.885444 12.689548 10.107554 13.193012 40 Se 13.647130 7.012194 14.581018 10.457306 15.188568 41 Cd 7.374715 9.900021 6.976763 6.825569 7.710816 42 Se 9.714752 10.329141 9.412886 6.995092 10.204611 43 Cd 10.281369 4.542020 11.494567 4.613077 12.661174 44 Se 6.882328 6.375990 8.294417 6.289579 9.314640 45 Se 11.545549 6.964117 12.815024 7.099672 13.948219 46 Cd 9.408914 6.749394 10.755350 6.863290 11.823203 11 12 13 14 15 11 H 0.000000 12 Se 6.701110 0.000000 13 O 4.036204 6.344009 0.000000 14 Se 7.105715 4.869713 7.376726 0.000000 15 O 2.500345 7.429096 2.271276 7.741590 0.000000 16 Se 5.816440 4.528997 3.605770 4.570521 5.072153 17 O 2.993257 6.723703 3.394567 8.789102 3.065767 18 Se 11.154996 4.823352 9.664178 6.770162 11.291238 19 H 3.440164 8.171226 2.373407 8.410395 0.984106 20 Se 9.679711 4.886111 7.107300 8.215194 9.171460 21 H 3.829751 7.318095 4.150965 9.699321 3.896583 22 Cd 7.253359 2.705025 5.452895 6.699152 7.187392 23 S 3.024411 4.847578 3.494745 4.404840 3.405928 24 Cd 9.162016 2.705992 8.553876 5.015882 9.781936 25 Se 10.084823 8.099262 8.603496 4.835653 9.507803 26 H 3.086809 4.310236 2.617837 6.204373 3.277545 27 Se 11.383431 6.751890 10.299110 4.849292 11.465264 28 Se 8.457480 7.134204 4.613367 8.580849 6.821649 29 H 1.762496 5.303589 4.578612 6.403937 3.826820 30 Se 9.009367 8.632388 6.040394 7.319524 7.371047 31 Cd 9.403122 5.045253 9.153380 2.706605 9.964430 32 Cd 7.730224 6.640255 7.105126 2.694483 7.572755 33 Cd 6.632918 7.136992 4.531053 5.372821 5.365705 34 Cd 5.869536 5.407081 2.326776 7.215527 4.563114 35 Cd 12.447771 6.576711 11.231363 6.589076 12.648006 36 Cd 9.652736 6.740620 6.227211 9.500419 8.484249 37 Se 9.865057 4.504570 10.136923 4.465022 10.899963 38 Se 5.848662 4.558874 3.780629 8.032474 5.446930 39 Cd 12.393745 6.541417 12.227497 6.522756 13.230643 40 Se 14.323712 8.246310 13.572312 8.238991 14.840444 41 Cd 8.273079 6.537387 5.510128 10.207200 7.429607 42 Se 10.551041 8.309004 7.269738 11.719694 9.378261 43 Cd 10.285978 9.512064 8.119062 6.848596 9.071561 44 Se 6.579236 8.000060 6.123856 4.692174 6.002580 45 Se 11.306129 11.689005 9.605076 8.366637 10.055938 46 Cd 9.075905 10.164193 8.039707 6.603820 8.114343 16 17 18 19 20 16 Se 0.000000 17 O 6.180064 0.000000 18 Se 6.730868 11.020482 0.000000 19 H 5.420658 3.622291 11.811507 0.000000 20 Se 5.478298 8.520937 4.377824 9.476468 0.000000 21 H 7.026030 0.984167 11.583389 4.325089 8.885056 22 Cd 4.218365 6.278438 5.035688 7.691032 2.684418 23 S 3.150689 4.637291 8.676338 4.190526 7.772172 24 Cd 5.855476 9.388338 2.691386 10.465044 5.161301 25 Se 5.389288 11.331057 7.702080 9.724556 8.812958 26 H 3.702004 2.769559 8.509219 4.037513 6.608612 27 Se 6.715535 12.300501 4.584389 11.941450 7.719081 28 Se 4.162816 7.396118 7.964880 6.662944 4.680453 29 H 5.600213 3.242307 9.980555 4.803178 8.818743 30 Se 4.309357 9.388995 9.122183 7.158713 7.827455 31 Cd 5.867136 10.609438 4.925470 10.604541 7.709900 32 Cd 4.187194 9.380751 7.816466 7.969628 8.678510 33 Cd 2.771911 7.586535 8.848312 5.394375 7.859316 34 Cd 2.842625 4.835893 7.866955 4.676787 4.896664 35 Cd 7.846572 12.867021 2.753958 13.170843 6.866211 36 Cd 5.601785 8.102746 6.912023 8.508434 2.767873 37 Se 7.329700 10.803218 4.737412 11.674078 7.893192 38 Se 4.686351 3.984671 7.789819 5.843568 4.641759 39 Cd 9.130282 13.143028 4.541680 13.939053 8.663249 40 Se 10.267882 14.862134 4.676383 15.447725 9.046699 41 Cd 6.432752 5.971081 8.482817 7.554912 4.372670 42 Se 7.739974 8.334463 8.959658 9.330905 4.593024 43 Cd 5.674612 11.278561 9.440198 9.003980 9.388643 44 Se 4.590599 8.495674 10.093543 6.214210 9.954812 45 Se 7.741422 12.679257 11.980357 9.885827 11.982979 46 Cd 6.381521 10.797652 11.356268 8.082453 11.345010 21 22 23 24 25 21 H 0.000000 22 Cd 6.716669 0.000000 23 S 5.608324 5.598318 0.000000 24 Cd 9.997376 4.289795 6.878804 0.000000 25 Se 12.248200 8.590424 7.155664 7.622388 0.000000 26 H 3.615627 4.220695 2.501968 6.853166 8.824079 27 Se 13.115191 7.768832 8.437846 4.907304 4.352674 28 Se 7.877395 5.081602 6.744023 8.246470 7.821077 29 H 4.007578 6.223361 2.918323 7.813482 9.961082 30 Se 10.174770 7.827705 6.677386 9.225263 4.637428 31 Cd 11.437177 6.842902 6.656993 3.693090 5.080974 32 Cd 10.339948 7.639042 4.874457 6.815380 2.694813 33 Cd 8.485751 6.959465 4.213013 8.169244 4.469212 34 Cd 5.425721 3.774004 4.456205 7.255849 7.961686 35 Cd 13.550749 7.375652 9.693343 4.077753 6.854178 36 Cd 8.386892 4.167545 8.062281 7.591032 9.334505 37 Se 11.495318 6.784108 7.616923 2.768699 7.813175 38 Se 4.251146 2.767809 5.238271 6.831376 9.945255 39 Cd 13.804726 8.310392 9.986352 4.044311 8.622508 40 Se 15.513697 9.427965 11.716691 5.552420 9.030880 41 Cd 5.934160 4.036607 7.689762 8.281821 11.334954 42 Se 8.303835 5.610251 9.648439 9.489926 11.953809 43 Cd 12.157722 9.357883 7.660165 9.547463 2.766112 44 Se 9.466871 8.648337 4.371960 8.934720 4.615450 45 Se 13.580755 11.731470 9.024816 11.863069 4.601933 46 Cd 11.739225 10.545354 6.928427 10.690729 4.337080 26 27 28 29 30 26 H 0.000000 27 Se 9.532853 0.000000 28 Se 5.982820 9.150572 0.000000 29 H 2.556507 10.573015 8.486232 0.000000 30 Se 7.549578 7.896998 4.495823 9.393488 0.000000 31 Cd 7.883415 2.690307 9.206855 8.433538 8.289812 32 Cd 6.916163 5.105353 7.778314 7.589063 5.241590 33 Cd 5.621140 7.533096 5.175001 7.042051 2.671804 34 Cd 3.295719 9.090025 2.708772 5.815142 5.413020 35 Cd 10.173965 2.753641 9.626188 11.362029 9.556350 36 Cd 6.731592 9.432198 2.741043 9.246543 6.906739 37 Se 8.270475 4.740705 10.476140 8.499207 10.525877 38 Se 2.987125 10.068612 4.852414 5.215995 8.099127 39 Cd 10.556676 4.556197 11.732749 11.049901 11.728170 40 Se 12.216743 4.681284 12.226666 13.073324 12.161819 41 Cd 5.548182 11.359655 4.661881 7.802877 8.889452 42 Se 7.784735 11.978944 4.692890 10.183647 9.172199 43 Cd 9.149552 6.861326 6.993101 10.570049 2.750498 44 Se 6.617908 7.864515 7.840072 7.082245 4.950927 45 Se 10.825233 8.927523 9.183294 11.883071 4.696940 46 Cd 8.991092 8.484002 8.753647 9.690997 4.717270 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.296268 0.000000 33 Cd 7.053074 3.571391 0.000000 34 Cd 8.350277 6.994377 4.630528 0.000000 35 Cd 4.081760 7.434813 9.348769 9.655955 0.000000 36 Cd 9.547984 9.326290 7.430021 3.971338 9.100623 37 Se 2.772695 6.760478 9.137025 9.288229 4.510285 38 Se 8.931405 8.671526 7.043875 2.772619 10.039448 39 Cd 4.049207 8.330292 10.823578 11.045114 3.316328 40 Se 5.548810 9.473283 11.798101 12.088181 2.676954 41 Cd 10.720968 10.565651 8.575986 3.992039 10.968270 42 Se 11.890753 11.735023 9.583169 5.427188 11.400970 43 Cd 7.592355 4.305556 3.739007 7.640289 9.065397 44 Se 6.921512 2.800226 2.719860 6.828162 10.096740 45 Se 9.471799 5.674154 5.252098 9.646225 11.379149 46 Cd 8.291661 4.062017 3.866251 8.490568 10.967516 36 37 38 39 40 36 Cd 0.000000 37 Se 10.205410 0.000000 38 Se 4.513939 9.022628 0.000000 39 Cd 11.168372 2.639682 10.867166 0.000000 40 Se 11.496169 5.012406 12.142562 2.547708 0.000000 41 Cd 3.317692 10.814823 2.641467 12.255196 13.117051 42 Se 2.688517 12.182778 5.011985 13.212741 13.613542 43 Cd 9.078372 10.212064 10.124876 11.154204 11.452052 44 Se 9.937952 9.094159 8.805101 10.954839 12.219746 45 Se 11.509608 12.167283 12.201603 13.198328 13.585313 46 Cd 11.073813 10.821414 10.831806 12.272485 13.123383 41 42 43 44 45 41 Cd 0.000000 42 Se 2.543714 0.000000 43 Cd 11.201055 11.555839 0.000000 44 Se 10.759329 12.064187 4.591188 0.000000 45 Se 13.411845 13.856802 2.682926 5.032607 0.000000 46 Cd 12.441153 13.336396 3.349134 2.653356 2.546453 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.163956 -0.195370 2.794965 2 6 0 4.695222 0.737882 3.431398 3 34 0 -0.491060 0.109859 -3.327743 4 6 0 3.566550 0.034786 4.148406 5 48 0 -0.702336 -2.370450 -2.288393 6 6 0 3.808538 -0.177807 5.655171 7 48 0 -2.367120 1.487066 -1.960545 8 6 0 4.923952 -1.159059 5.978497 9 48 0 1.917682 1.060045 -2.438726 10 8 0 5.063361 -1.761082 7.048288 11 1 0 4.044788 0.778169 6.137715 12 34 0 -0.290303 -2.902536 2.593104 13 8 0 4.997982 0.581962 2.220590 14 34 0 -2.278267 1.525777 2.983156 15 8 0 5.366689 1.637982 4.197348 16 34 0 1.679061 0.772260 0.824122 17 8 0 5.812919 -1.307737 4.920220 18 34 0 -2.930609 -3.608627 -1.381181 19 1 0 6.082712 2.091006 3.696804 20 34 0 1.403883 -3.997030 -1.857278 21 1 0 6.512635 -1.969257 5.123626 22 48 0 1.623981 -3.445267 0.760587 23 16 0 2.006095 1.150255 3.934911 24 48 0 -2.628134 -3.170739 1.257062 25 34 0 -2.123618 4.047267 -1.140157 26 1 0 3.387735 -0.914917 3.641692 27 34 0 -4.759459 0.584041 -1.075472 28 34 0 4.271078 -0.318006 -2.245373 29 1 0 2.897390 -0.559636 6.125453 30 34 0 2.382213 3.761514 -2.199202 31 48 0 -4.119632 0.198365 1.509026 32 48 0 -1.413667 3.533858 1.408253 33 48 0 2.022283 3.495150 0.434813 34 48 0 4.120216 -0.632856 0.440806 35 48 0 -5.181809 -2.059234 -1.721423 36 48 0 3.813861 -2.972437 -2.753569 37 34 0 -4.735761 -2.195703 2.764677 38 34 0 4.185268 -3.079365 1.743794 39 48 0 -6.662686 -2.928036 1.115868 40 34 0 -7.582239 -3.146354 -1.250051 41 48 0 5.438229 -4.344931 -0.207048 42 34 0 5.864549 -4.709823 -2.688093 43 48 0 0.097801 5.293280 -2.219103 44 34 0 0.780027 5.020648 2.312922 45 34 0 0.265376 7.931346 -1.760174 46 48 0 0.482774 7.037132 0.614177 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0099197 0.0094417 0.0066896 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5419.9350781369 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20373 LenP2D= 51222. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7543 S= 0.5022 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) = -1384.41511532 A.U. after 12 cycles Convg = 0.5245D-08 -V/T = 2.1930 = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7543, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20373 LenP2D= 51222. 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 -0.000111704 0.000267699 -0.000070768 2 6 0.000063530 0.000830112 -0.000560604 3 34 -0.000092881 -0.000150034 -0.000045991 4 6 0.000409203 0.000473013 -0.000422561 5 48 0.000168184 -0.000007390 -0.000125335 6 6 -0.000029470 0.000026657 0.000711512 7 48 -0.000047788 0.000145289 -0.000100881 8 6 -0.000232223 0.000000188 -0.000366197 9 48 0.000193309 0.000224072 0.000294963 10 8 -0.000148388 -0.000106436 0.000279296 11 1 0.000341467 0.000030025 -0.000146164 12 34 -0.000049413 0.000152750 -0.000138342 13 8 0.000040555 -0.000894918 0.000654827 14 34 -0.000003354 -0.000250065 0.000040276 15 8 0.000027079 -0.000172483 0.000165819 16 34 -0.000124702 0.000283990 -0.000021196 17 8 0.000093111 -0.000159924 -0.000209368 18 34 0.000000309 0.000085480 0.000104731 19 1 -0.000418633 -0.000272614 -0.000192719 20 34 -0.000106946 -0.000251454 -0.000095632 21 1 -0.000033665 0.000043665 0.000042047 22 48 -0.000028346 -0.000008527 -0.000173626 23 16 0.000079526 0.000045033 -0.000130930 24 48 0.000088033 -0.000013468 0.000235239 25 34 -0.000174212 -0.000170668 -0.000231205 26 1 -0.000202055 0.000170221 -0.000049786 27 34 0.000123113 0.000057257 -0.000003548 28 34 -0.000120224 0.000005880 -0.000159846 29 1 0.000004963 0.000140576 -0.000106205 30 34 -0.000146000 -0.000207241 -0.000048532 31 48 -0.000132072 -0.000105600 -0.000036373 32 48 0.000268695 0.000307015 0.000016947 33 48 0.000472012 -0.000359092 0.000026612 34 48 -0.000639374 -0.000298970 0.000462585 35 48 -0.000060110 -0.000188362 0.000006023 36 48 -0.000057216 0.000039760 0.000054553 37 34 -0.000067726 -0.000068023 -0.000115935 38 34 0.000529652 0.000199370 0.000229213 39 48 0.000020894 0.000100008 -0.000049670 40 34 -0.000010505 -0.000018176 -0.000006658 41 48 0.000202758 -0.000066329 -0.000078451 42 34 -0.000082100 0.000097802 0.000035040 43 48 -0.000061262 -0.000212790 0.000193095 44 34 -0.000067731 0.000108692 0.000161002 45 34 0.000031217 0.000103097 0.000027935 46 48 0.000090491 0.000044913 -0.000055194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894918 RMS 0.000229465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001262834 RMS 0.000154921 Search for a local minimum. Step number 40 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 DE= -8.85D-05 DEPred=-8.30D-05 R= 1.07D+00 SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.8413D+00 3.9999D-01 Trust test= 1.07D+00 RLast= 1.33D-01 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 0 1 1 0 -1 1 1 1 1 -1 ITU= 1 0 -1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00139 0.00455 0.00513 0.00687 0.00760 Eigenvalues --- 0.00788 0.00987 0.01063 0.01102 0.01126 Eigenvalues --- 0.01266 0.01336 0.01429 0.01472 0.01518 Eigenvalues --- 0.01588 0.01751 0.01915 0.02145 0.02251 Eigenvalues --- 0.02608 0.02983 0.03194 0.03601 0.04063 Eigenvalues --- 0.04207 0.04388 0.04465 0.04592 0.04771 Eigenvalues --- 0.04919 0.05010 0.05177 0.05287 0.05352 Eigenvalues --- 0.05427 0.05623 0.05877 0.06127 0.06418 Eigenvalues --- 0.06625 0.07006 0.07207 0.07421 0.07447 Eigenvalues --- 0.07559 0.07680 0.08026 0.08046 0.08138 Eigenvalues --- 0.08235 0.08303 0.08401 0.08526 0.08644 Eigenvalues --- 0.08668 0.08823 0.08896 0.08929 0.08972 Eigenvalues --- 0.09035 0.09066 0.09105 0.09222 0.09326 Eigenvalues --- 0.09361 0.09409 0.09440 0.09552 0.09656 Eigenvalues --- 0.09717 0.09757 0.09809 0.09864 0.10041 Eigenvalues --- 0.10093 0.10179 0.10202 0.10326 0.10350 Eigenvalues --- 0.10606 0.10827 0.11051 0.11160 0.11638 Eigenvalues --- 0.11749 0.11829 0.11968 0.12047 0.12369 Eigenvalues --- 0.12448 0.12689 0.12948 0.13141 0.13488 Eigenvalues --- 0.13782 0.14038 0.14274 0.14462 0.14857 Eigenvalues --- 0.15021 0.15265 0.16010 0.16052 0.16198 Eigenvalues --- 0.16438 0.16932 0.17518 0.17743 0.18028 Eigenvalues --- 0.20803 0.21503 0.23082 0.24942 0.25230 Eigenvalues --- 0.26819 0.27058 0.28557 0.29154 0.29602 Eigenvalues --- 0.34511 0.37065 0.37288 0.37420 0.39664 Eigenvalues --- 0.41803 0.42429 0.55296 0.55985 0.71020 Eigenvalues --- 0.71745 1.88361 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.74631143D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05115 0.20858 -0.30957 -0.00919 0.05904 Iteration 1 RMS(Cart)= 0.01094331 RMS(Int)= 0.00004517 Iteration 2 RMS(Cart)= 0.00006773 RMS(Int)= 0.00002670 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002670 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.13556 0.00000 -0.00178 -0.00062 -0.00238 5.13318 R2 5.16420 -0.00027 0.00145 -0.00130 0.00014 5.16434 R3 5.41704 0.00014 -0.00279 0.00196 -0.00086 5.41618 R4 5.28425 0.00019 0.00031 -0.00031 0.00000 5.28424 R5 2.85489 0.00059 -0.00083 0.00018 -0.00065 2.85424 R6 2.37687 0.00109 -0.00026 0.00042 0.00016 2.37703 R7 2.56873 0.00031 0.00044 -0.00106 -0.00061 2.56811 R8 5.09764 0.00009 -0.00048 0.00044 -0.00004 5.09760 R9 5.10070 0.00006 0.00068 -0.00007 0.00061 5.10130 R10 5.17359 -0.00029 0.00061 -0.00148 -0.00085 5.17273 R11 2.91171 -0.00020 0.00027 -0.00024 0.00003 2.91174 R12 3.64716 -0.00001 0.00171 -0.00015 0.00156 3.64872 R13 2.06203 -0.00022 0.00014 -0.00033 -0.00019 2.06184 R14 5.11321 0.00000 0.00049 0.00019 0.00069 5.11390 R15 5.09448 -0.00003 -0.00030 -0.00099 -0.00131 5.09317 R16 2.87310 0.00008 0.00015 0.00014 0.00030 2.87339 R17 2.07229 -0.00021 -0.00012 -0.00009 -0.00021 2.07208 R18 2.06763 0.00012 -0.00003 0.00000 -0.00004 2.06759 R19 5.10119 0.00003 -0.00053 -0.00107 -0.00161 5.09958 R20 5.11348 -0.00002 0.00019 -0.00029 -0.00010 5.11338 R21 2.33465 -0.00033 0.00003 0.00008 0.00010 2.33475 R22 2.62687 0.00006 -0.00010 0.00037 0.00027 2.62714 R23 5.16655 -0.00006 0.00072 -0.00040 0.00033 5.16688 R24 5.19970 0.00000 -0.00262 -0.00143 -0.00404 5.19566 R25 5.11176 0.00023 -0.00185 0.00061 -0.00122 5.11054 R26 5.11358 0.00010 -0.00111 0.00090 -0.00021 5.11338 R27 5.11474 -0.00015 0.00131 -0.00109 0.00021 5.11496 R28 5.09183 -0.00015 0.00026 -0.00194 -0.00167 5.09016 R29 1.85969 0.00044 -0.00010 0.00040 0.00030 1.85999 R30 5.23815 -0.00023 -0.00008 0.00029 0.00022 5.23838 R31 5.37178 0.00002 -0.00183 0.00302 0.00117 5.37295 R32 1.85981 -0.00007 0.00002 -0.00006 -0.00004 1.85977 R33 5.08598 -0.00006 0.00036 -0.00013 0.00023 5.08622 R34 5.20423 -0.00008 -0.00025 -0.00072 -0.00097 5.20326 R35 5.07282 0.00017 0.00016 0.00037 0.00055 5.07336 R36 5.23052 -0.00008 0.00026 -0.00054 -0.00028 5.23024 R37 5.23040 -0.00023 -0.00233 -0.00255 -0.00488 5.22552 R38 5.23208 0.00001 -0.00061 -0.00053 -0.00114 5.23095 R39 5.09246 0.00003 0.00064 -0.00026 0.00039 5.09284 R40 5.22719 0.00001 0.00017 0.00096 0.00111 5.22831 R41 5.08394 -0.00007 0.00039 -0.00103 -0.00065 5.08329 R42 5.20363 -0.00005 0.00002 -0.00053 -0.00051 5.20311 R43 5.11884 -0.00012 -0.00179 -0.00270 -0.00450 5.11434 R44 5.17982 -0.00001 0.00113 -0.00003 0.00111 5.18093 R45 5.04898 0.00010 -0.00154 0.00066 -0.00085 5.04813 R46 5.19769 0.00001 0.00052 0.00005 0.00058 5.19827 R47 5.23963 0.00001 0.00012 0.00024 0.00035 5.23998 R48 5.29166 -0.00005 -0.00175 -0.00052 -0.00228 5.28938 R49 5.13979 0.00020 0.00081 0.00104 0.00188 5.14167 R50 5.23949 0.00055 0.00487 0.00621 0.01108 5.25057 R51 6.26695 0.00009 0.00110 0.00033 0.00143 6.26838 R52 5.05871 -0.00002 0.00016 -0.00034 -0.00018 5.05853 R53 6.26953 0.00008 0.00101 0.00089 0.00190 6.27143 R54 5.08056 -0.00010 0.00032 -0.00088 -0.00056 5.08000 R55 4.98828 0.00002 -0.00012 -0.00024 -0.00036 4.98792 R56 4.99165 0.00001 -0.00048 -0.00007 -0.00058 4.99107 R57 4.81447 0.00002 0.00004 0.00028 0.00032 4.81479 R58 4.80692 -0.00005 0.00022 0.00021 0.00042 4.80734 R59 5.07000 -0.00003 -0.00044 -0.00101 -0.00145 5.06855 R60 6.32895 -0.00002 0.00038 -0.00056 -0.00020 6.32875 R61 5.01412 -0.00006 0.00023 -0.00077 -0.00056 5.01356 R62 4.81210 0.00002 0.00033 0.00039 0.00072 4.81281 A1 2.20998 0.00005 0.00002 0.00119 0.00121 2.21118 A2 1.89134 -0.00012 -0.00087 -0.00231 -0.00321 1.88813 A3 2.14805 0.00024 0.00030 0.00438 0.00464 2.15269 A4 1.90941 -0.00009 -0.00142 -0.00147 -0.00293 1.90648 A5 1.84342 -0.00033 0.00103 -0.00400 -0.00300 1.84042 A6 1.17981 0.00040 0.00015 0.00113 0.00128 1.18108 A7 2.18832 -0.00003 -0.00001 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D131 2.89534 -0.00004 0.00068 -0.00406 -0.00337 2.89198 D132 1.29049 -0.00001 -0.00091 -0.00246 -0.00337 1.28712 D133 -0.35977 -0.00003 -0.00060 -0.00196 -0.00256 -0.36233 D134 1.55526 0.00004 0.00040 -0.00030 0.00010 1.55536 D135 -3.04979 0.00004 0.00027 0.00017 0.00044 -3.04934 D136 -1.30888 0.00004 -0.00034 0.00009 -0.00025 -1.30914 D137 0.36926 0.00003 -0.00047 0.00056 0.00008 0.36934 D138 -0.62338 0.00008 0.00139 0.00005 0.00144 -0.62194 D139 2.32482 0.00003 -0.00099 -0.00112 -0.00211 2.32271 D140 -2.63788 0.00001 0.00125 -0.00165 -0.00038 -2.63826 D141 0.31033 -0.00003 -0.00112 -0.00282 -0.00393 0.30640 D142 -0.76280 -0.00006 -0.00055 -0.00204 -0.00260 -0.76541 D143 2.99810 0.00001 -0.00023 -0.00122 -0.00148 2.99662 D144 -2.54054 -0.00001 0.00016 -0.00193 -0.00178 -2.54231 D145 1.05945 -0.00007 -0.00002 0.00111 0.00106 1.06051 D146 -1.46284 0.00000 0.00029 0.00192 0.00219 -1.46065 D147 -0.71829 -0.00001 0.00069 0.00122 0.00189 -0.71640 D148 0.51023 -0.00002 0.00053 0.00154 0.00210 0.51233 D149 -2.28112 -0.00002 -0.00024 0.00000 -0.00022 -2.28134 D150 2.49897 -0.00002 0.00035 0.00160 0.00195 2.50093 D151 -0.29237 -0.00002 -0.00043 0.00006 -0.00037 -0.29274 D152 0.72181 0.00004 -0.00009 0.00081 0.00071 0.72252 D153 2.46588 0.00002 -0.00013 0.00122 0.00109 2.46697 D154 -3.00924 -0.00001 -0.00054 0.00083 0.00028 -3.00895 D155 -1.06736 0.00004 0.00035 -0.00013 0.00022 -1.06714 D156 0.67671 0.00002 0.00031 0.00028 0.00060 0.67731 D157 1.48478 0.00000 -0.00010 -0.00011 -0.00020 1.48458 D158 -0.01919 0.00002 0.00044 0.00316 0.00359 -0.01560 D159 2.15448 -0.00013 0.00083 -0.00037 0.00044 2.15492 D160 -1.93497 0.00010 0.00102 0.00437 0.00538 -1.92959 D161 0.23870 -0.00005 0.00141 0.00084 0.00224 0.24094 D162 -0.62229 -0.00003 -0.00123 0.00029 -0.00094 -0.62323 D163 -2.31010 0.00002 -0.00079 0.00165 0.00085 -2.30926 D164 3.13469 -0.00002 -0.00113 0.00051 -0.00063 3.13406 D165 1.05632 -0.00005 -0.00118 -0.00119 -0.00235 1.05397 D166 -0.63150 -0.00001 -0.00073 0.00017 -0.00056 -0.63206 D167 -1.46989 -0.00005 -0.00108 -0.00097 -0.00204 -1.47193 D168 0.07278 0.00001 0.00104 -0.00055 0.00056 0.07334 D169 -2.44513 0.00009 -0.00518 -0.00474 -0.00993 -2.45506 D170 2.06425 -0.00008 0.00086 -0.00109 -0.00012 2.06412 D171 -0.45366 0.00000 -0.00536 -0.00528 -0.01062 -0.46428 D172 0.54495 0.00006 0.00115 0.00204 0.00320 0.54816 D173 3.03792 -0.00013 -0.00004 -0.00073 -0.00077 3.03715 D174 2.19942 -0.00012 0.00038 -0.00104 -0.00064 2.19878 D175 -0.96579 0.00017 0.00309 0.00391 0.00697 -0.95881 D176 1.52718 -0.00002 0.00190 0.00113 0.00300 1.53018 D177 0.68868 -0.00001 0.00231 0.00083 0.00313 0.69181 D178 -1.55804 -0.00010 -0.00069 -0.00226 -0.00294 -1.56098 D179 3.04815 -0.00004 -0.00073 -0.00233 -0.00304 3.04511 D180 1.29299 -0.00007 0.00009 -0.00047 -0.00039 1.29260 D181 -0.38401 -0.00001 0.00005 -0.00054 -0.00049 -0.38450 D182 1.80897 0.00001 -0.00066 0.00253 0.00189 1.81086 D183 -2.88550 0.00007 -0.00095 0.00248 0.00154 -2.88397 D184 -1.16047 0.00003 0.00134 0.00337 0.00472 -1.15575 D185 0.42824 0.00009 0.00105 0.00332 0.00437 0.43261 D186 -0.97456 0.00003 -0.00188 0.00171 -0.00017 -0.97474 D187 -2.65017 -0.00001 -0.00229 0.00152 -0.00078 -2.65095 D188 1.50371 0.00009 0.00554 0.00731 0.01286 1.51657 D189 -0.17190 0.00005 0.00513 0.00713 0.01225 -0.15964 D190 0.77827 -0.00007 -0.00037 -0.00177 -0.00212 0.77615 D191 2.45696 0.00010 0.00003 -0.00155 -0.00149 2.45547 D192 -1.26853 -0.00011 -0.00186 -0.00222 -0.00409 -1.27262 D193 0.41017 0.00006 -0.00145 -0.00201 -0.00346 0.40671 D194 0.99872 0.00003 -0.00019 -0.00033 -0.00052 0.99820 D195 -0.98846 -0.00002 -0.00041 -0.00013 -0.00054 -0.98900 D196 -1.06692 0.00001 0.00023 -0.00060 -0.00037 -1.06729 D197 0.97661 0.00002 0.00034 -0.00087 -0.00053 0.97608 D198 -0.73547 -0.00001 0.00047 0.00020 0.00067 -0.73480 D199 -0.74513 -0.00001 0.00176 0.00155 0.00331 -0.74182 D200 0.73611 0.00002 0.00022 0.00064 0.00087 0.73698 D201 0.72645 0.00003 0.00152 0.00199 0.00351 0.72996 D202 0.79894 0.00009 0.00060 0.00237 0.00297 0.80191 D203 0.89308 0.00008 0.00134 0.00551 0.00684 0.89992 D204 -0.70900 0.00002 0.00103 0.00263 0.00366 -0.70534 D205 -0.61487 0.00000 0.00177 0.00577 0.00754 -0.60733 D206 1.03788 -0.00001 -0.00059 -0.00039 -0.00097 1.03691 D207 -0.96664 0.00006 -0.00056 0.00184 0.00128 -0.96535 D208 -0.83721 -0.00015 -0.00074 -0.00348 -0.00423 -0.84144 D209 -0.96218 0.00000 0.00266 -0.00279 -0.00014 -0.96232 D210 0.57261 -0.00004 -0.00181 -0.00417 -0.00597 0.56664 D211 0.44764 0.00011 0.00159 -0.00348 -0.00188 0.44577 Item Value Threshold Converged? Maximum Force 0.001263 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.082437 0.001800 NO RMS Displacement 0.010959 0.001200 NO Predicted change in Energy=-3.180076D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.069890 1.887245 -4.039561 2 6 0 -5.287300 -1.908944 -7.039612 3 34 0 -4.785642 -0.866094 1.415112 4 6 0 -4.457774 -0.647360 -7.079610 5 48 0 -2.232689 -0.387101 0.687313 6 6 0 -4.156074 -0.128368 -8.498683 7 48 0 -5.944004 1.555542 1.130257 8 6 0 -3.241085 -1.029018 -9.313329 9 48 0 -5.824027 -2.416807 -0.587341 10 8 0 -2.565559 -0.676488 -10.285871 11 1 0 -5.089452 0.005088 -9.058417 12 34 0 -1.382787 1.651661 -3.719244 13 8 0 -5.231924 -2.788010 -6.141606 14 34 0 -5.640547 3.955780 -3.189463 15 8 0 -6.183415 -2.020515 -8.055179 16 34 0 -5.282605 -0.594817 -3.275805 17 8 0 -3.249033 -2.339511 -8.849361 18 34 0 -0.795584 1.874596 1.065139 19 1 0 -6.719934 -2.843042 -7.989050 20 34 0 -0.718828 -2.132990 -0.699821 21 1 0 -2.629174 -2.909208 -9.359031 22 48 0 -1.097019 -0.961928 -3.085872 23 16 0 -5.476649 0.700089 -6.144552 24 48 0 -1.064187 2.970837 -1.378287 25 34 0 -8.448675 1.982433 0.221007 26 1 0 -3.536765 -0.833871 -6.525166 27 34 0 -4.833291 3.978811 1.594906 28 34 0 -4.590981 -4.470830 -1.905075 29 1 0 -3.673618 0.851790 -8.438408 30 34 0 -8.522656 -2.457049 -1.111870 31 48 0 -4.308512 4.682056 -0.947917 32 48 0 -7.801561 2.602831 -2.320541 33 48 0 -8.041633 -0.848863 -3.189966 34 48 0 -4.080056 -3.023946 -4.134433 35 48 0 -2.221661 3.783602 2.444802 36 48 0 -1.952824 -4.566311 -1.165107 37 34 0 -1.797604 5.626144 -1.649975 38 34 0 -1.555332 -2.645574 -5.231045 39 48 0 -1.065817 6.400017 0.765087 40 34 0 -0.955738 5.990361 3.277407 41 48 0 -0.507515 -4.811852 -4.142443 42 34 0 -0.347687 -6.454543 -2.206565 43 48 0 -9.906391 -0.359337 0.006977 44 34 0 -9.353790 1.289047 -4.243835 45 34 0 -12.509099 -0.029105 -0.550550 46 48 0 -11.462612 0.881548 -2.686417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.989333 0.000000 3 Se 6.151962 8.533555 0.000000 4 C 3.977006 1.510399 8.503860 0.000000 5 Cd 5.557994 8.447013 2.697535 8.083553 0.000000 6 C 4.894271 2.564958 9.961121 1.540826 9.388763 7 Cd 5.509025 8.898353 2.699494 8.629228 4.212353 8 C 6.083102 3.182932 10.840279 2.572061 10.071830 9 Cd 5.789619 6.494444 2.737293 6.866378 4.317657 10 O 6.917523 4.411918 11.911244 3.723095 10.982045 11 H 5.456275 2.788949 10.514090 2.177243 10.163374 12 Se 2.716362 6.240831 6.654331 5.102265 4.929161 13 O 5.256132 1.257871 7.810052 2.462020 7.835427 14 Se 2.732850 7.024487 6.721863 6.141751 6.745629 15 O 5.988553 1.358987 9.642244 2.411457 9.731775 16 Se 2.866118 3.986627 4.724963 3.892561 5.005142 17 O 6.455497 2.759549 10.482916 2.730649 9.787390 18 Se 6.064586 10.008880 4.853291 9.279485 2.706159 19 H 6.707966 1.956122 9.802452 3.281077 10.072055 20 Se 6.208524 7.817550 4.755727 7.542448 2.695189 21 H 7.306051 3.666861 11.176173 3.695334 10.365677 22 Cd 4.226733 5.838438 5.820136 5.229108 3.982097 23 S 2.796300 2.764785 7.751060 1.930818 7.640657 24 Cd 4.158221 8.584727 6.031115 7.557305 4.111916 25 Se 6.110259 8.823474 4.791430 8.725945 6.668629 26 H 3.723832 2.117737 8.037957 1.091079 7.343029 27 Se 6.058436 10.460721 4.848474 9.838175 5.162174 28 Se 6.727011 5.780276 4.904657 6.435252 5.381344 29 H 4.536414 3.490308 10.063776 2.169950 9.321476 30 Se 6.875419 6.775402 4.783518 7.443934 6.861882 31 Cd 4.174467 9.028181 6.049258 8.125430 5.716587 32 Cd 4.170427 6.996231 5.923201 6.662836 6.999944 33 Cd 4.897228 4.850762 5.639904 5.292823 6.999311 34 Cd 4.912118 3.337774 5.995968 3.803274 5.797840 35 Cd 7.004219 11.478559 5.408690 10.740020 4.525886 36 Cd 7.375151 7.258798 5.326725 7.524247 4.579911 37 Se 4.985255 9.899682 7.776393 8.712881 6.466168 38 Se 5.318748 4.212022 7.600846 3.979224 6.370752 39 Cd 7.243909 12.156195 8.188773 11.077462 6.887134 40 Se 8.948270 13.696800 8.071387 12.790285 7.000801 41 Cd 7.588083 6.298160 8.047223 6.447828 6.773566 42 Se 9.316657 8.271674 8.002672 8.623384 6.981520 43 Cd 7.448915 8.566895 5.334952 8.943718 7.703852 44 Se 5.321576 5.880464 7.585269 5.980156 8.822459 45 Se 9.330909 9.889191 8.013499 10.384349 10.356885 46 Cd 7.582530 8.054292 8.028619 8.408654 9.908733 6 7 8 9 10 6 C 0.000000 7 Cd 9.937240 0.000000 8 C 1.520534 11.092981 0.000000 9 Cd 8.402878 4.329445 9.205456 0.000000 10 O 2.454428 12.112962 1.235496 10.378238 0.000000 11 H 1.096498 10.341337 2.133264 8.841058 2.888118 12 Se 5.805399 6.658198 6.475577 6.788657 7.066811 13 O 3.713080 8.500206 4.137309 5.598057 5.361246 14 Se 6.860885 4.951082 8.252719 6.885824 9.015125 15 O 2.808386 9.859906 3.350122 7.486976 4.457721 16 Se 5.363310 4.947210 6.388116 3.292511 7.518645 17 O 2.415544 11.046587 1.390224 8.654336 2.301379 18 Se 10.333027 5.158708 11.050975 6.814109 11.768019 19 H 3.768629 10.154377 4.140869 7.467906 5.218063 20 Se 8.755308 6.652588 9.042846 5.114319 9.870368 21 H 3.287049 11.872121 1.977786 9.348374 2.418288 22 Cd 6.273051 6.899759 6.586558 5.541113 7.353780 23 S 2.823507 7.339827 4.246023 6.381090 5.245945 24 Cd 8.358521 5.666434 9.148913 7.232453 9.741773 25 Se 9.945597 2.698582 11.273482 5.186089 12.331886 26 H 2.185417 8.373148 2.810581 6.557059 3.887276 27 Se 10.918245 2.705885 12.107975 6.829911 12.960219 28 Se 7.907072 6.881938 8.279524 2.734197 9.420038 29 H 1.094123 9.859476 2.118964 8.771958 2.641316 30 Se 8.891277 5.270433 9.858915 2.749427 11.082405 31 Cd 8.954188 4.094964 10.185082 7.267782 10.906387 32 Cd 7.675836 4.056518 9.104249 5.666691 10.080482 33 Cd 6.618093 5.370805 7.782885 3.761633 8.964874 34 Cd 5.238018 7.222394 5.612894 3.998989 6.756068 35 Cd 11.781567 4.533003 12.745751 7.785628 13.493728 36 Cd 8.850480 7.659981 8.975834 4.465467 9.934511 37 Se 9.251031 6.441438 10.251917 9.057060 10.718751 38 Se 4.876233 8.796362 4.703197 6.311742 5.518073 39 Cd 11.746784 6.884693 12.708140 10.109699 13.207946 40 Se 13.651274 7.011467 14.595243 10.455477 15.198714 41 Cd 7.363684 9.894468 6.965652 6.829370 7.686253 42 Se 9.701291 10.325436 9.397562 6.993961 10.177429 43 Cd 10.269651 4.541919 11.477930 4.609999 12.646387 44 Se 6.865060 6.370128 8.272748 6.289876 9.297828 45 Se 11.530642 6.959647 12.793835 7.098780 13.930886 46 Cd 9.390839 6.743612 10.731250 6.861407 11.804098 11 12 13 14 15 11 H 0.000000 12 Se 6.705024 0.000000 13 O 4.040976 6.355657 0.000000 14 Se 7.096217 4.870128 7.372980 0.000000 15 O 2.511237 7.438497 2.270715 7.725672 0.000000 16 Se 5.816854 4.522375 3.609083 4.565470 5.068184 17 O 2.987974 6.762428 3.385992 8.796844 3.056645 18 Se 11.154316 4.825435 9.662204 6.775444 11.286311 19 H 3.451646 8.180388 2.372816 8.391966 0.984264 20 Se 9.671601 4.886854 7.100007 8.215519 9.163823 21 H 3.825762 7.359498 4.140147 9.708759 3.888757 22 Cd 7.248858 2.704380 5.456146 6.696136 7.189301 23 S 3.020523 4.852557 3.496675 4.399879 3.398779 24 Cd 9.164214 2.705884 8.557076 5.019317 9.782688 25 Se 10.064889 8.097021 8.578313 4.838490 9.468382 26 H 3.087402 4.323273 2.615214 6.204319 3.279302 27 Se 11.373187 6.749947 10.286029 4.852049 11.442853 28 Se 8.452965 7.146231 4.603356 8.588306 6.809087 29 H 1.762357 5.306431 4.577309 6.407417 3.833547 30 Se 8.999812 8.640464 6.019692 7.331256 7.339765 31 Cd 9.394898 5.042163 9.144888 2.706718 9.947507 32 Cd 7.713804 6.637902 7.089763 2.693599 7.541869 33 Cd 6.624449 7.132530 4.512974 5.371202 5.338168 34 Cd 5.868522 5.413773 2.326201 7.214200 4.561057 35 Cd 12.442887 6.576042 11.223821 6.592675 12.634590 36 Cd 9.645749 6.746239 6.219357 9.503861 8.476560 37 Se 9.864966 4.500050 10.137420 4.464118 10.896484 38 Se 5.845066 4.558678 3.790348 8.027137 5.457617 39 Cd 12.392982 6.538851 12.226148 6.522340 13.224684 40 Se 14.320742 8.243774 13.566996 8.240592 14.830046 41 Cd 8.268244 6.536223 5.514765 10.204292 7.437534 42 Se 10.543199 8.310847 7.265245 11.719868 9.376706 43 Cd 10.272150 9.517386 8.096553 6.858198 9.034291 44 Se 6.558455 7.996473 6.100305 4.691624 5.960774 45 Se 11.288762 11.690185 9.582732 8.367806 10.014962 46 Cd 9.054708 10.161824 8.014079 6.603060 8.069417 16 17 18 19 20 16 Se 0.000000 17 O 6.184164 0.000000 18 Se 6.713804 11.048774 0.000000 19 H 5.416189 3.611209 11.803914 0.000000 20 Se 5.461660 8.535783 4.379694 9.468385 0.000000 21 H 7.028708 0.984146 11.615083 4.314574 8.901340 22 Cd 4.205945 6.304499 5.036628 7.693954 2.684707 23 S 3.153433 4.638688 8.675914 4.183504 7.765841 24 Cd 5.840335 9.422860 2.691509 10.463788 5.160295 25 Se 5.375306 11.313136 7.700259 9.678780 8.805405 26 H 3.696410 2.784174 8.512496 4.038848 6.600236 27 Se 6.696550 12.309093 4.583825 11.914248 7.716779 28 Se 4.169019 7.386910 7.968164 6.648074 4.680993 29 H 5.597676 3.245544 9.982315 4.809756 8.804852 30 Se 4.318386 9.364490 9.121961 7.120000 7.821415 31 Cd 5.849214 10.623451 4.926956 10.583932 7.706636 32 Cd 4.181222 9.368977 7.815169 7.934698 8.672937 33 Cd 2.772029 7.564376 8.833368 5.362354 7.840489 34 Cd 2.843244 4.836279 7.862507 4.675442 4.887557 35 Cd 7.827213 12.888216 2.753446 13.153407 6.866820 36 Cd 5.596004 8.104724 6.913645 8.500659 2.767723 37 Se 7.313611 10.834641 4.738143 11.667918 7.891179 38 Se 4.682001 4.006808 7.787881 5.858217 4.636213 39 Cd 9.112509 13.175105 4.543401 13.929756 8.664789 40 Se 10.248460 14.889744 4.675393 15.433341 9.047834 41 Cd 6.429302 5.981928 8.480005 7.567480 4.367219 42 Se 7.735185 8.335348 8.959868 9.331967 4.591715 43 Cd 5.675518 11.255053 9.440179 8.958724 9.383854 44 Se 4.589181 8.464358 10.088160 6.167495 9.941476 45 Se 7.743983 12.647413 11.976685 9.836867 11.977442 46 Cd 6.381185 10.761969 11.351027 8.030160 11.334147 21 22 23 24 25 21 H 0.000000 22 Cd 6.744771 0.000000 23 S 5.609636 5.594549 0.000000 24 Cd 10.035755 4.287606 6.880654 0.000000 25 Se 12.229958 8.582049 7.141266 7.620062 0.000000 26 H 3.627883 4.218709 2.502209 6.861472 8.807342 27 Se 13.125992 7.764039 8.429895 4.905306 4.352485 28 Se 7.864402 5.090623 6.745070 8.251920 7.813235 29 H 4.010425 6.211125 2.921594 7.819514 9.953140 30 Se 10.146588 7.827653 6.676343 9.228309 4.635843 31 Cd 11.454008 6.836600 6.650235 3.693120 5.078907 32 Cd 10.328431 7.631783 4.862992 6.812890 2.695017 33 Cd 8.461506 6.946314 4.208084 8.158250 4.451591 34 Cd 5.423527 3.774905 4.456398 7.254600 7.944717 35 Cd 13.575354 7.373820 9.689169 4.076315 6.853114 36 Cd 8.387124 4.172927 8.058982 7.592347 9.327564 37 Se 11.531404 6.779034 7.615944 2.768098 7.811142 38 Se 4.273513 2.765227 5.234948 6.828546 9.932850 39 Cd 13.842093 8.308375 9.984374 4.043925 8.620769 40 Se 15.546134 9.425795 11.713194 5.550205 9.030458 41 Cd 5.944265 4.035564 7.686496 8.277723 11.325371 42 Se 8.302552 5.612798 9.643793 9.488794 11.945781 43 Cd 12.131852 9.355953 7.654168 9.549533 2.766700 44 Se 9.434566 8.636090 4.357961 8.930695 4.608127 45 Se 13.546116 11.727472 9.015539 11.860473 4.596589 46 Cd 11.701420 10.535819 6.915445 10.686607 4.329998 26 27 28 29 30 26 H 0.000000 27 Se 9.527772 0.000000 28 Se 5.973615 9.149044 0.000000 29 H 2.553562 10.573102 8.476808 0.000000 30 Se 7.536418 7.896730 4.488046 9.388277 0.000000 31 Cd 7.882052 2.689961 9.207131 8.436912 8.291725 32 Cd 6.904945 5.102418 7.779275 7.585140 5.251976 33 Cd 5.605142 7.516309 5.164938 7.036897 2.671353 34 Cd 3.287430 9.079168 2.706392 5.806093 5.403143 35 Cd 10.174029 2.753369 9.626564 11.364328 9.555007 36 Cd 6.720879 9.430476 2.741631 9.231352 6.900327 37 Se 8.277920 4.739024 10.479356 8.508625 10.528717 38 Se 2.980452 10.060869 4.858889 5.196717 8.096095 39 Cd 10.563262 4.554634 11.735922 11.058380 11.729238 40 Se 12.219749 4.681085 12.227413 13.078689 12.160704 41 Cd 5.538777 11.353645 4.668705 7.781797 8.886617 42 Se 7.772547 11.976089 4.693778 10.162686 9.165612 43 Cd 9.135984 6.861296 6.986695 10.565926 2.750806 44 Se 6.599170 7.858794 7.831369 7.074602 4.953103 45 Se 10.809555 8.921009 9.179339 11.876869 4.701247 46 Cd 8.972051 8.477656 8.745156 9.682702 4.718980 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.290532 0.000000 33 Cd 7.039463 3.567594 0.000000 34 Cd 8.341975 6.985730 4.617044 0.000000 35 Cd 4.083223 7.432227 9.331796 9.647936 0.000000 36 Cd 9.546138 9.324128 7.415731 3.964960 9.100811 37 Se 2.772877 6.755559 9.126072 9.284728 4.510209 38 Se 8.922968 8.662111 7.033227 2.778481 10.034785 39 Cd 4.049795 8.325261 10.809751 11.040924 3.317084 40 Se 5.550326 9.469830 11.781842 12.081162 2.676860 41 Cd 10.713863 10.559354 8.565946 3.994962 10.964119 42 Se 11.886807 11.730697 9.570137 5.423675 11.400290 43 Cd 7.593662 4.315332 3.733283 7.628735 9.064326 44 Se 6.915954 2.799018 2.720857 6.813674 10.090983 45 Se 9.465863 5.676344 5.253264 9.636497 11.372786 46 Cd 8.285372 4.062016 3.866650 8.476542 10.961136 36 37 38 39 40 36 Cd 0.000000 37 Se 10.205162 0.000000 38 Se 4.514320 9.016877 0.000000 39 Cd 11.170174 2.639492 10.863514 0.000000 40 Se 11.496671 5.012034 12.138066 2.547879 0.000000 41 Cd 3.318695 10.808722 2.641162 12.251594 13.112700 42 Se 2.688219 12.180109 5.011400 13.213105 13.613204 43 Cd 9.073679 10.213907 10.119483 11.154342 11.451138 44 Se 9.926636 9.090350 8.790437 10.949969 12.214693 45 Se 11.506471 12.162512 12.195818 13.191407 13.578195 46 Cd 11.064792 10.816551 10.819886 12.266202 13.117224 41 42 43 44 45 41 Cd 0.000000 42 Se 2.543934 0.000000 43 Cd 11.197386 11.550763 0.000000 44 Se 10.746527 12.050874 4.592596 0.000000 45 Se 13.409489 13.853830 2.682160 5.033275 0.000000 46 Cd 12.431772 13.326292 3.349028 2.653061 2.546832 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.170256 -0.199492 2.803616 2 6 0 4.693752 0.726100 3.418548 3 34 0 -0.489991 0.111170 -3.332172 4 6 0 3.568955 0.022030 4.139953 5 48 0 -0.714950 -2.365068 -2.286068 6 6 0 3.814089 -0.192546 5.645945 7 48 0 -2.352566 1.502198 -1.959905 8 6 0 4.935816 -1.168265 5.964888 9 48 0 1.925241 1.047483 -2.447444 10 8 0 5.073830 -1.782091 7.028194 11 1 0 4.045591 0.763254 6.130880 12 34 0 -0.315752 -2.904093 2.597242 13 8 0 4.995902 0.564251 2.208280 14 34 0 -2.270363 1.539230 2.990356 15 8 0 5.362927 1.633041 4.177830 16 34 0 1.669055 0.751007 0.821669 17 8 0 5.832309 -1.297217 4.910187 18 34 0 -2.953913 -3.588951 -1.384705 19 1 0 6.075837 2.086767 3.673182 20 34 0 1.381080 -4.002812 -1.851905 21 1 0 6.536152 -1.955432 5.109943 22 48 0 1.597894 -3.453982 0.767146 23 16 0 2.008964 1.140697 3.932415 24 48 0 -2.651433 -3.154852 1.254289 25 34 0 -2.088580 4.058506 -1.136529 26 1 0 3.386689 -0.926388 3.632278 27 34 0 -4.751622 0.616319 -1.075842 28 34 0 4.271476 -0.341988 -2.246473 29 1 0 2.905586 -0.580649 6.116162 30 34 0 2.411861 3.742433 -2.202909 31 48 0 -4.115903 0.225945 1.508604 32 48 0 -1.390651 3.538457 1.414071 33 48 0 2.037280 3.470121 0.427996 34 48 0 4.109832 -0.655597 0.436823 35 48 0 -5.192859 -2.022807 -1.724968 36 48 0 3.797718 -2.995197 -2.749046 37 34 0 -4.751613 -2.164729 2.761361 38 34 0 4.158944 -3.103957 1.749484 39 48 0 -6.683517 -2.880574 1.111442 40 34 0 -7.601160 -3.093163 -1.255924 41 48 0 5.405161 -4.381075 -0.197731 42 34 0 5.836259 -4.746153 -2.678150 43 48 0 0.138475 5.291088 -2.220780 44 34 0 0.816486 5.006696 2.312581 45 34 0 0.315775 7.926777 -1.756359 46 48 0 0.531810 7.026676 0.616297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0099311 0.0094450 0.0066957 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5421.9157068448 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20380 LenP2D= 51247. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7543 S= 0.5022 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) = -1384.41515778 A.U. after 11 cycles Convg = 0.8023D-08 -V/T = 2.1930 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20380 LenP2D= 51247. 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 -0.000188078 0.000282140 -0.000055429 2 6 0.000165365 0.000542997 -0.000856477 3 34 -0.000158700 -0.000173935 -0.000068429 4 6 0.000077969 0.000852239 -0.000270406 5 48 0.000208385 0.000019554 -0.000046819 6 6 0.000037611 -0.000222449 0.000663970 7 48 -0.000018079 0.000133210 -0.000058929 8 6 0.000001136 0.000085416 -0.000330869 9 48 0.000374543 0.000202666 0.000343875 10 8 -0.000293525 -0.000150941 0.000350285 11 1 0.000173212 -0.000038756 -0.000143935 12 34 0.000057831 0.000183453 -0.000168879 13 8 0.000063264 -0.000872439 0.000938681 14 34 0.000037240 -0.000155967 0.000106234 15 8 -0.000109377 -0.000041845 0.000060628 16 34 -0.000230764 0.000135005 -0.000039993 17 8 0.000147335 -0.000123442 -0.000160007 18 34 -0.000006831 0.000019240 0.000011505 19 1 -0.000275808 -0.000157553 -0.000210771 20 34 -0.000070783 -0.000211808 -0.000074254 21 1 -0.000025914 0.000053942 -0.000007444 22 48 -0.000028360 -0.000008719 -0.000086554 23 16 0.000258721 -0.000008160 -0.000036348 24 48 0.000107348 -0.000016025 0.000266965 25 34 -0.000148255 -0.000134285 -0.000195405 26 1 -0.000114308 0.000150414 -0.000110414 27 34 0.000077042 0.000045913 -0.000010751 28 34 -0.000049398 -0.000023273 -0.000005150 29 1 0.000024302 0.000098115 -0.000117046 30 34 -0.000290484 -0.000143263 -0.000015529 31 48 -0.000104556 -0.000039604 -0.000076804 32 48 0.000246110 0.000248658 0.000047214 33 48 0.000393986 -0.000272584 -0.000152500 34 48 -0.000290242 -0.000208529 0.000188671 35 48 -0.000033457 -0.000150732 0.000017159 36 48 -0.000086160 0.000018220 0.000022665 37 34 -0.000075964 -0.000011824 -0.000124787 38 34 0.000094914 0.000064931 0.000183430 39 48 0.000026703 0.000079817 -0.000003772 40 34 -0.000016304 0.000002286 -0.000015372 41 48 0.000185119 -0.000098885 -0.000054795 42 34 -0.000063472 0.000097690 0.000025009 43 48 -0.000050815 -0.000190499 0.000171960 44 34 -0.000106269 0.000021253 0.000122956 45 34 -0.000009542 0.000055222 -0.000011802 46 48 0.000087306 0.000063136 -0.000011538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938681 RMS 0.000219861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001283044 RMS 0.000129954 Search for a local minimum. Step number 41 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 DE= -4.25D-05 DEPred=-3.18D-05 R= 1.34D+00 SS= 1.41D+00 RLast= 7.25D-02 DXNew= 1.8413D+00 2.1761D-01 Trust test= 1.34D+00 RLast= 7.25D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 0 -1 1 1 1 1 ITU= -1 1 0 -1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00150 0.00450 0.00548 0.00687 0.00757 Eigenvalues --- 0.00775 0.00919 0.01040 0.01108 0.01118 Eigenvalues --- 0.01268 0.01337 0.01432 0.01477 0.01547 Eigenvalues --- 0.01623 0.01755 0.01915 0.02142 0.02256 Eigenvalues --- 0.02604 0.02888 0.03202 0.03591 0.03921 Eigenvalues --- 0.04195 0.04378 0.04407 0.04540 0.04757 Eigenvalues --- 0.04918 0.05009 0.05161 0.05282 0.05339 Eigenvalues --- 0.05431 0.05602 0.05758 0.06140 0.06404 Eigenvalues --- 0.06577 0.06998 0.07203 0.07418 0.07445 Eigenvalues --- 0.07560 0.07664 0.07962 0.08042 0.08140 Eigenvalues --- 0.08233 0.08298 0.08396 0.08507 0.08645 Eigenvalues --- 0.08673 0.08820 0.08898 0.08929 0.08984 Eigenvalues --- 0.09035 0.09071 0.09106 0.09225 0.09330 Eigenvalues --- 0.09368 0.09410 0.09430 0.09558 0.09651 Eigenvalues --- 0.09719 0.09757 0.09819 0.09871 0.10051 Eigenvalues --- 0.10090 0.10179 0.10202 0.10329 0.10370 Eigenvalues --- 0.10597 0.10780 0.11029 0.11135 0.11550 Eigenvalues --- 0.11750 0.11838 0.11951 0.12037 0.12204 Eigenvalues --- 0.12457 0.12688 0.12914 0.13137 0.13486 Eigenvalues --- 0.13713 0.14036 0.14137 0.14334 0.14834 Eigenvalues --- 0.15020 0.15269 0.15983 0.16053 0.16224 Eigenvalues --- 0.16427 0.16776 0.17295 0.17706 0.17985 Eigenvalues --- 0.20889 0.22434 0.23100 0.25148 0.25252 Eigenvalues --- 0.27011 0.27296 0.28161 0.29186 0.29695 Eigenvalues --- 0.34473 0.37053 0.37287 0.37372 0.39514 Eigenvalues --- 0.41783 0.42481 0.55310 0.55962 0.69265 Eigenvalues --- 0.71083 1.87972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-1.30380612D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.67133 -0.46567 -0.52528 0.24053 0.07909 Iteration 1 RMS(Cart)= 0.00560908 RMS(Int)= 0.00003867 Iteration 2 RMS(Cart)= 0.00001865 RMS(Int)= 0.00003742 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003742 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.13318 0.00005 -0.00016 0.00024 0.00011 5.13329 R2 5.16434 -0.00020 -0.00072 -0.00043 -0.00114 5.16320 R3 5.41618 0.00024 -0.00050 0.00424 0.00365 5.41983 R4 5.28424 0.00004 -0.00202 -0.00177 -0.00379 5.28045 R5 2.85424 0.00053 -0.00040 0.00157 0.00117 2.85541 R6 2.37703 0.00128 0.00106 0.00060 0.00165 2.37869 R7 2.56811 0.00038 -0.00019 0.00066 0.00047 2.56858 R8 5.09760 0.00014 0.00056 0.00120 0.00177 5.09937 R9 5.10130 0.00007 0.00107 0.00016 0.00125 5.10255 R10 5.17273 -0.00029 -0.00025 -0.00259 -0.00281 5.16992 R11 2.91174 -0.00033 -0.00078 -0.00084 -0.00161 2.91013 R12 3.64872 -0.00008 0.00102 0.00019 0.00121 3.64993 R13 2.06184 -0.00018 -0.00035 -0.00006 -0.00040 2.06143 R14 5.11390 -0.00002 0.00067 0.00000 0.00068 5.11458 R15 5.09317 0.00000 -0.00087 -0.00017 -0.00105 5.09212 R16 2.87339 0.00006 0.00048 -0.00031 0.00017 2.87357 R17 2.07208 -0.00008 -0.00044 0.00026 -0.00017 2.07191 R18 2.06759 0.00009 0.00026 -0.00008 0.00018 2.06777 R19 5.09958 0.00007 -0.00082 -0.00008 -0.00091 5.09867 R20 5.11338 -0.00001 0.00007 -0.00022 -0.00014 5.11324 R21 2.33475 -0.00048 -0.00019 -0.00033 -0.00052 2.33423 R22 2.62714 0.00001 0.00031 -0.00026 0.00005 2.62719 R23 5.16688 -0.00007 -0.00024 -0.00039 -0.00057 5.16632 R24 5.19566 0.00018 -0.00276 0.00140 -0.00131 5.19436 R25 5.11054 0.00030 0.00005 0.00082 0.00094 5.11148 R26 5.11338 0.00012 -0.00003 0.00064 0.00060 5.11398 R27 5.11496 -0.00014 -0.00076 -0.00063 -0.00140 5.11355 R28 5.09016 -0.00008 -0.00144 -0.00102 -0.00242 5.08774 R29 1.85999 0.00027 0.00047 -0.00003 0.00044 1.86043 R30 5.23838 -0.00021 -0.00224 -0.00130 -0.00362 5.23476 R31 5.37295 0.00003 -0.00033 0.00062 0.00018 5.37313 R32 1.85977 -0.00004 -0.00005 -0.00002 -0.00007 1.85970 R33 5.08622 -0.00008 0.00057 -0.00036 0.00021 5.08643 R34 5.20326 -0.00002 -0.00111 0.00042 -0.00070 5.20256 R35 5.07336 0.00018 0.00064 0.00075 0.00143 5.07479 R36 5.23024 -0.00006 -0.00083 -0.00012 -0.00095 5.22929 R37 5.22552 -0.00005 -0.00445 -0.00004 -0.00445 5.22107 R38 5.23095 0.00006 -0.00078 0.00064 -0.00012 5.23083 R39 5.09284 0.00003 0.00030 -0.00002 0.00032 5.09316 R40 5.22831 0.00004 -0.00001 0.00125 0.00125 5.22956 R41 5.08329 -0.00005 -0.00044 -0.00005 -0.00050 5.08279 R42 5.20311 -0.00001 -0.00070 0.00051 -0.00020 5.20291 R43 5.11434 -0.00001 -0.00231 -0.00090 -0.00320 5.11113 R44 5.18093 -0.00007 0.00059 0.00003 0.00063 5.18156 R45 5.04813 0.00018 0.00007 0.00143 0.00145 5.04958 R46 5.19827 -0.00001 0.00054 0.00020 0.00076 5.19903 R47 5.23998 0.00002 -0.00028 0.00037 0.00008 5.24006 R48 5.28938 0.00005 -0.00226 0.00079 -0.00147 5.28791 R49 5.14167 0.00014 0.00183 0.00108 0.00288 5.14456 R50 5.25057 0.00018 0.00931 0.00069 0.00997 5.26054 R51 6.26838 0.00008 0.00259 -0.00019 0.00240 6.27078 R52 5.05853 -0.00001 0.00017 -0.00013 0.00004 5.05857 R53 6.27143 0.00006 0.00190 0.00007 0.00196 6.27339 R54 5.08000 -0.00009 -0.00042 -0.00084 -0.00125 5.07874 R55 4.98792 0.00003 0.00004 0.00000 0.00003 4.98795 R56 4.99107 0.00004 -0.00006 0.00018 0.00010 4.99117 R57 4.81479 0.00000 0.00023 -0.00008 0.00015 4.81494 R58 4.80734 -0.00006 0.00024 0.00013 0.00036 4.80770 R59 5.06855 0.00001 -0.00059 -0.00026 -0.00085 5.06770 R60 6.32875 -0.00003 0.00106 -0.00127 -0.00020 6.32855 R61 5.01356 -0.00006 -0.00043 -0.00083 -0.00127 5.01229 R62 4.81281 0.00001 0.00036 0.00013 0.00048 4.81330 A1 2.21118 0.00004 -0.00002 0.00010 0.00011 2.21129 A2 1.88813 -0.00009 -0.00197 -0.00119 -0.00318 1.88495 A3 2.15269 0.00000 0.00126 0.00144 0.00266 2.15535 A4 1.90648 -0.00006 -0.00232 -0.00171 -0.00414 1.90234 A5 1.84042 -0.00009 0.00059 0.00030 0.00089 1.84131 A6 1.18108 0.00030 0.00173 -0.00048 0.00124 1.18233 A7 2.18763 -0.00008 -0.00065 0.00090 0.00025 2.18787 A8 1.99427 0.00009 0.00055 -0.00069 -0.00013 1.99414 A9 2.10036 -0.00002 0.00010 -0.00024 -0.00014 2.10022 A10 1.79091 0.00005 -0.00087 -0.00013 -0.00100 1.78991 A11 1.83614 -0.00001 -0.00024 -0.00041 -0.00063 1.83550 A12 1.84235 -0.00003 -0.00067 -0.00129 -0.00192 1.84043 A13 1.99684 -0.00012 0.00194 -0.00149 0.00045 1.99729 A14 1.85487 0.00006 -0.00147 0.00044 -0.00103 1.85383 A15 1.88322 0.00002 0.00014 0.00056 0.00070 1.88392 A16 1.89049 0.00011 -0.00058 0.00120 0.00063 1.89112 A17 1.93939 -0.00001 0.00004 -0.00011 -0.00006 1.93932 A18 1.89509 -0.00006 -0.00024 -0.00057 -0.00081 1.89428 A19 2.23105 -0.00006 -0.00054 -0.00080 -0.00131 2.22974 A20 2.15966 -0.00004 -0.00046 0.00012 -0.00036 2.15931 A21 1.89121 0.00011 0.00120 0.00061 0.00178 1.89299 A22 1.99516 0.00035 0.00034 0.00045 0.00079 1.99596 A23 1.92246 0.00005 0.00122 -0.00022 0.00099 1.92345 A24 1.91489 -0.00001 -0.00075 0.00125 0.00050 1.91539 A25 1.88687 -0.00032 -0.00120 -0.00088 -0.00207 1.88480 A26 1.87004 -0.00010 0.00061 -0.00055 0.00007 1.87011 A27 1.86967 0.00000 -0.00031 -0.00010 -0.00041 1.86926 A28 2.18430 -0.00005 -0.00052 0.00044 -0.00008 2.18421 A29 2.22574 -0.00007 -0.00043 -0.00050 -0.00091 2.22483 A30 1.87253 0.00012 0.00103 0.00006 0.00107 1.87360 A31 2.19167 -0.00020 -0.00010 -0.00027 -0.00038 2.19129 A32 1.95639 0.00042 0.00077 0.00016 0.00093 1.95732 A33 2.13507 -0.00022 -0.00066 0.00010 -0.00055 2.13452 A34 2.22317 0.00010 0.00103 0.00140 0.00240 2.22557 A35 2.11787 0.00014 0.00156 0.00203 0.00355 2.12142 A36 1.91739 -0.00024 -0.00213 -0.00283 -0.00485 1.91254 A37 1.78848 -0.00002 0.00158 -0.00164 -0.00001 1.78847 A38 1.74793 0.00002 0.00160 0.00082 0.00242 1.75035 A39 1.82978 -0.00009 -0.00110 -0.00043 -0.00150 1.82828 A40 1.74961 0.00003 0.00049 -0.00021 0.00029 1.74990 A41 1.75306 0.00003 0.00258 -0.00041 0.00222 1.75528 A42 1.83635 -0.00004 -0.00098 -0.00136 -0.00233 1.83402 A43 1.95825 0.00050 0.00093 0.00129 0.00222 1.96047 A44 2.10453 0.00014 0.00188 0.00130 0.00336 2.10789 A45 2.07195 0.00025 0.00175 0.00169 0.00372 2.07567 A46 1.93052 -0.00032 -0.00163 -0.00484 -0.00644 1.92408 A47 1.94899 -0.00007 -0.00018 -0.00080 -0.00097 1.94801 A48 1.73215 0.00002 -0.00153 0.00102 -0.00050 1.73165 A49 1.95450 -0.00002 -0.00004 -0.00002 -0.00005 1.95445 A50 1.69190 -0.00003 -0.00022 -0.00056 -0.00078 1.69113 A51 1.66668 -0.00004 -0.00104 0.00072 -0.00030 1.66637 A52 1.98844 0.00001 0.00025 0.00039 0.00064 1.98908 A53 1.74292 0.00013 0.00161 0.00125 0.00288 1.74581 A54 2.27128 0.00006 0.00130 0.00016 0.00145 2.27273 A55 1.97058 0.00016 0.00055 0.00156 0.00216 1.97274 A56 2.03446 -0.00022 -0.00192 -0.00149 -0.00344 2.03103 A57 1.97726 0.00055 0.00107 0.00067 0.00173 1.97899 A58 2.21252 0.00008 0.00105 0.00081 0.00186 2.21438 A59 1.93002 -0.00016 -0.00174 -0.00127 -0.00300 1.92702 A60 2.10162 0.00007 0.00066 0.00042 0.00107 2.10269 A61 1.70248 -0.00009 -0.00062 0.00053 -0.00009 1.70239 A62 1.96188 0.00006 0.00013 0.00059 0.00071 1.96259 A63 1.82183 0.00018 0.00255 0.00268 0.00526 1.82709 A64 1.72327 0.00000 -0.00125 0.00094 -0.00030 1.72297 A65 1.95936 -0.00001 -0.00016 -0.00014 -0.00030 1.95906 A66 1.69641 0.00003 0.00022 0.00079 0.00101 1.69742 A67 1.65139 0.00000 0.00085 0.00006 0.00094 1.65233 A68 1.90714 -0.00006 -0.00123 -0.00028 -0.00150 1.90564 A69 1.63012 -0.00002 -0.00094 -0.00091 -0.00189 1.62823 A70 1.53365 -0.00009 -0.00151 0.00068 -0.00086 1.53278 A71 1.98775 -0.00009 -0.00120 -0.00052 -0.00170 1.98605 A72 1.51868 0.00007 -0.00053 0.00007 -0.00050 1.51817 A73 2.23532 0.00005 0.00097 0.00097 0.00193 2.23726 A74 1.90425 -0.00004 -0.00047 0.00014 -0.00033 1.90392 A75 2.10019 -0.00001 0.00010 -0.00110 -0.00100 2.09919 A76 2.22999 0.00014 0.00152 0.00155 0.00305 2.23304 A77 2.04768 0.00004 -0.00002 0.00108 0.00110 2.04878 A78 1.98974 -0.00018 -0.00203 -0.00253 -0.00459 1.98515 A79 1.83225 0.00024 0.00514 0.00142 0.00655 1.83879 A80 1.97794 -0.00016 -0.00174 -0.00105 -0.00279 1.97516 A81 2.32884 -0.00013 -0.00052 -0.00055 -0.00092 2.32792 A82 1.69929 0.00017 0.00303 0.00232 0.00532 1.70462 A83 1.96835 -0.00019 -0.00193 -0.00320 -0.00522 1.96314 A84 2.17665 -0.00003 0.00026 0.00097 0.00128 2.17793 A85 1.96682 0.00006 0.00061 -0.00030 0.00031 1.96713 A86 1.68370 0.00000 0.00013 0.00072 0.00085 1.68455 A87 2.07427 -0.00001 -0.00070 0.00043 -0.00027 2.07400 A88 1.68936 -0.00005 -0.00084 -0.00033 -0.00118 1.68818 A89 2.07845 -0.00006 -0.00032 0.00002 -0.00031 2.07815 A90 2.03061 0.00001 0.00037 -0.00053 -0.00016 2.03045 A91 1.59249 -0.00006 -0.00183 -0.00092 -0.00276 1.58973 A92 2.00034 -0.00005 -0.00012 -0.00005 -0.00016 2.00017 A93 1.75128 0.00008 0.00183 0.00139 0.00325 1.75453 A94 2.08801 0.00005 -0.00027 0.00074 0.00047 2.08848 A95 1.45904 0.00004 -0.00019 0.00032 0.00014 1.45918 A96 1.68905 -0.00006 -0.00015 0.00010 -0.00005 1.68900 A97 1.69030 -0.00002 -0.00024 0.00056 0.00032 1.69062 A98 1.49807 0.00007 -0.00042 0.00014 -0.00030 1.49777 A99 1.68493 0.00014 0.00129 0.00023 0.00155 1.68649 A100 1.65703 0.00004 0.00008 0.00031 0.00038 1.65741 A101 1.70667 0.00000 -0.00010 -0.00028 -0.00038 1.70629 A102 2.62003 -0.00001 -0.00043 -0.00028 -0.00071 2.61932 A103 1.70753 -0.00008 -0.00065 -0.00028 -0.00093 1.70661 A104 2.62236 -0.00010 -0.00120 -0.00061 -0.00181 2.62055 A105 1.99532 -0.00004 -0.00011 -0.00180 -0.00191 1.99341 A106 2.00770 -0.00011 -0.00248 -0.00054 -0.00302 2.00468 A107 1.56423 -0.00012 -0.00162 -0.00196 -0.00359 1.56063 A108 2.09148 0.00008 0.00145 0.00149 0.00294 2.09442 A109 1.76113 0.00001 -0.00041 0.00113 0.00076 1.76189 A110 1.40526 0.00009 -0.00008 0.00005 -0.00010 1.40516 A111 1.68055 0.00004 0.00075 0.00016 0.00093 1.68148 A112 1.60607 0.00006 0.00020 0.00092 0.00115 1.60723 A113 1.73114 0.00004 0.00019 0.00068 0.00089 1.73203 A114 2.63382 0.00005 0.00022 0.00063 0.00087 2.63469 D1 2.42494 -0.00015 -0.00468 -0.00105 -0.00578 2.41916 D2 0.54310 -0.00006 -0.00444 -0.00040 -0.00489 0.53821 D3 0.11028 0.00001 0.00189 0.00328 0.00519 0.11547 D4 -1.77155 0.00010 0.00213 0.00392 0.00608 -1.76548 D5 -1.19480 -0.00029 0.00085 0.00434 0.00515 -1.18965 D6 -3.07664 -0.00020 0.00109 0.00498 0.00604 -3.07060 D7 -0.56255 0.00011 0.00484 0.00086 0.00572 -0.55683 D8 -2.44276 0.00014 0.00500 0.00244 0.00754 -2.43522 D9 1.74531 -0.00007 -0.00163 -0.00330 -0.00495 1.74036 D10 -0.13490 -0.00004 -0.00148 -0.00172 -0.00313 -0.13804 D11 2.98927 0.00022 -0.00001 -0.00403 -0.00410 2.98517 D12 1.10906 0.00025 0.00015 -0.00245 -0.00229 1.10677 D13 3.04661 -0.00001 -0.00494 0.00091 -0.00402 3.04259 D14 -0.75506 0.00000 -0.00150 -0.00390 -0.00527 -0.76033 D15 0.58008 0.00007 -0.00074 0.00356 0.00280 0.58288 D16 3.06159 0.00007 0.00270 -0.00125 0.00155 3.06315 D17 -1.15312 0.00006 -0.00273 0.00275 -0.00003 -1.15315 D18 1.32839 0.00007 0.00071 -0.00206 -0.00128 1.32711 D19 0.25410 -0.00020 -0.00024 -0.00284 -0.00309 0.25101 D20 3.00287 -0.00029 0.00404 0.00147 0.00559 3.00847 D21 -1.45067 -0.00027 0.00163 -0.00060 0.00097 -1.44971 D22 2.62322 -0.00006 -0.00297 0.00137 -0.00161 2.62162 D23 -1.57473 0.00005 -0.00355 0.00229 -0.00126 -1.57600 D24 0.45515 0.00002 -0.00450 0.00212 -0.00238 0.45278 D25 -0.56466 -0.00012 -0.00295 0.00056 -0.00238 -0.56704 D26 1.52057 -0.00001 -0.00353 0.00149 -0.00204 1.51853 D27 -2.73272 -0.00004 -0.00447 0.00132 -0.00316 -2.73588 D28 -3.12047 0.00003 0.00196 -0.00191 0.00005 -3.12041 D29 -0.02262 -0.00003 0.00196 -0.00263 -0.00067 -0.02329 D30 0.58866 0.00010 0.00413 0.00216 0.00630 0.59496 D31 -2.49265 0.00010 -0.00038 0.00394 0.00353 -2.48912 D32 2.51237 0.00007 0.00302 0.00057 0.00362 2.51599 D33 -0.56894 0.00007 -0.00150 0.00235 0.00086 -0.56809 D34 2.48847 -0.00006 -0.00031 -0.00196 -0.00225 2.48622 D35 -0.61044 -0.00008 -0.00290 -0.00208 -0.00499 -0.61542 D36 0.56944 -0.00005 0.00049 -0.00103 -0.00054 0.56890 D37 -2.52947 -0.00007 -0.00210 -0.00115 -0.00327 -2.53274 D38 0.70781 0.00000 -0.00105 -0.00082 -0.00187 0.70593 D39 -2.69584 -0.00002 0.00131 0.00195 0.00326 -2.69259 D40 2.59436 0.00003 -0.00234 -0.00160 -0.00394 2.59042 D41 -0.80929 0.00002 0.00002 0.00117 0.00119 -0.80810 D42 -1.17462 0.00016 0.00485 -0.00029 0.00456 -1.17006 D43 0.95372 0.00003 0.00446 -0.00129 0.00317 0.95689 D44 3.00776 0.00005 0.00435 -0.00079 0.00356 3.01132 D45 3.04344 0.00009 0.00590 -0.00075 0.00515 3.04858 D46 -1.11141 -0.00004 0.00551 -0.00175 0.00375 -1.10766 D47 0.94262 -0.00002 0.00541 -0.00126 0.00415 0.94677 D48 0.96321 0.00009 0.00652 -0.00074 0.00578 0.96899 D49 3.09155 -0.00004 0.00613 -0.00174 0.00439 3.09594 D50 -1.13760 -0.00002 0.00603 -0.00125 0.00478 -1.13282 D51 2.17397 -0.00015 -0.00490 0.00288 -0.00202 2.17196 D52 -1.95586 -0.00020 -0.00377 0.00204 -0.00172 -1.95759 D53 0.15208 -0.00018 -0.00419 0.00229 -0.00191 0.15018 D54 -1.73089 -0.00002 -0.00292 -0.00071 -0.00364 -1.73454 D55 0.03893 -0.00005 -0.00386 -0.00088 -0.00474 0.03419 D56 1.35789 -0.00002 0.00099 -0.00228 -0.00126 1.35663 D57 3.12771 -0.00006 0.00005 -0.00245 -0.00236 3.12536 D58 1.72942 0.00007 0.00383 -0.00035 0.00348 1.73290 D59 -0.07440 -0.00006 0.00247 -0.00216 0.00029 -0.07412 D60 -1.36202 0.00007 0.00011 0.00118 0.00126 -1.36076 D61 3.11734 -0.00006 -0.00125 -0.00063 -0.00194 3.11541 D62 -2.76252 -0.00005 -0.00421 0.00336 -0.00084 -2.76336 D63 0.39039 -0.00001 -0.00504 0.00452 -0.00051 0.38988 D64 1.37295 -0.00011 -0.00510 0.00400 -0.00110 1.37185 D65 -1.75732 -0.00008 -0.00593 0.00516 -0.00077 -1.75810 D66 -0.63691 0.00010 -0.00448 0.00484 0.00036 -0.63655 D67 2.51601 0.00014 -0.00531 0.00600 0.00069 2.51670 D68 -1.72861 -0.00014 -0.00325 -0.00225 -0.00551 -1.73413 D69 0.17388 0.00004 -0.00064 0.00116 0.00054 0.17442 D70 1.37753 -0.00013 -0.00112 -0.00217 -0.00327 1.37425 D71 -3.00316 0.00005 0.00149 0.00125 0.00277 -3.00039 D72 1.77381 0.00006 0.00126 0.00193 0.00320 1.77700 D73 0.00179 0.00003 0.00161 0.00066 0.00228 0.00407 D74 -1.33123 0.00005 -0.00095 0.00181 0.00087 -1.33037 D75 -3.10326 0.00001 -0.00059 0.00055 -0.00005 -3.10330 D76 -3.10372 -0.00003 -0.00144 -0.00128 -0.00271 -3.10643 D77 0.04877 0.00001 -0.00224 -0.00016 -0.00239 0.04637 D78 -1.79907 0.00001 0.00344 0.00067 0.00415 -1.79492 D79 -0.13690 -0.00002 0.00261 -0.00031 0.00230 -0.13460 D80 1.57999 -0.00002 0.00094 -0.00237 -0.00140 1.57859 D81 -3.04102 -0.00005 0.00010 -0.00335 -0.00325 -3.04427 D82 1.78216 -0.00001 -0.00267 -0.00153 -0.00423 1.77793 D83 0.28491 -0.00005 -0.00149 -0.00195 -0.00341 0.28149 D84 -1.58011 0.00002 -0.00037 0.00125 0.00085 -1.57926 D85 -3.07735 -0.00003 0.00081 0.00084 0.00166 -3.07569 D86 -1.76325 -0.00005 -0.00026 -0.00384 -0.00408 -1.76733 D87 1.24638 -0.00007 -0.00099 -0.00170 -0.00267 1.24372 D88 0.05537 -0.00006 0.00168 -0.00362 -0.00193 0.05345 D89 3.06500 -0.00008 0.00094 -0.00148 -0.00051 3.06449 D90 1.74365 0.00003 0.00181 0.00048 0.00229 1.74594 D91 -1.09901 0.00005 0.00189 0.00062 0.00250 -1.09651 D92 -0.10511 0.00007 -0.00012 0.00207 0.00190 -0.10320 D93 -2.94776 0.00009 -0.00004 0.00221 0.00211 -2.94565 D94 -1.69843 -0.00008 -0.00374 -0.00021 -0.00392 -1.70235 D95 1.12646 -0.00009 -0.00165 -0.00041 -0.00203 1.12444 D96 0.11478 -0.00005 -0.00097 -0.00107 -0.00205 0.11273 D97 2.93967 -0.00006 0.00112 -0.00126 -0.00016 2.93951 D98 1.75985 0.00007 -0.00032 0.00036 -0.00004 1.75981 D99 -1.17917 0.00011 0.00330 0.00003 0.00327 -1.17590 D100 -0.05080 0.00004 -0.00153 0.00107 -0.00046 -0.05126 D101 -2.98982 0.00008 0.00208 0.00073 0.00285 -2.98697 D102 -2.51431 0.00005 -0.00162 -0.00289 -0.00462 -2.51892 D103 0.15480 -0.00005 0.00270 -0.00328 -0.00061 0.15418 D104 1.23934 -0.00013 -0.00630 -0.00047 -0.00661 1.23273 D105 -2.37474 -0.00024 -0.00197 -0.00086 -0.00260 -2.37734 D106 2.50766 -0.00003 0.00183 0.00178 0.00365 2.51131 D107 0.19316 0.00000 0.00054 0.00080 0.00136 0.19451 D108 -1.23314 0.00012 0.00632 -0.00068 0.00555 -1.22760 D109 2.73554 0.00014 0.00503 -0.00166 0.00326 2.73879 D110 -0.51801 0.00001 -0.00006 0.00007 -0.00001 -0.51801 D111 2.29817 -0.00005 -0.00050 -0.00034 -0.00083 2.29735 D112 -2.50238 0.00004 0.00034 0.00001 0.00033 -2.50206 D113 0.31379 -0.00002 -0.00009 -0.00040 -0.00050 0.31330 D114 -0.73967 -0.00002 0.00140 -0.00071 0.00068 -0.73899 D115 -2.48783 0.00001 0.00216 -0.00061 0.00153 -2.48629 D116 2.99026 0.00002 0.00214 -0.00093 0.00120 2.99146 D117 1.05670 -0.00002 -0.00039 0.00016 -0.00023 1.05648 D118 -0.69146 0.00002 0.00037 0.00026 0.00063 -0.69083 D119 -1.49656 0.00002 0.00035 -0.00006 0.00029 -1.49626 D120 0.60357 -0.00004 -0.00225 0.00239 0.00015 0.60372 D121 -2.40209 -0.00004 -0.00164 0.00000 -0.00166 -2.40375 D122 2.61920 -0.00001 -0.00191 0.00321 0.00129 2.62049 D123 -0.38646 -0.00002 -0.00130 0.00081 -0.00052 -0.38698 D124 0.74135 0.00004 -0.00023 0.00066 0.00046 0.74181 D125 2.52486 0.00010 0.00094 0.00168 0.00267 2.52753 D126 -2.98518 0.00007 -0.00036 0.00117 0.00085 -2.98432 D127 -1.01394 0.00002 0.00009 -0.00085 -0.00077 -1.01471 D128 0.76956 0.00008 0.00126 0.00016 0.00145 0.77101 D129 1.54272 0.00004 -0.00005 -0.00034 -0.00037 1.54234 D130 -1.74176 -0.00002 0.00033 -0.00318 -0.00285 -1.74462 D131 2.89198 -0.00006 0.00038 -0.00349 -0.00311 2.88887 D132 1.28712 -0.00002 -0.00005 -0.00125 -0.00131 1.28580 D133 -0.36233 -0.00006 -0.00001 -0.00157 -0.00157 -0.36390 D134 1.55536 0.00002 0.00043 -0.00051 -0.00007 1.55529 D135 -3.04934 0.00001 0.00018 0.00008 0.00027 -3.04907 D136 -1.30914 0.00004 0.00039 -0.00048 -0.00009 -1.30923 D137 0.36934 0.00003 0.00014 0.00011 0.00025 0.36959 D138 -0.62194 0.00006 0.00278 -0.00027 0.00250 -0.61944 D139 2.32271 0.00005 -0.00056 0.00039 -0.00018 2.32253 D140 -2.63826 -0.00002 0.00211 -0.00180 0.00034 -2.63791 D141 0.30640 -0.00004 -0.00123 -0.00114 -0.00234 0.30406 D142 -0.76541 -0.00006 -0.00113 -0.00170 -0.00286 -0.76826 D143 2.99662 0.00001 -0.00006 -0.00104 -0.00112 2.99550 D144 -2.54231 -0.00001 0.00005 -0.00189 -0.00188 -2.54419 D145 1.06051 -0.00005 -0.00052 0.00044 -0.00008 1.06042 D146 -1.46065 0.00002 0.00056 0.00111 0.00165 -1.45900 D147 -0.71640 0.00000 0.00067 0.00025 0.00090 -0.71550 D148 0.51233 -0.00002 0.00139 0.00027 0.00168 0.51401 D149 -2.28134 -0.00001 -0.00083 0.00023 -0.00058 -2.28192 D150 2.50093 -0.00003 0.00104 0.00049 0.00154 2.50247 D151 -0.29274 -0.00002 -0.00119 0.00045 -0.00072 -0.29346 D152 0.72252 0.00004 -0.00044 0.00083 0.00040 0.72292 D153 2.46697 0.00003 -0.00054 0.00141 0.00088 2.46784 D154 -3.00895 0.00001 -0.00132 0.00120 -0.00011 -3.00906 D155 -1.06714 0.00002 0.00088 -0.00053 0.00035 -1.06679 D156 0.67731 0.00002 0.00077 0.00005 0.00082 0.67814 D157 1.48458 0.00000 0.00000 -0.00016 -0.00016 1.48442 D158 -0.01560 0.00001 -0.00101 0.00114 0.00014 -0.01547 D159 2.15492 -0.00011 -0.00069 -0.00049 -0.00126 2.15367 D160 -1.92959 0.00007 0.00021 0.00151 0.00176 -1.92783 D161 0.24094 -0.00004 0.00053 -0.00012 0.00037 0.24131 D162 -0.62323 -0.00002 -0.00188 0.00034 -0.00154 -0.62477 D163 -2.30926 0.00001 -0.00083 0.00080 -0.00003 -2.30929 D164 3.13406 -0.00001 -0.00181 0.00011 -0.00172 3.13234 D165 1.05397 -0.00003 -0.00143 0.00005 -0.00136 1.05261 D166 -0.63206 -0.00001 -0.00038 0.00051 0.00015 -0.63191 D167 -1.47193 -0.00003 -0.00136 -0.00018 -0.00154 -1.47346 D168 0.07334 0.00001 0.00233 -0.00052 0.00181 0.07515 D169 -2.45506 0.00012 -0.00350 -0.00002 -0.00347 -2.45853 D170 2.06412 -0.00008 0.00130 -0.00109 0.00020 2.06432 D171 -0.46428 0.00003 -0.00453 -0.00059 -0.00508 -0.46936 D172 0.54816 0.00006 0.00206 0.00221 0.00425 0.55240 D173 3.03715 -0.00009 -0.00063 0.00065 0.00001 3.03716 D174 2.19878 -0.00008 0.00001 0.00013 0.00014 2.19892 D175 -0.95881 0.00012 0.00387 0.00138 0.00528 -0.95353 D176 1.53018 -0.00003 0.00118 -0.00017 0.00104 1.53123 D177 0.69181 -0.00002 0.00182 -0.00069 0.00117 0.69298 D178 -1.56098 -0.00008 -0.00183 -0.00088 -0.00271 -1.56370 D179 3.04511 -0.00002 -0.00168 -0.00095 -0.00264 3.04246 D180 1.29260 -0.00007 0.00027 -0.00064 -0.00039 1.29222 D181 -0.38450 -0.00001 0.00041 -0.00071 -0.00032 -0.38481 D182 1.81086 0.00000 -0.00131 0.00136 0.00002 1.81087 D183 -2.88397 0.00007 -0.00123 0.00227 0.00103 -2.88294 D184 -1.15575 0.00000 0.00145 0.00066 0.00208 -1.15368 D185 0.43261 0.00007 0.00152 0.00157 0.00309 0.43570 D186 -0.97474 0.00006 -0.00271 0.00231 -0.00037 -0.97510 D187 -2.65095 0.00002 -0.00344 0.00230 -0.00112 -2.65207 D188 1.51657 0.00004 0.00521 0.00241 0.00757 1.52414 D189 -0.15964 0.00001 0.00448 0.00240 0.00682 -0.15282 D190 0.77615 -0.00005 0.00057 0.00003 0.00059 0.77674 D191 2.45547 0.00009 0.00183 0.00025 0.00210 2.45758 D192 -1.27262 -0.00009 -0.00211 -0.00100 -0.00311 -1.27573 D193 0.40671 0.00006 -0.00085 -0.00078 -0.00160 0.40511 D194 0.99820 0.00003 -0.00018 -0.00023 -0.00041 0.99779 D195 -0.98900 -0.00002 -0.00068 0.00001 -0.00067 -0.98967 D196 -1.06729 0.00000 -0.00018 -0.00055 -0.00072 -1.06801 D197 0.97608 0.00001 0.00001 -0.00113 -0.00110 0.97497 D198 -0.73480 0.00000 0.00036 0.00032 0.00068 -0.73413 D199 -0.74182 -0.00001 0.00222 0.00084 0.00306 -0.73876 D200 0.73698 0.00003 0.00013 0.00072 0.00085 0.73783 D201 0.72996 0.00001 0.00199 0.00124 0.00323 0.73319 D202 0.80191 0.00009 0.00102 0.00164 0.00266 0.80457 D203 0.89992 0.00007 0.00397 0.00377 0.00773 0.90765 D204 -0.70534 0.00000 0.00133 0.00145 0.00280 -0.70254 D205 -0.60733 -0.00002 0.00428 0.00358 0.00787 -0.59946 D206 1.03691 -0.00001 -0.00075 0.00010 -0.00067 1.03624 D207 -0.96535 0.00005 -0.00025 0.00226 0.00197 -0.96338 D208 -0.84144 -0.00011 -0.00153 -0.00223 -0.00374 -0.84519 D209 -0.96232 -0.00004 0.00272 -0.00451 -0.00177 -0.96409 D210 0.56664 -0.00002 -0.00158 -0.00208 -0.00371 0.56294 D211 0.44577 0.00006 0.00267 -0.00437 -0.00173 0.44403 Item Value Threshold Converged? Maximum Force 0.001283 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.032230 0.001800 NO RMS Displacement 0.005609 0.001200 NO Predicted change in Energy=-1.998980D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.064064 1.896587 -4.048140 2 6 0 -5.285559 -1.904954 -7.037849 3 34 0 -4.785394 -0.867590 1.421386 4 6 0 -4.453786 -0.644313 -7.083811 5 48 0 -2.232889 -0.387842 0.689054 6 6 0 -4.154323 -0.130100 -8.504171 7 48 0 -5.944843 1.553342 1.128806 8 6 0 -3.247507 -1.036904 -9.321297 9 48 0 -5.824040 -2.419480 -0.577984 10 8 0 -2.574857 -0.689200 -10.297215 11 1 0 -5.088183 0.006670 -9.062120 12 34 0 -1.378485 1.658429 -3.716640 13 8 0 -5.228533 -2.782798 -6.137527 14 34 0 -5.638403 3.958957 -3.191826 15 8 0 -6.186307 -2.016819 -8.049609 16 34 0 -5.275893 -0.585683 -3.276440 17 8 0 -3.259526 -2.346955 -8.856092 18 34 0 -0.796373 1.873908 1.071359 19 1 0 -6.725198 -2.837914 -7.981507 20 34 0 -0.722006 -2.133632 -0.700374 21 1 0 -2.646230 -2.919783 -9.370106 22 48 0 -1.097538 -0.956552 -3.084735 23 16 0 -5.469878 0.706706 -6.149553 24 48 0 -1.062606 2.971824 -1.371698 25 34 0 -8.448210 1.976386 0.215610 26 1 0 -3.532104 -0.829507 -6.530466 27 34 0 -4.835608 3.976966 1.594709 28 34 0 -4.594880 -4.471431 -1.901937 29 1 0 -3.666830 0.847916 -8.448095 30 34 0 -8.520100 -2.462724 -1.111778 31 48 0 -4.309613 4.680130 -0.947605 32 48 0 -7.797095 2.604695 -2.323149 33 48 0 -8.031912 -0.849442 -3.185235 34 48 0 -4.082107 -3.022016 -4.127165 35 48 0 -2.225400 3.781890 2.448648 36 48 0 -1.955644 -4.566773 -1.164569 37 34 0 -1.798214 5.626258 -1.645321 38 34 0 -1.553223 -2.641128 -5.226698 39 48 0 -1.070721 6.401507 0.770614 40 34 0 -0.961389 5.989256 3.282620 41 48 0 -0.502937 -4.807170 -4.139881 42 34 0 -0.350913 -6.454044 -2.206681 43 48 0 -9.906726 -0.366119 0.006551 44 34 0 -9.347841 1.286072 -4.243192 45 34 0 -12.507739 -0.028634 -0.552385 46 48 0 -11.457372 0.880009 -2.687507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.988199 0.000000 3 Se 6.170633 8.537268 0.000000 4 C 3.977858 1.511018 8.514587 0.000000 5 Cd 5.568917 8.445440 2.698472 8.087991 0.000000 6 C 4.896103 2.565132 9.972905 1.539973 9.395410 7 Cd 5.518688 8.893184 2.700155 8.631339 4.211909 8 C 6.089197 3.181399 10.853525 2.572077 10.082553 9 Cd 5.811018 6.502657 2.735805 6.881467 4.316168 10 O 6.924953 4.410150 11.926605 3.722681 10.995720 11 H 5.455328 2.791225 10.524254 2.177142 10.168271 12 Se 2.716421 6.244466 6.662365 5.108614 4.932279 13 O 5.255300 1.258746 7.810350 2.463495 7.830192 14 Se 2.732249 7.021527 6.730892 6.143367 6.749328 15 O 5.985852 1.359234 9.642771 2.412088 9.728685 16 Se 2.868051 3.986071 4.731769 3.895558 5.002416 17 O 6.463075 2.757930 10.494920 2.732440 9.798057 18 Se 6.073515 10.009587 4.852898 9.285736 2.706520 19 H 6.705857 1.957924 9.800991 3.282843 10.067886 20 Se 6.214464 7.812932 4.755613 7.542713 2.694635 21 H 7.316488 3.665428 11.191239 3.697590 10.381150 22 Cd 4.227154 5.836617 5.823515 5.230153 3.981700 23 S 2.794292 2.764744 7.763121 1.931458 7.644782 24 Cd 4.162718 8.586126 6.033371 7.563384 4.111401 25 Se 6.116099 8.813616 4.791483 8.723820 6.666629 26 H 3.725119 2.118638 8.050101 1.090864 7.348775 27 Se 6.063415 10.455644 4.847915 9.839649 5.161968 28 Se 6.740891 5.782857 4.905960 6.443489 5.382187 29 H 4.540606 3.491042 10.079722 2.169636 9.331172 30 Se 6.890724 6.774340 4.786377 7.450282 6.861280 31 Cd 4.173934 9.022576 6.051089 8.125485 5.716273 32 Cd 4.172833 6.990932 5.928630 6.663157 6.999217 33 Cd 4.901949 4.847597 5.635705 5.295655 6.989411 34 Cd 4.919272 3.341886 5.993546 3.812266 5.792620 35 Cd 7.010229 11.475992 5.406153 10.743591 4.525803 36 Cd 7.384812 7.257343 5.327157 7.527538 4.579983 37 Se 4.981773 9.897479 7.778046 8.714889 6.465884 38 Se 5.318288 4.213378 7.601934 3.981131 6.366739 39 Cd 7.243949 12.154598 8.189144 11.080646 6.888582 40 Se 8.950786 13.694125 8.068676 12.793121 7.000762 41 Cd 7.591469 6.300361 8.049063 6.450218 6.770658 42 Se 9.322634 8.269531 8.002247 8.623975 6.980395 43 Cd 7.463046 8.564273 5.336785 8.949032 7.704159 44 Se 5.322506 5.873235 7.585620 5.978903 8.817686 45 Se 9.339295 9.886441 8.014627 10.387721 10.355808 46 Cd 7.585893 8.048154 8.028225 8.408405 9.904530 6 7 8 9 10 6 C 0.000000 7 Cd 9.941538 0.000000 8 C 1.520626 11.099083 0.000000 9 Cd 8.417461 4.325625 9.219304 0.000000 10 O 2.454040 12.121870 1.235221 10.393003 0.000000 11 H 1.096407 10.343163 2.131738 8.854843 2.885568 12 Se 5.815889 6.658904 6.493862 6.800254 7.088486 13 O 3.713723 8.492043 4.136303 5.603137 5.359865 14 Se 6.866141 4.954669 8.261079 6.895730 9.026474 15 O 2.809856 9.851276 3.348726 7.491231 4.456105 16 Se 5.366064 4.942581 6.392046 3.308314 7.523137 17 O 2.416393 11.050856 1.390250 8.666548 2.300817 18 Se 10.343242 5.158760 11.067438 6.814026 11.788851 19 H 3.770256 10.143465 4.139204 7.469894 5.215822 20 Se 8.757522 6.649639 9.049933 5.111501 9.880223 21 H 3.287327 11.879261 1.977157 9.362168 2.416635 22 Cd 6.276723 6.895640 6.597237 5.546510 7.367077 23 S 2.824031 7.342813 4.247242 6.398504 5.247170 24 Cd 8.369756 5.665761 9.167324 7.236532 9.764981 25 Se 9.945317 2.698099 11.272969 5.180704 12.333739 26 H 2.184454 8.376378 2.812961 6.573661 3.889011 27 Se 10.923347 2.705813 12.116936 6.827306 12.973124 28 Se 7.913958 6.877913 8.286030 2.733897 9.426900 29 H 1.094217 9.869346 2.119165 8.790226 2.640905 30 Se 8.896551 5.270764 9.860497 2.748735 11.084383 31 Cd 8.959025 4.094174 10.194669 7.268739 10.920361 32 Cd 7.678146 4.056128 9.106814 5.672819 10.085000 33 Cd 6.621498 5.360986 7.783119 3.759984 8.965790 34 Cd 5.246577 7.213107 5.622831 3.999258 6.766339 35 Cd 11.789345 4.532401 12.759196 7.782525 13.511839 36 Cd 8.853701 7.656963 8.981152 4.463119 9.941037 37 Se 9.259089 6.440416 10.267365 9.059822 10.739807 38 Se 4.879837 8.790468 4.712735 6.316609 5.528463 39 Cd 11.755516 6.884045 12.724584 10.110518 13.230170 40 Se 13.659055 7.010781 14.609996 10.452582 15.218967 41 Cd 7.365774 9.890880 6.970986 6.833909 7.691768 42 Se 9.701370 10.321615 9.399651 6.991815 10.180182 43 Cd 10.275127 4.543160 11.480587 4.607201 12.650228 44 Se 6.865429 6.364762 8.270275 6.291426 9.296569 45 Se 11.533463 6.957058 12.793058 7.098496 13.930549 46 Cd 9.390869 6.738368 10.727703 6.860842 11.801235 11 12 13 14 15 11 H 0.000000 12 Se 6.712997 0.000000 13 O 4.044018 6.356734 0.000000 14 Se 7.098145 4.869780 7.368610 0.000000 15 O 2.515067 7.442931 2.271588 7.720632 0.000000 16 Se 5.818952 4.518806 3.607683 4.559861 5.065584 17 O 2.987639 6.781990 3.384899 8.803834 3.053760 18 Se 11.162151 4.828066 9.659037 6.779928 11.286328 19 H 3.455315 8.184958 2.375565 8.385680 0.984499 20 Se 9.672807 4.889637 7.091744 8.215713 9.158793 21 H 3.823888 7.384367 4.139641 9.718092 3.884740 22 Cd 7.251357 2.704877 5.451590 6.692768 7.188165 23 S 3.019732 4.854311 3.497861 4.399283 3.397215 24 Cd 9.172786 2.706204 8.554750 5.022471 9.784343 25 Se 10.062099 8.095968 8.566125 4.841098 9.453874 26 H 3.087045 4.329610 2.616795 6.205836 3.280594 27 Se 11.375194 6.748165 10.277950 4.853423 11.435152 28 Se 8.459607 7.156363 4.603609 8.592101 6.808203 29 H 1.762092 5.317905 4.578180 6.418258 3.835787 30 Se 9.004660 8.647073 6.016229 7.339535 7.333411 31 Cd 9.396422 5.038823 9.136466 2.705975 9.940300 32 Cd 7.713732 6.635947 7.083224 2.692318 7.532952 33 Cd 6.628442 7.130210 4.506976 5.371185 5.332088 34 Cd 5.876981 5.420763 2.326601 7.213245 4.563293 35 Cd 12.447714 6.575494 11.217679 6.595065 12.630408 36 Cd 9.648860 6.752727 6.214875 9.505817 8.473756 37 Se 9.869781 4.495576 10.132089 4.463028 10.894351 38 Se 5.849551 4.560373 3.789140 8.024371 5.461140 39 Cd 12.398250 6.536586 12.221346 6.521557 13.222473 40 Se 14.325305 8.241339 13.560848 8.241057 14.826207 41 Cd 8.272000 6.538325 5.515426 10.203764 7.441285 42 Se 10.544174 8.315534 7.260907 11.720011 9.374465 43 Cd 10.276094 9.523226 8.091694 6.866911 9.025965 44 Se 6.557714 7.995407 6.092037 4.691441 5.949219 45 Se 11.290113 11.692690 9.579462 8.369905 10.006086 46 Cd 9.053451 10.161153 8.007324 6.602626 8.057784 16 17 18 19 20 16 Se 0.000000 17 O 6.188726 0.000000 18 Se 6.709624 11.065129 0.000000 19 H 5.413934 3.607883 11.802822 0.000000 20 Se 5.456203 8.544019 4.382345 9.463045 0.000000 21 H 7.035334 0.984111 11.637252 4.309628 8.915432 22 Cd 4.199160 6.317910 5.037392 7.693404 2.685464 23 S 3.156371 4.640673 8.680183 4.182847 7.765524 24 Cd 5.834011 9.440976 2.691622 10.464587 5.160656 25 Se 5.368632 11.309708 7.700222 9.661210 8.799176 26 H 3.699856 2.790248 8.519414 4.041666 6.602073 27 Se 6.688775 12.316462 4.583903 11.904497 7.715474 28 Se 4.177568 7.393026 7.970726 6.645886 4.680621 29 H 5.602705 3.246469 9.995608 4.812137 8.808450 30 Se 4.328270 9.362769 9.122961 7.110247 7.815870 31 Cd 5.838318 10.631405 4.928890 10.575056 7.704505 32 Cd 4.176569 9.369509 7.814528 7.923886 8.668450 33 Cd 2.770113 7.561537 8.825432 5.354041 7.826775 34 Cd 2.843339 4.847174 7.860711 4.677154 4.880820 35 Cd 7.820348 12.900748 2.753078 13.147552 6.868037 36 Cd 5.597601 8.110932 6.915610 8.497543 2.767222 37 Se 7.303630 10.849091 4.739638 11.664675 7.890947 38 Se 4.678315 4.021257 7.786135 5.863192 4.629912 39 Cd 9.104008 13.190904 4.545863 13.926222 8.667988 40 Se 10.240412 14.903764 4.674718 15.427928 9.050019 41 Cd 6.430209 5.991167 8.478203 7.573149 4.361881 42 Se 7.735469 8.339237 8.960958 9.330408 4.590493 43 Cd 5.680743 11.254128 9.441931 8.946561 9.379922 44 Se 4.584630 8.458446 10.085515 6.153090 9.932320 45 Se 7.747927 12.643402 11.975488 9.824546 11.973155 46 Cd 6.380108 10.754972 11.347855 8.015165 11.326024 21 22 23 24 25 21 H 0.000000 22 Cd 6.764512 0.000000 23 S 5.612162 5.592575 0.000000 24 Cd 10.059495 4.285773 6.883510 0.000000 25 Se 12.227894 8.574775 7.141279 7.619553 0.000000 26 H 3.635600 4.220938 2.502001 6.867418 8.806286 27 Se 13.137187 7.759507 8.430332 4.903613 4.353748 28 Se 7.872636 5.097528 6.754329 8.255917 7.804262 29 H 4.010896 6.214740 2.924758 7.833796 9.959660 30 Se 10.144518 7.826592 6.687924 9.231256 4.633878 31 Cd 11.465777 6.830588 6.647901 3.693402 5.078512 32 Cd 10.330095 7.625389 4.864121 6.811269 2.695185 33 Cd 8.458400 6.935930 4.215780 8.152436 4.441210 34 Cd 5.436968 3.776302 4.463108 7.255074 7.931367 35 Cd 13.593104 7.371786 9.690844 4.074720 6.853442 36 Cd 8.397638 4.178167 8.062846 7.594134 9.320474 37 Se 11.551028 6.774677 7.613883 2.768033 7.810703 38 Se 4.294199 2.762871 5.234485 6.826929 9.923759 39 Cd 13.863726 8.306953 9.983590 4.043797 8.620735 40 Se 15.566025 9.423693 11.713142 5.547776 9.031177 41 Cd 5.959127 4.036601 7.688440 8.275797 11.318758 42 Se 8.311086 5.617014 9.645019 9.489504 11.937582 43 Cd 12.130857 9.354488 7.663824 9.553004 2.767364 44 Se 9.427940 8.627797 4.359872 8.929297 4.600738 45 Se 13.541061 11.724612 9.022224 11.860232 4.592352 46 Cd 11.693237 10.528861 6.918518 10.684484 4.322637 26 27 28 29 30 26 H 0.000000 27 Se 9.529940 0.000000 28 Se 5.984678 9.146578 0.000000 29 H 2.551314 10.583709 8.485806 0.000000 30 Se 7.543850 7.897478 4.479577 9.398729 0.000000 31 Cd 7.882193 2.689697 9.205607 8.447271 8.293101 32 Cd 6.905462 5.099328 7.778378 7.593439 5.260123 33 Cd 5.607070 7.507225 5.155468 7.045045 2.672121 34 Cd 3.299310 9.071568 2.704696 5.815433 5.394548 35 Cd 10.178258 2.753262 9.625972 11.376507 9.554846 36 Cd 6.726457 9.428854 2.741964 9.235625 6.893612 37 Se 8.279367 4.737480 10.480960 8.520681 10.530910 38 Se 2.982910 10.055089 4.863715 5.197900 8.093316 39 Cd 10.566539 4.553231 11.738101 11.070987 11.730783 40 Se 12.222960 4.680590 12.227341 13.090548 12.160625 41 Cd 5.541890 11.349828 4.676014 7.781447 8.884860 42 Se 7.774992 11.973680 4.694132 10.162144 9.157787 43 Cd 9.142380 6.863007 6.979371 10.577864 2.751208 44 Se 6.597734 7.853804 7.824382 7.081460 4.954229 45 Se 10.813920 8.917199 9.174589 11.885800 4.705208 46 Cd 8.972216 8.472088 8.737782 9.689063 4.720631 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.285101 0.000000 33 Cd 7.031263 3.567827 0.000000 34 Cd 8.335732 6.979648 4.605245 0.000000 35 Cd 4.084766 7.429645 9.322309 9.642708 0.000000 36 Cd 9.544290 9.321739 7.404234 3.960441 9.101004 37 Se 2.772921 6.750990 9.119485 9.282692 4.510517 38 Se 8.916790 8.656512 7.025036 2.783757 10.030849 39 Cd 4.050412 8.320533 10.801999 11.038999 3.318355 40 Se 5.551505 9.466086 11.772562 12.076706 2.676882 41 Cd 10.709354 10.556562 8.559231 3.999674 10.961183 42 Se 11.883872 11.726890 9.558603 5.421151 11.400006 43 Cd 7.596230 4.324786 3.733098 7.620209 9.064909 44 Se 6.911170 2.798239 2.722382 6.804487 10.086575 45 Se 9.462448 5.679806 5.257248 9.629677 11.368939 46 Cd 8.280015 4.062625 3.869433 8.467170 10.955834 36 37 38 39 40 36 Cd 0.000000 37 Se 10.205577 0.000000 38 Se 4.513418 9.013100 0.000000 39 Cd 11.172789 2.639508 10.861392 0.000000 40 Se 11.497642 5.011651 12.134343 2.547956 0.000000 41 Cd 3.319733 10.805415 2.641213 12.250298 13.109787 42 Se 2.687555 12.179635 5.010427 13.215431 13.613993 43 Cd 9.068446 10.216909 10.116500 11.156144 11.451745 44 Se 9.918583 9.087520 8.783294 10.946079 12.210256 45 Se 11.502878 12.160026 12.193267 13.187207 13.573520 46 Cd 11.057559 10.812602 10.813791 12.260835 13.111540 41 42 43 44 45 41 Cd 0.000000 42 Se 2.544124 0.000000 43 Cd 11.195851 11.544470 0.000000 44 Se 10.741071 12.041657 4.593735 0.000000 45 Se 13.409691 13.849586 2.681711 5.033435 0.000000 46 Cd 12.427914 13.318144 3.348923 2.652389 2.547086 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.173691 -0.203070 2.817083 2 6 0 4.692821 0.711336 3.419620 3 34 0 -0.490881 0.112754 -3.337294 4 6 0 3.569659 0.008420 4.145975 5 48 0 -0.721430 -2.362190 -2.286936 6 6 0 3.819241 -0.205115 5.650511 7 48 0 -2.344594 1.510495 -1.958563 8 6 0 4.945236 -1.176582 5.967825 9 48 0 1.926702 1.041939 -2.456079 10 8 0 5.087601 -1.788361 7.031419 11 1 0 4.049919 0.750746 6.135510 12 34 0 -0.330547 -2.906227 2.599638 13 8 0 4.992023 0.547028 2.208040 14 34 0 -2.266144 1.544798 2.995367 15 8 0 5.363447 1.620762 4.175081 16 34 0 1.664350 0.740890 0.828046 17 8 0 5.840524 -1.304123 4.911895 18 34 0 -2.966182 -3.578935 -1.389235 19 1 0 6.075597 2.074825 3.669208 20 34 0 1.371051 -4.003138 -1.851194 21 1 0 6.547785 -1.958105 5.113301 22 48 0 1.583547 -3.457086 0.769567 23 16 0 2.010106 1.129324 3.941284 24 48 0 -2.663933 -3.147975 1.250413 25 34 0 -2.067716 4.064417 -1.133601 26 1 0 3.383890 -0.939959 3.639960 27 34 0 -4.747009 0.633220 -1.075266 28 34 0 4.270440 -0.350288 -2.249241 29 1 0 2.913227 -0.595642 6.123732 30 34 0 2.428419 3.732798 -2.204874 31 48 0 -4.112454 0.239692 1.508712 32 48 0 -1.379573 3.538988 1.418733 33 48 0 2.046065 3.454827 0.425101 34 48 0 4.103759 -0.665140 0.431890 35 48 0 -5.198207 -2.003242 -1.727905 36 48 0 3.789850 -3.003067 -2.749407 37 34 0 -4.759115 -2.149489 2.758806 38 34 0 4.144728 -3.117474 1.748583 39 48 0 -6.694626 -2.855179 1.108715 40 34 0 -7.610702 -3.064509 -1.259631 41 48 0 5.387449 -4.400658 -0.196948 42 34 0 5.822711 -4.759566 -2.677734 43 48 0 0.161071 5.290989 -2.222789 44 34 0 0.834442 4.998617 2.311909 45 34 0 0.340596 7.925191 -1.753401 46 48 0 0.555281 7.020345 0.617846 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0099334 0.0094419 0.0067000 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5421.5188885536 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20376 LenP2D= 51235. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7544 S= 0.5022 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) = -1384.41519152 A.U. after 11 cycles Convg = 0.4642D-08 -V/T = 2.1930 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20376 LenP2D= 51235. 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 -0.000139462 0.000158706 0.000042330 2 6 0.000097483 -0.000212979 -0.000174908 3 34 -0.000127310 -0.000115294 -0.000099568 4 6 -0.000268672 0.000569636 0.000115116 5 48 0.000189259 0.000022878 0.000014569 6 6 0.000091122 -0.000174201 0.000222732 7 48 -0.000032580 0.000110111 -0.000007113 8 6 -0.000049154 0.000018667 0.000012568 9 48 0.000365786 0.000167761 0.000282730 10 8 -0.000084548 0.000007486 -0.000011958 11 1 0.000017156 0.000006023 -0.000077725 12 34 0.000095640 0.000111583 -0.000130034 13 8 -0.000028668 -0.000045009 0.000119505 14 34 0.000030008 0.000000259 0.000075384 15 8 -0.000008638 -0.000018518 0.000090873 16 34 -0.000209029 0.000020924 0.000005177 17 8 0.000062772 -0.000049359 -0.000110706 18 34 -0.000020653 -0.000041135 -0.000060837 19 1 -0.000011309 0.000028541 -0.000042766 20 34 -0.000043509 -0.000094464 -0.000044802 21 1 0.000021677 -0.000016518 0.000019506 22 48 -0.000028425 0.000029064 -0.000042034 23 16 0.000302723 -0.000099903 -0.000037212 24 48 0.000079499 -0.000012062 0.000226660 25 34 -0.000070236 -0.000079227 -0.000138156 26 1 -0.000033362 -0.000014082 -0.000018802 27 34 0.000043170 0.000021373 -0.000018480 28 34 -0.000007145 -0.000037462 0.000057712 29 1 0.000014622 0.000026918 -0.000085412 30 34 -0.000286284 -0.000012113 -0.000032306 31 48 -0.000032083 0.000027822 -0.000057086 32 48 0.000146214 0.000097472 0.000055740 33 48 0.000211141 -0.000169502 -0.000176885 34 48 0.000062338 0.000015444 -0.000188513 35 48 -0.000010254 -0.000096473 0.000017154 36 48 -0.000116260 -0.000002000 -0.000010507 37 34 -0.000058300 0.000015360 -0.000097812 38 34 -0.000211115 -0.000067118 0.000180112 39 48 0.000016327 0.000048728 0.000003214 40 34 -0.000023022 0.000008241 -0.000008557 41 48 0.000125801 -0.000049498 -0.000046657 42 34 -0.000013745 0.000056524 0.000022120 43 48 -0.000034328 -0.000181597 0.000082237 44 34 -0.000080828 -0.000057596 0.000055652 45 34 -0.000026890 0.000014019 -0.000013160 46 48 0.000083070 0.000062569 0.000030907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569636 RMS 0.000114993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000280706 RMS 0.000059028 Search for a local minimum. Step number 42 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 DE= -3.37D-05 DEPred=-2.00D-05 R= 1.69D+00 SS= 1.41D+00 RLast= 4.97D-02 DXNew= 1.8413D+00 1.4924D-01 Trust test= 1.69D+00 RLast= 4.97D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 0 -1 1 1 1 ITU= 1 -1 1 0 -1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00150 0.00422 0.00539 0.00689 0.00755 Eigenvalues --- 0.00809 0.00953 0.01029 0.01106 0.01119 Eigenvalues --- 0.01259 0.01348 0.01433 0.01484 0.01573 Eigenvalues --- 0.01615 0.01793 0.01913 0.02139 0.02260 Eigenvalues --- 0.02545 0.02728 0.03194 0.03499 0.03802 Eigenvalues --- 0.04164 0.04322 0.04426 0.04554 0.04748 Eigenvalues --- 0.04909 0.05021 0.05162 0.05289 0.05321 Eigenvalues --- 0.05425 0.05567 0.05682 0.06215 0.06393 Eigenvalues --- 0.06517 0.06972 0.07195 0.07408 0.07435 Eigenvalues --- 0.07547 0.07614 0.07782 0.08042 0.08141 Eigenvalues --- 0.08231 0.08319 0.08396 0.08464 0.08626 Eigenvalues --- 0.08656 0.08812 0.08890 0.08928 0.08940 Eigenvalues --- 0.09039 0.09074 0.09103 0.09228 0.09355 Eigenvalues --- 0.09373 0.09388 0.09412 0.09566 0.09598 Eigenvalues --- 0.09716 0.09760 0.09819 0.09840 0.09958 Eigenvalues --- 0.10077 0.10173 0.10187 0.10258 0.10363 Eigenvalues --- 0.10507 0.10651 0.10920 0.11142 0.11316 Eigenvalues --- 0.11751 0.11783 0.11857 0.12031 0.12080 Eigenvalues --- 0.12446 0.12687 0.12891 0.13162 0.13468 Eigenvalues --- 0.13774 0.13989 0.14075 0.14323 0.14833 Eigenvalues --- 0.15032 0.15280 0.15888 0.16069 0.16201 Eigenvalues --- 0.16265 0.16606 0.17115 0.17673 0.17970 Eigenvalues --- 0.21055 0.22134 0.23174 0.24890 0.25241 Eigenvalues --- 0.26484 0.27043 0.28392 0.29194 0.29696 Eigenvalues --- 0.34270 0.37091 0.37291 0.37372 0.39643 Eigenvalues --- 0.41800 0.42535 0.55306 0.56020 0.67446 Eigenvalues --- 0.71050 1.89112 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-4.35872572D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.43171 -0.33415 -0.16733 0.01033 0.05944 Iteration 1 RMS(Cart)= 0.00537015 RMS(Int)= 0.00001208 Iteration 2 RMS(Cart)= 0.00001687 RMS(Int)= 0.00000793 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000793 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.13329 0.00005 0.00063 -0.00019 0.00044 5.13374 R2 5.16320 -0.00007 -0.00120 -0.00025 -0.00144 5.16176 R3 5.41983 0.00011 0.00212 0.00180 0.00391 5.42374 R4 5.28045 -0.00009 -0.00176 -0.00019 -0.00195 5.27850 R5 2.85541 0.00018 0.00087 0.00003 0.00090 2.85631 R6 2.37869 0.00012 0.00081 -0.00035 0.00046 2.37914 R7 2.56858 -0.00002 0.00013 -0.00044 -0.00031 2.56827 R8 5.09937 0.00010 0.00087 0.00078 0.00166 5.10103 R9 5.10255 0.00005 0.00037 0.00021 0.00059 5.10314 R10 5.16992 -0.00019 -0.00149 -0.00179 -0.00329 5.16664 R11 2.91013 -0.00002 -0.00081 0.00010 -0.00071 2.90941 R12 3.64993 -0.00020 0.00013 -0.00040 -0.00027 3.64965 R13 2.06143 -0.00003 -0.00025 0.00006 -0.00019 2.06125 R14 5.11458 -0.00004 0.00019 -0.00029 -0.00010 5.11448 R15 5.09212 -0.00001 -0.00042 -0.00034 -0.00076 5.09136 R16 2.87357 0.00005 0.00009 0.00022 0.00031 2.87388 R17 2.07191 0.00002 -0.00008 0.00012 0.00004 2.07195 R18 2.06777 0.00003 0.00013 -0.00002 0.00011 2.06788 R19 5.09867 0.00005 -0.00029 -0.00022 -0.00051 5.09816 R20 5.11324 0.00002 -0.00017 -0.00001 -0.00018 5.11307 R21 2.33423 -0.00003 -0.00024 0.00032 0.00009 2.33432 R22 2.62719 0.00004 0.00004 0.00011 0.00015 2.62734 R23 5.16632 -0.00003 -0.00054 -0.00022 -0.00075 5.16557 R24 5.19436 0.00023 0.00011 0.00147 0.00159 5.19595 R25 5.11148 0.00014 0.00094 0.00001 0.00097 5.11244 R26 5.11398 0.00008 0.00054 0.00064 0.00118 5.11517 R27 5.11355 -0.00008 -0.00109 -0.00029 -0.00139 5.11216 R28 5.08774 0.00000 -0.00124 -0.00041 -0.00164 5.08610 R29 1.86043 -0.00002 0.00027 -0.00013 0.00014 1.86057 R30 5.23476 -0.00018 -0.00215 -0.00081 -0.00297 5.23178 R31 5.37313 0.00000 0.00025 0.00101 0.00124 5.37437 R32 1.85970 0.00001 -0.00005 0.00008 0.00004 1.85974 R33 5.08643 -0.00007 0.00005 -0.00055 -0.00051 5.08592 R34 5.20256 0.00001 -0.00032 0.00009 -0.00024 5.20233 R35 5.07479 0.00007 0.00060 0.00021 0.00082 5.07561 R36 5.22929 -0.00002 -0.00061 -0.00016 -0.00077 5.22852 R37 5.22107 0.00004 -0.00183 -0.00031 -0.00214 5.21893 R38 5.23083 0.00005 0.00006 0.00032 0.00038 5.23121 R39 5.09316 -0.00001 -0.00006 -0.00044 -0.00049 5.09267 R40 5.22956 0.00007 0.00038 0.00089 0.00128 5.23084 R41 5.08279 -0.00001 -0.00035 -0.00012 -0.00047 5.08232 R42 5.20291 0.00001 -0.00016 0.00011 -0.00005 5.20286 R43 5.11113 0.00008 -0.00102 -0.00009 -0.00111 5.11002 R44 5.18156 -0.00008 -0.00007 -0.00076 -0.00082 5.18074 R45 5.04958 0.00007 0.00104 0.00051 0.00153 5.05110 R46 5.19903 -0.00006 0.00026 -0.00071 -0.00044 5.19859 R47 5.24006 0.00000 -0.00013 0.00005 -0.00008 5.23998 R48 5.28791 0.00009 -0.00042 0.00031 -0.00011 5.28779 R49 5.14456 0.00002 0.00119 0.00023 0.00140 5.14595 R50 5.26054 -0.00015 0.00369 -0.00054 0.00314 5.26368 R51 6.27078 0.00006 0.00121 0.00059 0.00179 6.27258 R52 5.05857 0.00000 -0.00001 -0.00008 -0.00009 5.05849 R53 6.27339 0.00003 0.00076 0.00025 0.00101 6.27440 R54 5.07874 -0.00004 -0.00069 -0.00026 -0.00095 5.07779 R55 4.98795 0.00003 0.00006 0.00004 0.00009 4.98804 R56 4.99117 0.00002 0.00022 0.00010 0.00032 4.99149 R57 4.81494 -0.00001 0.00006 0.00008 0.00014 4.81508 R58 4.80770 -0.00003 0.00010 0.00010 0.00020 4.80790 R59 5.06770 0.00002 -0.00023 -0.00012 -0.00035 5.06735 R60 6.32855 -0.00004 0.00014 -0.00071 -0.00057 6.32798 R61 5.01229 -0.00003 -0.00065 -0.00046 -0.00111 5.01118 R62 4.81330 0.00001 0.00011 0.00025 0.00036 4.81365 A1 2.21129 0.00004 -0.00014 0.00053 0.00039 2.21169 A2 1.88495 0.00002 -0.00108 -0.00002 -0.00110 1.88385 A3 2.15535 -0.00010 0.00068 0.00038 0.00106 2.15642 A4 1.90234 -0.00001 -0.00149 -0.00067 -0.00218 1.90016 A5 1.84131 0.00008 0.00065 -0.00066 0.00001 1.84132 A6 1.18233 -0.00008 0.00068 -0.00005 0.00063 1.18296 A7 2.18787 0.00000 0.00014 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2.88887 -0.00007 -0.00088 -0.00256 -0.00345 2.88542 D132 1.28580 0.00001 0.00008 -0.00054 -0.00047 1.28533 D133 -0.36390 -0.00006 -0.00025 -0.00108 -0.00133 -0.36523 D134 1.55529 0.00000 -0.00012 -0.00015 -0.00027 1.55503 D135 -3.04907 -0.00002 -0.00005 -0.00001 -0.00005 -3.04912 D136 -1.30923 0.00004 0.00021 0.00004 0.00025 -1.30898 D137 0.36959 0.00001 0.00028 0.00018 0.00046 0.37006 D138 -0.61944 0.00005 0.00122 -0.00065 0.00057 -0.61887 D139 2.32253 0.00007 0.00025 0.00087 0.00111 2.32364 D140 -2.63791 -0.00003 0.00039 -0.00165 -0.00125 -2.63917 D141 0.30406 -0.00002 -0.00058 -0.00014 -0.00071 0.30334 D142 -0.76826 -0.00005 -0.00104 -0.00150 -0.00254 -0.77080 D143 2.99550 0.00001 -0.00023 -0.00068 -0.00092 2.99458 D144 -2.54419 -0.00001 -0.00059 -0.00134 -0.00194 -2.54613 D145 1.06042 -0.00004 -0.00028 -0.00049 -0.00076 1.05966 D146 -1.45900 0.00001 0.00054 0.00032 0.00086 -1.45814 D147 -0.71550 0.00000 0.00017 -0.00034 -0.00016 -0.71567 D148 0.51401 -0.00003 0.00059 -0.00015 0.00044 0.51445 D149 -2.28192 -0.00001 -0.00033 0.00033 0.00001 -2.28191 D150 2.50247 -0.00003 0.00050 -0.00007 0.00043 2.50290 D151 -0.29346 -0.00001 -0.00041 0.00041 0.00000 -0.29346 D152 0.72292 0.00002 0.00006 0.00058 0.00064 0.72356 D153 2.46784 0.00003 0.00018 0.00084 0.00102 2.46886 D154 -3.00906 0.00002 -0.00021 0.00061 0.00040 -3.00866 D155 -1.06679 0.00000 0.00023 -0.00028 -0.00005 -1.06683 D156 0.67814 0.00001 0.00035 -0.00002 0.00033 0.67847 D157 1.48442 0.00000 -0.00004 -0.00024 -0.00029 1.48413 D158 -0.01547 -0.00003 -0.00070 0.00097 0.00027 -0.01519 D159 2.15367 -0.00008 -0.00092 -0.00059 -0.00153 2.15214 D160 -1.92783 0.00002 -0.00007 0.00157 0.00152 -1.92631 D161 0.24131 -0.00002 -0.00028 0.00001 -0.00028 0.24103 D162 -0.62477 -0.00001 -0.00082 0.00015 -0.00067 -0.62544 D163 -2.30929 -0.00001 -0.00025 0.00070 0.00045 -2.30884 D164 3.13234 -0.00001 -0.00091 0.00031 -0.00060 3.13174 D165 1.05261 -0.00001 -0.00038 -0.00029 -0.00066 1.05195 D166 -0.63191 0.00000 0.00019 0.00026 0.00045 -0.63146 D167 -1.47346 0.00000 -0.00047 -0.00012 -0.00060 -1.47406 D168 0.07515 0.00001 0.00075 -0.00096 -0.00023 0.07492 D169 -2.45853 0.00012 0.00023 0.00023 0.00047 -2.45806 D170 2.06432 -0.00007 -0.00004 -0.00159 -0.00167 2.06266 D171 -0.46936 0.00004 -0.00057 -0.00040 -0.00096 -0.47032 D172 0.55240 0.00004 0.00157 0.00119 0.00275 0.55516 D173 3.03716 -0.00005 -0.00011 -0.00038 -0.00049 3.03667 D174 2.19892 -0.00005 -0.00001 -0.00072 -0.00074 2.19818 D175 -0.95353 0.00006 0.00153 0.00129 0.00283 -0.95070 D176 1.53123 -0.00003 -0.00014 -0.00029 -0.00042 1.53081 D177 0.69298 -0.00002 -0.00004 -0.00063 -0.00066 0.69232 D178 -1.56370 -0.00004 -0.00101 -0.00062 -0.00164 -1.56534 D179 3.04246 0.00001 -0.00088 -0.00046 -0.00135 3.04111 D180 1.29222 -0.00007 -0.00013 -0.00094 -0.00107 1.29115 D181 -0.38481 -0.00001 0.00000 -0.00077 -0.00077 -0.38559 D182 1.81087 0.00002 -0.00037 0.00161 0.00123 1.81211 D183 -2.88294 0.00005 0.00019 0.00220 0.00239 -2.88055 D184 -1.15368 0.00000 0.00037 0.00020 0.00056 -1.15311 D185 0.43570 0.00003 0.00093 0.00079 0.00171 0.43741 D186 -0.97510 0.00008 -0.00004 0.00230 0.00227 -0.97284 D187 -2.65207 0.00006 -0.00031 0.00264 0.00232 -2.64975 D188 1.52414 0.00000 0.00140 0.00138 0.00277 1.52692 D189 -0.15282 -0.00001 0.00112 0.00172 0.00283 -0.15000 D190 0.77674 -0.00006 0.00045 -0.00124 -0.00079 0.77594 D191 2.45758 0.00000 0.00116 -0.00114 0.00002 2.45760 D192 -1.27573 -0.00003 -0.00086 -0.00063 -0.00148 -1.27721 D193 0.40511 0.00003 -0.00014 -0.00053 -0.00067 0.40445 D194 0.99779 0.00002 -0.00007 -0.00003 -0.00010 0.99769 D195 -0.98967 -0.00003 -0.00026 -0.00023 -0.00049 -0.99016 D196 -1.06801 -0.00003 -0.00040 -0.00072 -0.00112 -1.06913 D197 0.97497 -0.00002 -0.00051 -0.00081 -0.00132 0.97366 D198 -0.73413 0.00001 0.00015 0.00020 0.00034 -0.73378 D199 -0.73876 -0.00001 0.00087 0.00055 0.00143 -0.73733 D200 0.73783 0.00002 0.00022 0.00068 0.00090 0.73873 D201 0.73319 0.00000 0.00095 0.00104 0.00199 0.73518 D202 0.80457 0.00007 0.00089 0.00134 0.00223 0.80680 D203 0.90765 0.00004 0.00304 0.00261 0.00564 0.91330 D204 -0.70254 0.00000 0.00081 0.00094 0.00176 -0.70079 D205 -0.59946 -0.00004 0.00296 0.00221 0.00517 -0.59429 D206 1.03624 -0.00001 -0.00018 0.00057 0.00038 1.03663 D207 -0.96338 0.00004 0.00074 0.00179 0.00253 -0.96085 D208 -0.84519 -0.00006 -0.00127 -0.00169 -0.00296 -0.84815 D209 -0.96409 -0.00004 -0.00079 -0.00380 -0.00459 -0.96867 D210 0.56294 -0.00001 -0.00074 -0.00159 -0.00234 0.56060 D211 0.44403 0.00002 -0.00025 -0.00370 -0.00396 0.44007 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.029927 0.001800 NO RMS Displacement 0.005368 0.001200 NO Predicted change in Energy=-9.510677D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.058239 1.903683 -4.050678 2 6 0 -5.285834 -1.901455 -7.034035 3 34 0 -4.785221 -0.868353 1.424068 4 6 0 -4.451395 -0.642197 -7.084911 5 48 0 -2.231745 -0.388606 0.691885 6 6 0 -4.154123 -0.132659 -8.507006 7 48 0 -5.945838 1.551842 1.127186 8 6 0 -3.256538 -1.045330 -9.328087 9 48 0 -5.822176 -2.420242 -0.573801 10 8 0 -2.590694 -0.702523 -10.310441 11 1 0 -5.088992 0.008688 -9.062158 12 34 0 -1.373181 1.664875 -3.713543 13 8 0 -5.227377 -2.778330 -6.132524 14 34 0 -5.635214 3.962476 -3.193044 15 8 0 -6.191152 -2.012609 -8.041564 16 34 0 -5.270731 -0.579582 -3.275542 17 8 0 -3.268731 -2.354372 -8.859823 18 34 0 -0.796575 1.873435 1.077137 19 1 0 -6.732373 -2.832016 -7.970636 20 34 0 -0.723429 -2.133481 -0.700697 21 1 0 -2.661135 -2.930040 -9.377459 22 48 0 -1.097684 -0.951636 -3.083389 23 16 0 -5.462475 0.712720 -6.151161 24 48 0 -1.059819 2.973604 -1.364934 25 34 0 -8.447797 1.971150 0.209209 26 1 0 -3.528969 -0.828112 -6.533246 27 34 0 -4.837653 3.975557 1.594566 28 34 0 -4.595836 -4.471079 -1.901277 29 1 0 -3.660900 0.842776 -8.455095 30 34 0 -8.517493 -2.466850 -1.115348 31 48 0 -4.309845 4.680392 -0.946643 32 48 0 -7.791506 2.604658 -2.326650 33 48 0 -8.024463 -0.851544 -3.187122 34 48 0 -4.082100 -3.019856 -4.124388 35 48 0 -2.228824 3.780166 2.452561 36 48 0 -1.956745 -4.566301 -1.164991 37 34 0 -1.797629 5.627497 -1.639913 38 34 0 -1.551641 -2.636842 -5.223767 39 48 0 -1.074284 6.402818 0.777297 40 34 0 -0.967333 5.987965 3.289051 41 48 0 -0.498296 -4.802349 -4.138439 42 34 0 -0.351049 -6.452028 -2.207118 43 48 0 -9.906794 -0.372061 0.002489 44 34 0 -9.341234 1.283943 -4.245990 45 34 0 -12.506408 -0.030017 -0.559294 46 48 0 -11.451532 0.880226 -2.691735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.988635 0.000000 3 Se 6.179444 8.535656 0.000000 4 C 3.980283 1.511492 8.518528 0.000000 5 Cd 5.575174 8.444289 2.699350 8.091336 0.000000 6 C 4.900484 2.564966 9.978265 1.539595 9.401098 7 Cd 5.522418 8.886304 2.700466 8.630511 4.212994 8 C 6.098397 3.180199 10.861723 2.573332 10.093628 9 Cd 5.822068 6.503186 2.734066 6.887310 4.315171 10 O 6.937624 4.408634 11.939102 3.724230 11.012655 11 H 5.456042 2.792969 10.527223 2.177082 10.171679 12 Se 2.716656 6.249258 6.667406 5.115086 4.935758 13 O 5.255683 1.258988 7.806766 2.464194 7.826694 14 Se 2.731486 7.018615 6.736254 6.144189 6.753384 15 O 5.984466 1.359070 9.637642 2.412461 9.725606 16 Se 2.870119 3.984199 4.733439 3.896990 5.001239 17 O 6.471649 2.758141 10.500782 2.735059 9.806870 18 Se 6.077323 10.009713 4.852531 9.290056 2.706466 19 H 6.704022 1.958479 9.793255 3.283699 10.063060 20 Se 6.216270 7.809004 4.755348 7.541873 2.694233 21 H 7.327440 3.665879 11.199790 3.700680 10.393987 22 Cd 4.225326 5.835268 5.824263 5.230230 3.981934 23 S 2.793260 2.764883 7.768048 1.931314 7.647079 24 Cd 4.165149 8.588603 6.034715 7.569342 4.111979 25 Se 6.117140 8.801117 4.790942 8.718085 6.666388 26 H 3.729072 2.118827 8.055969 1.090765 7.353807 27 Se 6.063738 10.449540 4.847193 9.839012 5.162509 28 Se 6.748817 5.781373 4.906467 6.446027 5.383308 29 H 4.547779 3.491507 10.089099 2.169661 9.339488 30 Se 6.899469 6.767138 4.788912 7.449712 6.862639 31 Cd 4.172343 9.018292 6.052671 8.125781 5.718218 32 Cd 4.171442 6.981613 5.930215 6.658789 6.998723 33 Cd 4.905909 4.837473 5.635251 5.291824 6.986887 34 Cd 4.924148 3.341533 5.992387 3.815015 5.791698 35 Cd 7.011423 11.472646 5.403859 10.745254 4.525334 36 Cd 7.389462 7.254648 5.327131 7.527770 4.580039 37 Se 4.978848 9.896930 7.778801 8.717771 6.466779 38 Se 5.317475 4.214506 7.601139 3.981336 6.364908 39 Cd 7.242620 12.153806 8.188974 11.083837 6.889881 40 Se 8.950233 13.691548 8.066196 12.795188 7.000333 41 Cd 7.592875 6.302395 8.049567 6.451012 6.768900 42 Se 9.325227 8.267947 8.001551 8.623215 6.978992 43 Cd 7.470795 8.555991 5.338324 8.947938 7.705967 44 Se 5.322806 5.862271 7.585459 5.973275 8.816170 45 Se 9.343475 9.877309 8.015813 10.384685 10.356772 46 Cd 7.586499 8.037981 8.027270 8.403552 9.902691 6 7 8 9 10 6 C 0.000000 7 Cd 9.943110 0.000000 8 C 1.520790 11.103620 0.000000 9 Cd 8.423252 4.322743 9.225530 0.000000 10 O 2.453861 12.130889 1.235267 10.401692 0.000000 11 H 1.096428 10.341095 2.130625 8.859428 2.881931 12 Se 5.825981 6.659927 6.512707 6.807328 7.113788 13 O 3.713437 8.483511 4.135108 5.601911 5.358737 14 Se 6.870367 4.957018 8.268915 6.901774 9.038177 15 O 2.810753 9.840298 3.347048 7.487976 4.452800 16 Se 5.367939 4.937890 6.395873 3.315347 7.529111 17 O 2.417521 11.052862 1.390328 8.670789 2.300573 18 Se 10.351490 5.159539 11.083289 6.813070 11.812339 19 H 3.771153 10.129522 4.137191 7.463992 5.211808 20 Se 8.758504 6.648032 9.057183 5.108381 9.893507 21 H 3.288167 11.883775 1.977138 9.367842 2.416040 22 Cd 6.279184 6.892093 6.608001 5.547581 7.383861 23 S 2.824262 7.342487 4.248500 6.407167 5.248775 24 Cd 8.380500 5.666150 9.186360 7.238751 9.791812 25 Se 9.941532 2.697832 11.269797 5.176033 12.333581 26 H 2.184079 8.377807 2.816476 6.580931 3.894013 27 Se 10.926408 2.705718 12.124915 6.824760 12.987010 28 Se 7.915343 6.875294 8.287761 2.733502 9.430623 29 H 1.094275 9.876428 2.119096 8.799613 2.641136 30 Se 8.895171 5.271836 9.856341 2.749578 11.081044 31 Cd 8.963749 4.094516 10.204996 7.269468 10.936725 32 Cd 7.675954 4.055107 9.105409 5.674537 10.085971 33 Cd 6.617967 5.358190 7.777025 3.760363 8.960453 34 Cd 5.248660 7.207841 5.626614 3.999258 6.772118 35 Cd 11.795299 4.531913 12.772050 7.779210 13.532171 36 Cd 8.853860 7.654974 8.984588 4.460564 9.948363 37 Se 9.267655 6.440142 10.284116 9.060887 10.764579 38 Se 4.880932 8.785708 4.720701 6.317165 5.540349 39 Cd 11.764189 6.883781 12.741896 10.110111 13.256067 40 Se 13.666186 7.009876 14.625316 10.449358 15.242838 41 Cd 7.365830 9.888290 6.975352 6.835552 7.699371 42 Se 9.699813 10.318972 9.401193 6.989724 10.185119 43 Cd 10.274339 4.544835 11.477754 4.605569 12.648757 44 Se 6.860696 6.361721 8.262975 6.292037 9.289425 45 Se 11.529845 6.956117 12.786035 7.098756 13.923308 46 Cd 9.385920 6.734084 10.719461 6.860640 11.792549 11 12 13 14 15 11 H 0.000000 12 Se 6.719963 0.000000 13 O 4.045908 6.359903 0.000000 14 Se 7.097696 4.869785 7.365143 0.000000 15 O 2.518335 7.447718 2.271481 7.714845 0.000000 16 Se 5.819279 4.518886 3.605373 4.557405 5.061196 17 O 2.989707 6.799387 3.384405 8.809948 3.053997 18 Se 11.167248 4.829760 9.656610 6.783139 11.285101 19 H 3.458572 8.189372 2.376248 8.378201 0.984571 20 Se 9.672696 4.891516 7.085627 8.215724 9.154175 21 H 3.824922 7.406215 4.139833 9.726197 3.884240 22 Cd 7.252478 2.705388 5.448705 6.689522 7.186972 23 S 3.018120 4.854988 3.499007 4.397864 3.395881 24 Cd 9.179990 2.706830 8.554717 5.025345 9.786229 25 Se 10.054405 8.095182 8.552558 4.842657 9.435997 26 H 3.086957 4.337411 2.616967 6.208297 3.281048 27 Se 11.373873 6.746690 10.270091 4.853606 11.425632 28 Se 8.461072 7.163780 4.600836 8.594988 6.803839 29 H 1.761725 5.328398 4.578274 6.428034 3.837500 30 Se 9.001927 8.652339 6.007823 7.345787 7.320565 31 Cd 9.396460 5.037169 9.130594 2.705240 9.933452 32 Cd 7.707770 6.633367 7.073613 2.691450 7.519344 33 Cd 6.623672 7.130851 4.495730 5.374321 5.317396 34 Cd 5.879412 5.427130 2.324350 7.213356 4.561460 35 Cd 12.449632 6.574755 11.211996 6.596179 12.624695 36 Cd 9.649183 6.757457 6.210495 9.507059 8.469876 37 Se 9.873895 4.492490 10.129395 4.462238 10.892905 38 Se 5.851917 4.562609 3.789049 8.021870 5.463946 39 Cd 12.402325 6.534912 12.218317 6.520810 13.220214 40 Se 14.328021 8.239547 13.555883 8.240709 14.821616 41 Cd 8.274272 6.539950 5.516995 10.203129 7.444840 42 Se 10.544217 8.318545 7.258335 11.719912 9.373153 43 Cd 10.272488 9.527883 8.082417 6.873576 9.011336 44 Se 6.550062 7.994903 6.081521 4.692314 5.932677 45 Se 11.283538 11.694900 9.570705 8.371974 9.989869 46 Cd 9.045649 10.160360 7.997760 6.601600 8.041191 16 17 18 19 20 16 Se 0.000000 17 O 6.192098 0.000000 18 Se 6.706801 11.078316 0.000000 19 H 5.408674 3.607716 11.799880 0.000000 20 Se 5.451824 8.549777 4.384224 9.457661 0.000000 21 H 7.040457 0.984131 11.655408 4.308566 8.926108 22 Cd 4.194004 6.328372 5.038023 7.692251 2.685898 23 S 3.158480 4.642889 8.681370 4.181899 7.763181 24 Cd 5.831581 9.457272 2.691353 10.465103 5.161074 25 Se 5.361294 11.303991 7.700912 9.639655 8.794418 26 H 3.702450 2.794665 8.525389 4.042712 6.602550 27 Se 6.682425 12.321679 4.584425 11.892270 7.714623 28 Se 4.181846 7.393444 7.972339 6.639912 4.679881 29 H 5.607355 3.246438 10.006501 4.813808 8.810081 30 Se 4.332399 9.356231 9.124562 7.093305 7.812202 31 Cd 5.832186 10.639090 4.931304 10.566048 7.704008 32 Cd 4.170622 9.366421 7.813419 7.907829 8.663221 33 Cd 2.768541 7.553477 8.823366 5.336082 7.818617 34 Cd 2.843997 4.850648 7.860968 4.674704 4.877293 35 Cd 7.814842 12.910615 2.752953 13.139479 6.868804 36 Cd 5.597397 8.113222 6.916888 8.493007 2.766812 37 Se 7.298325 10.862849 4.741039 11.661608 7.891059 38 Se 4.675418 4.031016 7.785507 5.867143 4.625740 39 Cd 9.098879 13.205229 4.547784 13.922013 8.670408 40 Se 10.234539 14.915970 4.674514 15.421034 9.051822 41 Cd 6.430590 5.996613 8.476868 7.578369 4.357936 42 Se 7.735013 8.340391 8.960924 9.329733 4.588879 43 Cd 5.681693 11.248734 9.444216 8.927432 9.377168 44 Se 4.580773 8.449857 10.084363 6.133536 9.925444 45 Se 7.748228 12.634717 11.975860 9.804012 11.970094 46 Cd 6.377630 10.745518 11.345438 7.994872 11.319843 21 22 23 24 25 21 H 0.000000 22 Cd 6.780396 0.000000 23 S 5.614820 5.588623 0.000000 24 Cd 10.080565 4.285095 6.884980 0.000000 25 Se 12.223393 8.567849 7.137934 7.620043 0.000000 26 H 3.641536 4.222311 2.501719 6.874678 8.802922 27 Se 13.145715 7.755505 8.428096 4.902507 4.355456 28 Se 7.874717 5.101072 6.759020 8.259200 7.797055 29 H 4.010540 6.216527 2.927575 7.847065 9.962819 30 Se 10.137749 7.824489 6.693447 9.234594 4.631971 31 Cd 11.476741 6.826669 6.645147 3.694694 5.079235 32 Cd 10.327996 7.617555 4.861143 6.810039 2.694927 33 Cd 8.450190 6.928279 4.218558 8.152202 4.436426 34 Cd 5.442607 3.777293 4.466024 7.257432 7.921459 35 Cd 13.607466 7.369951 9.689672 4.073129 6.854253 36 Cd 8.403460 4.181392 8.063504 7.595698 9.314529 37 Se 11.569214 6.771893 7.611668 2.768235 7.811072 38 Se 4.309303 2.761741 5.232041 6.827122 9.915029 39 Cd 13.883062 8.306230 9.981832 4.043374 8.621548 40 Se 15.583333 9.422476 11.711196 5.545674 9.032030 41 Cd 5.969150 4.037373 7.688310 8.274846 11.312688 42 Se 8.315929 5.619575 9.644468 9.489687 11.930880 43 Cd 12.125439 9.351950 7.667864 9.556793 2.768041 44 Se 9.418777 8.620068 4.358985 8.929572 4.595572 45 Se 13.531429 11.720896 9.024280 11.861500 4.589945 46 Cd 11.682813 10.521942 6.918417 10.683179 4.316019 26 27 28 29 30 26 H 0.000000 27 Se 9.531485 0.000000 28 Se 5.988702 9.144673 0.000000 29 H 2.550054 10.592202 8.489034 0.000000 30 Se 7.544830 7.898700 4.473702 9.402766 0.000000 31 Cd 7.884384 2.689445 9.205571 8.457261 8.295531 32 Cd 6.902796 5.097111 7.775558 7.597630 5.264457 33 Cd 5.604156 7.504745 5.148778 7.047194 2.672928 34 Cd 3.303376 9.067143 2.704107 5.818278 5.388214 35 Cd 10.181911 2.753238 9.625055 11.386661 9.555236 36 Cd 6.727860 9.427519 2.741529 9.236226 6.888655 37 Se 8.283546 4.736296 10.482342 8.532997 10.533290 38 Se 2.982627 10.050441 4.865233 5.195979 8.088950 39 Cd 10.571465 4.552194 11.739580 11.083398 11.732625 40 Se 12.226954 4.679791 12.226902 13.101650 12.160902 41 Cd 5.542079 11.346761 4.680221 7.778369 8.882632 42 Se 7.774508 11.971505 4.694242 10.159059 9.152290 43 Cd 9.143329 6.865325 6.973704 10.583844 2.750974 44 Se 6.593538 7.851058 7.819000 7.083600 4.954586 45 Se 10.812930 8.915915 9.170665 11.889005 4.707313 46 Cd 8.968981 8.467399 8.732803 9.690803 4.721917 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.281945 0.000000 33 Cd 7.029967 3.569316 0.000000 34 Cd 8.333291 6.973286 4.595897 0.000000 35 Cd 4.086030 7.427388 9.319237 9.640081 0.000000 36 Cd 9.543903 9.317540 7.396326 3.958112 9.100781 37 Se 2.772879 6.748016 9.118403 9.282678 4.510754 38 Se 8.913102 8.648846 7.016598 2.785419 10.028090 39 Cd 4.050627 8.317547 10.800342 11.039033 3.319304 40 Se 5.551868 9.463202 11.769570 12.074836 2.676837 41 Cd 10.706906 10.551647 8.553190 4.002641 10.958812 42 Se 11.882408 11.721700 9.550241 5.420006 11.398966 43 Cd 7.599603 4.331303 3.734527 7.613737 9.066149 44 Se 6.909155 2.798180 2.723121 6.796761 10.084050 45 Se 9.461587 5.682900 5.260058 9.623824 11.367387 46 Cd 8.275886 4.062356 3.871593 8.460003 10.951336 36 37 38 39 40 36 Cd 0.000000 37 Se 10.206095 0.000000 38 Se 4.512271 9.011316 0.000000 39 Cd 11.174650 2.639556 10.860760 0.000000 40 Se 11.498259 5.011388 12.132469 2.548029 0.000000 41 Cd 3.320269 10.803359 2.641381 12.249571 13.107954 42 Se 2.687053 12.179049 5.009714 13.216538 13.614004 43 Cd 9.064102 10.220114 10.111952 11.158520 11.452746 44 Se 9.912042 9.086477 8.775327 10.944348 12.207656 45 Se 11.499570 12.159487 12.188509 13.185648 13.571150 46 Cd 11.051994 10.809289 10.806886 12.256447 13.106381 41 42 43 44 45 41 Cd 0.000000 42 Se 2.544233 0.000000 43 Cd 11.193506 11.539525 0.000000 44 Se 10.735552 12.034353 4.594756 0.000000 45 Se 13.408213 13.845948 2.681526 5.033542 0.000000 46 Cd 12.424089 13.312307 3.348624 2.651801 2.547275 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.178235 -0.204239 2.823525 2 6 0 4.693711 0.689978 3.415979 3 34 0 -0.491433 0.114078 -3.339762 4 6 0 3.570520 -0.009126 4.146938 5 48 0 -0.735020 -2.359895 -2.287806 6 6 0 3.824577 -0.221308 5.650529 7 48 0 -2.334218 1.523801 -1.957972 8 6 0 4.953221 -1.189940 5.967886 9 48 0 1.930540 1.029120 -2.461205 10 8 0 5.100681 -1.795395 7.034453 11 1 0 4.055294 0.735023 6.134631 12 34 0 -0.351911 -2.906324 2.602629 13 8 0 4.990033 0.521949 2.203952 14 34 0 -2.258592 1.557170 2.998357 15 8 0 5.367103 1.600797 4.166992 16 34 0 1.663285 0.729064 0.829702 17 8 0 5.845025 -1.322743 4.909556 18 34 0 -2.987564 -3.562703 -1.391001 19 1 0 6.078798 2.053140 3.658804 20 34 0 1.349787 -4.009057 -1.848789 21 1 0 6.553553 -1.974927 5.112428 22 48 0 1.561144 -3.463307 0.772571 23 16 0 2.013437 1.115429 3.944844 24 48 0 -2.684695 -3.134459 1.248745 25 34 0 -2.037821 4.075041 -1.132370 26 1 0 3.380884 -0.957593 3.642739 27 34 0 -4.741716 0.661011 -1.074538 28 34 0 4.267884 -0.372537 -2.250943 29 1 0 2.920528 -0.612539 6.127047 30 34 0 2.453521 3.716491 -2.206825 31 48 0 -4.110458 0.264068 1.509464 32 48 0 -1.357898 3.542871 1.420496 33 48 0 2.067692 3.437600 0.423366 34 48 0 4.097814 -0.685607 0.429590 35 48 0 -5.208961 -1.972155 -1.729092 36 48 0 3.773332 -3.022835 -2.748260 37 34 0 -4.772609 -2.121624 2.758018 38 34 0 4.124082 -3.138641 1.748867 39 48 0 -6.712871 -2.813859 1.107732 40 34 0 -7.628385 -3.017667 -1.261392 41 48 0 5.359227 -4.432664 -0.194536 42 34 0 5.795369 -4.790972 -2.675366 43 48 0 0.196580 5.289299 -2.225567 44 34 0 0.865617 4.989920 2.310349 45 34 0 0.387813 7.921936 -1.753089 46 48 0 0.595441 7.013078 0.617456 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0099373 0.0094397 0.0067026 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5421.5946786149 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20375 LenP2D= 51238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7544 S= 0.5022 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) = -1384.41520797 A.U. after 11 cycles Convg = 0.5692D-08 -V/T = 2.1930 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20375 LenP2D= 51238. 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 -0.000061343 0.000046554 0.000067162 2 6 0.000120344 -0.000285162 0.000106746 3 34 -0.000056824 -0.000063910 -0.000055292 4 6 -0.000297072 0.000202470 0.000192711 5 48 0.000126120 0.000015571 0.000017611 6 6 0.000048846 -0.000128793 -0.000091333 7 48 -0.000056613 0.000097981 0.000002620 8 6 0.000053475 -0.000058782 0.000011239 9 48 0.000234771 0.000125617 0.000190283 10 8 -0.000094987 0.000052220 0.000029891 11 1 -0.000042586 0.000030810 -0.000023865 12 34 0.000078660 0.000037221 -0.000065806 13 8 -0.000098604 0.000171685 -0.000184441 14 34 0.000008955 0.000085446 0.000028738 15 8 -0.000040101 0.000019518 -0.000052080 16 34 -0.000112447 0.000010643 -0.000015536 17 8 -0.000005610 0.000067009 0.000014026 18 34 -0.000012081 -0.000055952 -0.000053839 19 1 0.000092149 0.000076666 0.000007572 20 34 -0.000014239 -0.000009794 -0.000015855 21 1 0.000001811 0.000000525 0.000008691 22 48 -0.000023947 0.000071917 -0.000024907 23 16 0.000251455 -0.000117460 -0.000020946 24 48 0.000031107 -0.000011175 0.000138139 25 34 -0.000024004 -0.000037242 -0.000059566 26 1 0.000031161 -0.000057665 0.000016322 27 34 0.000024772 0.000008307 -0.000003797 28 34 -0.000007471 -0.000051271 0.000060559 29 1 0.000010137 0.000001190 -0.000026959 30 34 -0.000185473 0.000045967 -0.000052843 31 48 0.000032786 0.000055420 -0.000024837 32 48 0.000049719 -0.000011011 0.000034345 33 48 0.000049738 -0.000094310 -0.000089437 34 48 0.000270813 0.000085875 -0.000161967 35 48 -0.000000505 -0.000063586 0.000014121 36 48 -0.000119671 -0.000018623 -0.000018500 37 34 -0.000028794 0.000021564 -0.000068541 38 34 -0.000289452 -0.000116999 0.000135126 39 48 0.000003188 0.000032295 0.000010049 40 34 -0.000016523 0.000015300 -0.000006273 41 48 0.000079150 -0.000020736 -0.000038848 42 34 0.000031926 0.000015904 0.000008069 43 48 -0.000028209 -0.000164327 0.000007676 44 34 -0.000049075 -0.000071392 -0.000001922 45 34 -0.000024777 0.000006310 -0.000004289 46 48 0.000059328 0.000038207 0.000059984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297072 RMS 0.000089703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000468854 RMS 0.000053145 Search for a local minimum. Step number 43 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 DE= -1.64D-05 DEPred=-9.51D-06 R= 1.73D+00 SS= 1.41D+00 RLast= 3.48D-02 DXNew= 1.8413D+00 1.0455D-01 Trust test= 1.73D+00 RLast= 3.48D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 0 -1 1 1 ITU= 1 1 -1 1 0 -1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00147 0.00385 0.00557 0.00694 0.00754 Eigenvalues --- 0.00777 0.00923 0.01021 0.01111 0.01123 Eigenvalues --- 0.01284 0.01340 0.01425 0.01486 0.01522 Eigenvalues --- 0.01615 0.01768 0.01948 0.02132 0.02264 Eigenvalues --- 0.02375 0.02696 0.03177 0.03362 0.03714 Eigenvalues --- 0.04147 0.04288 0.04426 0.04565 0.04674 Eigenvalues --- 0.04910 0.05016 0.05142 0.05287 0.05323 Eigenvalues --- 0.05417 0.05540 0.05658 0.06176 0.06435 Eigenvalues --- 0.06451 0.06897 0.07112 0.07238 0.07443 Eigenvalues --- 0.07447 0.07583 0.07690 0.08034 0.08141 Eigenvalues --- 0.08232 0.08313 0.08386 0.08400 0.08582 Eigenvalues --- 0.08651 0.08768 0.08843 0.08902 0.08935 Eigenvalues --- 0.09030 0.09070 0.09111 0.09140 0.09257 Eigenvalues --- 0.09365 0.09402 0.09413 0.09463 0.09605 Eigenvalues --- 0.09678 0.09742 0.09763 0.09827 0.09923 Eigenvalues --- 0.10082 0.10156 0.10188 0.10237 0.10380 Eigenvalues --- 0.10507 0.10637 0.10874 0.11135 0.11307 Eigenvalues --- 0.11709 0.11759 0.11868 0.12031 0.12128 Eigenvalues --- 0.12441 0.12690 0.12951 0.13187 0.13431 Eigenvalues --- 0.13928 0.13937 0.14143 0.14340 0.14913 Eigenvalues --- 0.15062 0.15282 0.15636 0.16037 0.16192 Eigenvalues --- 0.16253 0.16805 0.17059 0.17662 0.17961 Eigenvalues --- 0.20643 0.21827 0.23082 0.24471 0.25228 Eigenvalues --- 0.26678 0.27245 0.28710 0.29459 0.29733 Eigenvalues --- 0.34741 0.37118 0.37284 0.37419 0.40414 Eigenvalues --- 0.41871 0.42842 0.55317 0.56208 0.70192 Eigenvalues --- 0.71355 1.91942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-2.54199148D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61134 -0.57868 -0.20066 0.14702 0.02099 Iteration 1 RMS(Cart)= 0.00337624 RMS(Int)= 0.00001053 Iteration 2 RMS(Cart)= 0.00001390 RMS(Int)= 0.00000424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000424 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.13374 0.00005 0.00080 -0.00008 0.00072 5.13445 R2 5.16176 0.00001 -0.00106 0.00006 -0.00100 5.16076 R3 5.42374 0.00004 0.00274 0.00069 0.00343 5.42717 R4 5.27850 0.00000 -0.00128 -0.00046 -0.00175 5.27675 R5 2.85631 -0.00003 0.00079 -0.00016 0.00062 2.85693 R6 2.37914 -0.00026 0.00030 -0.00032 -0.00002 2.37912 R7 2.56827 -0.00001 -0.00007 0.00000 -0.00007 2.56820 R8 5.10103 0.00005 0.00108 0.00048 0.00156 5.10259 R9 5.10314 0.00005 0.00024 0.00046 0.00071 5.10385 R10 5.16664 -0.00011 -0.00200 -0.00099 -0.00299 5.16365 R11 2.90941 0.00005 -0.00049 0.00028 -0.00021 2.90920 R12 3.64965 -0.00017 -0.00048 -0.00043 -0.00091 3.64874 R13 2.06125 0.00005 -0.00010 0.00012 0.00002 2.06126 R14 5.11448 -0.00005 -0.00019 -0.00025 -0.00044 5.11404 R15 5.09136 -0.00001 -0.00025 -0.00025 -0.00049 5.09087 R16 2.87388 -0.00009 0.00014 -0.00040 -0.00026 2.87361 R17 2.07195 0.00005 0.00006 0.00004 0.00010 2.07205 R18 2.06788 0.00000 0.00008 0.00007 0.00015 2.06803 R19 5.09816 0.00002 -0.00002 -0.00028 -0.00030 5.09786 R20 5.11307 0.00002 -0.00012 0.00013 0.00001 5.11307 R21 2.33432 -0.00006 0.00002 -0.00008 -0.00006 2.33426 R22 2.62734 -0.00005 0.00004 -0.00016 -0.00012 2.62722 R23 5.16557 0.00001 -0.00058 0.00020 -0.00037 5.16520 R24 5.19595 0.00016 0.00181 0.00086 0.00267 5.19862 R25 5.11244 0.00003 0.00092 -0.00051 0.00042 5.11286 R26 5.11517 0.00005 0.00082 0.00026 0.00108 5.11625 R27 5.11216 -0.00001 -0.00100 0.00016 -0.00084 5.11132 R28 5.08610 0.00008 -0.00080 0.00040 -0.00039 5.08571 R29 1.86057 -0.00011 0.00005 -0.00005 0.00000 1.86056 R30 5.23178 -0.00006 -0.00206 -0.00034 -0.00240 5.22938 R31 5.37437 0.00001 0.00057 -0.00046 0.00010 5.37447 R32 1.85974 0.00000 0.00002 -0.00001 0.00002 1.85975 R33 5.08592 -0.00006 -0.00036 -0.00037 -0.00074 5.08519 R34 5.20233 0.00002 0.00002 0.00011 0.00013 5.20246 R35 5.07561 0.00004 0.00043 0.00018 0.00062 5.07623 R36 5.22852 0.00001 -0.00048 0.00017 -0.00030 5.22821 R37 5.21893 0.00005 -0.00052 0.00003 -0.00048 5.21845 R38 5.23121 0.00005 0.00046 0.00029 0.00075 5.23196 R39 5.09267 0.00001 -0.00040 -0.00012 -0.00051 5.09216 R40 5.23084 0.00006 0.00059 0.00088 0.00148 5.23232 R41 5.08232 0.00000 -0.00021 0.00009 -0.00012 5.08220 R42 5.20286 0.00001 0.00006 0.00011 0.00017 5.20304 R43 5.11002 0.00009 0.00011 0.00012 0.00023 5.11025 R44 5.18074 -0.00006 -0.00075 -0.00040 -0.00114 5.17959 R45 5.05110 0.00000 0.00119 -0.00013 0.00105 5.05215 R46 5.19859 -0.00007 -0.00037 -0.00065 -0.00102 5.19757 R47 5.23998 -0.00001 -0.00014 0.00007 -0.00006 5.23992 R48 5.28779 0.00008 0.00035 0.00021 0.00056 5.28835 R49 5.14595 -0.00002 0.00057 0.00014 0.00071 5.14666 R50 5.26368 -0.00025 0.00004 -0.00139 -0.00136 5.26232 R51 6.27258 0.00004 0.00092 0.00083 0.00175 6.27433 R52 5.05849 0.00000 -0.00003 0.00005 0.00002 5.05851 R53 6.27440 0.00002 0.00030 0.00043 0.00074 6.27513 R54 5.07779 0.00001 -0.00054 0.00017 -0.00037 5.07742 R55 4.98804 0.00002 0.00013 0.00008 0.00020 4.98824 R56 4.99149 0.00001 0.00033 0.00012 0.00045 4.99194 R57 4.81508 -0.00001 0.00003 0.00006 0.00008 4.81516 R58 4.80790 -0.00001 0.00005 0.00010 0.00014 4.80805 R59 5.06735 0.00002 0.00005 -0.00010 -0.00006 5.06729 R60 6.32798 -0.00005 -0.00028 -0.00071 -0.00099 6.32699 R61 5.01118 -0.00001 -0.00063 -0.00013 -0.00076 5.01042 R62 4.81365 0.00001 0.00008 0.00023 0.00032 4.81397 A1 2.21169 0.00001 -0.00001 0.00039 0.00039 2.21208 A2 1.88385 0.00001 -0.00012 0.00007 -0.00004 1.88381 A3 2.15642 0.00000 -0.00021 -0.00024 -0.00045 2.15597 A4 1.90016 0.00001 -0.00086 -0.00020 -0.00107 1.89909 A5 1.84132 -0.00003 0.00063 -0.00009 0.00055 1.84187 A6 1.18296 0.00003 0.00020 -0.00030 -0.00011 1.18285 A7 2.18797 0.00019 0.00022 0.00013 0.00035 2.18832 A8 1.99427 -0.00021 -0.00013 -0.00020 -0.00033 1.99395 A9 2.09996 0.00003 -0.00012 0.00009 -0.00003 2.09993 A10 1.79000 0.00004 0.00029 0.00055 0.00085 1.79085 A11 1.83532 -0.00002 0.00003 0.00012 0.00016 1.83548 A12 1.83938 -0.00001 -0.00032 -0.00007 -0.00039 1.83898 A13 1.99699 -0.00028 -0.00062 -0.00011 -0.00073 1.99626 A14 1.85375 0.00014 0.00037 0.00024 0.00060 1.85435 A15 1.88372 0.00009 -0.00017 -0.00030 -0.00047 1.88324 A16 1.89176 0.00004 0.00051 -0.00037 0.00014 1.89190 A17 1.93937 0.00007 -0.00007 0.00036 0.00029 1.93966 A18 1.89418 -0.00004 0.00003 0.00020 0.00023 1.89441 A19 2.22882 -0.00002 -0.00032 -0.00041 -0.00072 2.22809 A20 2.15877 -0.00002 -0.00042 -0.00019 -0.00062 2.15815 A21 1.89441 0.00004 0.00067 0.00056 0.00123 1.89564 A22 1.99769 0.00001 0.00131 -0.00017 0.00114 1.99883 A23 1.92380 -0.00003 0.00015 0.00035 0.00050 1.92430 A24 1.91583 0.00004 0.00038 -0.00002 0.00036 1.91618 A25 1.88309 0.00001 -0.00119 0.00010 -0.00109 1.88200 A26 1.86977 -0.00004 -0.00032 -0.00006 -0.00038 1.86939 A27 1.86860 -0.00001 -0.00047 -0.00021 -0.00068 1.86791 A28 2.18374 -0.00005 -0.00045 -0.00044 -0.00090 2.18284 A29 2.22407 -0.00005 -0.00029 -0.00047 -0.00075 2.22332 A30 1.87485 0.00011 0.00075 0.00089 0.00164 1.87648 A31 2.19070 -0.00009 -0.00049 -0.00011 -0.00059 2.19011 A32 1.95846 -0.00001 0.00080 -0.00034 0.00046 1.95892 A33 2.13396 0.00010 -0.00032 0.00045 0.00013 2.13409 A34 2.22758 0.00006 0.00089 0.00070 0.00159 2.22917 A35 2.12390 0.00007 0.00100 0.00094 0.00194 2.12584 A36 1.90860 -0.00013 -0.00180 -0.00148 -0.00326 1.90533 A37 1.78705 -0.00003 -0.00058 -0.00084 -0.00141 1.78564 A38 1.75137 0.00000 0.00058 0.00006 0.00063 1.75200 A39 1.82732 0.00001 -0.00047 0.00004 -0.00043 1.82689 A40 1.74965 -0.00001 0.00030 -0.00046 -0.00017 1.74948 A41 1.75520 -0.00005 -0.00006 -0.00069 -0.00074 1.75446 A42 1.83287 0.00006 -0.00013 -0.00006 -0.00020 1.83268 A43 1.96150 -0.00006 0.00072 -0.00033 0.00039 1.96189 A44 2.11042 0.00006 0.00143 0.00096 0.00238 2.11280 A45 2.07741 0.00002 0.00057 0.00063 0.00122 2.07863 A46 1.91873 -0.00006 -0.00168 -0.00146 -0.00315 1.91558 A47 1.94785 0.00001 -0.00014 -0.00007 -0.00021 1.94764 A48 1.73212 0.00002 0.00051 0.00002 0.00053 1.73266 A49 1.95424 -0.00001 -0.00015 -0.00006 -0.00021 1.95403 A50 1.69041 -0.00003 -0.00034 -0.00040 -0.00074 1.68967 A51 1.66649 -0.00001 0.00011 0.00015 0.00026 1.66675 A52 1.98957 0.00002 0.00022 0.00025 0.00047 1.99004 A53 1.74764 0.00002 0.00061 0.00050 0.00110 1.74875 A54 2.27363 -0.00001 0.00045 -0.00003 0.00041 2.27404 A55 1.97457 0.00007 0.00083 0.00087 0.00171 1.97628 A56 2.02854 -0.00006 -0.00114 -0.00075 -0.00190 2.02665 A57 1.98177 0.00047 0.00165 0.00109 0.00274 1.98451 A58 2.21552 -0.00001 0.00041 0.00033 0.00073 2.21625 A59 1.92461 -0.00004 -0.00108 -0.00086 -0.00194 1.92267 A60 2.10377 0.00005 0.00054 0.00056 0.00110 2.10487 A61 1.70204 -0.00004 -0.00040 -0.00027 -0.00067 1.70137 A62 1.96347 0.00006 0.00055 0.00041 0.00097 1.96444 A63 1.83080 0.00005 0.00135 0.00098 0.00233 1.83313 A64 1.72331 0.00002 0.00018 0.00035 0.00053 1.72384 A65 1.95881 0.00000 -0.00009 -0.00008 -0.00017 1.95863 A66 1.69824 0.00000 0.00031 0.00031 0.00063 1.69886 A67 1.65273 0.00001 0.00035 -0.00004 0.00032 1.65305 A68 1.90446 -0.00002 -0.00050 -0.00040 -0.00090 1.90356 A69 1.62738 -0.00001 0.00000 -0.00040 -0.00040 1.62698 A70 1.53239 -0.00001 0.00020 -0.00007 0.00013 1.53252 A71 1.98462 -0.00005 -0.00074 -0.00064 -0.00137 1.98325 A72 1.51871 0.00004 0.00092 0.00040 0.00132 1.52002 A73 2.23817 -0.00004 0.00010 -0.00002 0.00008 2.23824 A74 1.90382 0.00001 0.00007 0.00012 0.00019 1.90401 A75 2.09850 0.00002 -0.00020 -0.00022 -0.00043 2.09808 A76 2.23522 0.00001 0.00085 0.00060 0.00146 2.23668 A77 2.04995 0.00005 0.00057 0.00060 0.00117 2.05112 A78 1.98189 -0.00005 -0.00128 -0.00098 -0.00226 1.97963 A79 1.84168 0.00004 0.00082 0.00081 0.00162 1.84330 A80 1.97307 -0.00003 -0.00108 -0.00057 -0.00164 1.97143 A81 2.32692 -0.00003 -0.00098 -0.00035 -0.00130 2.32562 A82 1.70692 -0.00001 0.00070 0.00069 0.00138 1.70830 A83 1.96006 0.00003 -0.00073 -0.00070 -0.00143 1.95863 A84 2.17837 -0.00001 -0.00026 0.00038 0.00012 2.17849 A85 1.96755 0.00003 0.00027 0.00032 0.00059 1.96815 A86 1.68518 0.00001 0.00025 0.00024 0.00049 1.68567 A87 2.07396 0.00001 0.00003 -0.00001 0.00002 2.07398 A88 1.68729 -0.00002 -0.00039 -0.00041 -0.00080 1.68649 A89 2.07761 -0.00004 -0.00037 -0.00038 -0.00075 2.07686 A90 2.03044 -0.00001 -0.00003 -0.00001 -0.00003 2.03040 A91 1.58779 0.00000 -0.00071 -0.00058 -0.00129 1.58650 A92 1.99960 -0.00004 -0.00024 -0.00051 -0.00075 1.99885 A93 1.75666 0.00002 0.00083 0.00058 0.00141 1.75807 A94 2.08916 0.00005 0.00033 0.00051 0.00084 2.08999 A95 1.45975 0.00001 0.00033 0.00029 0.00063 1.46038 A96 1.68866 -0.00003 -0.00025 -0.00016 -0.00041 1.68825 A97 1.69073 -0.00003 0.00001 -0.00012 -0.00011 1.69062 A98 1.49808 0.00002 0.00032 0.00013 0.00045 1.49853 A99 1.68733 0.00004 0.00044 0.00014 0.00058 1.68791 A100 1.65828 0.00006 0.00071 0.00048 0.00119 1.65947 A101 1.70599 0.00001 -0.00013 -0.00008 -0.00021 1.70579 A102 2.61875 0.00000 -0.00027 -0.00018 -0.00045 2.61830 A103 1.70573 -0.00004 -0.00056 -0.00035 -0.00092 1.70481 A104 2.61909 -0.00004 -0.00083 -0.00043 -0.00126 2.61783 A105 1.99189 -0.00003 -0.00067 -0.00042 -0.00109 1.99080 A106 2.00276 -0.00004 -0.00057 -0.00080 -0.00137 2.00138 A107 1.55746 -0.00004 -0.00138 -0.00129 -0.00267 1.55478 A108 2.09624 0.00004 0.00050 0.00067 0.00117 2.09741 A109 1.76278 0.00000 0.00040 0.00037 0.00077 1.76355 A110 1.40566 0.00002 0.00071 -0.00005 0.00065 1.40631 A111 1.68159 0.00000 -0.00003 -0.00023 -0.00026 1.68133 A112 1.60832 0.00001 0.00072 0.00042 0.00115 1.60946 A113 1.73291 0.00002 0.00039 0.00039 0.00078 1.73369 A114 2.63545 0.00004 0.00031 0.00036 0.00067 2.63611 D1 2.41723 0.00002 -0.00130 0.00050 -0.00079 2.41644 D2 0.53737 0.00001 -0.00082 0.00067 -0.00015 0.53722 D3 0.11816 -0.00001 0.00028 0.00032 0.00061 0.11877 D4 -1.76170 -0.00002 0.00076 0.00048 0.00125 -1.76045 D5 -1.18723 -0.00005 0.00017 0.00067 0.00083 -1.18639 D6 -3.06709 -0.00006 0.00064 0.00084 0.00147 -3.06562 D7 -0.55516 0.00001 0.00128 -0.00010 0.00118 -0.55398 D8 -2.43227 -0.00003 0.00135 0.00025 0.00161 -2.43066 D9 1.73779 0.00005 -0.00003 0.00019 0.00016 1.73795 D10 -0.13932 0.00000 0.00005 0.00055 0.00059 -0.13873 D11 2.98290 0.00007 0.00020 -0.00019 0.00000 2.98290 D12 1.10579 0.00003 0.00028 0.00016 0.00044 1.10622 D13 3.04304 0.00004 0.00006 0.00021 0.00026 3.04330 D14 -0.76363 0.00004 -0.00003 -0.00010 -0.00012 -0.76375 D15 0.58585 0.00001 0.00096 -0.00022 0.00074 0.58659 D16 3.06236 0.00001 0.00087 -0.00053 0.00036 3.06272 D17 -1.15115 0.00004 -0.00011 -0.00011 -0.00023 -1.15137 D18 1.32537 0.00004 -0.00020 -0.00042 -0.00061 1.32476 D19 0.25165 0.00008 0.00066 0.00003 0.00069 0.25234 D20 3.01271 0.00003 0.00175 0.00029 0.00204 3.01475 D21 -1.44774 0.00005 0.00062 0.00005 0.00066 -1.44708 D22 2.61966 0.00003 -0.00008 0.00160 0.00152 2.62119 D23 -1.57738 0.00000 0.00044 0.00124 0.00168 -1.57571 D24 0.45113 0.00007 0.00058 0.00144 0.00202 0.45315 D25 -0.56981 0.00001 -0.00074 0.00226 0.00151 -0.56830 D26 1.51633 -0.00002 -0.00023 0.00189 0.00167 1.51799 D27 -2.73835 0.00005 -0.00009 0.00210 0.00201 -2.73634 D28 -3.11967 -0.00001 0.00028 -0.00105 -0.00077 -3.12044 D29 -0.02331 -0.00002 -0.00034 -0.00043 -0.00077 -0.02408 D30 0.59748 0.00003 0.00001 0.00033 0.00035 0.59783 D31 -2.48559 0.00004 0.00166 0.00127 0.00293 -2.48267 D32 2.51733 0.00003 -0.00022 0.00050 0.00029 2.51762 D33 -0.56574 0.00004 0.00143 0.00144 0.00286 -0.56288 D34 2.48476 -0.00002 -0.00013 -0.00052 -0.00065 2.48411 D35 -0.61751 -0.00002 -0.00024 0.00010 -0.00014 -0.61765 D36 0.56796 -0.00001 -0.00017 -0.00083 -0.00100 0.56696 D37 -2.53430 -0.00001 -0.00028 -0.00021 -0.00050 -2.53480 D38 0.70456 -0.00001 -0.00053 -0.00075 -0.00128 0.70328 D39 -2.69158 -0.00004 -0.00016 -0.00008 -0.00024 -2.69182 D40 2.58868 0.00002 -0.00032 -0.00012 -0.00044 2.58824 D41 -0.80746 0.00000 0.00006 0.00054 0.00060 -0.80686 D42 -1.16505 0.00001 0.00279 0.00210 0.00489 -1.16016 D43 0.96117 0.00002 0.00228 0.00238 0.00466 0.96583 D44 3.01526 0.00002 0.00203 0.00231 0.00434 3.01960 D45 3.05344 -0.00001 0.00236 0.00213 0.00449 3.05793 D46 -1.10353 0.00000 0.00185 0.00240 0.00426 -1.09927 D47 0.95057 0.00000 0.00160 0.00234 0.00393 0.95450 D48 0.97355 -0.00003 0.00205 0.00190 0.00394 0.97749 D49 3.09976 -0.00002 0.00154 0.00217 0.00371 3.10348 D50 -1.12933 -0.00002 0.00128 0.00211 0.00339 -1.12594 D51 2.16923 0.00025 -0.00223 0.00097 -0.00126 2.16797 D52 -1.96036 0.00001 -0.00247 0.00077 -0.00170 -1.96206 D53 0.14778 0.00010 -0.00224 0.00110 -0.00114 0.14664 D54 -1.73547 0.00002 0.00047 0.00014 0.00061 -1.73485 D55 0.03262 -0.00001 0.00029 -0.00030 -0.00002 0.03261 D56 1.35477 0.00000 -0.00099 -0.00070 -0.00169 1.35308 D57 3.12286 -0.00002 -0.00118 -0.00114 -0.00232 3.12054 D58 1.73332 0.00000 -0.00059 -0.00053 -0.00112 1.73220 D59 -0.07591 -0.00002 -0.00137 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-0.00041 -0.00013 0.04669 D78 -1.79321 0.00001 0.00010 0.00072 0.00082 -1.79238 D79 -0.13378 0.00001 0.00016 0.00024 0.00041 -0.13337 D80 1.57748 0.00001 -0.00052 -0.00013 -0.00065 1.57683 D81 -3.04627 0.00000 -0.00045 -0.00061 -0.00107 -3.04734 D82 1.77639 0.00001 0.00032 -0.00056 -0.00025 1.77614 D83 0.27944 -0.00003 -0.00084 -0.00101 -0.00184 0.27760 D84 -1.57818 0.00001 0.00090 0.00022 0.00112 -1.57706 D85 -3.07512 -0.00003 -0.00025 -0.00023 -0.00047 -3.07560 D86 -1.77044 -0.00002 -0.00150 -0.00109 -0.00258 -1.77302 D87 1.24284 -0.00002 -0.00023 -0.00027 -0.00048 1.24236 D88 0.05069 -0.00002 -0.00120 -0.00129 -0.00249 0.04820 D89 3.06397 -0.00003 0.00007 -0.00047 -0.00039 3.06358 D90 1.74629 -0.00001 0.00011 0.00001 0.00012 1.74641 D91 -1.09553 0.00000 0.00058 -0.00017 0.00042 -1.09511 D92 -0.10141 0.00002 0.00066 0.00087 0.00153 -0.09988 D93 -2.94323 0.00002 0.00113 0.00070 0.00183 -2.94141 D94 -1.70359 0.00000 -0.00056 0.00011 -0.00045 -1.70404 D95 1.12347 -0.00002 -0.00072 -0.00039 -0.00110 1.12236 D96 0.11103 -0.00004 -0.00056 -0.00079 -0.00134 0.10969 D97 2.93808 -0.00006 -0.00071 -0.00128 -0.00200 2.93609 D98 1.76032 0.00002 0.00081 0.00037 0.00118 1.76150 D99 -1.17552 0.00001 0.00002 -0.00092 -0.00091 -1.17643 D100 -0.05016 0.00004 0.00054 0.00110 0.00165 -0.04851 D101 -2.98600 0.00002 -0.00025 -0.00019 -0.00044 -2.98644 D102 -2.52131 0.00004 0.00056 0.00003 0.00059 -2.52072 D103 0.15126 -0.00001 -0.00152 -0.00022 -0.00175 0.14951 D104 1.23166 0.00002 -0.00003 -0.00031 -0.00034 1.23132 D105 -2.37895 -0.00003 -0.00211 -0.00056 -0.00268 -2.38163 D106 2.51313 -0.00003 -0.00059 -0.00005 -0.00064 2.51249 D107 0.19596 -0.00003 -0.00033 -0.00058 -0.00092 0.19504 D108 -1.22668 0.00001 0.00034 0.00043 0.00077 -1.22591 D109 2.73933 0.00001 0.00060 -0.00010 0.00049 2.73982 D110 -0.51766 0.00000 0.00032 0.00000 0.00032 -0.51734 D111 2.29649 -0.00001 -0.00044 -0.00003 -0.00047 2.29602 D112 -2.50142 0.00002 0.00046 0.00015 0.00060 -2.50082 D113 0.31273 0.00000 -0.00031 0.00012 -0.00019 0.31254 D114 -0.73925 -0.00001 -0.00041 -0.00006 -0.00047 -0.73972 D115 -2.48593 0.00000 -0.00015 0.00022 0.00007 -2.48586 D116 2.99162 0.00001 -0.00017 0.00017 0.00000 2.99162 D117 1.05637 -0.00001 -0.00003 -0.00022 -0.00026 1.05612 D118 -0.69031 0.00001 0.00023 0.00006 0.00029 -0.69002 D119 -1.49594 0.00001 0.00020 0.00001 0.00021 -1.49573 D120 0.60494 -0.00001 0.00052 0.00063 0.00115 0.60609 D121 -2.40510 -0.00001 -0.00090 -0.00031 -0.00122 -2.40632 D122 2.62260 0.00002 0.00089 0.00102 0.00191 2.62451 D123 -0.38744 0.00001 -0.00054 0.00007 -0.00046 -0.38790 D124 0.74298 0.00001 0.00085 0.00054 0.00140 0.74437 D125 2.53010 0.00003 0.00142 0.00089 0.00231 2.53241 D126 -2.98280 0.00004 0.00107 0.00070 0.00177 -2.98103 D127 -1.01470 0.00001 0.00037 0.00007 0.00044 -1.01425 D128 0.77242 0.00003 0.00094 0.00042 0.00136 0.77379 D129 1.54272 0.00003 0.00059 0.00023 0.00082 1.54353 D130 -1.74721 0.00001 -0.00079 -0.00096 -0.00175 -1.74896 D131 2.88542 -0.00005 -0.00151 -0.00145 -0.00297 2.88246 D132 1.28533 0.00001 0.00039 -0.00022 0.00017 1.28550 D133 -0.36523 -0.00005 -0.00033 -0.00072 -0.00105 -0.36627 D134 1.55503 0.00000 -0.00021 0.00003 -0.00017 1.55485 D135 -3.04912 -0.00002 -0.00014 -0.00004 -0.00018 -3.04930 D136 -1.30898 0.00002 0.00023 -0.00011 0.00013 -1.30885 D137 0.37006 -0.00001 0.00030 -0.00018 0.00012 0.37018 D138 -0.61887 0.00004 0.00017 -0.00033 -0.00016 -0.61902 D139 2.32364 0.00006 0.00111 0.00107 0.00218 2.32582 D140 -2.63917 -0.00003 -0.00066 -0.00094 -0.00160 -2.64076 D141 0.30334 -0.00001 0.00028 0.00046 0.00074 0.30408 D142 -0.77080 -0.00003 -0.00113 -0.00119 -0.00232 -0.77312 D143 2.99458 -0.00001 -0.00028 -0.00066 -0.00095 2.99363 D144 -2.54613 -0.00001 -0.00088 -0.00098 -0.00186 -2.54799 D145 1.05966 -0.00003 -0.00070 -0.00085 -0.00154 1.05812 D146 -1.45814 -0.00001 0.00015 -0.00032 -0.00018 -1.45832 D147 -0.71567 -0.00001 -0.00045 -0.00064 -0.00109 -0.71676 D148 0.51445 -0.00002 -0.00010 -0.00025 -0.00034 0.51411 D149 -2.28191 0.00000 0.00002 0.00024 0.00027 -2.28164 D150 2.50290 -0.00002 -0.00008 -0.00019 -0.00027 2.50263 D151 -0.29346 0.00000 0.00004 0.00030 0.00034 -0.29312 D152 0.72356 0.00001 0.00027 0.00036 0.00063 0.72419 D153 2.46886 0.00002 0.00042 0.00051 0.00093 2.46979 D154 -3.00866 0.00001 0.00017 0.00027 0.00044 -3.00822 D155 -1.06683 0.00000 -0.00005 -0.00015 -0.00020 -1.06703 D156 0.67847 0.00000 0.00011 0.00000 0.00010 0.67857 D157 1.48413 0.00000 -0.00014 -0.00024 -0.00038 1.48375 D158 -0.01519 -0.00005 -0.00060 -0.00018 -0.00077 -0.01597 D159 2.15214 -0.00002 -0.00111 -0.00026 -0.00138 2.15076 D160 -1.92631 -0.00002 -0.00012 0.00026 0.00015 -1.92616 D161 0.24103 0.00000 -0.00063 0.00018 -0.00046 0.24057 D162 -0.62544 0.00000 -0.00031 -0.00003 -0.00034 -0.62578 D163 -2.30884 -0.00001 0.00007 0.00034 0.00041 -2.30843 D164 3.13174 0.00000 -0.00033 0.00017 -0.00016 3.13158 D165 1.05195 0.00001 0.00002 -0.00025 -0.00022 1.05172 D166 -0.63146 0.00000 0.00040 0.00012 0.00052 -0.63093 D167 -1.47406 0.00001 0.00000 -0.00005 -0.00005 -1.47410 D168 0.07492 0.00002 -0.00023 0.00012 -0.00013 0.07479 D169 -2.45806 0.00008 0.00229 0.00042 0.00271 -2.45534 D170 2.06266 -0.00003 -0.00104 -0.00054 -0.00160 2.06105 D171 -0.47032 0.00002 0.00148 -0.00024 0.00124 -0.46908 D172 0.55516 0.00003 0.00117 0.00110 0.00227 0.55742 D173 3.03667 -0.00002 -0.00018 -0.00005 -0.00023 3.03644 D174 2.19818 -0.00002 -0.00034 -0.00027 -0.00062 2.19756 D175 -0.95070 0.00003 0.00048 0.00095 0.00143 -0.94927 D176 1.53081 -0.00003 -0.00087 -0.00020 -0.00107 1.52975 D177 0.69232 -0.00002 -0.00104 -0.00041 -0.00145 0.69087 D178 -1.56534 -0.00002 -0.00051 -0.00037 -0.00088 -1.56622 D179 3.04111 0.00001 -0.00029 -0.00025 -0.00055 3.04057 D180 1.29115 -0.00005 -0.00059 -0.00079 -0.00138 1.28976 D181 -0.38559 -0.00001 -0.00037 -0.00067 -0.00105 -0.38663 D182 1.81211 0.00002 0.00036 0.00091 0.00126 1.81337 D183 -2.88055 0.00003 0.00118 0.00137 0.00254 -2.87801 D184 -1.15311 0.00000 -0.00054 -0.00035 -0.00089 -1.15401 D185 0.43741 0.00001 0.00028 0.00011 0.00039 0.43780 D186 -0.97284 0.00004 0.00147 0.00082 0.00229 -0.97055 D187 -2.64975 0.00004 0.00161 0.00113 0.00273 -2.64702 D188 1.52692 0.00000 -0.00076 0.00086 0.00010 1.52702 D189 -0.15000 0.00000 -0.00062 0.00116 0.00054 -0.14946 D190 0.77594 -0.00003 -0.00008 -0.00001 -0.00009 0.77585 D191 2.45760 0.00000 0.00034 0.00011 0.00046 2.45805 D192 -1.27721 -0.00004 -0.00016 -0.00063 -0.00079 -1.27799 D193 0.40445 0.00000 0.00026 -0.00051 -0.00024 0.40421 D194 0.99769 0.00001 0.00004 -0.00004 0.00000 0.99770 D195 -0.99016 -0.00002 -0.00021 -0.00034 -0.00055 -0.99071 D196 -1.06913 -0.00003 -0.00066 -0.00056 -0.00122 -1.07035 D197 0.97366 -0.00003 -0.00075 -0.00063 -0.00137 0.97228 D198 -0.73378 0.00002 0.00008 0.00034 0.00042 -0.73336 D199 -0.73733 -0.00001 0.00027 0.00072 0.00099 -0.73634 D200 0.73873 0.00002 0.00039 0.00060 0.00099 0.73973 D201 0.73518 -0.00001 0.00058 0.00099 0.00157 0.73675 D202 0.80680 0.00005 0.00086 0.00093 0.00178 0.80859 D203 0.91330 0.00001 0.00237 0.00155 0.00392 0.91722 D204 -0.70079 0.00002 0.00042 0.00073 0.00115 -0.69964 D205 -0.59429 -0.00003 0.00193 0.00136 0.00329 -0.59101 D206 1.03663 0.00001 0.00041 0.00066 0.00107 1.03770 D207 -0.96085 0.00004 0.00136 0.00133 0.00268 -0.95817 D208 -0.84815 -0.00004 -0.00109 -0.00107 -0.00215 -0.85030 D209 -0.96867 -0.00003 -0.00286 -0.00245 -0.00531 -0.97399 D210 0.56060 -0.00001 -0.00030 -0.00107 -0.00138 0.55922 D211 0.44007 0.00000 -0.00207 -0.00246 -0.00454 0.43553 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000053 0.000300 YES Maximum Displacement 0.031095 0.001800 NO RMS Displacement 0.003374 0.001200 NO Predicted change in Energy=-5.400493D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.055473 1.907423 -4.051084 2 6 0 -5.284868 -1.899459 -7.034106 3 34 0 -4.784893 -0.867434 1.426273 4 6 0 -4.448945 -0.640837 -7.086170 5 48 0 -2.230011 -0.389012 0.695081 6 6 0 -4.153040 -0.132977 -8.509028 7 48 0 -5.946680 1.552349 1.127205 8 6 0 -3.263147 -1.049432 -9.333999 9 48 0 -5.820907 -2.419686 -0.569637 10 8 0 -2.607149 -0.710714 -10.324324 11 1 0 -5.088487 0.013533 -9.061970 12 34 0 -1.370407 1.668137 -3.711316 13 8 0 -5.227937 -2.775566 -6.131766 14 34 0 -5.633894 3.964322 -3.193255 15 8 0 -6.189795 -2.010469 -8.041950 16 34 0 -5.269821 -0.577089 -3.276130 17 8 0 -3.270185 -2.356266 -8.859682 18 34 0 -0.795762 1.873257 1.080800 19 1 0 -6.731753 -2.829404 -7.971229 20 34 0 -0.724901 -2.133826 -0.700539 21 1 0 -2.667450 -2.933925 -9.380789 22 48 0 -1.099581 -0.949348 -3.082228 23 16 0 -5.456487 0.715826 -6.152131 24 48 0 -1.057732 2.974357 -1.360560 25 34 0 -8.448080 1.967519 0.206297 26 1 0 -3.526140 -0.828210 -6.535616 27 34 0 -4.838201 3.975990 1.594297 28 34 0 -4.597497 -4.470830 -1.898934 29 1 0 -3.654694 0.840038 -8.458966 30 34 0 -8.516569 -2.469586 -1.116329 31 48 0 -4.309764 4.681673 -0.946480 32 48 0 -7.788055 2.602918 -2.327831 33 48 0 -8.021724 -0.854951 -3.188912 34 48 0 -4.083380 -3.019507 -4.122041 35 48 0 -2.230055 3.779813 2.454475 36 48 0 -1.958707 -4.566399 -1.163870 37 34 0 -1.796791 5.628079 -1.637827 38 34 0 -1.553520 -2.636301 -5.220905 39 48 0 -1.075771 6.404213 0.779934 40 34 0 -0.970228 5.988326 3.291620 41 48 0 -0.497021 -4.800915 -4.136284 42 34 0 -0.352085 -6.451398 -2.205375 43 48 0 -9.907276 -0.376706 0.002011 44 34 0 -9.339057 1.281505 -4.246092 45 34 0 -12.506294 -0.031870 -0.560678 46 48 0 -11.448786 0.880839 -2.690960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.990208 0.000000 3 Se 6.183311 8.537743 0.000000 4 C 3.982486 1.511822 8.522083 0.000000 5 Cd 5.579607 8.447126 2.700176 8.095366 0.000000 6 C 4.903674 2.564544 9.982428 1.539483 9.406339 7 Cd 5.524258 8.885942 2.700841 8.632080 4.215358 8 C 6.105732 3.177957 10.868867 2.574063 10.103760 9 Cd 5.827616 6.507483 2.732484 6.892880 4.314821 10 O 6.950239 4.405546 11.951722 3.725955 11.030549 11 H 5.455540 2.794698 10.529555 2.177384 10.175116 12 Se 2.717035 6.252334 6.669532 5.118437 4.938332 13 O 5.256833 1.258976 7.807767 2.464707 7.828732 14 Se 2.730955 7.018395 6.738449 6.145436 6.757003 15 O 5.986002 1.359031 9.639893 2.412460 9.728552 16 Se 2.871932 3.983876 4.736249 3.897987 5.004632 17 O 6.474437 2.756874 10.502944 2.734505 9.810482 18 Se 6.079730 10.011850 4.852206 9.293320 2.706235 19 H 6.705784 1.958691 9.795542 3.283955 10.066088 20 Se 6.216957 7.807835 4.755062 7.541472 2.693973 21 H 7.332872 3.664413 11.204755 3.700980 10.401495 22 Cd 4.223402 5.834096 5.823643 5.229242 3.982451 23 S 2.792336 2.765329 7.771098 1.930829 7.649518 24 Cd 4.166980 8.591384 6.034694 7.573147 4.112439 25 Se 6.117508 8.796753 4.790014 8.716461 6.667573 26 H 3.733200 2.118771 8.060873 1.090774 7.359065 27 Se 6.063164 10.448432 4.846630 9.839569 5.163766 28 Se 6.753344 5.783979 4.906790 6.449676 5.384714 29 H 4.552951 3.491781 10.095086 2.169884 9.345420 30 Se 6.904518 6.766758 4.791359 7.451770 6.865188 31 Cd 4.171294 9.017833 6.053783 8.126763 5.721183 32 Cd 4.169590 6.977561 5.929217 6.656830 6.998677 33 Cd 4.909705 4.833931 5.637124 5.291429 6.989023 34 Cd 4.927520 3.343382 5.992272 3.818084 5.793026 35 Cd 7.011440 11.472540 5.401972 10.746605 4.524883 36 Cd 7.392077 7.255038 5.327148 7.528941 4.580378 37 Se 4.976820 9.896986 7.778763 8.718812 6.468039 38 Se 5.317300 4.213502 7.599713 3.980524 6.364499 39 Cd 7.241442 12.154287 8.188540 11.085424 6.891108 40 Se 8.949180 13.691380 8.064282 12.796320 6.999965 41 Cd 7.594185 6.303912 8.049855 6.451805 6.768326 42 Se 9.326930 8.268564 8.001207 8.623749 6.977949 43 Cd 7.475856 8.555253 5.339302 8.950165 7.708495 44 Se 5.324102 5.859010 7.585122 5.972825 8.817276 45 Se 9.346666 9.876343 8.016618 10.386229 10.358883 46 Cd 7.587153 8.036595 8.025929 8.404234 9.902707 6 7 8 9 10 6 C 0.000000 7 Cd 9.945575 0.000000 8 C 1.520650 11.108888 0.000000 9 Cd 8.428805 4.321129 9.232214 0.000000 10 O 2.453336 12.141311 1.235236 10.411665 0.000000 11 H 1.096481 10.340394 2.129732 8.864352 2.876649 12 Se 5.831389 6.660853 6.525505 6.810830 7.135849 13 O 3.713496 8.481752 4.134517 5.604958 5.358142 14 Se 6.873008 4.958006 8.274473 6.904629 9.048165 15 O 2.809182 9.840030 3.340396 7.492597 4.442290 16 Se 5.369139 4.937814 6.399032 3.320236 7.535563 17 O 2.417727 11.053452 1.390266 8.673815 2.300573 18 Se 10.356693 5.161113 11.094959 6.812150 11.833633 19 H 3.769576 10.129047 4.129971 7.468673 5.199832 20 Se 8.759453 6.647970 9.063952 5.105696 9.908851 21 H 3.288199 11.886881 1.976956 9.372574 2.415898 22 Cd 6.280146 6.890006 6.616319 5.546705 7.401193 23 S 2.823898 7.343623 4.248665 6.413150 5.249851 24 Cd 8.386719 5.666824 9.199481 7.239413 9.814759 25 Se 9.940641 2.697673 11.269551 5.172203 12.336264 26 H 2.184195 8.381223 2.819406 6.587235 3.900341 27 Se 10.928414 2.705722 12.131088 6.822975 12.999858 28 Se 7.918828 6.874336 8.292565 2.733305 9.438599 29 H 1.094355 9.882068 2.118747 8.806805 2.642298 30 Se 8.896747 5.273873 9.856235 2.750991 11.081608 31 Cd 8.966468 4.095404 10.212318 7.270136 10.950831 32 Cd 7.675002 4.053594 9.104990 5.673400 10.087906 33 Cd 6.617522 5.360016 7.774572 3.761993 8.958378 34 Cd 5.251910 7.206132 5.631916 3.999795 6.780715 35 Cd 11.798567 4.531726 12.781119 7.776456 13.550082 36 Cd 8.855601 7.654543 8.990084 4.458483 9.959955 37 Se 9.271197 6.440385 10.294194 9.060964 10.783887 38 Se 4.882201 8.783117 4.728479 6.315997 5.555439 39 Cd 11.768146 6.883817 12.752767 10.109345 13.276741 40 Se 13.669526 7.009113 14.635360 10.446677 15.262719 41 Cd 7.367293 9.887723 6.981498 6.836300 7.711953 42 Se 9.700811 10.318214 9.405998 6.988445 10.195985 43 Cd 10.276595 4.546827 11.478592 4.604233 12.650558 44 Se 6.860623 6.360338 8.260554 6.292259 9.286142 45 Se 11.530973 6.956093 12.784458 7.099024 13.920585 46 Cd 9.386461 6.730712 10.717304 6.860503 11.788802 11 12 13 14 15 11 H 0.000000 12 Se 6.722450 0.000000 13 O 4.047791 6.362831 0.000000 14 Se 7.095634 4.870130 7.363813 0.000000 15 O 2.519901 7.450707 2.271420 7.714726 0.000000 16 Se 5.818733 4.520604 3.604124 4.556735 5.061024 17 O 2.993842 6.805193 3.383804 8.811660 3.051620 18 Se 11.169684 4.830803 9.657993 6.785839 11.287315 19 H 3.460105 8.192604 2.376549 8.377890 0.984568 20 Se 9.672929 4.892482 7.084306 8.215792 9.152955 21 H 3.827606 7.416483 4.139724 9.729911 3.879713 22 Cd 7.252298 2.705610 5.447759 6.687037 7.185757 23 S 3.015925 4.853919 3.498924 4.397630 3.397328 24 Cd 9.182874 2.707402 8.556672 5.027927 9.789154 25 Se 10.050160 8.095108 8.546183 4.843947 9.431746 26 H 3.087381 4.342304 2.617518 6.211471 3.280524 27 Se 11.371884 6.745465 10.267787 4.853237 11.424611 28 Se 8.465203 7.168386 4.603069 8.596579 6.806279 29 H 1.761388 5.333282 4.578596 6.434757 3.837450 30 Se 9.002824 8.655769 6.005275 7.349735 7.320443 31 Cd 9.394633 5.036420 9.129110 2.704794 9.933025 32 Cd 7.703325 6.631293 7.067688 2.691243 7.515912 33 Cd 6.622006 7.132945 4.489366 5.378397 5.314430 34 Cd 5.883236 5.431660 2.325621 7.213917 4.562985 35 Cd 12.449257 6.573823 11.210880 6.596742 12.624652 36 Cd 9.651491 6.760549 6.210873 9.507817 8.470116 37 Se 9.873009 4.490245 10.128648 4.462152 10.893057 38 Se 5.854177 4.565148 3.788193 8.020538 5.463058 39 Cd 12.401845 6.533647 12.218037 6.520413 13.220656 40 Se 14.327226 8.238039 13.554856 8.240144 14.821418 41 Cd 8.277853 6.541563 5.519561 10.203242 7.446375 42 Se 10.547120 8.320558 7.259630 11.720095 9.373704 43 Cd 10.272720 9.531438 8.079231 6.878666 9.010780 44 Se 6.547349 7.995927 6.075928 4.694061 5.929880 45 Se 11.282637 11.697202 9.567621 8.374360 9.989117 46 Cd 9.044081 10.160447 7.994211 6.600995 8.040507 16 17 18 19 20 16 Se 0.000000 17 O 6.191935 0.000000 18 Se 6.708520 11.082635 0.000000 19 H 5.408708 3.604949 11.802128 0.000000 20 Se 5.450999 8.549828 4.385761 9.456692 0.000000 21 H 7.042291 0.984140 11.664349 4.303061 8.930867 22 Cd 4.191310 6.330080 5.038869 7.691444 2.686227 23 S 3.158774 4.642035 8.682010 4.183786 7.760688 24 Cd 5.832998 9.462944 2.690964 10.468003 5.161389 25 Se 5.357580 11.300341 7.702701 9.634739 8.791523 26 H 3.705095 2.793161 8.530104 4.042488 6.603006 27 Se 6.681159 12.322411 4.585464 11.891098 7.714619 28 Se 4.184484 7.394940 7.973671 6.642446 4.679181 29 H 5.610586 3.244191 10.012401 4.813624 8.810263 30 Se 4.334473 9.353977 9.126802 7.092580 7.809974 31 Cd 5.831257 10.641056 4.934093 10.565482 7.704723 32 Cd 4.165719 9.363212 7.813023 7.904039 8.658692 33 Cd 2.767271 7.549087 8.825423 5.332265 7.814803 34 Cd 2.844048 4.852465 7.862386 4.676138 4.875498 35 Cd 7.814257 12.912919 2.753023 13.139343 6.869551 36 Cd 5.598188 8.113580 6.918103 8.493483 2.766652 37 Se 7.297266 10.866272 4.742539 11.661683 7.891428 38 Se 4.672622 4.033120 7.785999 5.866487 4.623072 39 Cd 9.098368 13.209226 4.549559 13.922380 8.672544 40 Se 10.233598 14.918987 4.674608 15.420743 9.053556 41 Cd 6.431189 5.998103 8.476543 7.580603 4.355415 42 Se 7.735512 8.340577 8.960785 9.330814 4.587477 43 Cd 5.682636 11.247188 9.447000 8.925930 9.375343 44 Se 4.577541 8.446881 10.085328 6.129784 9.921648 45 Se 7.748386 12.632577 11.977500 9.802438 11.968249 46 Cd 6.375546 10.743440 11.344513 7.993594 11.315992 21 22 23 24 25 21 H 0.000000 22 Cd 6.787388 0.000000 23 S 5.614591 5.583882 0.000000 24 Cd 10.090741 4.285014 6.885431 0.000000 25 Se 12.220968 8.562882 7.137646 7.621418 0.000000 26 H 3.642306 4.222411 2.501469 6.879953 8.803124 27 Se 13.149585 7.752813 8.427224 4.901672 4.357949 28 Se 7.878153 5.102591 6.762318 8.261391 7.791748 29 H 4.008391 6.216094 2.929740 7.854101 9.966673 30 Se 10.135536 7.822250 6.698526 9.237446 4.630543 31 Cd 11.481816 6.824594 6.643924 3.696228 5.081455 32 Cd 10.325765 7.610742 4.860309 6.809612 2.694656 33 Cd 8.445692 6.923609 4.222375 8.154978 4.435715 34 Cd 5.446706 3.777543 4.467594 7.259940 7.915526 35 Cd 13.613929 7.368718 9.688733 4.071559 6.855840 36 Cd 8.407440 4.183450 8.063443 7.596936 9.310285 37 Se 11.576676 6.770151 7.609373 2.768633 7.812819 38 Se 4.316718 2.761487 5.228488 6.828437 9.908817 39 Cd 13.891528 8.306125 9.980078 4.043013 8.623471 40 Se 15.590929 9.421995 11.709408 5.543866 9.033514 41 Cd 5.975052 4.038402 7.687287 8.274896 11.308805 42 Se 8.319862 5.621403 9.643698 9.489810 11.926419 43 Cd 12.124000 9.349649 7.673110 9.560369 2.768823 44 Se 9.415163 8.615118 4.362033 8.931539 4.592192 45 Se 13.528456 11.718066 9.029019 11.863675 4.588563 46 Cd 11.679816 10.517068 6.922036 10.683014 4.310361 26 27 28 29 30 26 H 0.000000 27 Se 9.534009 0.000000 28 Se 5.992938 9.143815 0.000000 29 H 2.549285 10.597310 8.492833 0.000000 30 Se 7.547659 7.900843 4.469516 9.407750 0.000000 31 Cd 7.887415 2.689383 9.206425 8.463140 8.298588 32 Cd 6.902319 5.096082 7.771841 7.601529 5.265810 33 Cd 5.604590 7.506790 5.144313 7.051058 2.673483 34 Cd 3.307211 9.065497 2.704229 5.821407 5.384225 35 Cd 10.185060 2.753328 9.624451 11.391886 9.556458 36 Cd 6.729529 9.427161 2.740923 9.237118 6.885088 37 Se 8.286294 4.735630 10.483325 8.538448 10.535632 38 Se 2.981424 10.047810 4.864852 5.194699 8.084515 39 Cd 10.574948 4.551410 11.740760 11.089102 11.734803 40 Se 12.229981 4.678848 12.226728 13.106774 12.161972 41 Cd 5.542089 11.345460 4.682797 7.776685 8.880787 42 Se 7.774693 11.970512 4.694686 10.157739 9.148751 43 Cd 9.146765 6.868541 6.969161 10.590722 2.750436 44 Se 6.594151 7.850357 7.815427 7.089089 4.954047 45 Se 10.815600 8.916642 9.167572 11.895126 4.708409 46 Cd 8.970538 8.464232 8.729710 9.696362 4.722574 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.281105 0.000000 33 Cd 7.032877 3.571123 0.000000 34 Cd 8.333283 6.968175 4.589835 0.000000 35 Cd 4.087179 7.426095 9.320531 9.639301 0.000000 36 Cd 9.544713 9.313173 7.391604 3.957005 9.100841 37 Se 2.772846 6.747070 9.120600 9.283348 4.511179 38 Se 8.911808 8.642263 7.009984 2.784698 10.026748 39 Cd 4.050476 8.316418 10.802476 11.039999 3.320231 40 Se 5.551697 9.461606 11.770784 12.074566 2.676846 41 Cd 10.706603 10.547342 8.549229 4.004447 10.957665 42 Se 11.882479 11.717051 9.545205 5.419784 11.398186 43 Cd 7.603879 4.335599 3.737112 7.609859 9.068129 44 Se 6.909586 2.798476 2.723498 6.792365 10.083504 45 Se 9.463057 5.685659 5.262741 9.620538 11.367549 46 Cd 8.273765 4.061819 3.873716 8.456352 10.948267 36 37 38 39 40 36 Cd 0.000000 37 Se 10.206774 0.000000 38 Se 4.510985 9.010972 0.000000 39 Cd 11.176416 2.639663 10.861363 0.000000 40 Se 11.499161 5.011230 12.132086 2.548071 0.000000 41 Cd 3.320658 10.802575 2.641619 12.249860 13.107457 42 Se 2.686855 12.178795 5.009175 13.217508 13.614176 43 Cd 9.060494 10.223819 10.107911 11.161609 11.454519 44 Se 9.907958 9.087439 8.770066 10.944633 12.206907 45 Se 11.496842 12.160951 12.184582 13.186253 13.570696 46 Cd 11.048348 10.807700 10.802185 12.253743 13.102590 41 42 43 44 45 41 Cd 0.000000 42 Se 2.544309 0.000000 43 Cd 11.191605 11.535862 0.000000 44 Se 10.732637 12.030294 4.595532 0.000000 45 Se 13.407140 13.843416 2.681496 5.033748 0.000000 46 Cd 12.422257 13.309180 3.348099 2.651401 2.547443 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.181705 -0.204992 2.826690 2 6 0 4.695809 0.668546 3.417427 3 34 0 -0.492481 0.115789 -3.340469 4 6 0 3.570485 -0.026791 4.149382 5 48 0 -0.746838 -2.358420 -2.289499 6 6 0 3.825593 -0.238689 5.652720 7 48 0 -2.327143 1.535352 -1.957213 8 6 0 4.955644 -1.205121 5.971104 9 48 0 1.932965 1.018839 -2.464012 10 8 0 5.108727 -1.801559 7.041915 11 1 0 4.055219 0.717737 6.137273 12 34 0 -0.368712 -2.906400 2.603747 13 8 0 4.990335 0.500536 2.204971 14 34 0 -2.252294 1.567208 3.000126 15 8 0 5.373421 1.576023 4.168621 16 34 0 1.665282 0.721225 0.832007 17 8 0 5.841396 -1.347201 4.908985 18 34 0 -3.005183 -3.549793 -1.392717 19 1 0 6.086915 2.025795 3.660678 20 34 0 1.332144 -4.013808 -1.847894 21 1 0 6.550795 -1.997910 5.113587 22 48 0 1.543420 -3.467908 0.773779 23 16 0 2.016630 1.101530 3.948059 24 48 0 -2.701463 -3.123680 1.246880 25 34 0 -2.014002 4.084404 -1.131553 26 1 0 3.378249 -0.974974 3.645614 27 34 0 -4.738342 0.683478 -1.073264 28 34 0 4.265286 -0.390583 -2.252433 29 1 0 2.922373 -0.631001 6.130108 30 34 0 2.473743 3.703915 -2.207336 31 48 0 -4.109763 0.283534 1.510864 32 48 0 -1.339187 3.546004 1.421078 33 48 0 2.087624 3.425382 0.423414 34 48 0 4.093816 -0.702784 0.428236 35 48 0 -5.218074 -1.947074 -1.729671 36 48 0 3.759482 -3.038380 -2.748412 37 34 0 -4.783216 -2.099747 2.757903 38 34 0 4.108523 -3.155085 1.747535 39 48 0 -6.727515 -2.780959 1.107608 40 34 0 -7.643052 -2.979672 -1.261985 41 48 0 5.336931 -4.458118 -0.194441 42 34 0 5.772369 -4.816624 -2.675444 43 48 0 0.225550 5.288248 -2.227703 44 34 0 0.891161 4.984152 2.309190 45 34 0 0.426900 7.919783 -1.753464 46 48 0 0.627064 7.007987 0.616774 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0099386 0.0094366 0.0067037 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5421.2411065192 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20372 LenP2D= 51235. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7544 S= 0.5022 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) = -1384.41521891 A.U. after 10 cycles Convg = 0.8653D-08 -V/T = 2.1930 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20372 LenP2D= 51235. 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 0.000007632 -0.000034449 0.000071511 2 6 0.000139793 -0.000212137 0.000214222 3 34 0.000015244 -0.000010709 -0.000001131 4 6 -0.000241955 -0.000036977 0.000172999 5 48 0.000043932 -0.000000903 -0.000002844 6 6 -0.000010406 -0.000013341 -0.000175293 7 48 -0.000067703 0.000083511 -0.000003135 8 6 0.000035093 -0.000080235 0.000055064 9 48 0.000075961 0.000084484 0.000074137 10 8 -0.000022971 0.000035817 -0.000017156 11 1 -0.000047736 0.000030908 0.000043412 12 34 0.000040000 -0.000014720 -0.000013950 13 8 -0.000047209 0.000190851 -0.000152587 14 34 -0.000019887 0.000101531 -0.000000476 15 8 -0.000097614 0.000025854 -0.000136694 16 34 -0.000015327 0.000017907 0.000004672 17 8 0.000044140 0.000053407 -0.000016005 18 34 -0.000002119 -0.000042198 -0.000014199 19 1 0.000099397 0.000083982 0.000041736 20 34 0.000004281 0.000045494 0.000000876 21 1 -0.000003940 -0.000017781 0.000019427 22 48 -0.000014898 0.000083365 -0.000012916 23 16 0.000132030 -0.000077507 -0.000004885 24 48 -0.000014391 0.000000577 0.000045887 25 34 0.000009783 -0.000011604 0.000003739 26 1 0.000051388 -0.000044055 -0.000002974 27 34 0.000018368 -0.000007860 0.000006586 28 34 -0.000023495 -0.000046291 0.000031308 29 1 -0.000012023 -0.000004150 0.000038479 30 34 -0.000043042 0.000057207 -0.000050174 31 48 0.000074913 0.000048781 -0.000000655 32 48 -0.000016167 -0.000066749 -0.000005540 33 48 -0.000069651 -0.000038474 0.000000415 34 48 0.000231288 0.000130853 -0.000216766 35 48 0.000003490 -0.000037831 0.000005203 36 48 -0.000102128 -0.000031778 -0.000023444 37 34 -0.000005996 0.000009328 -0.000032494 38 34 -0.000222410 -0.000117950 0.000084050 39 48 -0.000010088 0.000018391 0.000009428 40 34 -0.000008999 0.000015344 -0.000004713 41 48 0.000041503 -0.000001774 -0.000023384 42 34 0.000056848 -0.000004363 -0.000004346 43 48 -0.000025539 -0.000134273 -0.000049469 44 34 -0.000008709 -0.000049796 -0.000036411 45 34 -0.000006868 0.000015663 0.000005479 46 48 0.000036188 0.000004650 0.000073011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241955 RMS 0.000072829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000243941 RMS 0.000039309 Search for a local minimum. Step number 44 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 DE= -1.09D-05 DEPred=-5.40D-06 R= 2.03D+00 SS= 1.41D+00 RLast= 3.61D-02 DXNew= 1.8413D+00 1.0835D-01 Trust test= 2.03D+00 RLast= 3.61D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 0 -1 1 ITU= 1 1 1 -1 1 0 -1 1 -1 1 1 0 -1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00141 0.00342 0.00576 0.00691 0.00693 Eigenvalues --- 0.00757 0.00960 0.01008 0.01109 0.01131 Eigenvalues --- 0.01272 0.01317 0.01390 0.01465 0.01533 Eigenvalues --- 0.01620 0.01750 0.01936 0.02137 0.02208 Eigenvalues --- 0.02372 0.02703 0.03171 0.03290 0.03699 Eigenvalues --- 0.04181 0.04250 0.04451 0.04562 0.04622 Eigenvalues --- 0.04922 0.05025 0.05154 0.05289 0.05325 Eigenvalues --- 0.05383 0.05500 0.05650 0.06061 0.06370 Eigenvalues --- 0.06486 0.06718 0.07017 0.07225 0.07445 Eigenvalues --- 0.07472 0.07634 0.07673 0.08029 0.08136 Eigenvalues --- 0.08229 0.08292 0.08335 0.08395 0.08541 Eigenvalues --- 0.08649 0.08710 0.08828 0.08901 0.08935 Eigenvalues --- 0.09012 0.09058 0.09085 0.09127 0.09256 Eigenvalues --- 0.09366 0.09409 0.09437 0.09445 0.09627 Eigenvalues --- 0.09662 0.09737 0.09779 0.09827 0.09939 Eigenvalues --- 0.10095 0.10154 0.10195 0.10247 0.10429 Eigenvalues --- 0.10511 0.10631 0.10853 0.11123 0.11315 Eigenvalues --- 0.11655 0.11775 0.11855 0.12032 0.12214 Eigenvalues --- 0.12434 0.12738 0.13026 0.13157 0.13403 Eigenvalues --- 0.13869 0.13960 0.14172 0.14369 0.14987 Eigenvalues --- 0.15065 0.15232 0.15482 0.16041 0.16235 Eigenvalues --- 0.16253 0.16866 0.17175 0.17665 0.17973 Eigenvalues --- 0.20468 0.22075 0.23198 0.24401 0.25232 Eigenvalues --- 0.26720 0.27240 0.28802 0.29478 0.29746 Eigenvalues --- 0.35272 0.37150 0.37285 0.37445 0.40691 Eigenvalues --- 0.41922 0.42896 0.55318 0.56139 0.70663 Eigenvalues --- 0.71114 1.94768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-1.56168377D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54862 -0.18810 -0.67969 0.29383 0.02535 Iteration 1 RMS(Cart)= 0.00284420 RMS(Int)= 0.00000906 Iteration 2 RMS(Cart)= 0.00001204 RMS(Int)= 0.00000374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000374 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.13445 0.00001 0.00058 -0.00039 0.00019 5.13464 R2 5.16076 0.00006 -0.00071 0.00050 -0.00022 5.16054 R3 5.42717 -0.00006 0.00214 -0.00046 0.00168 5.42884 R4 5.27675 -0.00004 -0.00045 0.00057 0.00012 5.27687 R5 2.85693 -0.00013 0.00031 -0.00026 0.00005 2.85698 R6 2.37912 -0.00024 -0.00038 0.00028 -0.00009 2.37903 R7 2.56820 0.00006 -0.00029 0.00044 0.00015 2.56835 R8 5.10259 0.00000 0.00089 0.00017 0.00106 5.10365 R9 5.10385 0.00004 0.00019 0.00066 0.00085 5.10470 R10 5.16365 -0.00001 -0.00191 0.00010 -0.00181 5.16184 R11 2.90920 0.00004 0.00014 -0.00012 0.00002 2.90922 R12 3.64874 -0.00010 -0.00103 0.00000 -0.00102 3.64772 R13 2.06126 0.00005 0.00008 0.00003 0.00010 2.06137 R14 5.11404 -0.00002 -0.00051 -0.00003 -0.00054 5.11350 R15 5.09087 -0.00002 -0.00018 -0.00025 -0.00042 5.09045 R16 2.87361 0.00002 -0.00010 0.00011 0.00001 2.87362 R17 2.07205 0.00002 0.00013 -0.00010 0.00003 2.07208 R18 2.06803 -0.00001 0.00007 0.00003 0.00010 2.06813 R19 5.09786 -0.00001 -0.00001 -0.00032 -0.00033 5.09753 R20 5.11307 0.00002 -0.00001 0.00015 0.00014 5.11321 R21 2.33426 0.00001 0.00016 -0.00017 -0.00001 2.33425 R22 2.62722 -0.00003 -0.00003 -0.00009 -0.00012 2.62710 R23 5.16520 0.00004 -0.00030 0.00042 0.00012 5.16532 R24 5.19862 0.00006 0.00256 0.00002 0.00258 5.20120 R25 5.11286 -0.00005 0.00031 -0.00063 -0.00032 5.11255 R26 5.11625 0.00000 0.00083 0.00006 0.00090 5.11714 R27 5.11132 0.00003 -0.00052 0.00052 0.00000 5.11132 R28 5.08571 0.00009 0.00001 0.00053 0.00054 5.08625 R29 1.86056 -0.00012 -0.00010 -0.00003 -0.00013 1.86043 R30 5.22938 0.00000 -0.00124 0.00075 -0.00049 5.22890 R31 5.37447 -0.00001 0.00041 0.00032 0.00072 5.37519 R32 1.85975 0.00000 0.00004 -0.00006 -0.00001 1.85974 R33 5.08519 -0.00001 -0.00066 -0.00001 -0.00067 5.08451 R34 5.20246 0.00001 0.00023 -0.00011 0.00012 5.20259 R35 5.07623 -0.00002 0.00017 0.00009 0.00025 5.07648 R36 5.22821 0.00004 -0.00014 0.00042 0.00029 5.22850 R37 5.21845 0.00005 0.00051 -0.00018 0.00034 5.21879 R38 5.23196 0.00001 0.00062 -0.00010 0.00052 5.23248 R39 5.09216 0.00001 -0.00057 0.00023 -0.00034 5.09182 R40 5.23232 0.00006 0.00084 0.00068 0.00152 5.23384 R41 5.08220 0.00001 -0.00006 0.00015 0.00009 5.08229 R42 5.20304 0.00000 0.00015 -0.00009 0.00007 5.20310 R43 5.11025 0.00007 0.00086 0.00013 0.00099 5.11125 R44 5.17959 -0.00002 -0.00115 -0.00029 -0.00144 5.17816 R45 5.05215 -0.00006 0.00068 -0.00059 0.00009 5.05224 R46 5.19757 -0.00006 -0.00097 -0.00067 -0.00165 5.19592 R47 5.23992 -0.00002 -0.00010 -0.00014 -0.00023 5.23969 R48 5.28835 0.00004 0.00079 -0.00013 0.00066 5.28902 R49 5.14666 -0.00005 -0.00007 -0.00010 -0.00017 5.14650 R50 5.26232 -0.00022 -0.00308 -0.00055 -0.00363 5.25869 R51 6.27433 0.00003 0.00080 0.00067 0.00148 6.27581 R52 5.05851 0.00001 -0.00003 0.00014 0.00011 5.05862 R53 6.27513 0.00001 0.00009 0.00018 0.00028 6.27541 R54 5.07742 0.00004 -0.00013 0.00046 0.00033 5.07775 R55 4.98824 0.00001 0.00014 0.00012 0.00026 4.98850 R56 4.99194 -0.00001 0.00034 0.00007 0.00042 4.99236 R57 4.81516 -0.00001 0.00004 -0.00009 -0.00005 4.81510 R58 4.80805 -0.00001 0.00003 -0.00007 -0.00005 4.80800 R59 5.06729 0.00000 0.00015 -0.00017 -0.00002 5.06728 R60 6.32699 -0.00004 -0.00068 -0.00068 -0.00136 6.32563 R61 5.01042 0.00001 -0.00040 0.00021 -0.00019 5.01023 R62 4.81397 0.00000 0.00013 0.00001 0.00015 4.81412 A1 2.21208 0.00001 0.00029 0.00039 0.00070 2.21278 A2 1.88381 0.00005 0.00068 0.00004 0.00072 1.88453 A3 2.15597 -0.00005 -0.00083 -0.00002 -0.00085 2.15511 A4 1.89909 0.00001 0.00002 -0.00031 -0.00028 1.89881 A5 1.84187 0.00005 0.00010 -0.00034 -0.00024 1.84164 A6 1.18285 -0.00014 -0.00026 0.00003 -0.00023 1.18262 A7 2.18832 0.00008 0.00017 0.00004 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-0.00003 -0.00179 -0.00085 -0.00264 2.87981 D132 1.28550 0.00002 0.00043 -0.00007 0.00036 1.28586 D133 -0.36627 -0.00003 -0.00049 -0.00057 -0.00105 -0.36733 D134 1.55485 0.00000 -0.00017 0.00023 0.00006 1.55492 D135 -3.04930 -0.00002 -0.00022 0.00006 -0.00016 -3.04946 D136 -1.30885 0.00001 0.00019 -0.00017 0.00003 -1.30882 D137 0.37018 -0.00001 0.00015 -0.00034 -0.00019 0.36998 D138 -0.61902 0.00003 -0.00071 -0.00024 -0.00096 -0.61998 D139 2.32582 0.00006 0.00171 0.00070 0.00240 2.32822 D140 -2.64076 -0.00001 -0.00143 -0.00065 -0.00208 -2.64284 D141 0.30408 0.00001 0.00099 0.00029 0.00128 0.30536 D142 -0.77312 -0.00002 -0.00121 -0.00088 -0.00209 -0.77520 D143 2.99363 -0.00002 -0.00046 -0.00066 -0.00111 2.99252 D144 -2.54799 -0.00001 -0.00108 -0.00074 -0.00181 -2.54981 D145 1.05812 -0.00002 -0.00112 -0.00059 -0.00171 1.05641 D146 -1.45832 -0.00002 -0.00037 -0.00037 -0.00073 -1.45905 D147 -0.71676 -0.00001 -0.00099 -0.00045 -0.00144 -0.71819 D148 0.51411 -0.00002 -0.00062 0.00015 -0.00047 0.51364 D149 -2.28164 -0.00001 0.00034 0.00004 0.00038 -2.28126 D150 2.50263 -0.00001 -0.00053 0.00016 -0.00037 2.50226 D151 -0.29312 0.00000 0.00043 0.00006 0.00048 -0.29264 D152 0.72419 0.00000 0.00043 0.00029 0.00072 0.72491 D153 2.46979 0.00001 0.00057 0.00038 0.00095 2.47074 D154 -3.00822 0.00001 0.00041 0.00010 0.00052 -3.00770 D155 -1.06703 -0.00001 -0.00024 -0.00003 -0.00027 -1.06730 D156 0.67857 0.00000 -0.00010 0.00007 -0.00003 0.67854 D157 1.48375 0.00000 -0.00026 -0.00021 -0.00047 1.48328 D158 -0.01597 -0.00005 -0.00046 0.00004 -0.00041 -0.01638 D159 2.15076 -0.00001 -0.00092 -0.00024 -0.00116 2.14960 D160 -1.92616 -0.00003 -0.00007 0.00068 0.00062 -1.92554 D161 0.24057 0.00001 -0.00052 0.00040 -0.00013 0.24044 D162 -0.62578 0.00000 0.00009 -0.00014 -0.00006 -0.62583 D163 -2.30843 -0.00001 0.00037 0.00017 0.00055 -2.30789 D164 3.13158 0.00001 0.00026 0.00008 0.00034 3.13192 D165 1.05172 0.00001 0.00013 -0.00037 -0.00023 1.05149 D166 -0.63093 0.00000 0.00042 -0.00005 0.00037 -0.63056 D167 -1.47410 0.00001 0.00030 -0.00014 0.00016 -1.47394 D168 0.07479 0.00002 -0.00075 0.00007 -0.00069 0.07410 D169 -2.45534 0.00005 0.00302 -0.00059 0.00243 -2.45292 D170 2.06105 -0.00002 -0.00154 -0.00047 -0.00202 2.05903 D171 -0.46908 0.00001 0.00222 -0.00112 0.00110 -0.46799 D172 0.55742 0.00001 0.00080 0.00046 0.00126 0.55868 D173 3.03644 -0.00001 -0.00029 -0.00049 -0.00078 3.03566 D174 2.19756 -0.00001 -0.00063 -0.00056 -0.00120 2.19637 D175 -0.94927 0.00000 -0.00006 0.00102 0.00096 -0.94831 D176 1.52975 -0.00003 -0.00115 0.00006 -0.00108 1.52866 D177 0.69087 -0.00002 -0.00149 -0.00001 -0.00150 0.68937 D178 -1.56622 0.00000 -0.00014 -0.00042 -0.00056 -1.56678 D179 3.04057 0.00001 0.00014 -0.00040 -0.00026 3.04030 D180 1.28976 -0.00002 -0.00101 -0.00037 -0.00138 1.28838 D181 -0.38663 -0.00001 -0.00074 -0.00035 -0.00109 -0.38772 D182 1.81337 0.00002 0.00109 0.00088 0.00196 1.81534 D183 -2.87801 0.00001 0.00189 0.00093 0.00282 -2.87520 D184 -1.15401 0.00001 -0.00107 0.00005 -0.00102 -1.15502 D185 0.43780 -0.00001 -0.00027 0.00009 -0.00017 0.43763 D186 -0.97055 0.00003 0.00220 0.00079 0.00299 -0.96756 D187 -2.64702 0.00004 0.00271 0.00103 0.00373 -2.64329 D188 1.52702 0.00000 -0.00169 0.00161 -0.00007 1.52695 D189 -0.14946 0.00001 -0.00117 0.00185 0.00068 -0.14877 D190 0.77585 -0.00004 -0.00047 -0.00118 -0.00165 0.77420 D191 2.45805 -0.00003 -0.00038 -0.00105 -0.00143 2.45662 D192 -1.27799 -0.00002 0.00013 -0.00084 -0.00070 -1.27870 D193 0.40421 -0.00002 0.00023 -0.00071 -0.00048 0.40373 D194 0.99770 0.00000 0.00011 -0.00020 -0.00009 0.99760 D195 -0.99071 -0.00002 -0.00025 -0.00030 -0.00055 -0.99126 D196 -1.07035 -0.00003 -0.00083 -0.00041 -0.00125 -1.07159 D197 0.97228 -0.00004 -0.00086 -0.00053 -0.00139 0.97089 D198 -0.73336 0.00002 0.00012 0.00044 0.00056 -0.73281 D199 -0.73634 0.00000 0.00000 0.00105 0.00105 -0.73529 D200 0.73973 0.00001 0.00058 0.00038 0.00096 0.74068 D201 0.73675 -0.00001 0.00046 0.00100 0.00146 0.73820 D202 0.80859 0.00003 0.00086 0.00078 0.00164 0.81022 D203 0.91722 -0.00001 0.00154 0.00094 0.00248 0.91970 D204 -0.69964 0.00002 0.00028 0.00073 0.00100 -0.69864 D205 -0.59101 -0.00003 0.00096 0.00088 0.00185 -0.58916 D206 1.03770 0.00002 0.00096 0.00049 0.00145 1.03915 D207 -0.95817 0.00004 0.00172 0.00096 0.00268 -0.95549 D208 -0.85030 -0.00002 -0.00095 -0.00083 -0.00178 -0.85208 D209 -0.97399 0.00000 -0.00400 -0.00112 -0.00512 -0.97911 D210 0.55922 -0.00002 -0.00026 -0.00125 -0.00151 0.55771 D211 0.43553 0.00000 -0.00332 -0.00153 -0.00485 0.43068 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.029888 0.001800 NO RMS Displacement 0.002843 0.001200 NO Predicted change in Energy=-3.487667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.052270 1.909663 -4.048784 2 6 0 -5.285414 -1.898821 -7.033154 3 34 0 -4.784971 -0.866497 1.427443 4 6 0 -4.448029 -0.641177 -7.086084 5 48 0 -2.228990 -0.389146 0.697327 6 6 0 -4.154468 -0.134255 -8.509776 7 48 0 -5.947551 1.553201 1.126731 8 6 0 -3.269218 -1.052331 -9.337945 9 48 0 -5.819341 -2.417830 -0.568726 10 8 0 -2.622965 -0.716030 -10.335470 11 1 0 -5.090995 0.015169 -9.060133 12 34 0 -1.367044 1.670836 -3.709167 13 8 0 -5.230133 -2.774154 -6.130031 14 34 0 -5.632095 3.966491 -3.193738 15 8 0 -6.190151 -2.009359 -8.041327 16 34 0 -5.268342 -0.575168 -3.274265 17 8 0 -3.268145 -2.356979 -8.857783 18 34 0 -0.795061 1.872826 1.083972 19 1 0 -6.733223 -2.827436 -7.970189 20 34 0 -0.726314 -2.133816 -0.700661 21 1 0 -2.667913 -2.935219 -9.381117 22 48 0 -1.100795 -0.947290 -3.081511 23 16 0 -5.451158 0.717123 -6.150796 24 48 0 -1.055562 2.975101 -1.356623 25 34 0 -8.448271 1.964579 0.202791 26 1 0 -3.524207 -0.830256 -6.537715 27 34 0 -4.838384 3.976627 1.593723 28 34 0 -4.598696 -4.469954 -1.899185 29 1 0 -3.653602 0.837583 -8.460901 30 34 0 -8.515612 -2.471547 -1.118906 31 48 0 -4.308675 4.683626 -0.946475 32 48 0 -7.784466 2.600634 -2.329993 33 48 0 -8.019670 -0.857577 -3.191804 34 48 0 -4.083489 -3.018061 -4.122307 35 48 0 -2.231048 3.779252 2.456191 36 48 0 -1.960749 -4.566234 -1.164029 37 34 0 -1.794840 5.628848 -1.635810 38 34 0 -1.554826 -2.635607 -5.219322 39 48 0 -1.076364 6.405193 0.782790 40 34 0 -0.972595 5.988238 3.294344 41 48 0 -0.495749 -4.799423 -4.135081 42 34 0 -0.351790 -6.450149 -2.204340 43 48 0 -9.907395 -0.380761 -0.000135 44 34 0 -9.336649 1.279477 -4.247988 45 34 0 -12.505906 -0.033290 -0.563493 46 48 0 -11.445873 0.881900 -2.691548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.993161 0.000000 3 Se 6.183283 8.538024 0.000000 4 C 3.986051 1.511848 8.523172 0.000000 5 Cd 5.579825 8.448739 2.700735 8.097478 0.000000 6 C 4.908002 2.563814 9.984089 1.539495 9.409738 7 Cd 5.523143 8.884740 2.701289 8.632161 4.217202 8 C 6.112430 3.177051 10.873161 2.574785 10.110815 9 Cd 5.827567 6.507172 2.731528 6.892964 4.313822 10 O 6.961293 4.403739 11.960896 3.727595 11.044668 11 H 5.457259 2.794601 10.529019 2.177398 10.176570 12 Se 2.717134 6.256594 6.671210 5.122640 4.940007 13 O 5.259000 1.258926 7.807223 2.464815 7.829938 14 Se 2.730841 7.018773 6.740231 6.146786 6.759666 15 O 5.989129 1.359111 9.640451 2.412344 9.730363 16 Se 2.872820 3.985172 4.735460 3.899646 5.004579 17 O 6.476538 2.758360 10.502770 2.734047 9.810827 18 Se 6.079141 10.013807 4.851932 9.295924 2.705950 19 H 6.708579 1.958702 9.795737 3.283821 10.067731 20 Se 6.214631 7.806477 4.754747 7.540077 2.693748 21 H 7.336423 3.665837 11.206539 3.701164 10.404335 22 Cd 4.220072 5.833689 5.823260 5.228220 3.982960 23 S 2.792399 2.765717 7.770545 1.930289 7.648724 24 Cd 4.166912 8.594753 6.034682 7.577139 4.112640 25 Se 6.115859 8.791384 4.789001 8.713186 6.668136 26 H 3.739089 2.118759 8.064403 1.090828 7.363288 27 Se 6.060380 10.447188 4.846272 9.839490 5.164537 28 Se 6.754174 5.782728 4.907755 6.448733 5.386128 29 H 4.557967 3.491301 10.097685 2.169785 9.349200 30 Se 6.906563 6.763175 4.793513 7.450014 6.867075 31 Cd 4.169524 9.018330 6.055263 8.128207 5.723652 32 Cd 4.166650 6.972093 5.927588 6.652937 6.997626 33 Cd 4.912463 4.828697 5.639220 5.288560 6.991190 34 Cd 4.928372 3.342208 5.993416 3.816601 5.794759 35 Cd 7.009059 11.472459 5.400354 10.747568 4.524284 36 Cd 7.391449 7.253628 5.327290 7.527508 4.580902 37 Se 4.975015 9.898547 7.779069 8.721130 6.469024 38 Se 5.316659 4.213090 7.598886 3.979092 6.364575 39 Cd 7.239469 12.155728 8.188212 11.087769 6.891944 40 Se 8.946547 13.691724 8.062687 12.797698 6.999575 41 Cd 7.593953 6.305015 8.050280 6.451352 6.768075 42 Se 9.326413 8.268777 8.001256 8.622920 6.977055 43 Cd 7.477974 8.551642 5.339771 8.948921 7.710021 44 Se 5.325549 5.854164 7.585084 5.970119 8.818121 45 Se 9.348063 9.872802 8.016914 10.384754 10.360083 46 Cd 7.587078 8.033256 8.024375 8.402472 9.902069 6 7 8 9 10 6 C 0.000000 7 Cd 9.946100 0.000000 8 C 1.520656 11.111782 0.000000 9 Cd 8.428926 4.319734 9.234009 0.000000 10 O 2.452983 12.148429 1.235232 10.416441 0.000000 11 H 1.096496 10.337863 2.129696 8.863068 2.872683 12 Se 5.837288 6.661890 6.535828 6.811938 7.154185 13 O 3.713395 8.479462 4.135284 5.603771 5.359003 14 Se 6.874573 4.958823 8.277864 6.905454 9.054568 15 O 2.807038 9.838901 3.336011 7.492939 4.434029 16 Se 5.370818 4.935590 6.402530 3.319480 7.541782 17 O 2.418094 11.052567 1.390203 8.672991 2.300550 18 Se 10.361177 5.162571 11.103799 6.810618 11.851036 19 H 3.767539 10.127251 4.125662 7.468910 5.191032 20 Se 8.759724 6.647915 9.068553 5.102646 9.921540 21 H 3.288538 11.887674 1.977043 9.373230 2.416115 22 Cd 6.281083 6.888599 6.622391 5.544480 7.415551 23 S 2.823302 7.342194 4.248500 6.412721 5.250153 24 Cd 8.392789 5.667486 9.209885 7.238651 9.833661 25 Se 9.937337 2.697498 11.267208 5.168367 12.335915 26 H 2.184186 8.384342 2.820571 6.589148 3.904898 27 Se 10.929217 2.705795 12.134829 6.821110 13.009026 28 Se 7.918051 6.874153 8.293540 2.733370 9.442794 29 H 1.094406 9.884179 2.118663 8.807643 2.643849 30 Se 8.894238 5.276023 9.853499 2.752356 11.079269 31 Cd 8.968794 4.096786 10.217555 7.270177 10.961346 32 Cd 7.671129 4.052198 9.101814 5.669988 10.086081 33 Cd 6.613909 5.362394 7.770442 3.762496 8.954129 34 Cd 5.250834 7.205801 5.632941 4.000175 6.784975 35 Cd 11.801165 4.531573 12.787636 7.773659 13.564208 36 Cd 8.855215 7.654389 8.992915 4.456317 9.968848 37 Se 9.275376 6.441082 10.302175 9.060038 10.799414 38 Se 4.882826 8.781488 4.733810 6.313601 5.567824 39 Cd 11.772462 6.883936 12.761369 10.107826 13.293588 40 Se 13.672837 7.008443 14.643046 10.443956 15.278833 41 Cd 7.368037 9.887601 6.985888 6.836045 7.722951 42 Se 9.701000 10.318051 9.409365 6.987770 10.205569 43 Cd 10.274771 4.548670 11.476546 4.602731 12.648893 44 Se 6.856856 6.359914 8.255829 6.291145 9.279712 45 Se 11.528231 6.955993 12.780683 7.099030 13.915107 46 Cd 9.383439 6.727663 10.713241 6.859479 11.782471 11 12 13 14 15 11 H 0.000000 12 Se 6.726209 0.000000 13 O 4.047861 6.367257 0.000000 14 Se 7.093682 4.870971 7.363401 0.000000 15 O 2.518893 7.454785 2.271476 7.715006 0.000000 16 Se 5.818609 4.522587 3.604496 4.556914 5.062758 17 O 2.998468 6.807769 3.385862 8.812260 3.053778 18 Se 11.171786 4.831371 9.659509 6.788161 11.289351 19 H 3.459088 8.196746 2.376616 8.377613 0.984499 20 Se 9.672091 4.892547 7.083253 8.215587 9.151743 21 H 3.831337 7.421524 4.142520 9.731579 3.880517 22 Cd 7.252030 2.705443 5.448150 6.685097 7.185355 23 S 3.014415 4.852948 3.498327 4.397194 3.399106 24 Cd 9.186402 2.707876 8.559579 5.030159 9.792555 25 Se 10.043568 8.095275 8.539124 4.845091 9.426387 26 H 3.087419 4.348506 2.618230 6.215638 3.279999 27 Se 11.369328 6.744443 10.265616 4.852820 11.423375 28 Se 8.463915 7.171395 4.601576 8.597522 6.805378 29 H 1.761120 5.338692 4.578542 6.437973 3.836040 30 Se 8.998603 8.658569 5.999777 7.353090 7.317193 31 Cd 9.393506 5.036125 9.128899 2.704795 9.933424 32 Cd 7.696376 6.629476 7.060684 2.691528 7.510873 33 Cd 6.616351 7.135682 4.481959 5.382578 5.309577 34 Cd 5.881979 5.434659 2.324917 7.214180 4.562262 35 Cd 12.448828 6.572941 11.210032 6.597263 12.624595 36 Cd 9.650707 6.762489 6.209799 9.508202 8.468925 37 Se 9.874138 4.488616 10.129644 4.462634 10.894568 38 Se 5.855163 4.567415 3.788993 8.019651 5.462796 39 Cd 12.402935 6.532710 12.218890 6.520332 13.221972 40 Se 14.327312 8.236790 13.554518 8.239758 14.821669 41 Cd 8.279656 6.542538 5.522312 10.203403 7.447781 42 Se 10.548094 8.321396 7.261007 11.720363 9.374300 43 Cd 10.268303 9.534336 8.073459 6.883014 9.007276 44 Se 6.540703 7.997380 6.069389 4.696296 5.925058 45 Se 11.277240 11.699297 9.562194 8.376497 9.985570 46 Cd 9.038505 10.160746 7.989075 6.600523 8.037545 16 17 18 19 20 16 Se 0.000000 17 O 6.192843 0.000000 18 Se 6.707991 11.083586 0.000000 19 H 5.410202 3.607758 11.803900 0.000000 20 Se 5.448196 8.546891 4.386664 9.455692 0.000000 21 H 7.044552 0.984133 11.668032 4.304542 8.930979 22 Cd 4.188565 6.328502 5.039621 7.691448 2.686360 23 S 3.158776 4.641490 8.680827 4.185425 7.756029 24 Cd 5.833462 9.465411 2.690608 10.471129 5.161368 25 Se 5.352774 11.296175 7.704318 9.628209 8.788725 26 H 3.709068 2.789115 8.534929 4.042090 6.602930 27 Se 6.678399 12.321290 4.586316 11.889243 7.714327 28 Se 4.184332 7.393044 7.974818 6.641623 4.678605 29 H 5.612882 3.242117 10.017364 4.812196 8.810196 30 Se 4.334351 9.350896 9.128700 7.088276 7.807827 31 Cd 5.830478 10.641503 4.936476 10.565369 7.705274 32 Cd 4.160319 9.358800 7.812595 7.898156 8.653742 33 Cd 2.767013 7.545098 8.827929 5.326185 7.812018 34 Cd 2.844430 4.850417 7.863833 4.675856 4.874441 35 Cd 7.811802 12.912587 2.753089 13.138771 6.869811 36 Cd 5.596596 8.110730 6.919092 8.492570 2.766803 37 Se 7.296544 10.867426 4.743888 11.662792 7.891464 38 Se 4.671066 4.031314 7.786830 5.866845 4.621312 39 Cd 9.097131 13.210609 4.551064 13.923222 8.673974 40 Se 10.231244 14.919329 4.674813 15.420462 9.054749 41 Cd 6.431406 5.996301 8.476262 7.583065 4.353604 42 Se 7.735155 8.338313 8.959988 9.332296 4.586071 43 Cd 5.681421 11.244688 9.449263 8.920950 9.373164 44 Se 4.575912 8.443978 10.086653 6.123671 9.918264 45 Se 7.747532 12.630558 11.978786 9.797462 11.966195 46 Cd 6.373735 10.741882 11.343557 7.989511 11.312256 21 22 23 24 25 21 H 0.000000 22 Cd 6.789165 0.000000 23 S 5.614359 5.578211 0.000000 24 Cd 10.095745 4.285142 6.885044 0.000000 25 Se 12.217686 8.558682 7.134907 7.622668 0.000000 26 H 3.639923 4.222792 2.501446 6.886122 8.802951 27 Se 13.150349 7.750636 8.424810 4.900749 4.360540 28 Se 7.877984 5.103173 6.760817 8.262991 7.787217 29 H 4.006547 6.216143 2.929557 7.860634 9.965868 30 Se 10.132853 7.820147 6.699135 9.239851 4.629323 31 Cd 11.483992 6.823202 6.642542 3.697299 5.084317 32 Cd 10.321974 7.604210 4.857003 6.809246 2.694475 33 Cd 8.441889 6.920336 4.222861 8.158193 4.435261 34 Cd 5.446633 3.777276 4.465074 7.261911 7.911036 35 Cd 13.616050 7.367755 9.686380 4.070132 6.857456 36 Cd 8.407189 4.184856 8.060066 7.597908 9.306324 37 Se 11.579951 6.768850 7.607812 2.768907 7.815079 38 Se 4.318480 2.761665 5.223969 6.830063 9.903565 39 Cd 13.895370 8.306167 9.978355 4.042653 8.625570 40 Se 15.593893 9.421757 11.706957 5.542325 9.035112 41 Cd 5.976157 4.039186 7.684495 8.275050 11.305374 42 Se 8.320174 5.622445 9.640947 9.489429 11.922874 43 Cd 12.121806 9.347302 7.674244 9.563306 2.769628 44 Se 9.411945 8.610950 4.362792 8.933730 4.589990 45 Se 13.526189 11.715476 9.030533 11.865490 4.587274 46 Cd 11.677898 10.512785 6.923160 10.682794 4.305231 26 27 28 29 30 26 H 0.000000 27 Se 9.536953 0.000000 28 Se 5.993153 9.143446 0.000000 29 H 2.548936 10.599659 8.492307 0.000000 30 Se 7.547944 7.903120 4.465949 9.407145 0.000000 31 Cd 7.891783 2.689432 9.207594 8.466862 8.302081 32 Cd 6.901141 5.095910 7.767107 7.600028 5.265769 33 Cd 5.604021 7.509419 5.140350 7.049787 2.673531 34 Cd 3.306582 9.064686 2.704755 5.820155 5.381711 35 Cd 10.188728 2.753364 9.624160 11.395612 9.557696 36 Cd 6.728926 9.426902 2.740162 9.236414 6.881569 37 Se 8.290923 4.735280 10.484120 8.543599 10.538139 38 Se 2.979247 10.045943 4.863464 5.193818 8.080401 39 Cd 10.579860 4.550642 11.741747 11.094424 11.736923 40 Se 12.234049 4.677928 12.226820 13.111172 12.163134 41 Cd 5.540622 11.344459 4.684224 7.775641 8.878882 42 Se 7.773388 11.969648 4.695796 10.156651 9.146334 43 Cd 9.148065 6.871833 6.964925 10.591452 2.749562 44 Se 6.593809 7.850770 7.811596 7.088084 4.953326 45 Se 10.816534 8.917618 9.164717 11.894989 4.709143 46 Cd 8.970913 8.461666 8.726627 9.695715 4.722842 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.281834 0.000000 33 Cd 7.036896 3.571731 0.000000 34 Cd 8.333822 6.962712 4.585526 0.000000 35 Cd 4.088100 7.425439 9.322455 9.639068 0.000000 36 Cd 9.545679 9.308016 7.387593 3.956548 9.100890 37 Se 2.772723 6.747414 9.123778 9.283836 4.511735 38 Se 8.911345 8.635674 7.004743 2.782777 10.026025 39 Cd 4.049936 8.316412 10.805309 11.040855 3.321014 40 Se 5.551215 9.461004 11.772704 12.074675 2.676906 41 Cd 10.706719 10.542514 8.546187 4.005658 10.956723 42 Se 11.882764 11.712264 9.541924 5.420645 11.397052 43 Cd 7.608498 4.338638 3.738665 7.606940 9.070035 44 Se 6.911493 2.798827 2.723409 6.788249 10.083871 45 Se 9.465230 5.687712 5.264389 9.618271 11.367791 46 Cd 8.272726 4.060870 3.874907 8.453488 10.945632 36 37 38 39 40 36 Cd 0.000000 37 Se 10.207341 0.000000 38 Se 4.509711 9.011125 0.000000 39 Cd 11.177855 2.639800 10.862335 0.000000 40 Se 11.500018 5.011154 12.132279 2.548043 0.000000 41 Cd 3.320806 10.801982 2.641841 12.250142 13.107149 42 Se 2.687029 12.178168 5.008806 13.217706 13.613757 43 Cd 9.056601 10.227628 10.103943 11.164642 11.456368 44 Se 9.903891 9.089520 8.765166 10.945957 12.207235 45 Se 11.493850 12.162920 12.180926 13.187152 13.570518 46 Cd 11.044594 10.806967 10.797931 12.251714 13.099432 41 42 43 44 45 41 Cd 0.000000 42 Se 2.544284 0.000000 43 Cd 11.189345 11.532804 0.000000 44 Se 10.729739 12.027107 4.596346 0.000000 45 Se 13.405825 13.841640 2.681487 5.034188 0.000000 46 Cd 12.420404 13.306952 3.347377 2.651301 2.547520 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.185228 -0.205721 2.826236 2 6 0 4.699036 0.647364 3.416032 3 34 0 -0.493438 0.117942 -3.340873 4 6 0 3.571546 -0.043719 4.148735 5 48 0 -0.759605 -2.355901 -2.290527 6 6 0 3.827275 -0.254203 5.652178 7 48 0 -2.319844 1.547791 -1.956412 8 6 0 4.955984 -1.221645 5.972286 9 48 0 1.935795 1.007683 -2.464270 10 8 0 5.112839 -1.808985 7.047565 11 1 0 4.058008 0.702566 6.135560 12 34 0 -0.385995 -2.906339 2.604481 13 8 0 4.991612 0.479257 2.203170 14 34 0 -2.245392 1.578209 3.001759 15 8 0 5.381004 1.551560 4.167386 16 34 0 1.666647 0.712433 0.831081 17 8 0 5.835315 -1.376341 4.906683 18 34 0 -3.023867 -3.535534 -1.394005 19 1 0 6.095787 1.998836 3.659185 20 34 0 1.312497 -4.018973 -1.846832 21 1 0 6.543353 -2.028038 5.112816 22 48 0 1.524705 -3.473350 0.774959 23 16 0 2.020849 1.088010 3.947384 24 48 0 -2.719132 -3.111508 1.245448 25 34 0 -1.989208 4.094454 -1.130769 26 1 0 3.377008 -0.992245 3.646381 27 34 0 -4.734919 0.707434 -1.071798 28 34 0 4.262804 -0.410565 -2.252339 29 1 0 2.923589 -0.644508 6.130444 30 34 0 2.495010 3.690361 -2.207399 31 48 0 -4.109442 0.304000 1.512591 32 48 0 -1.318227 3.549750 1.421344 33 48 0 2.108578 3.413349 0.423514 34 48 0 4.089646 -0.722154 0.428823 35 48 0 -5.227845 -1.920266 -1.729997 36 48 0 3.744437 -3.055209 -2.747961 37 34 0 -4.794572 -2.076575 2.758165 38 34 0 4.092229 -3.173041 1.746775 39 48 0 -6.742874 -2.746080 1.107581 40 34 0 -7.658631 -2.939292 -1.262351 41 48 0 5.313125 -4.485178 -0.194109 42 34 0 5.746756 -4.845611 -2.675124 43 48 0 0.256373 5.286642 -2.229357 44 34 0 0.919117 4.978277 2.308492 45 34 0 0.468873 7.917086 -1.753986 46 48 0 0.661425 7.002724 0.615977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0099411 0.0094351 0.0067044 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5421.3296775457 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20370 LenP2D= 51233. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7544 S= 0.5022 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) = -1384.41522712 A.U. after 10 cycles Convg = 0.5322D-08 -V/T = 2.1930 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20370 LenP2D= 51233. 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 0.000040367 -0.000049585 0.000045637 2 6 0.000045441 -0.000081642 0.000217872 3 34 0.000054475 0.000031509 0.000027428 4 6 -0.000058100 -0.000166268 0.000042876 5 48 -0.000023770 -0.000024064 -0.000017913 6 6 -0.000032817 0.000067821 -0.000143744 7 48 -0.000061126 0.000060937 -0.000009868 8 6 -0.000014086 -0.000063569 0.000030732 9 48 -0.000036129 0.000033822 0.000007345 10 8 0.000024641 0.000029605 -0.000025548 11 1 -0.000010641 0.000018008 0.000032266 12 34 0.000001161 -0.000027978 0.000017479 13 8 -0.000037667 0.000145883 -0.000182798 14 34 -0.000031105 0.000050851 -0.000003418 15 8 -0.000031621 0.000023023 -0.000100397 16 34 0.000046939 0.000034919 -0.000020065 17 8 0.000014865 0.000056466 0.000032600 18 34 0.000008812 -0.000012790 0.000023619 19 1 0.000049970 0.000025234 0.000041812 20 34 0.000016754 0.000065365 0.000005952 21 1 -0.000012602 -0.000008267 0.000001104 22 48 -0.000000171 0.000058549 0.000004889 23 16 -0.000002121 -0.000039330 0.000017224 24 48 -0.000034756 0.000003961 -0.000021483 25 34 0.000025880 0.000003847 0.000040135 26 1 0.000024039 -0.000026140 0.000002622 27 34 0.000009965 -0.000020379 0.000008248 28 34 -0.000038158 -0.000029400 0.000005817 29 1 -0.000004046 -0.000003066 0.000039980 30 34 0.000072984 0.000019100 -0.000030318 31 48 0.000075178 0.000024746 0.000006976 32 48 -0.000040187 -0.000059861 -0.000033603 33 48 -0.000129708 0.000001001 0.000058927 34 48 0.000166624 0.000070608 -0.000049814 35 48 0.000010934 -0.000016788 -0.000000409 36 48 -0.000063599 -0.000045739 -0.000027801 37 34 0.000008940 0.000002751 -0.000001800 38 34 -0.000093865 -0.000078696 0.000016216 39 48 -0.000018764 0.000008671 0.000000864 40 34 -0.000002931 0.000011431 0.000002275 41 48 0.000014139 0.000007708 -0.000011323 42 34 0.000055748 -0.000007231 -0.000004082 43 48 -0.000028634 -0.000088953 -0.000070975 44 34 0.000011012 -0.000012277 -0.000051637 45 34 0.000005443 0.000025879 0.000016205 46 48 0.000022291 -0.000019674 0.000059892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217872 RMS 0.000052240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000233738 RMS 0.000030436 Search for a local minimum. Step number 45 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 DE= -8.21D-06 DEPred=-3.49D-06 R= 2.35D+00 SS= 1.41D+00 RLast= 3.26D-02 DXNew= 1.8413D+00 9.7778D-02 Trust test= 2.35D+00 RLast= 3.26D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 0 -1 ITU= 1 1 1 1 -1 1 0 -1 1 -1 1 1 0 -1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00132 0.00336 0.00550 0.00678 0.00695 Eigenvalues --- 0.00758 0.00940 0.00985 0.01111 0.01125 Eigenvalues --- 0.01297 0.01317 0.01383 0.01474 0.01564 Eigenvalues --- 0.01622 0.01785 0.01917 0.02146 0.02209 Eigenvalues --- 0.02403 0.02746 0.03212 0.03252 0.03662 Eigenvalues --- 0.04184 0.04244 0.04411 0.04546 0.04674 Eigenvalues --- 0.04926 0.05019 0.05133 0.05264 0.05326 Eigenvalues --- 0.05340 0.05505 0.05655 0.05932 0.06303 Eigenvalues --- 0.06469 0.06657 0.07011 0.07229 0.07460 Eigenvalues --- 0.07477 0.07649 0.07678 0.08013 0.08109 Eigenvalues --- 0.08210 0.08291 0.08318 0.08409 0.08509 Eigenvalues --- 0.08652 0.08694 0.08825 0.08901 0.08939 Eigenvalues --- 0.08987 0.09052 0.09083 0.09135 0.09259 Eigenvalues --- 0.09365 0.09409 0.09422 0.09478 0.09619 Eigenvalues --- 0.09653 0.09737 0.09800 0.09832 0.09939 Eigenvalues --- 0.10092 0.10153 0.10190 0.10250 0.10433 Eigenvalues --- 0.10503 0.10625 0.10779 0.11085 0.11179 Eigenvalues --- 0.11578 0.11783 0.11841 0.12046 0.12161 Eigenvalues --- 0.12431 0.12774 0.12894 0.13066 0.13356 Eigenvalues --- 0.13732 0.13972 0.14119 0.14341 0.14831 Eigenvalues --- 0.15011 0.15221 0.15468 0.16058 0.16231 Eigenvalues --- 0.16255 0.16699 0.17152 0.17665 0.17996 Eigenvalues --- 0.20900 0.22550 0.23117 0.24512 0.25232 Eigenvalues --- 0.26819 0.27258 0.28137 0.29583 0.29794 Eigenvalues --- 0.34340 0.37145 0.37294 0.37348 0.40110 Eigenvalues --- 0.41818 0.42843 0.55316 0.55963 0.68130 Eigenvalues --- 0.71035 1.96352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-7.61511701D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55859 -0.42534 -0.52034 0.43851 -0.05142 Iteration 1 RMS(Cart)= 0.00160721 RMS(Int)= 0.00000368 Iteration 2 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.13464 0.00000 0.00003 -0.00018 -0.00014 5.13450 R2 5.16054 0.00004 0.00025 -0.00008 0.00017 5.16071 R3 5.42884 -0.00005 0.00007 -0.00055 -0.00048 5.42836 R4 5.27687 0.00003 0.00039 0.00014 0.00053 5.27740 R5 2.85698 -0.00011 -0.00018 -0.00012 -0.00030 2.85668 R6 2.37903 -0.00023 -0.00015 -0.00023 -0.00037 2.37865 R7 2.56835 0.00003 0.00022 -0.00013 0.00009 2.56843 R8 5.10365 -0.00003 0.00025 -0.00016 0.00008 5.10373 R9 5.10470 0.00002 0.00040 0.00021 0.00061 5.10530 R10 5.16184 0.00002 -0.00028 0.00012 -0.00016 5.16168 R11 2.90922 0.00005 0.00018 0.00012 0.00030 2.90953 R12 3.64772 -0.00001 -0.00052 0.00007 -0.00045 3.64726 R13 2.06137 0.00003 0.00011 -0.00002 0.00009 2.06146 R14 5.11350 -0.00001 -0.00028 0.00013 -0.00016 5.11335 R15 5.09045 -0.00001 -0.00006 -0.00016 -0.00022 5.09023 R16 2.87362 -0.00002 -0.00014 0.00008 -0.00006 2.87356 R17 2.07208 -0.00001 0.00000 -0.00005 -0.00004 2.07204 R18 2.06813 0.00000 0.00004 0.00003 0.00007 2.06820 R19 5.09753 -0.00003 -0.00008 -0.00030 -0.00038 5.09716 R20 5.11321 -0.00001 0.00014 -0.00001 0.00013 5.11334 R21 2.33425 0.00004 -0.00007 0.00020 0.00013 2.33438 R22 2.62710 -0.00003 -0.00014 0.00005 -0.00008 2.62702 R23 5.16532 0.00003 0.00028 0.00033 0.00061 5.16593 R24 5.20120 -0.00003 0.00111 -0.00028 0.00083 5.20203 R25 5.11255 -0.00005 -0.00045 -0.00019 -0.00064 5.11191 R26 5.11714 -0.00001 0.00022 0.00003 0.00024 5.11739 R27 5.11132 0.00004 0.00035 0.00015 0.00051 5.11183 R28 5.08625 0.00006 0.00076 0.00009 0.00085 5.08710 R29 1.86043 -0.00005 -0.00010 0.00004 -0.00006 1.86037 R30 5.22890 0.00007 0.00037 0.00068 0.00105 5.22995 R31 5.37519 0.00002 -0.00006 0.00026 0.00020 5.37539 R32 1.85974 0.00000 -0.00002 0.00003 0.00001 1.85975 R33 5.08451 0.00001 -0.00027 0.00010 -0.00017 5.08435 R34 5.20259 0.00000 0.00014 -0.00004 0.00010 5.20269 R35 5.07648 -0.00001 -0.00002 -0.00002 -0.00004 5.07645 R36 5.22850 0.00005 0.00037 0.00048 0.00085 5.22936 R37 5.21879 0.00003 0.00072 0.00010 0.00082 5.21961 R38 5.23248 0.00000 0.00024 -0.00003 0.00021 5.23268 R39 5.09182 0.00003 -0.00005 0.00017 0.00012 5.09194 R40 5.23384 0.00003 0.00062 0.00054 0.00115 5.23499 R41 5.08229 0.00001 0.00019 -0.00004 0.00016 5.08245 R42 5.20310 0.00000 0.00007 0.00004 0.00011 5.20322 R43 5.11125 0.00003 0.00085 0.00005 0.00091 5.11215 R44 5.17816 0.00001 -0.00061 0.00003 -0.00057 5.17758 R45 5.05224 -0.00005 -0.00033 -0.00026 -0.00058 5.05166 R46 5.19592 -0.00003 -0.00085 -0.00020 -0.00105 5.19487 R47 5.23969 -0.00002 -0.00010 -0.00003 -0.00013 5.23956 R48 5.28902 0.00000 0.00041 0.00002 0.00043 5.28945 R49 5.14650 -0.00002 -0.00039 0.00005 -0.00034 5.14616 R50 5.25869 -0.00010 -0.00291 -0.00012 -0.00304 5.25565 R51 6.27581 0.00001 0.00049 0.00039 0.00088 6.27669 R52 5.05862 0.00001 0.00010 0.00008 0.00018 5.05880 R53 6.27541 0.00000 -0.00004 0.00021 0.00017 6.27559 R54 5.07775 0.00004 0.00044 0.00020 0.00064 5.07839 R55 4.98850 0.00000 0.00014 -0.00001 0.00012 4.98862 R56 4.99236 -0.00001 0.00018 -0.00002 0.00015 4.99251 R57 4.81510 0.00000 -0.00007 0.00006 -0.00001 4.81509 R58 4.80800 0.00000 -0.00007 0.00002 -0.00004 4.80796 R59 5.06728 -0.00001 0.00007 -0.00017 -0.00009 5.06718 R60 6.32563 -0.00003 -0.00069 -0.00043 -0.00111 6.32451 R61 5.01023 0.00001 0.00016 0.00004 0.00020 5.01043 R62 4.81412 0.00000 0.00001 0.00007 0.00008 4.81420 A1 2.21278 0.00000 0.00030 0.00033 0.00063 2.21341 A2 1.88453 0.00001 0.00066 0.00004 0.00070 1.88522 A3 2.15511 0.00004 -0.00081 0.00014 -0.00067 2.15444 A4 1.89881 0.00000 0.00033 0.00001 0.00034 1.89915 A5 1.84164 -0.00005 -0.00002 -0.00054 -0.00055 1.84108 A6 1.18262 0.00000 -0.00032 -0.00011 -0.00043 1.18218 A7 2.18853 0.00008 0.00014 -0.00013 0.00001 2.18853 A8 1.99368 -0.00008 -0.00025 0.00024 -0.00001 1.99367 A9 2.09997 0.00000 0.00011 -0.00010 0.00001 2.09999 A10 1.79148 0.00002 0.00038 0.00019 0.00057 1.79205 A11 1.83506 -0.00002 -0.00017 -0.00013 -0.00030 1.83477 A12 1.83838 -0.00001 -0.00008 -0.00003 -0.00010 1.83828 A13 1.99534 -0.00002 -0.00047 0.00052 0.00005 1.99539 A14 1.85517 0.00001 0.00052 -0.00027 0.00025 1.85542 A15 1.88314 0.00004 0.00000 -0.00019 -0.00020 1.88295 A16 1.89175 -0.00004 -0.00028 -0.00017 -0.00045 1.89130 A17 1.93958 0.00000 -0.00003 -0.00003 -0.00006 1.93952 A18 1.89495 0.00003 0.00033 0.00011 0.00045 1.89540 A19 2.22766 -0.00001 -0.00005 -0.00018 -0.00023 2.22743 A20 2.15767 0.00002 -0.00016 0.00004 -0.00012 2.15755 A21 1.89648 -0.00001 0.00017 0.00016 0.00033 1.89680 A22 1.99968 -0.00010 0.00000 -0.00006 -0.00007 1.99962 A23 1.92429 0.00000 -0.00003 0.00011 0.00008 1.92437 A24 1.91598 0.00000 -0.00021 -0.00016 -0.00037 1.91561 A25 1.88193 0.00007 0.00037 0.00000 0.00037 1.88230 A26 1.86922 0.00004 -0.00001 0.00009 0.00008 1.86930 A27 1.86742 -0.00001 -0.00013 0.00004 -0.00009 1.86733 A28 2.18184 -0.00002 -0.00051 -0.00023 -0.00074 2.18110 A29 2.22263 -0.00004 -0.00023 -0.00032 -0.00055 2.22207 A30 1.87816 0.00006 0.00072 0.00054 0.00127 1.87943 A31 2.18954 0.00002 -0.00019 0.00012 -0.00007 2.18946 A32 1.95943 -0.00007 -0.00005 -0.00002 -0.00007 1.95936 A33 2.13415 0.00005 0.00024 -0.00009 0.00015 2.13429 A34 2.23064 0.00002 0.00038 0.00040 0.00078 2.23142 A35 2.12719 0.00002 0.00023 0.00041 0.00064 2.12783 A36 1.90236 -0.00004 -0.00082 -0.00076 -0.00158 1.90078 A37 1.78372 0.00000 -0.00071 -0.00025 -0.00097 1.78275 A38 1.75171 0.00000 -0.00035 -0.00018 -0.00053 1.75118 A39 1.82682 0.00002 0.00020 0.00003 0.00022 1.82704 A40 1.74851 -0.00002 -0.00045 -0.00051 -0.00096 1.74755 A41 1.75269 -0.00002 -0.00094 -0.00028 -0.00122 1.75147 A42 1.83298 0.00005 0.00047 0.00016 0.00063 1.83361 A43 1.96188 -0.00010 -0.00024 -0.00028 -0.00051 1.96136 A44 2.11439 0.00001 0.00040 0.00027 0.00067 2.11506 A45 2.07846 -0.00003 -0.00041 0.00017 -0.00024 2.07822 A46 1.91285 0.00002 -0.00020 -0.00061 -0.00081 1.91203 A47 1.94787 0.00002 0.00011 0.00014 0.00025 1.94812 A48 1.73305 -0.00001 0.00008 -0.00023 -0.00014 1.73291 A49 1.95376 0.00000 -0.00010 -0.00005 -0.00015 1.95361 A50 1.68900 0.00000 -0.00024 -0.00015 -0.00038 1.68862 A51 1.66707 0.00001 0.00015 0.00006 0.00021 1.66728 A52 1.99043 0.00001 0.00012 0.00012 0.00025 1.99068 A53 1.74943 -0.00001 -0.00004 0.00026 0.00023 1.74965 A54 2.27413 -0.00001 -0.00017 -0.00005 -0.00022 2.27391 A55 1.97778 0.00001 0.00047 0.00038 0.00085 1.97862 A56 2.02524 0.00000 -0.00025 -0.00034 -0.00059 2.02466 A57 1.98768 0.00022 0.00115 0.00024 0.00139 1.98907 A58 2.21663 -0.00001 -0.00003 0.00014 0.00010 2.21673 A59 1.92124 0.00001 -0.00028 -0.00030 -0.00058 1.92066 A60 2.10592 0.00000 0.00037 0.00020 0.00057 2.10649 A61 1.70074 0.00000 -0.00031 -0.00002 -0.00033 1.70041 A62 1.96530 0.00002 0.00031 0.00016 0.00048 1.96578 A63 1.83466 -0.00002 0.00000 0.00037 0.00037 1.83503 A64 1.72457 0.00000 0.00033 0.00007 0.00040 1.72497 A65 1.95847 0.00002 -0.00003 0.00005 0.00002 1.95849 A66 1.69934 0.00000 0.00009 0.00007 0.00016 1.69950 A67 1.65302 0.00001 -0.00008 -0.00007 -0.00015 1.65287 A68 1.90255 0.00000 -0.00030 -0.00029 -0.00059 1.90196 A69 1.62683 -0.00001 0.00009 -0.00035 -0.00026 1.62657 A70 1.53227 0.00002 -0.00002 -0.00010 -0.00012 1.53215 A71 1.98198 -0.00002 -0.00043 -0.00031 -0.00074 1.98124 A72 1.52111 -0.00001 0.00055 -0.00025 0.00030 1.52140 A73 2.23785 -0.00003 -0.00046 -0.00007 -0.00053 2.23732 A74 1.90438 0.00002 0.00025 0.00014 0.00039 1.90476 A75 2.09787 0.00001 0.00004 -0.00001 0.00003 2.09790 A76 2.23757 -0.00004 0.00001 0.00009 0.00009 2.23766 A77 2.05231 0.00002 0.00043 0.00031 0.00073 2.05304 A78 1.97807 0.00002 -0.00014 -0.00036 -0.00051 1.97756 A79 1.84333 -0.00003 -0.00055 0.00022 -0.00033 1.84299 A80 1.97055 0.00000 -0.00005 -0.00021 -0.00026 1.97029 A81 2.32498 0.00005 -0.00019 0.00035 0.00015 2.32514 A82 1.70784 -0.00003 -0.00069 0.00015 -0.00054 1.70730 A83 1.95844 0.00005 0.00063 -0.00010 0.00053 1.95898 A84 2.17837 0.00001 -0.00015 0.00028 0.00013 2.17850 A85 1.96865 0.00000 0.00021 0.00011 0.00032 1.96897 A86 1.68609 0.00001 0.00010 0.00014 0.00024 1.68633 A87 2.07405 0.00001 0.00004 0.00000 0.00005 2.07410 A88 1.68578 -0.00001 -0.00022 -0.00025 -0.00047 1.68531 A89 2.07614 -0.00001 -0.00031 -0.00017 -0.00048 2.07565 A90 2.03036 -0.00002 -0.00003 -0.00002 -0.00005 2.03031 A91 1.58554 0.00000 -0.00010 -0.00031 -0.00040 1.58513 A92 1.99771 -0.00003 -0.00052 -0.00046 -0.00098 1.99673 A93 1.75904 0.00002 0.00007 0.00036 0.00043 1.75947 A94 2.09118 0.00005 0.00054 0.00051 0.00105 2.09223 A95 1.46085 -0.00001 0.00013 -0.00004 0.00009 1.46094 A96 1.68788 0.00000 -0.00013 0.00003 -0.00010 1.68777 A97 1.69031 -0.00001 -0.00021 -0.00014 -0.00036 1.68996 A98 1.49898 -0.00002 0.00018 -0.00008 0.00010 1.49909 A99 1.68818 0.00000 -0.00002 0.00005 0.00003 1.68821 A100 1.66084 0.00003 0.00060 0.00021 0.00081 1.66165 A101 1.70569 0.00000 0.00002 0.00001 0.00003 1.70572 A102 2.61803 0.00000 -0.00003 -0.00003 -0.00005 2.61798 A103 1.70401 -0.00001 -0.00028 -0.00012 -0.00039 1.70361 A104 2.61700 0.00000 -0.00016 -0.00009 -0.00025 2.61675 A105 1.99003 0.00000 -0.00009 -0.00006 -0.00015 1.98988 A106 2.00005 -0.00004 -0.00034 -0.00075 -0.00109 1.99896 A107 1.55242 -0.00001 -0.00063 -0.00055 -0.00119 1.55123 A108 2.09852 0.00005 0.00022 0.00070 0.00092 2.09944 A109 1.76432 0.00001 0.00023 0.00024 0.00048 1.76480 A110 1.40652 -0.00001 0.00000 -0.00019 -0.00019 1.40633 A111 1.68070 -0.00003 -0.00038 -0.00018 -0.00056 1.68014 A112 1.61018 -0.00003 0.00019 -0.00013 0.00006 1.61023 A113 1.73446 0.00002 0.00024 0.00023 0.00047 1.73494 A114 2.63682 0.00002 0.00024 0.00028 0.00052 2.63734 D1 2.41793 0.00002 0.00117 0.00056 0.00174 2.41967 D2 0.53937 0.00000 0.00125 0.00065 0.00191 0.54127 D3 0.11903 0.00000 -0.00055 0.00013 -0.00042 0.11862 D4 -1.75953 -0.00002 -0.00047 0.00022 -0.00025 -1.75978 D5 -1.18615 -0.00002 -0.00042 0.00022 -0.00020 -1.18635 D6 -3.06471 -0.00003 -0.00034 0.00031 -0.00003 -3.06474 D7 -0.55508 0.00001 -0.00081 -0.00041 -0.00123 -0.55631 D8 -2.43140 -0.00003 -0.00096 -0.00039 -0.00135 -2.43275 D9 1.73846 0.00003 0.00104 0.00004 0.00108 1.73954 D10 -0.13786 -0.00001 0.00090 0.00006 0.00096 -0.13690 D11 2.98305 0.00002 0.00075 -0.00023 0.00052 2.98357 D12 1.10673 -0.00002 0.00061 -0.00020 0.00040 1.10713 D13 3.04573 0.00001 0.00101 0.00035 0.00136 3.04709 D14 -0.76452 0.00002 0.00056 -0.00015 0.00041 -0.76411 D15 0.58762 -0.00001 -0.00033 -0.00016 -0.00049 0.58713 D16 3.06056 0.00000 -0.00078 -0.00066 -0.00144 3.05912 D17 -1.15012 0.00005 -0.00011 0.00048 0.00037 -1.14975 D18 1.32282 0.00006 -0.00055 -0.00003 -0.00058 1.32224 D19 0.25376 0.00003 0.00048 -0.00035 0.00012 0.25388 D20 3.01542 0.00001 -0.00071 -0.00047 -0.00118 3.01423 D21 -1.44669 0.00003 -0.00040 -0.00029 -0.00069 -1.44738 D22 2.62370 0.00003 0.00228 0.00029 0.00257 2.62627 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1.12209 D96 0.10811 -0.00002 -0.00050 -0.00056 -0.00107 0.10704 D97 2.93366 -0.00002 -0.00108 -0.00034 -0.00142 2.93225 D98 1.76239 0.00000 0.00046 -0.00019 0.00027 1.76266 D99 -1.17876 -0.00001 -0.00140 -0.00036 -0.00176 -1.18052 D100 -0.04610 0.00001 0.00112 0.00040 0.00152 -0.04458 D101 -2.98725 0.00001 -0.00074 0.00023 -0.00050 -2.98776 D102 -2.52084 -0.00001 0.00070 -0.00047 0.00023 -2.52061 D103 0.14701 0.00002 -0.00053 0.00017 -0.00035 0.14666 D104 1.23343 0.00000 0.00121 -0.00024 0.00097 1.23440 D105 -2.38190 0.00003 -0.00002 0.00040 0.00038 -2.38152 D106 2.51278 0.00001 -0.00044 0.00050 0.00006 2.51285 D107 0.19588 -0.00001 -0.00014 0.00011 -0.00002 0.19586 D108 -1.22706 0.00002 -0.00061 0.00032 -0.00028 -1.22734 D109 2.73923 0.00000 -0.00031 -0.00006 -0.00037 2.73886 D110 -0.51741 -0.00001 -0.00013 -0.00012 -0.00025 -0.51766 D111 2.29572 0.00001 0.00006 -0.00001 0.00004 2.29576 D112 -2.50054 -0.00001 0.00001 0.00001 0.00002 -2.50051 D113 0.31259 0.00001 0.00020 0.00012 0.00032 0.31291 D114 -0.74009 0.00000 -0.00014 0.00019 0.00006 -0.74004 D115 -2.48573 0.00001 0.00002 0.00039 0.00041 -2.48532 D116 2.99174 0.00001 0.00006 0.00035 0.00041 2.99215 D117 1.05582 0.00000 -0.00017 -0.00013 -0.00030 1.05552 D118 -0.68981 0.00000 -0.00001 0.00006 0.00005 -0.68976 D119 -1.49553 0.00000 0.00003 0.00002 0.00005 -1.49548 D120 0.60725 0.00000 0.00034 -0.00011 0.00023 0.60749 D121 -2.40714 0.00000 -0.00019 -0.00003 -0.00021 -2.40736 D122 2.62629 0.00000 0.00050 0.00008 0.00058 2.62687 D123 -0.38811 0.00000 -0.00003 0.00016 0.00014 -0.38797 D124 0.74570 -0.00001 0.00050 0.00007 0.00058 0.74628 D125 2.53434 0.00001 0.00053 0.00032 0.00085 2.53518 D126 -2.97927 0.00002 0.00067 0.00030 0.00096 -2.97831 D127 -1.01372 -0.00001 0.00031 -0.00015 0.00016 -1.01356 D128 0.77491 0.00001 0.00034 0.00010 0.00044 0.77535 D129 1.54449 0.00002 0.00048 0.00007 0.00055 1.54505 D130 -1.75019 0.00002 -0.00006 -0.00014 -0.00020 -1.75039 D131 2.87981 -0.00001 -0.00070 -0.00034 -0.00103 2.87878 D132 1.28586 0.00002 0.00034 -0.00023 0.00011 1.28596 D133 -0.36733 -0.00001 -0.00029 -0.00043 -0.00072 -0.36805 D134 1.55492 0.00000 0.00011 0.00007 0.00018 1.55509 D135 -3.04946 -0.00001 -0.00008 -0.00009 -0.00017 -3.04963 D136 -1.30882 -0.00001 -0.00007 -0.00008 -0.00015 -1.30897 D137 0.36998 -0.00002 -0.00026 -0.00024 -0.00049 0.36949 D138 -0.61998 0.00002 -0.00065 0.00013 -0.00052 -0.62051 D139 2.32822 0.00003 0.00119 0.00036 0.00155 2.32977 D140 -2.64284 0.00000 -0.00087 -0.00014 -0.00102 -2.64386 D141 0.30536 0.00001 0.00097 0.00008 0.00105 0.30641 D142 -0.77520 0.00000 -0.00064 -0.00041 -0.00105 -0.77625 D143 2.99252 -0.00003 -0.00045 -0.00052 -0.00096 2.99156 D144 -2.54981 -0.00001 -0.00061 -0.00042 -0.00103 -2.55083 D145 1.05641 0.00000 -0.00087 -0.00018 -0.00105 1.05536 D146 -1.45905 -0.00003 -0.00068 -0.00029 -0.00097 -1.46002 D147 -0.71819 -0.00001 -0.00084 -0.00019 -0.00103 -0.71923 D148 0.51364 -0.00001 -0.00039 0.00012 -0.00028 0.51337 D149 -2.28126 -0.00002 0.00022 -0.00015 0.00006 -2.28119 D150 2.50226 0.00001 -0.00033 0.00020 -0.00014 2.50213 D151 -0.29264 0.00000 0.00028 -0.00007 0.00021 -0.29243 D152 0.72491 0.00000 0.00026 0.00016 0.00042 0.72532 D153 2.47074 0.00000 0.00031 0.00023 0.00054 2.47128 D154 -3.00770 0.00000 0.00019 0.00008 0.00027 -3.00743 D155 -1.06730 0.00000 -0.00014 0.00005 -0.00010 -1.06740 D156 0.67854 0.00000 -0.00009 0.00011 0.00002 0.67856 D157 1.48328 0.00000 -0.00021 -0.00004 -0.00025 1.48303 D158 -0.01638 -0.00004 -0.00043 -0.00011 -0.00054 -0.01692 D159 2.14960 0.00001 -0.00031 0.00008 -0.00023 2.14937 D160 -1.92554 -0.00003 -0.00013 0.00023 0.00009 -1.92544 D161 0.24044 0.00001 -0.00001 0.00041 0.00040 0.24084 D162 -0.62583 0.00001 0.00010 -0.00003 0.00007 -0.62576 D163 -2.30789 0.00000 0.00018 0.00014 0.00032 -2.30756 D164 3.13192 0.00001 0.00031 0.00008 0.00040 3.13231 D165 1.05149 0.00001 0.00003 -0.00026 -0.00023 1.05126 D166 -0.63056 0.00001 0.00011 -0.00009 0.00002 -0.63054 D167 -1.47394 0.00001 0.00023 -0.00014 0.00010 -1.47385 D168 0.07410 0.00003 -0.00022 0.00022 0.00000 0.07410 D169 -2.45292 0.00002 0.00136 -0.00037 0.00099 -2.45193 D170 2.05903 0.00001 -0.00069 -0.00007 -0.00075 2.05828 D171 -0.46799 0.00000 0.00089 -0.00066 0.00023 -0.46775 D172 0.55868 0.00000 0.00016 0.00028 0.00044 0.55913 D173 3.03566 0.00000 -0.00028 -0.00019 -0.00046 3.03520 D174 2.19637 0.00000 -0.00046 -0.00024 -0.00070 2.19567 D175 -0.94831 -0.00002 -0.00010 0.00048 0.00038 -0.94793 D176 1.52866 -0.00002 -0.00053 0.00001 -0.00052 1.52814 D177 0.68937 -0.00002 -0.00072 -0.00004 -0.00076 0.68861 D178 -1.56678 0.00000 0.00006 -0.00029 -0.00023 -1.56701 D179 3.04030 0.00000 0.00016 -0.00033 -0.00017 3.04014 D180 1.28838 0.00000 -0.00056 -0.00010 -0.00067 1.28771 D181 -0.38772 0.00000 -0.00046 -0.00014 -0.00061 -0.38833 D182 1.81534 0.00002 0.00079 0.00042 0.00121 1.81654 D183 -2.87520 -0.00001 0.00104 0.00029 0.00134 -2.87386 D184 -1.15502 0.00002 -0.00080 0.00023 -0.00057 -1.15559 D185 0.43763 -0.00001 -0.00055 0.00011 -0.00044 0.43719 D186 -0.96756 0.00000 0.00108 0.00017 0.00125 -0.96631 D187 -2.64329 0.00002 0.00149 0.00034 0.00183 -2.64145 D188 1.52695 0.00000 -0.00071 0.00092 0.00021 1.52716 D189 -0.14877 0.00002 -0.00029 0.00108 0.00079 -0.14799 D190 0.77420 -0.00001 -0.00060 -0.00029 -0.00089 0.77330 D191 2.45662 -0.00001 -0.00064 -0.00026 -0.00090 2.45572 D192 -1.27870 -0.00003 -0.00009 -0.00065 -0.00073 -1.27943 D193 0.40373 -0.00003 -0.00012 -0.00061 -0.00074 0.40299 D194 0.99760 -0.00001 -0.00003 -0.00016 -0.00019 0.99741 D195 -0.99126 -0.00001 -0.00023 -0.00025 -0.00048 -0.99174 D196 -1.07159 -0.00002 -0.00046 -0.00022 -0.00068 -1.07227 D197 0.97089 -0.00003 -0.00051 -0.00026 -0.00077 0.97013 D198 -0.73281 0.00002 0.00027 0.00029 0.00055 -0.73225 D199 -0.73529 0.00001 0.00032 0.00072 0.00105 -0.73424 D200 0.74068 0.00000 0.00036 0.00023 0.00060 0.74128 D201 0.73820 -0.00001 0.00042 0.00067 0.00109 0.73929 D202 0.81022 0.00002 0.00043 0.00050 0.00093 0.81115 D203 0.91970 -0.00003 0.00012 0.00032 0.00044 0.92014 D204 -0.69864 0.00003 0.00018 0.00055 0.00073 -0.69791 D205 -0.58916 -0.00001 -0.00013 0.00037 0.00024 -0.58892 D206 1.03915 0.00003 0.00077 0.00030 0.00108 1.04023 D207 -0.95549 0.00003 0.00098 0.00046 0.00144 -0.95405 D208 -0.85208 -0.00001 -0.00033 -0.00051 -0.00084 -0.85293 D209 -0.97911 0.00002 -0.00188 -0.00018 -0.00206 -0.98116 D210 0.55771 -0.00003 -0.00032 -0.00073 -0.00104 0.55666 D211 0.43068 0.00000 -0.00187 -0.00039 -0.00226 0.42843 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.017284 0.001800 NO RMS Displacement 0.001608 0.001200 NO Predicted change in Energy=-1.397018D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.051047 1.909278 -4.046475 2 6 0 -5.285402 -1.899014 -7.033460 3 34 0 -4.785206 -0.865142 1.427792 4 6 0 -4.447724 -0.641733 -7.085847 5 48 0 -2.228856 -0.388958 0.698044 6 6 0 -4.155243 -0.133310 -8.509398 7 48 0 -5.948309 1.554594 1.126513 8 6 0 -3.272266 -1.051534 -9.339769 9 48 0 -5.819000 -2.416637 -0.568435 10 8 0 -2.632111 -0.716326 -10.341669 11 1 0 -5.092216 0.018576 -9.058277 12 34 0 -1.365686 1.670791 -3.708284 13 8 0 -5.231446 -2.773890 -6.130090 14 34 0 -5.631548 3.966925 -3.194369 15 8 0 -6.188749 -2.009855 -8.042907 16 34 0 -5.267976 -0.575196 -3.273098 17 8 0 -3.265019 -2.354628 -8.855587 18 34 0 -0.794485 1.872561 1.085119 19 1 0 -6.732035 -2.827732 -7.971560 20 34 0 -0.727386 -2.134069 -0.700465 21 1 0 -2.666401 -2.933144 -9.380472 22 48 0 -1.101376 -0.947334 -3.081265 23 16 0 -5.449340 0.716256 -6.148980 24 48 0 -1.054612 2.974838 -1.355418 25 34 0 -8.448727 1.963438 0.201210 26 1 0 -3.523398 -0.831970 -6.538632 27 34 0 -4.838022 3.977718 1.592810 28 34 0 -4.599927 -4.470024 -1.899052 29 1 0 -3.652826 0.837716 -8.459490 30 34 0 -8.515442 -2.472737 -1.119745 31 48 0 -4.307535 4.684673 -0.947327 32 48 0 -7.783324 2.598749 -2.331408 33 48 0 -8.019761 -0.859152 -3.192611 34 48 0 -4.083358 -3.017922 -4.122303 35 48 0 -2.231015 3.779434 2.456256 36 48 0 -1.962401 -4.566758 -1.163573 37 34 0 -1.793218 5.628712 -1.636252 38 34 0 -1.555885 -2.636959 -5.218504 39 48 0 -1.076119 6.405720 0.782615 40 34 0 -0.972968 5.988844 3.294203 41 48 0 -0.495654 -4.800103 -4.133852 42 34 0 -0.351194 -6.450007 -2.202475 43 48 0 -9.907497 -0.382915 -0.000879 44 34 0 -9.336442 1.277722 -4.249069 45 34 0 -12.505855 -0.033479 -0.563494 46 48 0 -11.444994 0.881982 -2.691071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.994878 0.000000 3 Se 6.180938 8.538845 0.000000 4 C 3.987831 1.511690 8.523254 0.000000 5 Cd 5.577878 8.449787 2.700779 8.097915 0.000000 6 C 4.909247 2.563857 9.983996 1.539655 9.410277 7 Cd 5.521341 8.885495 2.701611 8.632408 4.218449 8 C 6.114889 3.176476 10.874930 2.574840 10.113624 9 Cd 5.825457 6.507627 2.731444 6.892557 4.313302 10 O 6.966825 4.402607 11.965708 3.728591 11.051924 11 H 5.456826 2.795417 10.527719 2.177581 10.175987 12 Se 2.717059 6.258153 6.671083 5.123929 4.939975 13 O 5.259929 1.258728 7.807946 2.464505 7.831146 14 Se 2.730930 7.019094 6.740143 6.146932 6.760392 15 O 5.991732 1.359156 9.642326 2.412238 9.732024 16 Se 2.872566 3.986618 4.734501 3.900551 5.004088 17 O 6.475052 2.758564 10.501306 2.732175 9.808637 18 Se 6.077812 10.015211 4.851628 9.296909 2.705867 19 H 6.710683 1.958391 9.797435 3.283468 10.069174 20 Se 6.212178 7.806253 4.754530 7.539303 2.693632 21 H 7.336063 3.665658 11.206450 3.699862 10.403884 22 Cd 4.218106 5.833662 5.823139 5.227629 3.983236 23 S 2.792678 2.765650 7.768485 1.930049 7.646878 24 Cd 4.166033 8.596173 6.033990 7.578299 4.112259 25 Se 6.114356 8.790086 4.788189 8.711839 6.668388 26 H 3.742153 2.118512 8.065803 1.090877 7.364888 27 Se 6.057995 10.447425 4.845959 9.839246 5.164902 28 Se 6.753383 5.782916 4.908910 6.448397 5.387205 29 H 4.558677 3.491211 10.096552 2.169684 9.348414 30 Se 6.906419 6.762717 4.794682 7.449381 6.867871 31 Cd 4.168131 9.018990 6.055560 8.128449 5.724498 32 Cd 4.164939 6.969849 5.926115 6.650688 6.996863 33 Cd 4.913653 4.828059 5.640081 5.288101 6.992343 34 Cd 4.927889 3.342409 5.994215 3.815970 5.795375 35 Cd 7.006818 11.472958 5.399418 10.747662 4.524026 36 Cd 7.390034 7.253604 5.327791 7.527017 4.581553 37 Se 4.974048 9.899084 7.778849 8.721409 6.469241 38 Se 5.316743 4.212829 7.598756 3.978773 6.364899 39 Cd 7.237975 12.156385 8.187735 11.088147 6.892286 40 Se 8.944438 13.692188 8.061871 12.797809 6.999547 41 Cd 7.593698 6.306008 8.050842 6.451758 6.768265 42 Se 9.325604 8.270209 8.001876 8.623510 6.976743 43 Cd 7.477900 8.550995 5.339617 8.948345 7.710386 44 Se 5.326848 5.852812 7.585009 5.969186 8.818703 45 Se 9.348221 9.872974 8.016564 10.384822 10.360238 46 Cd 7.587023 8.033111 8.023108 8.402236 9.901444 6 7 8 9 10 6 C 0.000000 7 Cd 9.945597 0.000000 8 C 1.520625 11.112883 0.000000 9 Cd 8.428557 4.319750 9.235023 0.000000 10 O 2.452969 12.152096 1.235300 10.419377 0.000000 11 H 1.096474 10.335483 2.129927 8.862048 2.870417 12 Se 5.838416 6.662522 6.539091 6.811587 7.162677 13 O 3.713756 8.479855 4.136053 5.604003 5.359805 14 Se 6.873204 4.958800 8.277504 6.905108 9.056123 15 O 2.806097 9.840802 3.332582 7.494660 4.428001 16 Se 5.371432 4.935122 6.404237 3.318092 7.545356 17 O 2.417975 11.050990 1.390159 8.671998 2.300662 18 Se 10.362093 5.163789 11.107115 6.810081 11.859624 19 H 3.766834 10.128867 4.122727 7.470535 5.185058 20 Se 8.759719 6.648468 9.071156 5.101157 9.929289 21 H 3.288540 11.887281 1.977166 9.373241 2.416476 22 Cd 6.281192 6.888962 6.625141 5.543387 7.423609 23 S 2.822769 7.340611 4.248043 6.410472 5.250496 24 Cd 8.393684 5.667923 9.213008 7.237868 9.842047 25 Se 9.935042 2.697300 11.265704 5.166514 12.335577 26 H 2.184325 8.386319 2.820929 6.589705 3.907794 27 Se 10.928008 2.705865 12.135331 6.820636 13.012758 28 Se 7.918429 6.875187 8.295362 2.733693 9.446710 29 H 1.094442 9.883047 2.118721 8.806354 2.645657 30 Se 8.893325 5.277806 9.852893 2.752797 11.078918 31 Cd 8.967780 4.097602 10.218069 7.270260 10.965012 32 Cd 7.667769 4.051513 9.098975 5.667516 10.084097 33 Cd 6.612834 5.363946 7.769380 3.762368 8.953000 34 Cd 5.250977 7.206665 5.634403 4.000497 6.788517 35 Cd 11.800754 4.531711 12.789396 7.772624 13.570542 36 Cd 8.855799 7.655253 8.995706 4.455397 9.975559 37 Se 9.274707 6.441746 10.303273 9.059514 10.804977 38 Se 4.884149 8.781899 4.737548 6.312356 5.576191 39 Cd 11.772061 6.884034 12.763085 10.107137 13.300163 40 Se 13.672331 7.008243 14.644826 10.442993 15.285583 41 Cd 7.370004 9.888634 6.990202 6.836017 7.731667 42 Se 9.703027 10.319085 9.413668 6.988209 10.213919 43 Cd 10.273540 4.549738 11.475548 4.601516 12.648096 44 Se 6.854650 6.360266 8.253174 6.290290 9.275993 45 Se 11.527362 6.955537 12.779616 7.098837 13.912936 46 Cd 9.382123 6.726061 10.711543 6.858446 11.779353 11 12 13 14 15 11 H 0.000000 12 Se 6.726014 0.000000 13 O 4.048646 6.369021 0.000000 14 Se 7.089835 4.871747 7.363227 0.000000 15 O 2.519502 7.456410 2.271354 7.716262 0.000000 16 Se 5.818226 4.523462 3.605273 4.557328 5.065289 17 O 3.001971 6.804865 3.386879 8.809761 3.054098 18 Se 11.171224 4.831532 9.661023 6.789518 11.291240 19 H 3.459975 8.198167 2.376065 8.378544 0.984466 20 Se 9.671538 4.891970 7.083555 8.215382 9.151687 21 H 3.834193 7.420363 4.143645 9.729898 3.879236 22 Cd 7.251514 2.705104 5.448771 6.684698 7.185277 23 S 3.013023 4.852253 3.496992 4.396564 3.400790 24 Cd 9.185629 2.708004 8.561034 5.031334 9.794337 25 Se 10.039261 8.095632 8.536892 4.845659 9.426560 26 H 3.087593 4.350909 2.618279 6.217539 3.279383 27 Se 11.365962 6.743933 10.265582 4.852513 11.424647 28 Se 8.464300 7.172395 4.601887 8.597918 6.806155 29 H 1.761073 5.338444 4.578410 6.436521 3.835767 30 Se 8.996966 8.659582 5.998239 7.354600 7.318329 31 Cd 9.390192 5.035955 9.129337 2.705064 9.934935 32 Cd 7.690913 6.628950 7.057430 2.691978 7.510202 33 Cd 6.614149 7.137454 4.479923 5.384662 5.310565 34 Cd 5.882342 5.435180 2.325696 7.214294 4.562895 35 Cd 12.446485 6.572421 11.210440 6.597601 12.625845 36 Cd 9.651289 6.763035 6.210259 9.508444 8.469062 37 Se 9.871346 4.487899 10.130138 4.463412 10.895579 38 Se 5.856737 4.568769 3.789391 8.019940 5.462046 39 Cd 12.400314 6.532348 12.219552 6.520433 13.223113 40 Se 14.324666 8.236178 13.554978 8.239665 14.822740 41 Cd 8.282392 6.542976 5.524331 10.203961 7.448324 42 Se 10.550918 8.321299 7.263391 11.720856 9.375641 43 Cd 10.265699 9.535465 8.071520 6.884999 9.008342 44 Se 6.536619 7.998743 6.066695 4.697919 5.925314 45 Se 11.275021 11.700325 9.561060 8.377399 9.987668 46 Cd 9.035739 10.161171 7.987518 6.600480 8.039465 16 17 18 19 20 16 Se 0.000000 17 O 6.192124 0.000000 18 Se 6.708031 11.081079 0.000000 19 H 5.412296 3.609090 11.805537 0.000000 20 Se 5.446603 8.543667 4.387015 9.455464 0.000000 21 H 7.044723 0.984138 11.667368 4.304128 8.929771 22 Cd 4.187581 6.324921 5.040312 7.691242 2.686339 23 S 3.157759 4.639754 8.679683 4.186522 7.752904 24 Cd 5.833753 9.462645 2.690520 10.472645 5.161102 25 Se 5.350949 11.293454 7.705645 9.627903 8.787587 26 H 3.711226 2.784515 8.537157 4.041250 6.602829 27 Se 6.677645 12.318359 4.586897 11.890275 7.714298 28 Se 4.183776 7.392581 7.975904 6.642166 4.678661 29 H 5.612815 3.240115 10.017015 4.811976 8.808642 30 Se 4.334008 9.350087 9.129962 7.089001 7.806684 31 Cd 5.830769 10.638570 4.937644 10.566659 7.705430 32 Cd 4.157846 9.354996 7.813058 7.897040 8.651348 33 Cd 2.767568 7.544092 8.829827 5.326528 7.811206 34 Cd 2.844535 4.849083 7.864525 4.676371 4.873676 35 Cd 7.810981 12.909441 2.753143 13.139756 6.869884 36 Cd 5.595488 8.109094 6.919933 8.492485 2.767256 37 Se 7.296689 10.863642 4.744681 11.663597 7.891291 38 Se 4.670663 4.028551 7.787886 5.865854 4.620821 39 Cd 9.096903 13.207192 4.551962 13.924137 8.674626 40 Se 10.230500 14.915912 4.675007 15.421293 9.055352 41 Cd 6.431625 5.995374 8.476521 7.583581 4.353112 42 Se 7.735269 8.338249 8.959349 9.333721 4.585289 43 Cd 5.680628 11.243487 9.450584 8.921460 9.371787 44 Se 4.575832 8.442520 10.088231 6.123286 9.917094 45 Se 7.747406 12.630898 11.979444 9.799199 11.965098 46 Cd 6.373201 10.741923 11.343465 7.991091 11.310447 21 22 23 24 25 21 H 0.000000 22 Cd 6.787691 0.000000 23 S 5.612968 5.575230 0.000000 24 Cd 10.094732 4.285343 6.884262 0.000000 25 Se 12.215582 8.557499 7.132790 7.623579 0.000000 26 H 3.636678 4.222900 2.501617 6.888571 8.803332 27 Se 13.148721 7.750202 8.422954 4.900205 4.362461 28 Se 7.878589 5.103610 6.758764 8.263823 7.785486 29 H 4.005075 6.214628 2.929279 7.860398 9.963717 30 Se 10.132268 7.819385 6.698049 9.240974 4.629149 31 Cd 11.482264 6.822950 6.641479 3.697511 5.086622 32 Cd 10.318626 7.601672 4.854392 6.809521 2.694538 33 Cd 8.440943 6.919843 4.222451 8.160151 4.434980 34 Cd 5.446401 3.776679 4.462893 7.262377 7.909688 35 Cd 13.614565 7.367669 9.684563 4.069417 6.858791 36 Cd 8.407243 4.185587 8.057497 7.598457 9.304757 37 Se 11.577598 6.768389 7.606850 2.769017 7.817051 38 Se 4.317748 2.762101 5.221957 6.831323 9.901930 39 Cd 13.893585 8.306479 9.977077 4.042598 8.627122 40 Se 15.592208 9.421976 11.705203 5.541649 9.036452 41 Cd 5.977014 4.039638 7.683096 8.275376 11.304407 42 Se 8.321787 5.622674 9.639571 9.488941 11.921988 43 Cd 12.120804 9.346395 7.673492 9.564667 2.770239 44 Se 9.410214 8.609933 4.362851 8.935442 4.589470 45 Se 13.526344 11.714795 9.030734 11.866258 4.586146 46 Cd 11.677627 10.511379 6.923328 10.682887 4.302611 26 27 28 29 30 26 H 0.000000 27 Se 9.538433 0.000000 28 Se 5.993334 9.144077 0.000000 29 H 2.548391 10.597785 8.491670 0.000000 30 Se 7.548308 7.905046 4.464049 9.406168 0.000000 31 Cd 7.893727 2.689516 9.208678 8.465242 8.304500 32 Cd 6.900547 5.096651 7.764567 7.597082 5.265367 33 Cd 5.604809 7.511261 5.138770 7.049078 2.673224 34 Cd 3.306143 9.064823 2.705234 5.819149 5.381074 35 Cd 10.190354 2.753423 9.624657 11.394243 9.558842 36 Cd 6.728790 9.427349 2.739859 9.235599 6.879621 37 Se 8.292604 4.735341 10.484806 8.542153 10.539855 38 Se 2.978562 10.045914 4.862621 5.193700 8.078504 39 Cd 10.581777 4.550112 11.742673 11.093178 11.738377 40 Se 12.235720 4.677392 12.227536 13.109732 12.164300 41 Cd 5.540423 11.344645 4.684906 7.775853 8.877977 42 Se 7.773511 11.969681 4.697248 10.156866 9.145815 43 Cd 9.148802 6.874194 6.962601 10.590512 2.749005 44 Se 6.594269 7.851963 7.809849 7.086942 4.953044 45 Se 10.817781 8.918241 9.163533 11.894615 4.709860 46 Cd 8.971792 8.460928 8.725034 9.695077 4.722868 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.283441 0.000000 33 Cd 7.039596 3.571366 0.000000 34 Cd 8.334308 6.960177 4.584745 0.000000 35 Cd 4.088492 7.425893 9.323935 9.639121 0.000000 36 Cd 9.546485 9.305454 7.386132 3.956189 9.101331 37 Se 2.772655 6.748725 9.126033 9.283828 4.512218 38 Se 8.911837 8.633017 7.003324 2.781170 10.026357 39 Cd 4.049290 8.317257 10.807171 11.041138 3.321481 40 Se 5.550745 9.461564 11.774171 12.074805 2.677000 41 Cd 10.707258 10.540492 8.545714 4.005986 10.956709 42 Se 11.883145 11.710388 9.541748 5.421623 11.396446 43 Cd 7.611555 4.339792 3.738649 7.605918 9.071441 44 Se 6.913661 2.799055 2.723230 6.787011 10.084991 45 Se 9.466822 5.688272 5.264886 9.618237 11.367917 46 Cd 8.273114 4.060108 3.874960 8.452892 10.944753 36 37 38 39 40 36 Cd 0.000000 37 Se 10.207823 0.000000 38 Se 4.509085 9.011669 0.000000 39 Cd 11.178927 2.639865 10.863409 0.000000 40 Se 11.500933 5.011176 12.133031 2.548038 0.000000 41 Cd 3.320897 10.801939 2.641922 12.250676 13.107449 42 Se 2.687366 12.177664 5.008697 13.217640 13.613416 43 Cd 9.054332 10.230133 10.102165 11.166586 11.457865 44 Se 9.902257 9.091653 8.763652 10.947471 12.208329 45 Se 11.492394 12.164366 12.179863 13.187651 13.570470 46 Cd 11.042717 10.807445 10.796544 12.251193 13.098354 41 42 43 44 45 41 Cd 0.000000 42 Se 2.544262 0.000000 43 Cd 11.188199 11.531676 0.000000 44 Se 10.729062 12.026680 4.596840 0.000000 45 Se 13.405711 13.841744 2.681437 5.034669 0.000000 46 Cd 12.419975 13.306736 3.346789 2.651408 2.547563 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.187084 -0.206269 2.824283 2 6 0 4.700393 0.636455 3.416902 3 34 0 -0.494133 0.119435 -3.340425 4 6 0 3.571176 -0.052231 4.148877 5 48 0 -0.765552 -2.354207 -2.290838 6 6 0 3.824953 -0.261994 5.652916 7 48 0 -2.316991 1.554258 -1.955805 8 6 0 4.952749 -1.229832 5.974887 9 48 0 1.937225 1.002837 -2.463564 10 8 0 5.111759 -1.811475 7.053021 11 1 0 4.055091 0.694949 6.136189 12 34 0 -0.393856 -2.906485 2.604077 13 8 0 4.992318 0.468941 2.204006 14 34 0 -2.242166 1.583399 3.002344 15 8 0 5.385202 1.537669 4.169334 16 34 0 1.667571 0.708251 0.830406 17 8 0 5.827926 -1.392714 4.907144 18 34 0 -3.032602 -3.528872 -1.395092 19 1 0 6.100855 1.983440 3.661099 20 34 0 1.303269 -4.021038 -1.846643 21 1 0 6.535543 -2.044490 5.114491 22 48 0 1.516204 -3.476229 0.775239 23 16 0 2.022547 1.081621 3.945855 24 48 0 -2.727246 -3.105789 1.244351 25 34 0 -1.977540 4.099608 -1.130339 26 1 0 3.375967 -1.000934 3.647012 27 34 0 -4.733666 0.718587 -1.070911 28 34 0 4.262121 -0.419529 -2.251866 29 1 0 2.920316 -0.651761 6.129905 30 34 0 2.505445 3.684105 -2.207009 31 48 0 -4.109537 0.313039 1.513560 32 48 0 -1.307766 3.551784 1.421489 33 48 0 2.118365 3.408391 0.423633 34 48 0 4.087651 -0.731870 0.429607 35 48 0 -5.232467 -1.907760 -1.730334 36 48 0 3.737767 -3.062597 -2.747929 37 34 0 -4.799737 -2.066438 2.758282 38 34 0 4.085198 -3.181677 1.746174 39 48 0 -6.750008 -2.729950 1.107500 40 34 0 -7.665960 -2.920496 -1.262568 41 48 0 5.302309 -4.497919 -0.194418 42 34 0 5.734314 -4.859952 -2.675461 43 48 0 0.271434 5.285885 -2.229923 44 34 0 0.932678 4.975955 2.308538 45 34 0 0.488078 7.915901 -1.754335 46 48 0 0.677605 7.000426 0.615488 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0099418 0.0094344 0.0067044 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5421.3573160234 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20371 LenP2D= 51235. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7544 S= 0.5022 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) = -1384.41523087 A.U. after 9 cycles Convg = 0.9490D-08 -V/T = 2.1930 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20371 LenP2D= 51235. 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 0.000036716 -0.000021167 0.000012661 2 6 0.000035258 0.000061228 0.000056178 3 34 0.000040881 0.000031080 0.000023558 4 6 0.000047592 -0.000086934 -0.000044492 5 48 -0.000040603 -0.000030936 -0.000022087 6 6 -0.000035781 0.000030296 -0.000005566 7 48 -0.000037043 0.000042532 -0.000015216 8 6 0.000026728 -0.000025643 -0.000048471 9 48 -0.000041456 0.000011870 -0.000009211 10 8 -0.000026948 -0.000009930 0.000048453 11 1 0.000011758 0.000003516 0.000007837 12 34 -0.000014362 -0.000011478 0.000015907 13 8 0.000004569 -0.000028331 0.000024935 14 34 -0.000029516 -0.000002025 0.000018653 15 8 -0.000045297 0.000020752 -0.000072381 16 34 0.000030747 0.000017146 -0.000001920 17 8 0.000014597 0.000022611 -0.000011121 18 34 0.000006486 0.000009476 0.000031226 19 1 0.000001563 -0.000005198 0.000005682 20 34 0.000012825 0.000045816 -0.000000189 21 1 -0.000008054 0.000009795 0.000004212 22 48 0.000005554 0.000016239 0.000014205 23 16 -0.000059069 0.000001356 0.000018461 24 48 -0.000026455 0.000004270 -0.000031066 25 34 0.000020426 -0.000001228 0.000031867 26 1 0.000002191 0.000007528 -0.000003689 27 34 0.000006788 -0.000027289 0.000005132 28 34 -0.000032887 -0.000000965 -0.000002647 29 1 -0.000007871 0.000003475 0.000020324 30 34 0.000099048 -0.000017111 -0.000001749 31 48 0.000048582 0.000006439 -0.000002840 32 48 -0.000026807 -0.000023595 -0.000037217 33 48 -0.000103594 0.000018683 0.000046787 34 48 0.000054393 0.000030211 -0.000001149 35 48 0.000017679 -0.000005686 -0.000004361 36 48 -0.000028698 -0.000046172 -0.000033755 37 34 0.000004510 -0.000002147 0.000010659 38 34 0.000001911 -0.000033337 -0.000016387 39 48 -0.000017883 0.000001504 0.000003197 40 34 -0.000004027 0.000005865 0.000000456 41 48 0.000007071 0.000006683 0.000001271 42 34 0.000031724 0.000008307 0.000002049 43 48 -0.000025353 -0.000049532 -0.000055691 44 34 0.000015395 0.000008408 -0.000037582 45 34 0.000010404 0.000026783 0.000012401 46 48 0.000016309 -0.000023161 0.000042674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103594 RMS 0.000029594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000077391 RMS 0.000015008 Search for a local minimum. Step number 46 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 DE= -3.75D-06 DEPred=-1.40D-06 R= 2.68D+00 SS= 1.41D+00 RLast= 2.31D-02 DXNew= 1.8413D+00 6.9167D-02 Trust test= 2.68D+00 RLast= 2.31D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 0 ITU= -1 1 1 1 1 -1 1 0 -1 1 -1 1 1 0 -1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00133 0.00319 0.00532 0.00670 0.00705 Eigenvalues --- 0.00757 0.00960 0.00977 0.01102 0.01120 Eigenvalues --- 0.01288 0.01333 0.01391 0.01484 0.01560 Eigenvalues --- 0.01623 0.01797 0.01942 0.02134 0.02184 Eigenvalues --- 0.02363 0.02702 0.03113 0.03258 0.03597 Eigenvalues --- 0.04102 0.04260 0.04407 0.04565 0.04690 Eigenvalues --- 0.04845 0.05035 0.05071 0.05194 0.05311 Eigenvalues --- 0.05333 0.05487 0.05657 0.05793 0.06259 Eigenvalues --- 0.06449 0.06692 0.06977 0.07201 0.07391 Eigenvalues --- 0.07489 0.07514 0.07655 0.07863 0.08045 Eigenvalues --- 0.08168 0.08299 0.08330 0.08411 0.08497 Eigenvalues --- 0.08618 0.08672 0.08803 0.08890 0.08915 Eigenvalues --- 0.08950 0.09041 0.09080 0.09120 0.09219 Eigenvalues --- 0.09363 0.09390 0.09418 0.09468 0.09557 Eigenvalues --- 0.09651 0.09727 0.09775 0.09829 0.09937 Eigenvalues --- 0.10050 0.10103 0.10176 0.10241 0.10273 Eigenvalues --- 0.10499 0.10620 0.10732 0.10957 0.11179 Eigenvalues --- 0.11492 0.11782 0.11827 0.12014 0.12067 Eigenvalues --- 0.12393 0.12467 0.12847 0.13110 0.13332 Eigenvalues --- 0.13720 0.13978 0.14081 0.14255 0.14705 Eigenvalues --- 0.15012 0.15233 0.15464 0.16066 0.16203 Eigenvalues --- 0.16260 0.16607 0.17116 0.17678 0.17980 Eigenvalues --- 0.21010 0.22032 0.23123 0.24484 0.25250 Eigenvalues --- 0.26754 0.27168 0.28120 0.29709 0.29831 Eigenvalues --- 0.33725 0.37128 0.37287 0.37377 0.39757 Eigenvalues --- 0.41826 0.42917 0.55321 0.55998 0.69857 Eigenvalues --- 0.71159 1.98775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-2.73584448D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55230 -0.52338 -0.24180 0.28149 -0.06861 Iteration 1 RMS(Cart)= 0.00092562 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.13450 0.00000 -0.00019 -0.00003 -0.00022 5.13428 R2 5.16071 0.00001 0.00020 0.00000 0.00020 5.16091 R3 5.42836 -0.00003 -0.00068 -0.00001 -0.00069 5.42767 R4 5.27740 0.00002 0.00053 0.00013 0.00067 5.27806 R5 2.85668 -0.00004 -0.00024 -0.00005 -0.00029 2.85639 R6 2.37865 0.00004 -0.00017 0.00019 0.00001 2.37867 R7 2.56843 0.00008 0.00005 0.00017 0.00021 2.56865 R8 5.10373 -0.00003 -0.00014 -0.00017 -0.00031 5.10342 R9 5.10530 0.00000 0.00025 0.00009 0.00034 5.10565 R10 5.16168 0.00002 0.00027 -0.00002 0.00025 5.16194 R11 2.90953 -0.00002 0.00016 -0.00012 0.00004 2.90957 R12 3.64726 0.00003 -0.00010 0.00014 0.00003 3.64730 R13 2.06146 0.00000 0.00004 0.00000 0.00003 2.06149 R14 5.11335 0.00001 -0.00002 0.00011 0.00010 5.11344 R15 5.09023 -0.00001 -0.00008 -0.00014 -0.00022 5.09001 R16 2.87356 0.00002 0.00005 -0.00002 0.00002 2.87359 R17 2.07204 -0.00002 -0.00004 -0.00002 -0.00006 2.07198 R18 2.06820 0.00000 0.00002 0.00001 0.00002 2.06822 R19 5.09716 -0.00003 -0.00019 -0.00022 -0.00041 5.09675 R20 5.11334 -0.00002 0.00006 -0.00016 -0.00009 5.11325 R21 2.33438 -0.00006 0.00009 -0.00020 -0.00011 2.33427 R22 2.62702 -0.00003 -0.00001 -0.00010 -0.00011 2.62691 R23 5.16593 0.00001 0.00037 0.00008 0.00045 5.16638 R24 5.20203 -0.00005 0.00008 -0.00024 -0.00016 5.20187 R25 5.11191 -0.00002 -0.00039 0.00003 -0.00036 5.11155 R26 5.11739 -0.00002 0.00001 0.00000 0.00001 5.11740 R27 5.11183 0.00002 0.00037 0.00007 0.00043 5.11226 R28 5.08710 0.00001 0.00046 -0.00004 0.00041 5.08752 R29 1.86037 0.00000 -0.00003 0.00001 -0.00002 1.86036 R30 5.22995 0.00005 0.00087 0.00038 0.00126 5.23120 R31 5.37539 0.00001 0.00020 0.00015 0.00035 5.37574 R32 1.85975 -0.00001 0.00000 -0.00003 -0.00003 1.85972 R33 5.08435 0.00001 0.00001 0.00007 0.00008 5.08442 R34 5.20269 -0.00001 0.00002 -0.00014 -0.00012 5.20256 R35 5.07645 -0.00002 -0.00009 -0.00007 -0.00016 5.07629 R36 5.22936 0.00003 0.00049 0.00025 0.00074 5.23010 R37 5.21961 0.00001 0.00042 0.00002 0.00044 5.22006 R38 5.23268 -0.00001 0.00000 -0.00005 -0.00006 5.23263 R39 5.09194 0.00001 0.00013 0.00010 0.00024 5.09217 R40 5.23499 0.00001 0.00045 0.00023 0.00068 5.23567 R41 5.08245 0.00000 0.00008 -0.00003 0.00005 5.08250 R42 5.20322 0.00000 0.00002 -0.00001 0.00001 5.20323 R43 5.11215 0.00000 0.00040 -0.00005 0.00035 5.11250 R44 5.17758 0.00001 -0.00017 -0.00007 -0.00024 5.17734 R45 5.05166 -0.00003 -0.00044 -0.00009 -0.00053 5.05113 R46 5.19487 0.00000 -0.00044 -0.00009 -0.00053 5.19434 R47 5.23956 -0.00002 -0.00007 -0.00014 -0.00021 5.23935 R48 5.28945 -0.00001 0.00013 -0.00004 0.00009 5.28954 R49 5.14616 -0.00001 -0.00025 -0.00002 -0.00026 5.14590 R50 5.25565 -0.00001 -0.00128 0.00002 -0.00126 5.25439 R51 6.27669 0.00000 0.00028 0.00011 0.00039 6.27708 R52 5.05880 0.00000 0.00009 0.00002 0.00011 5.05890 R53 6.27559 0.00000 0.00002 0.00000 0.00002 6.27560 R54 5.07839 0.00001 0.00038 -0.00003 0.00035 5.07874 R55 4.98862 0.00000 0.00004 0.00004 0.00007 4.98870 R56 4.99251 0.00000 0.00002 0.00004 0.00006 4.99257 R57 4.81509 0.00000 -0.00001 -0.00004 -0.00005 4.81504 R58 4.80796 0.00000 -0.00004 0.00000 -0.00004 4.80792 R59 5.06718 -0.00001 -0.00006 -0.00012 -0.00018 5.06700 R60 6.32451 -0.00002 -0.00048 -0.00033 -0.00081 6.32371 R61 5.01043 0.00001 0.00019 0.00005 0.00024 5.01067 R62 4.81420 -0.00001 0.00001 -0.00005 -0.00004 4.81415 A1 2.21341 0.00000 0.00031 0.00007 0.00038 2.21378 A2 1.88522 0.00001 0.00034 -0.00005 0.00029 1.88551 A3 2.15444 0.00002 -0.00023 0.00007 -0.00016 2.15428 A4 1.89915 0.00000 0.00026 -0.00011 0.00015 1.89930 A5 1.84108 -0.00002 -0.00043 -0.00005 -0.00048 1.84060 A6 1.18218 -0.00001 -0.00018 -0.00005 -0.00023 1.18196 A7 2.18853 0.00002 -0.00006 0.00012 0.00006 2.18859 A8 1.99367 -0.00003 0.00007 -0.00021 -0.00015 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0.07435 D169 -2.45193 0.00001 0.00007 0.00004 0.00011 -2.45182 D170 2.05828 0.00001 -0.00025 0.00009 -0.00015 2.05813 D171 -0.46775 0.00000 -0.00017 -0.00012 -0.00029 -0.46804 D172 0.55913 0.00000 -0.00001 0.00001 -0.00001 0.55912 D173 3.03520 -0.00001 -0.00026 -0.00018 -0.00044 3.03476 D174 2.19567 -0.00001 -0.00034 -0.00022 -0.00056 2.19511 D175 -0.94793 -0.00002 0.00013 0.00006 0.00019 -0.94774 D176 1.52814 -0.00002 -0.00012 -0.00013 -0.00025 1.52790 D177 0.68861 -0.00002 -0.00020 -0.00016 -0.00036 0.68825 D178 -1.56701 0.00000 -0.00007 -0.00013 -0.00020 -1.56721 D179 3.04014 0.00000 -0.00008 -0.00019 -0.00026 3.03987 D180 1.28771 0.00001 -0.00019 0.00000 -0.00018 1.28753 D181 -0.38833 0.00000 -0.00020 -0.00005 -0.00025 -0.38858 D182 1.81654 0.00001 0.00054 0.00012 0.00066 1.81721 D183 -2.87386 -0.00001 0.00044 0.00000 0.00044 -2.87342 D184 -1.15559 0.00002 -0.00011 0.00020 0.00009 -1.15550 D185 0.43719 -0.00001 -0.00021 0.00007 -0.00014 0.43706 D186 -0.96631 -0.00001 0.00045 0.00003 0.00047 -0.96583 D187 -2.64145 0.00001 0.00070 0.00015 0.00085 -2.64061 D188 1.52716 0.00000 0.00028 0.00028 0.00056 1.52772 D189 -0.14799 0.00002 0.00053 0.00040 0.00093 -0.14705 D190 0.77330 -0.00001 -0.00058 -0.00010 -0.00068 0.77263 D191 2.45572 -0.00001 -0.00063 -0.00009 -0.00073 2.45500 D192 -1.27943 -0.00001 -0.00036 -0.00035 -0.00071 -1.28014 D193 0.40299 -0.00002 -0.00042 -0.00034 -0.00076 0.40223 D194 0.99741 -0.00001 -0.00012 -0.00016 -0.00028 0.99713 D195 -0.99174 0.00000 -0.00020 -0.00013 -0.00033 -0.99207 D196 -1.07227 -0.00001 -0.00023 -0.00013 -0.00035 -1.07262 D197 0.97013 -0.00002 -0.00026 -0.00025 -0.00051 0.96961 D198 -0.73225 0.00001 0.00026 0.00024 0.00050 -0.73176 D199 -0.73424 0.00001 0.00050 0.00048 0.00097 -0.73326 D200 0.74128 0.00000 0.00021 0.00012 0.00032 0.74160 D201 0.73929 0.00000 0.00045 0.00036 0.00080 0.74010 D202 0.81115 0.00001 0.00033 0.00024 0.00057 0.81173 D203 0.92014 -0.00002 -0.00013 0.00009 -0.00004 0.92010 D204 -0.69791 0.00002 0.00031 0.00038 0.00068 -0.69722 D205 -0.58892 -0.00001 -0.00016 0.00023 0.00007 -0.58885 D206 1.04023 0.00002 0.00043 0.00017 0.00060 1.04083 D207 -0.95405 0.00002 0.00048 0.00029 0.00077 -0.95328 D208 -0.85293 -0.00001 -0.00026 -0.00027 -0.00053 -0.85346 D209 -0.98116 0.00002 -0.00047 0.00003 -0.00044 -0.98160 D210 0.55666 -0.00002 -0.00049 -0.00036 -0.00085 0.55582 D211 0.42843 0.00001 -0.00069 -0.00006 -0.00075 0.42768 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.008265 0.001800 NO RMS Displacement 0.000926 0.001200 YES Predicted change in Energy=-5.774633D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.050208 1.908858 -4.045218 2 6 0 -5.285458 -1.899359 -7.033282 3 34 0 -4.785568 -0.864337 1.428233 4 6 0 -4.447741 -0.642285 -7.085658 5 48 0 -2.229402 -0.388770 0.698052 6 6 0 -4.156438 -0.132939 -8.509146 7 48 0 -5.948722 1.555448 1.125925 8 6 0 -3.273898 -1.050513 -9.340721 9 48 0 -5.818795 -2.415719 -0.568558 10 8 0 -2.636484 -0.715089 -10.344221 11 1 0 -5.093777 0.019421 -9.057207 12 34 0 -1.364858 1.670499 -3.707790 13 8 0 -5.231898 -2.774106 -6.129753 14 34 0 -5.631130 3.967051 -3.194875 15 8 0 -6.188501 -2.010172 -8.043156 16 34 0 -5.267395 -0.575111 -3.271978 17 8 0 -3.263408 -2.353072 -8.855328 18 34 0 -0.794340 1.872257 1.085797 19 1 0 -6.731808 -2.828024 -7.971795 20 34 0 -0.728268 -2.134260 -0.700126 21 1 0 -2.664948 -2.931108 -9.380892 22 48 0 -1.101234 -0.947555 -3.081009 23 16 0 -5.448842 0.715348 -6.147688 24 48 0 -1.054207 2.974493 -1.354832 25 34 0 -8.448907 1.962824 0.199980 26 1 0 -3.522963 -0.832784 -6.539264 27 34 0 -4.837702 3.978206 1.592099 28 34 0 -4.600793 -4.470000 -1.899264 29 1 0 -3.654051 0.838088 -8.458702 30 34 0 -8.515025 -2.473547 -1.120300 31 48 0 -4.306501 4.684964 -0.947974 32 48 0 -7.782854 2.597893 -2.332661 33 48 0 -8.019827 -0.859616 -3.192650 34 48 0 -4.082707 -3.017653 -4.122229 35 48 0 -2.230977 3.779411 2.456300 36 48 0 -1.963557 -4.567245 -1.163297 37 34 0 -1.792005 5.628471 -1.636526 38 34 0 -1.555583 -2.637948 -5.217979 39 48 0 -1.076015 6.405881 0.782584 40 34 0 -0.973176 5.989060 3.294166 41 48 0 -0.495063 -4.800685 -4.132717 42 34 0 -0.350460 -6.449911 -2.200802 43 48 0 -9.907403 -0.384158 -0.001718 44 34 0 -9.336185 1.276763 -4.250149 45 34 0 -12.505590 -0.032859 -0.563507 46 48 0 -11.444329 0.881891 -2.691163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.995687 0.000000 3 Se 6.179808 8.539227 0.000000 4 C 3.988814 1.511538 8.523484 0.000000 5 Cd 5.576113 8.449549 2.700614 8.097619 0.000000 6 C 4.909875 2.563805 9.984099 1.539678 9.410175 7 Cd 5.519962 8.885284 2.701791 8.632096 4.218578 8 C 6.115790 3.176663 10.876129 2.574853 10.114635 9 Cd 5.823833 6.507206 2.731578 6.891839 4.312373 10 O 6.968583 4.402485 11.967937 3.728832 11.054591 11 H 5.457017 2.795484 10.527130 2.177664 10.175280 12 Se 2.716942 6.258904 6.671235 5.124756 4.939582 13 O 5.260402 1.258736 7.808302 2.464410 7.830946 14 Se 2.731036 7.019090 6.740209 6.146917 6.760163 15 O 5.992879 1.359270 9.643048 2.412087 9.732016 16 Se 2.872202 3.987651 4.733688 3.901346 5.002526 17 O 6.474586 2.759419 10.501664 2.731514 9.807890 18 Se 6.076950 10.015721 4.851402 9.297469 2.705918 19 H 6.711709 1.958355 9.798185 3.283238 10.069154 20 Se 6.210613 7.805896 4.754398 7.538931 2.693518 21 H 7.335777 3.666449 11.207397 3.699346 10.403763 22 Cd 4.217256 5.833877 5.823616 5.227764 3.983252 23 S 2.793031 2.765441 7.767234 1.930067 7.645131 24 Cd 4.165306 8.596669 6.033666 7.578887 4.111806 25 Se 6.113360 8.788853 4.787640 8.710708 6.667857 26 H 3.743641 2.118496 8.066980 1.090895 7.365404 27 Se 6.056541 10.447174 4.845595 9.838926 5.164593 28 Se 6.752636 5.782310 4.909907 6.447752 5.387577 29 H 4.558765 3.490977 10.096042 2.169493 9.347778 30 Se 6.906171 6.761889 4.795146 7.448611 6.867441 31 Cd 4.167178 9.019015 6.055626 8.128389 5.724205 32 Cd 4.164165 6.968365 5.925798 6.649265 6.996157 33 Cd 4.914183 4.827866 5.640303 5.287962 6.992015 34 Cd 4.927220 3.342367 5.994866 3.815433 5.794901 35 Cd 7.005591 11.473031 5.398820 10.747763 4.523845 36 Cd 7.389147 7.253231 5.328349 7.526675 4.582024 37 Se 4.973611 9.899364 7.778864 8.721718 6.469061 38 Se 5.317138 4.213407 7.599384 3.979380 6.364924 39 Cd 7.237175 12.156651 8.187412 11.088481 6.892368 40 Se 8.943307 13.692301 8.061333 12.797972 6.999617 41 Cd 7.593726 6.307047 8.051548 6.452582 6.768253 42 Se 9.325182 8.271311 8.002420 8.624271 6.976475 43 Cd 7.477603 8.549919 5.339338 8.947444 7.709825 44 Se 5.327579 5.851664 7.585279 5.968228 8.818450 45 Se 9.348052 9.872797 8.016055 10.384546 10.359452 46 Cd 7.586907 8.032499 8.022333 8.401604 9.900315 6 7 8 9 10 6 C 0.000000 7 Cd 9.944723 0.000000 8 C 1.520637 11.112894 0.000000 9 Cd 8.427778 4.319528 9.235319 0.000000 10 O 2.452888 12.152799 1.235240 10.420309 0.000000 11 H 1.096444 10.333755 2.130047 8.860740 2.869529 12 Se 5.839377 6.662571 6.540508 6.810984 7.165911 13 O 3.714012 8.479607 4.137010 5.603550 5.360734 14 Se 6.872126 4.958428 8.276709 6.904528 9.055578 15 O 2.805428 9.840894 3.331596 7.494716 4.425942 16 Se 5.371933 4.934070 6.405441 3.316679 7.547046 17 O 2.417919 11.050469 1.390099 8.672052 2.300614 18 Se 10.362791 5.164265 11.108693 6.809462 11.863101 19 H 3.766266 10.128996 4.121971 7.470709 5.183105 20 Se 8.760047 6.648424 9.072740 5.099999 9.932971 21 H 3.288500 11.887201 1.977137 9.373878 2.416517 22 Cd 6.281922 6.889228 6.626845 5.542860 7.427334 23 S 2.822477 7.339012 4.247835 6.408365 5.250371 24 Cd 8.394295 5.667815 9.214235 7.236982 9.845087 25 Se 9.933095 2.697083 11.264364 5.165247 12.334328 26 H 2.184378 8.387078 2.820922 6.589829 3.908631 27 Se 10.927066 2.705816 12.135075 6.820063 13.013382 28 Se 7.918212 6.875660 8.296314 2.733930 9.448554 29 H 1.094454 9.881559 2.118794 8.804984 2.646315 30 Se 8.892174 5.278659 9.852398 2.752711 11.078363 31 Cd 8.966941 4.097782 10.217640 7.269848 10.965354 32 Cd 7.665331 4.051240 9.096948 5.666206 10.081968 33 Cd 6.612031 5.363963 7.769109 3.761895 8.952443 34 Cd 5.250909 7.206829 5.635288 4.000613 6.790180 35 Cd 11.800631 4.531836 12.790057 7.771863 13.572705 36 Cd 8.856257 7.655681 8.997480 4.454844 9.979043 37 Se 9.274551 6.441968 10.303372 9.058951 10.806381 38 Se 4.885825 8.782332 4.740206 6.312010 5.580689 39 Cd 11.772061 6.883884 12.763613 10.106442 13.302220 40 Se 13.672242 7.008156 14.645453 10.442269 15.287833 41 Cd 7.372017 9.889193 6.993498 6.836184 7.736961 42 Se 9.704885 10.319566 9.416922 6.988677 10.219069 43 Cd 10.271954 4.550253 11.474511 4.600572 12.646863 44 Se 6.852452 6.360405 8.251149 6.289720 9.273143 45 Se 11.526124 6.954813 12.778860 7.098682 13.911401 46 Cd 9.380413 6.724993 10.710124 6.857574 11.777002 11 12 13 14 15 11 H 0.000000 12 Se 6.726600 0.000000 13 O 4.048810 6.369805 0.000000 14 Se 7.087980 4.872197 7.363158 0.000000 15 O 2.519120 7.457229 2.271519 7.716456 0.000000 16 Se 5.818288 4.523548 3.606067 4.557354 5.066752 17 O 3.003286 6.803731 3.388360 8.808563 3.055058 18 Se 11.171333 4.831633 9.661509 6.790202 11.291945 19 H 3.459654 8.198938 2.376080 8.378753 0.984458 20 Se 9.671442 4.891572 7.083285 8.215097 9.151483 21 H 3.835310 7.419508 4.145333 9.728804 3.879831 22 Cd 7.251923 2.704914 5.449176 6.684780 7.185566 23 S 3.012587 4.852250 3.496238 4.396124 3.401229 24 Cd 9.185704 2.708010 8.561505 5.031814 9.794976 25 Se 10.036394 8.095670 8.535407 4.845806 9.425679 26 H 3.087677 4.352135 2.618567 6.218337 3.279182 27 Se 11.364209 6.743514 10.265286 4.852295 11.424687 28 Se 8.463692 7.172710 4.601238 8.597909 6.805806 29 H 1.761031 5.338959 4.578379 6.434837 3.835192 30 Se 8.995238 8.659855 5.996988 7.355407 7.318016 31 Cd 9.388650 5.035559 9.129344 2.705292 9.935209 32 Cd 7.687599 6.628855 7.055754 2.692197 7.509060 33 Cd 6.612677 7.138309 4.479329 5.385406 5.310832 34 Cd 5.882183 5.434816 2.325963 7.214131 4.563229 35 Cd 12.445641 6.572190 11.210460 6.597880 12.626158 36 Cd 9.651403 6.763308 6.209918 9.508554 8.468839 37 Se 9.870646 4.487553 10.130413 4.464040 10.896007 38 Se 5.858335 4.569438 3.790140 8.020538 5.462569 39 Cd 12.399627 6.532284 12.219817 6.520517 13.223507 40 Se 14.323839 8.235945 13.555075 8.239703 14.823030 41 Cd 8.284455 6.543189 5.525647 10.204505 7.449412 42 Se 10.552800 8.321123 7.264752 11.721210 9.376946 43 Cd 10.263321 9.535809 8.070007 6.885912 9.007713 44 Se 6.533509 7.999452 6.065281 4.698796 5.924421 45 Se 11.273005 11.700592 9.560551 8.377445 9.988020 46 Cd 9.033265 10.161258 7.986521 6.600396 8.039377 16 17 18 19 20 16 Se 0.000000 17 O 6.192811 0.000000 18 Se 6.707312 11.080418 0.000000 19 H 5.413723 3.610542 11.806190 0.000000 20 Se 5.445093 8.542958 4.387033 9.455208 0.000000 21 H 7.045727 0.984122 11.667178 4.305291 8.929803 22 Cd 4.187133 6.324021 5.040614 7.691509 2.686256 23 S 3.157201 4.639250 8.679063 4.186747 7.751130 24 Cd 5.833189 9.461552 2.690562 10.473230 5.160836 25 Se 5.349544 11.292252 7.706184 9.626970 8.786612 26 H 3.712761 2.782589 8.538394 4.041017 6.603006 27 Se 6.676569 12.317151 4.586953 11.890351 7.713882 28 Se 4.183165 7.393025 7.976459 6.641757 4.678682 29 H 5.612674 3.239354 10.017231 4.811449 8.808550 30 Se 4.333691 9.350115 9.130271 7.088617 7.805462 31 Cd 5.830326 10.637116 4.937897 10.566984 7.704998 32 Cd 4.156658 9.353216 7.813561 7.895892 8.650180 33 Cd 2.768233 7.544525 8.830396 5.326710 7.810519 34 Cd 2.844719 4.849242 7.864357 4.676841 4.872723 35 Cd 7.809921 12.908377 2.753078 13.140047 6.869692 36 Cd 5.594553 8.109224 6.920454 8.492158 2.767649 37 Se 7.296401 10.861913 4.745052 11.664030 7.891031 38 Se 4.671163 4.028415 7.788391 5.866253 4.620514 39 Cd 9.096229 13.205805 4.552475 13.924516 8.674870 40 Se 10.229512 14.914642 4.675141 15.421566 9.055533 41 Cd 6.432068 5.996465 8.476473 7.584649 4.352802 42 Se 7.735435 8.339789 8.958641 9.335096 4.584716 43 Cd 5.679854 11.243030 9.451032 8.920707 9.370547 44 Se 4.576167 8.441683 10.089105 6.122312 9.916349 45 Se 7.747343 12.631533 11.979276 9.799604 11.964107 46 Cd 6.372967 10.741945 11.343214 7.991020 11.309082 21 22 23 24 25 21 H 0.000000 22 Cd 6.787357 0.000000 23 S 5.612514 5.574179 0.000000 24 Cd 10.093971 4.285366 6.883896 0.000000 25 Se 12.214657 8.557073 7.130882 7.623812 0.000000 26 H 3.635107 4.223443 2.501810 6.889735 8.803281 27 Se 13.147851 7.749984 8.421641 4.899660 4.363549 28 Se 7.879749 5.104024 6.756933 8.264089 7.784345 29 H 4.004447 6.214901 2.928672 7.860560 9.961348 30 Se 10.132627 7.819036 6.696653 9.241209 4.629135 31 Cd 11.481000 6.822672 6.640770 3.697116 5.087964 32 Cd 10.316995 7.600940 4.852425 6.809749 2.694663 33 Cd 8.441572 6.920053 4.221698 8.160749 4.433984 34 Cd 5.447115 3.776060 4.461402 7.261964 7.908877 35 Cd 13.613908 7.367653 9.683582 4.069079 6.859565 36 Cd 8.408195 4.186093 8.055877 7.598777 9.303768 37 Se 11.575994 6.768147 7.606696 2.768988 7.818189 38 Se 4.318156 2.762337 5.221725 6.831894 9.901479 39 Cd 13.892455 8.306685 9.976595 4.042703 8.627846 40 Se 15.591298 9.422096 11.704368 5.541423 9.037208 41 Cd 5.978884 4.039819 7.682881 8.275426 11.304023 42 Se 8.324212 5.622664 9.639105 9.488431 11.921523 43 Cd 12.120603 9.346019 7.672069 9.565069 2.770599 44 Se 9.409363 8.609815 4.362028 8.936236 4.589291 45 Se 13.527171 11.714685 9.029983 11.866109 4.585012 46 Cd 11.677712 10.510874 6.922512 10.682668 4.301125 26 27 28 29 30 26 H 0.000000 27 Se 9.539036 0.000000 28 Se 5.993385 9.144284 0.000000 29 H 2.548184 10.596224 8.491075 0.000000 30 Se 7.548374 7.906005 4.462490 9.404686 0.000000 31 Cd 7.894428 2.689545 9.208960 8.463757 8.305760 32 Cd 6.900125 5.097345 7.763276 7.594229 5.265490 33 Cd 5.605562 7.511609 5.137851 7.047943 2.672943 34 Cd 3.305907 9.064524 2.705421 5.818546 5.380805 35 Cd 10.191258 2.753430 9.624955 11.393586 9.559331 36 Cd 6.728964 9.427494 2.739730 9.235709 6.878020 37 Se 8.293423 4.735363 10.485106 8.541492 10.540786 38 Se 2.979092 10.046041 4.862468 5.195063 8.077860 39 Cd 10.582782 4.549638 11.743133 11.092699 11.738998 40 Se 12.236638 4.677086 12.227971 13.109139 12.164814 41 Cd 5.541108 11.344644 4.685583 7.777474 8.877500 42 Se 7.774262 11.969422 4.698543 10.158246 9.145440 43 Cd 9.148872 6.875489 6.960955 10.588620 2.748725 44 Se 6.594224 7.852771 7.808706 7.084561 4.953290 45 Se 10.818371 8.918060 9.162875 11.892956 4.710795 46 Cd 8.971958 8.460557 8.723750 9.693031 4.723070 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.284654 0.000000 33 Cd 7.040578 3.570729 0.000000 34 Cd 8.334044 6.959023 4.584992 0.000000 35 Cd 4.088632 7.426539 9.324269 9.638778 0.000000 36 Cd 9.546682 9.304345 7.385336 3.955669 9.101630 37 Se 2.772544 6.749762 9.127024 9.283399 4.512531 38 Se 8.912100 8.632381 7.003632 2.780503 10.026625 39 Cd 4.048756 8.317885 10.807704 11.040851 3.321687 40 Se 5.550449 9.462184 11.774483 12.074477 2.677056 41 Cd 10.707343 10.539974 8.546216 4.006308 10.956577 42 Se 11.882984 11.709852 9.542240 5.422356 11.395788 43 Cd 7.613246 4.340464 3.737787 7.605327 9.072193 44 Se 6.915050 2.799104 2.723091 6.786561 10.085817 45 Se 9.467351 5.688145 5.264788 9.618652 11.367512 46 Cd 8.273491 4.059505 3.874474 8.452684 10.944307 36 37 38 39 40 36 Cd 0.000000 37 Se 10.208134 0.000000 38 Se 4.508778 9.012013 0.000000 39 Cd 11.179610 2.639905 10.864050 0.000000 40 Se 11.501540 5.011210 12.133470 2.548012 0.000000 41 Cd 3.320907 10.801866 2.641955 12.250910 13.107470 42 Se 2.687551 12.177183 5.008667 13.217353 13.612879 43 Cd 9.052744 10.231520 10.101576 11.167505 11.458673 44 Se 9.901350 9.093022 8.763528 10.948363 12.209110 45 Se 11.491513 12.164824 12.180035 13.187286 13.569883 46 Cd 11.041399 10.807851 10.796358 12.250849 13.097801 41 42 43 44 45 41 Cd 0.000000 42 Se 2.544239 0.000000 43 Cd 11.187627 11.531023 0.000000 44 Se 10.729148 12.026828 4.597186 0.000000 45 Se 13.406125 13.842200 2.681342 5.035034 0.000000 46 Cd 12.419991 13.306754 3.346362 2.651534 2.547541 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.187983 -0.206528 2.823111 2 6 0 4.700889 0.631983 3.417003 3 34 0 -0.494653 0.120243 -3.340427 4 6 0 3.571045 -0.055495 4.148831 5 48 0 -0.768027 -2.352888 -2.290569 6 6 0 3.823743 -0.264105 5.653236 7 48 0 -2.315634 1.557207 -1.955206 8 6 0 4.950570 -1.232580 5.976739 9 48 0 1.937697 1.000609 -2.462845 10 8 0 5.109732 -1.811513 7.056241 11 1 0 4.054064 0.693045 6.135940 12 34 0 -0.397325 -2.906507 2.603872 13 8 0 4.992594 0.464446 2.204049 14 34 0 -2.240726 1.585844 3.002573 15 8 0 5.386748 1.532253 4.169814 16 34 0 1.667482 0.706145 0.829667 17 8 0 5.824306 -1.399674 4.908545 18 34 0 -3.036382 -3.525813 -1.395692 19 1 0 6.102894 1.977237 3.661600 20 34 0 1.299172 -4.021583 -1.846519 21 1 0 6.531157 -2.051958 5.116835 22 48 0 1.512420 -3.477765 0.775457 23 16 0 2.023342 1.079409 3.944463 24 48 0 -2.730763 -3.103057 1.243815 25 34 0 -1.971996 4.101887 -1.130119 26 1 0 3.375472 -1.004506 3.647652 27 34 0 -4.732965 0.723419 -1.070476 28 34 0 4.261972 -0.423238 -2.251239 29 1 0 2.918382 -0.652844 6.129716 30 34 0 2.510419 3.680896 -2.206974 31 48 0 -4.109434 0.316729 1.513990 32 48 0 -1.302878 3.552930 1.421770 33 48 0 2.122292 3.406362 0.423352 34 48 0 4.086432 -0.736614 0.430232 35 48 0 -5.234408 -1.902253 -1.730616 36 48 0 3.735080 -3.065575 -2.747787 37 34 0 -4.802018 -2.062137 2.758306 38 34 0 4.082144 -3.186092 1.745997 39 48 0 -6.753208 -2.722597 1.107321 40 34 0 -7.669159 -2.912088 -1.262803 41 48 0 5.297353 -4.504065 -0.194658 42 34 0 5.728336 -4.866872 -2.675742 43 48 0 0.278655 5.285320 -2.230245 44 34 0 0.939014 4.975009 2.308670 45 34 0 0.496013 7.915182 -1.754666 46 48 0 0.684966 6.999260 0.615007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0099422 0.0094345 0.0067046 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5421.4414591025 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20371 LenP2D= 51234. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7544 S= 0.5022 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) = -1384.41523245 A.U. after 8 cycles Convg = 0.9511D-08 -V/T = 2.1930 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20371 LenP2D= 51234. 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 0.000021862 0.000001633 -0.000006576 2 6 -0.000013214 0.000034527 0.000013243 3 34 0.000015153 0.000018764 0.000004948 4 6 0.000068592 -0.000016699 -0.000062416 5 48 -0.000028475 -0.000027811 -0.000011249 6 6 -0.000007101 0.000022131 0.000045645 7 48 -0.000019659 0.000026112 -0.000008422 8 6 -0.000028268 0.000001244 0.000013460 9 48 -0.000011268 -0.000000020 0.000002599 10 8 0.000020093 0.000007094 -0.000026045 11 1 0.000010096 -0.000002956 -0.000001252 12 34 -0.000015794 0.000001420 0.000008058 13 8 0.000013286 -0.000020972 0.000008019 14 34 -0.000017789 -0.000028104 0.000031373 15 8 -0.000000258 -0.000012817 -0.000000107 16 34 0.000003362 -0.000002656 0.000001030 17 8 0.000007242 -0.000008224 -0.000000254 18 34 0.000002903 0.000015875 0.000018207 19 1 -0.000019859 -0.000013050 -0.000003220 20 34 0.000010188 0.000024078 -0.000007404 21 1 -0.000002597 -0.000000546 -0.000004053 22 48 0.000007111 -0.000006962 0.000017199 23 16 -0.000061965 0.000016106 0.000018613 24 48 -0.000008605 -0.000000704 -0.000019670 25 34 0.000009595 -0.000004206 0.000010743 26 1 -0.000011131 0.000015038 -0.000002484 27 34 0.000003165 -0.000022505 0.000001846 28 34 -0.000016923 0.000011316 0.000002534 29 1 -0.000001271 0.000005482 -0.000003216 30 34 0.000071934 -0.000031779 0.000015206 31 48 0.000018536 0.000001653 -0.000012269 32 48 -0.000011199 0.000000807 -0.000024441 33 48 -0.000060258 0.000022256 0.000017323 34 48 0.000000307 0.000004560 0.000023466 35 48 0.000022049 0.000000416 -0.000003589 36 48 -0.000009584 -0.000039865 -0.000033061 37 34 -0.000000914 0.000001907 0.000012721 38 34 0.000031905 -0.000005222 -0.000031451 39 48 -0.000014176 -0.000002993 0.000001715 40 34 -0.000006043 0.000003152 0.000002474 41 48 0.000004402 0.000007471 0.000006318 42 34 0.000013752 0.000015520 0.000006069 43 48 -0.000017163 -0.000027567 -0.000031817 44 34 0.000008414 0.000012486 -0.000022269 45 34 0.000003993 0.000017706 0.000008976 46 48 0.000015573 -0.000013099 0.000023481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071934 RMS 0.000019908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000072335 RMS 0.000010980 Search for a local minimum. Step number 47 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 47 DE= -1.58D-06 DEPred=-5.77D-07 R= 2.74D+00 SS= 1.41D+00 RLast= 1.06D-02 DXNew= 1.8413D+00 3.1805D-02 Trust test= 2.74D+00 RLast= 1.06D-02 DXMaxT set to 1.09D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 1 ITU= 0 -1 1 1 1 1 -1 1 0 -1 1 -1 1 1 0 -1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00123 0.00319 0.00542 0.00670 0.00699 Eigenvalues --- 0.00756 0.00961 0.00981 0.01093 0.01119 Eigenvalues --- 0.01298 0.01322 0.01404 0.01484 0.01525 Eigenvalues --- 0.01625 0.01742 0.01932 0.02106 0.02199 Eigenvalues --- 0.02375 0.02657 0.02852 0.03244 0.03516 Eigenvalues --- 0.04069 0.04246 0.04367 0.04564 0.04584 Eigenvalues --- 0.04680 0.04997 0.05029 0.05161 0.05310 Eigenvalues --- 0.05338 0.05472 0.05638 0.05651 0.06176 Eigenvalues --- 0.06477 0.06625 0.06837 0.07053 0.07237 Eigenvalues --- 0.07479 0.07562 0.07653 0.07772 0.08034 Eigenvalues --- 0.08156 0.08288 0.08333 0.08395 0.08524 Eigenvalues --- 0.08560 0.08664 0.08789 0.08877 0.08906 Eigenvalues --- 0.08948 0.09024 0.09067 0.09123 0.09191 Eigenvalues --- 0.09368 0.09388 0.09446 0.09459 0.09560 Eigenvalues --- 0.09649 0.09694 0.09753 0.09832 0.09926 Eigenvalues --- 0.09990 0.10099 0.10166 0.10212 0.10276 Eigenvalues --- 0.10502 0.10623 0.10797 0.10897 0.11194 Eigenvalues --- 0.11453 0.11720 0.11818 0.11945 0.12139 Eigenvalues --- 0.12295 0.12441 0.12913 0.13123 0.13347 Eigenvalues --- 0.13721 0.13945 0.13979 0.14181 0.14710 Eigenvalues --- 0.15013 0.15261 0.15472 0.15979 0.16216 Eigenvalues --- 0.16261 0.16724 0.17047 0.17678 0.17915 Eigenvalues --- 0.20633 0.21970 0.23344 0.24412 0.25250 Eigenvalues --- 0.26774 0.27391 0.28686 0.29749 0.29881 Eigenvalues --- 0.35041 0.37136 0.37284 0.37437 0.40109 Eigenvalues --- 0.41833 0.43139 0.55360 0.56216 0.70931 Eigenvalues --- 0.71564 2.00221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-1.28444297D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54386 -0.48170 -0.21704 0.18725 -0.03237 Iteration 1 RMS(Cart)= 0.00063870 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.13428 0.00000 -0.00014 -0.00001 -0.00014 5.13413 R2 5.16091 0.00000 0.00012 -0.00013 -0.00001 5.16090 R3 5.42767 0.00000 -0.00055 0.00005 -0.00051 5.42717 R4 5.27806 0.00000 0.00032 0.00006 0.00038 5.27845 R5 2.85639 0.00002 -0.00016 0.00009 -0.00007 2.85632 R6 2.37867 0.00002 0.00000 -0.00005 -0.00005 2.37861 R7 2.56865 0.00002 0.00010 -0.00001 0.00008 2.56873 R8 5.10342 -0.00002 -0.00028 -0.00008 -0.00036 5.10306 R9 5.10565 0.00000 0.00012 0.00003 0.00015 5.10579 R10 5.16194 0.00000 0.00031 -0.00016 0.00015 5.16209 R11 2.90957 -0.00002 0.00003 -0.00011 -0.00008 2.90949 R12 3.64730 0.00004 0.00012 0.00011 0.00023 3.64753 R13 2.06149 -0.00001 0.00001 -0.00002 -0.00001 2.06148 R14 5.11344 0.00002 0.00011 0.00014 0.00025 5.11370 R15 5.09001 0.00000 -0.00008 -0.00004 -0.00012 5.08989 R16 2.87359 0.00001 0.00000 0.00005 0.00005 2.87364 R17 2.07198 -0.00001 -0.00003 -0.00001 -0.00004 2.07194 R18 2.06822 0.00000 0.00001 0.00001 0.00002 2.06824 R19 5.09675 -0.00001 -0.00021 -0.00009 -0.00029 5.09646 R20 5.11325 -0.00002 -0.00006 -0.00011 -0.00017 5.11308 R21 2.33427 0.00003 -0.00005 0.00013 0.00008 2.33435 R22 2.62691 0.00001 -0.00005 0.00005 0.00000 2.62691 R23 5.16638 0.00000 0.00025 0.00004 0.00029 5.16667 R24 5.20187 -0.00003 -0.00035 -0.00003 -0.00037 5.20150 R25 5.11155 0.00000 -0.00017 0.00007 -0.00011 5.11144 R26 5.11740 -0.00001 -0.00008 0.00002 -0.00007 5.11733 R27 5.11226 0.00000 0.00024 -0.00007 0.00017 5.11243 R28 5.08752 -0.00002 0.00018 -0.00018 0.00000 5.08752 R29 1.86036 0.00002 0.00001 0.00002 0.00003 1.86038 R30 5.23120 0.00002 0.00075 0.00016 0.00091 5.23211 R31 5.37574 0.00001 0.00009 0.00022 0.00032 5.37605 R32 1.85972 0.00000 -0.00001 0.00002 0.00000 1.85973 R33 5.08442 0.00001 0.00011 0.00003 0.00015 5.08457 R34 5.20256 -0.00001 -0.00008 -0.00005 -0.00013 5.20244 R35 5.07629 -0.00001 -0.00011 -0.00006 -0.00017 5.07612 R36 5.23010 0.00002 0.00040 0.00022 0.00062 5.23072 R37 5.22006 0.00000 0.00023 0.00004 0.00027 5.22033 R38 5.23263 0.00000 -0.00007 0.00006 -0.00001 5.23262 R39 5.09217 0.00000 0.00017 0.00001 0.00018 5.09235 R40 5.23567 0.00000 0.00025 0.00018 0.00044 5.23611 R41 5.08250 0.00000 0.00002 -0.00002 0.00000 5.08251 R42 5.20323 0.00000 0.00001 0.00009 0.00010 5.20333 R43 5.11250 0.00000 0.00010 0.00003 0.00013 5.11264 R44 5.17734 0.00000 0.00002 -0.00006 -0.00004 5.17730 R45 5.05113 0.00000 -0.00030 0.00011 -0.00020 5.05093 R46 5.19434 0.00001 -0.00013 0.00001 -0.00012 5.19421 R47 5.23935 -0.00001 -0.00009 -0.00007 -0.00016 5.23919 R48 5.28954 -0.00001 -0.00001 0.00001 0.00001 5.28955 R49 5.14590 0.00000 -0.00012 0.00006 -0.00006 5.14584 R50 5.25439 0.00003 -0.00036 0.00017 -0.00019 5.25420 R51 6.27708 -0.00001 0.00009 0.00001 0.00011 6.27719 R52 5.05890 0.00000 0.00005 0.00000 0.00006 5.05896 R53 6.27560 0.00000 0.00000 -0.00003 -0.00003 6.27557 R54 5.07874 -0.00001 0.00017 -0.00010 0.00007 5.07880 R55 4.98870 0.00000 0.00001 -0.00001 0.00000 4.98870 R56 4.99257 0.00000 -0.00001 -0.00001 -0.00002 4.99255 R57 4.81504 0.00000 -0.00002 0.00001 0.00000 4.81504 R58 4.80792 0.00000 -0.00001 0.00002 0.00001 4.80792 R59 5.06700 0.00000 -0.00010 -0.00002 -0.00012 5.06688 R60 6.32371 -0.00001 -0.00033 -0.00018 -0.00051 6.32320 R61 5.01067 0.00000 0.00015 -0.00005 0.00010 5.01077 R62 4.81415 0.00000 -0.00003 -0.00001 -0.00004 4.81411 A1 2.21378 0.00000 0.00015 0.00002 0.00017 2.21396 A2 1.88551 0.00000 0.00009 0.00002 0.00011 1.88562 A3 2.15428 0.00000 -0.00001 0.00007 0.00006 2.15434 A4 1.89930 -0.00001 0.00011 -0.00008 0.00003 1.89933 A5 1.84060 0.00000 -0.00024 -0.00005 -0.00029 1.84031 A6 1.18196 0.00000 -0.00012 -0.00006 -0.00018 1.18178 A7 2.18859 -0.00002 0.00001 -0.00004 -0.00002 2.18857 A8 1.99353 0.00004 -0.00005 0.00015 0.00010 1.99362 A9 2.10008 -0.00002 0.00004 -0.00011 -0.00007 2.10001 A10 1.79212 0.00001 0.00000 0.00013 0.00014 1.79225 A11 1.83422 -0.00001 -0.00025 -0.00009 -0.00034 1.83388 A12 1.83799 0.00000 -0.00008 0.00002 -0.00006 1.83793 A13 1.99546 0.00004 0.00016 0.00008 0.00024 1.99570 A14 1.85531 -0.00002 -0.00015 -0.00005 -0.00020 1.85511 A15 1.88309 -0.00001 0.00006 0.00000 0.00006 1.88315 A16 1.89098 -0.00001 -0.00018 0.00007 -0.00011 1.89087 A17 1.93955 -0.00001 0.00003 -0.00005 -0.00002 1.93953 A18 1.89560 0.00000 0.00006 -0.00005 0.00001 1.89561 A19 2.22733 -0.00001 -0.00003 -0.00006 -0.00008 2.22725 A20 2.15764 0.00001 0.00010 0.00005 0.00015 2.15779 A21 1.89685 -0.00001 -0.00005 0.00000 -0.00004 1.89680 A22 1.99960 0.00000 -0.00011 0.00004 -0.00007 1.99953 A23 1.92448 0.00001 0.00009 -0.00004 0.00005 1.92453 A24 1.91531 0.00000 -0.00014 0.00006 -0.00008 1.91523 A25 1.88248 -0.00001 0.00009 -0.00007 0.00003 1.88250 A26 1.86937 0.00000 0.00006 0.00002 0.00007 1.86945 A27 1.86729 0.00000 0.00003 -0.00002 0.00001 1.86730 A28 2.18068 0.00000 -0.00014 -0.00012 -0.00026 2.18042 A29 2.22167 -0.00002 -0.00017 -0.00017 -0.00034 2.22133 A30 1.88025 0.00002 0.00032 0.00029 0.00061 1.88085 A31 2.18940 0.00000 0.00003 -0.00003 0.00000 2.18940 A32 1.95934 0.00001 -0.00008 0.00008 0.00000 1.95934 A33 2.13438 -0.00001 0.00005 -0.00006 0.00000 2.13438 A34 2.23197 0.00001 0.00017 0.00022 0.00039 2.23236 A35 2.12815 0.00000 0.00007 0.00010 0.00017 2.12832 A36 1.89972 -0.00001 -0.00032 -0.00032 -0.00064 1.89908 A37 1.78239 0.00000 0.00000 0.00005 0.00005 1.78244 A38 1.75081 0.00000 -0.00017 0.00003 -0.00014 1.75068 A39 1.82715 0.00000 0.00007 -0.00004 0.00003 1.82717 A40 1.74686 0.00000 -0.00029 -0.00003 -0.00032 1.74654 A41 1.75088 0.00000 -0.00015 0.00002 -0.00013 1.75075 A42 1.83414 0.00002 0.00027 0.00022 0.00049 1.83463 A43 1.96116 0.00002 -0.00013 0.00008 -0.00005 1.96110 A44 2.11526 0.00000 -0.00002 0.00009 0.00007 2.11533 A45 2.07786 -0.00001 -0.00014 -0.00013 -0.00027 2.07759 A46 1.91176 0.00001 0.00012 0.00001 0.00013 1.91189 A47 1.94818 0.00000 0.00000 0.00006 0.00007 1.94824 A48 1.73261 0.00000 -0.00022 -0.00003 -0.00024 1.73237 A49 1.95350 0.00000 -0.00003 -0.00004 -0.00007 1.95342 A50 1.68844 0.00000 -0.00004 -0.00003 -0.00007 1.68837 A51 1.66737 0.00000 0.00002 0.00005 0.00007 1.66744 A52 1.99084 0.00000 0.00006 0.00006 0.00012 1.99095 A53 1.74980 0.00000 0.00003 0.00005 0.00008 1.74988 A54 2.27377 0.00000 -0.00009 0.00004 -0.00005 2.27372 A55 1.97904 0.00000 0.00010 0.00005 0.00015 1.97919 A56 2.02435 0.00000 -0.00005 -0.00009 -0.00014 2.02422 A57 1.98960 -0.00007 -0.00003 -0.00006 -0.00009 1.98951 A58 2.21678 0.00000 0.00000 0.00003 0.00003 2.21681 A59 1.92045 0.00000 0.00001 -0.00005 -0.00005 1.92040 A60 2.10676 0.00000 0.00005 0.00003 0.00008 2.10684 A61 1.70030 0.00001 -0.00001 0.00000 0.00000 1.70029 A62 1.96604 0.00000 0.00007 0.00010 0.00017 1.96621 A63 1.83520 -0.00001 -0.00004 0.00010 0.00006 1.83526 A64 1.72508 0.00000 -0.00001 -0.00001 -0.00002 1.72506 A65 1.95860 0.00001 0.00008 0.00010 0.00017 1.95877 A66 1.69956 0.00000 -0.00001 0.00002 0.00001 1.69957 A67 1.65277 0.00000 -0.00005 0.00003 -0.00002 1.65275 A68 1.90156 0.00000 -0.00013 -0.00006 -0.00019 1.90137 A69 1.62627 0.00000 -0.00017 -0.00010 -0.00027 1.62599 A70 1.53204 0.00002 -0.00003 0.00010 0.00007 1.53211 A71 1.98081 0.00000 -0.00012 -0.00008 -0.00020 1.98061 A72 1.52116 -0.00002 -0.00024 -0.00016 -0.00040 1.52077 A73 2.23694 -0.00001 -0.00018 -0.00011 -0.00029 2.23665 A74 1.90510 0.00001 0.00016 0.00012 0.00028 1.90538 A75 2.09797 0.00000 0.00006 0.00000 0.00006 2.09803 A76 2.23752 -0.00002 -0.00016 -0.00006 -0.00022 2.23730 A77 2.05350 0.00000 0.00015 0.00012 0.00027 2.05377 A78 1.97735 0.00001 0.00002 -0.00007 -0.00005 1.97730 A79 1.84261 -0.00003 -0.00018 -0.00015 -0.00033 1.84228 A80 1.97022 0.00000 0.00003 -0.00011 -0.00008 1.97014 A81 2.32573 0.00004 0.00039 0.00025 0.00064 2.32637 A82 1.70681 0.00000 -0.00018 -0.00006 -0.00025 1.70657 A83 1.95955 0.00001 0.00033 0.00019 0.00051 1.96006 A84 2.17872 0.00000 0.00015 0.00006 0.00021 2.17893 A85 1.96904 -0.00001 0.00000 0.00000 0.00000 1.96904 A86 1.68653 0.00000 0.00007 0.00008 0.00016 1.68669 A87 2.07420 0.00001 0.00005 0.00010 0.00014 2.07435 A88 1.68499 0.00000 -0.00012 -0.00011 -0.00023 1.68476 A89 2.07539 -0.00001 -0.00008 -0.00011 -0.00019 2.07519 A90 2.03017 -0.00001 -0.00007 -0.00008 -0.00016 2.03001 A91 1.58486 -0.00001 -0.00007 -0.00013 -0.00020 1.58467 A92 1.99601 -0.00002 -0.00030 -0.00021 -0.00050 1.99551 A93 1.75987 0.00001 0.00014 0.00023 0.00037 1.76025 A94 2.09315 0.00003 0.00041 0.00034 0.00075 2.09390 A95 1.46079 0.00000 -0.00013 -0.00004 -0.00016 1.46063 A96 1.68783 0.00001 0.00007 0.00005 0.00011 1.68794 A97 1.68969 0.00000 -0.00012 -0.00006 -0.00018 1.68951 A98 1.49893 -0.00001 -0.00014 -0.00011 -0.00025 1.49868 A99 1.68820 -0.00001 -0.00003 -0.00002 -0.00005 1.68815 A100 1.66209 0.00000 0.00012 0.00011 0.00023 1.66232 A101 1.70579 0.00000 0.00004 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3.11313 0.00000 -0.00018 -0.00001 -0.00019 3.11294 D62 -2.79725 0.00000 -0.00059 -0.00113 -0.00172 -2.79898 D63 0.35601 0.00000 -0.00077 -0.00114 -0.00191 0.35411 D64 1.33587 0.00000 -0.00070 -0.00106 -0.00176 1.33411 D65 -1.79404 0.00000 -0.00088 -0.00107 -0.00194 -1.79599 D66 -0.66873 0.00000 -0.00080 -0.00102 -0.00182 -0.67055 D67 2.48454 0.00000 -0.00098 -0.00102 -0.00200 2.48254 D68 -1.73873 0.00000 -0.00009 -0.00012 -0.00022 -1.73895 D69 0.17887 -0.00001 -0.00013 0.00002 -0.00011 0.17876 D70 1.36835 0.00000 -0.00002 -0.00014 -0.00016 1.36819 D71 -2.99724 0.00000 -0.00006 0.00001 -0.00005 -2.99729 D72 1.77952 0.00001 0.00002 0.00005 0.00006 1.77958 D73 0.00337 0.00000 0.00001 0.00001 0.00002 0.00339 D74 -1.32651 0.00000 -0.00006 0.00006 0.00000 -1.32651 D75 -3.10266 0.00000 -0.00006 0.00002 -0.00004 -3.10270 D76 -3.10638 0.00000 0.00001 -0.00031 -0.00030 -3.10667 D77 0.04647 0.00000 -0.00016 -0.00031 -0.00047 0.04600 D78 -1.79259 0.00001 0.00011 0.00018 0.00029 -1.79230 D79 -0.13466 0.00000 -0.00011 0.00008 -0.00003 -0.13469 D80 1.57897 0.00001 0.00048 0.00019 0.00067 1.57964 D81 -3.04628 0.00000 0.00027 0.00009 0.00035 -3.04593 D82 1.77774 -0.00001 -0.00002 -0.00010 -0.00011 1.77763 D83 0.27800 0.00000 0.00025 0.00003 0.00027 0.27827 D84 -1.57747 -0.00001 -0.00034 -0.00008 -0.00042 -1.57789 D85 -3.07721 0.00000 -0.00008 0.00004 -0.00003 -3.07724 D86 -1.77366 0.00001 0.00043 0.00016 0.00059 -1.77307 D87 1.24367 0.00001 0.00015 0.00007 0.00022 1.24389 D88 0.04530 0.00001 0.00027 0.00020 0.00047 0.04576 D89 3.06263 0.00001 -0.00001 0.00011 0.00010 3.06273 D90 1.74514 0.00000 -0.00004 0.00000 -0.00003 1.74511 D91 -1.09739 0.00000 -0.00027 -0.00003 -0.00030 -1.09769 D92 -0.09737 -0.00001 0.00000 -0.00005 -0.00005 -0.09742 D93 -2.93990 -0.00001 -0.00023 -0.00008 -0.00031 -2.94022 D94 -1.70310 -0.00001 -0.00007 -0.00011 -0.00018 -1.70327 D95 1.12223 0.00000 0.00009 -0.00006 0.00003 1.12226 D96 0.10634 0.00000 -0.00025 -0.00004 -0.00030 0.10604 D97 2.93167 0.00001 -0.00009 0.00000 -0.00009 2.93158 D98 1.76255 0.00000 -0.00014 -0.00002 -0.00016 1.76239 D99 -1.18130 0.00000 -0.00021 0.00008 -0.00013 -1.18143 D100 -0.04389 0.00000 0.00015 -0.00005 0.00010 -0.04380 D101 -2.98775 0.00000 0.00008 0.00005 0.00013 -2.98762 D102 -2.52102 -0.00001 -0.00017 -0.00013 -0.00031 -2.52133 D103 0.14664 0.00001 0.00030 -0.00005 0.00025 0.14689 D104 1.23478 -0.00001 -0.00007 -0.00004 -0.00010 1.23468 D105 -2.38074 0.00001 0.00041 0.00005 0.00045 -2.38029 D106 2.51345 0.00000 0.00027 0.00012 0.00039 2.51384 D107 0.19621 0.00000 0.00003 -0.00001 0.00002 0.19623 D108 -1.22729 0.00000 0.00021 0.00012 0.00033 -1.22697 D109 2.73865 -0.00001 -0.00003 -0.00002 -0.00005 2.73861 D110 -0.51799 0.00000 -0.00018 -0.00002 -0.00019 -0.51819 D111 2.29583 0.00000 0.00007 0.00000 0.00007 2.29590 D112 -2.50063 0.00000 -0.00009 0.00003 -0.00006 -2.50069 D113 0.31319 0.00000 0.00016 0.00005 0.00021 0.31340 D114 -0.73982 0.00000 0.00016 0.00000 0.00016 -0.73965 D115 -2.48485 0.00000 0.00026 0.00008 0.00034 -2.48451 D116 2.99260 0.00001 0.00026 0.00006 0.00031 2.99292 D117 1.05531 0.00000 -0.00010 -0.00005 -0.00015 1.05516 D118 -0.68972 0.00000 0.00000 0.00003 0.00003 -0.68969 D119 -1.49546 0.00000 -0.00001 0.00001 0.00000 -1.49545 D120 0.60728 0.00000 -0.00024 -0.00019 -0.00043 0.60685 D121 -2.40742 0.00000 0.00004 -0.00011 -0.00007 -2.40749 D122 2.62688 0.00000 -0.00017 -0.00011 -0.00028 2.62661 D123 -0.38782 0.00000 0.00011 -0.00002 0.00008 -0.38774 D124 0.74639 -0.00001 -0.00006 0.00001 -0.00006 0.74633 D125 2.53559 0.00000 0.00005 0.00019 0.00024 2.53583 D126 -2.97778 0.00001 0.00013 0.00021 0.00034 -2.97744 D127 -1.01367 -0.00001 -0.00012 -0.00009 -0.00021 -1.01387 D128 0.77554 0.00000 0.00000 0.00009 0.00009 0.77563 D129 1.54535 0.00001 0.00008 0.00012 0.00020 1.54555 D130 -1.75027 0.00000 0.00019 0.00009 0.00028 -1.75000 D131 2.87848 0.00000 0.00008 -0.00001 0.00007 2.87855 D132 1.28594 0.00000 -0.00006 0.00002 -0.00004 1.28590 D133 -0.36850 0.00000 -0.00016 -0.00008 -0.00024 -0.36874 D134 1.55525 0.00000 0.00008 -0.00004 0.00005 1.55530 D135 -3.04976 0.00000 -0.00006 -0.00011 -0.00017 -3.04992 D136 -1.30918 -0.00001 -0.00012 -0.00006 -0.00019 -1.30937 D137 0.36899 -0.00001 -0.00027 -0.00013 -0.00040 0.36859 D138 -0.62053 0.00001 0.00010 0.00024 0.00034 -0.62019 D139 2.33047 0.00001 0.00018 0.00016 0.00034 2.33080 D140 -2.64416 0.00001 0.00004 0.00010 0.00014 -2.64402 D141 0.30683 0.00001 0.00012 0.00002 0.00014 0.30697 D142 -0.77663 0.00000 -0.00002 -0.00003 -0.00005 -0.77668 D143 2.99088 -0.00002 -0.00029 -0.00020 -0.00048 2.99040 D144 -2.55135 -0.00001 -0.00012 -0.00016 -0.00028 -2.55163 D145 1.05503 0.00001 -0.00003 0.00007 0.00004 1.05508 D146 -1.46064 -0.00001 -0.00029 -0.00010 -0.00039 -1.46103 D147 -0.71969 0.00000 -0.00013 -0.00006 -0.00019 -0.71988 D148 0.51339 -0.00001 0.00006 -0.00006 -0.00001 0.51339 D149 -2.28133 -0.00001 -0.00012 -0.00013 -0.00026 -2.28159 D150 2.50230 0.00001 0.00013 0.00004 0.00017 2.50247 D151 -0.29243 0.00000 -0.00005 -0.00003 -0.00008 -0.29251 D152 0.72549 0.00000 0.00003 0.00002 0.00005 0.72554 D153 2.47153 0.00000 0.00005 0.00007 0.00012 2.47166 D154 -3.00737 0.00000 -0.00001 0.00004 0.00002 -3.00734 D155 -1.06741 0.00000 0.00003 0.00001 0.00003 -1.06738 D156 0.67864 0.00000 0.00005 0.00005 0.00010 0.67874 D157 1.48292 0.00000 -0.00002 0.00002 0.00001 1.48293 D158 -0.01738 -0.00001 -0.00025 -0.00026 -0.00051 -0.01789 D159 2.14937 0.00000 0.00012 -0.00002 0.00010 2.14947 D160 -1.92546 -0.00002 -0.00010 -0.00019 -0.00028 -1.92574 D161 0.24129 0.00000 0.00027 0.00005 0.00033 0.24162 D162 -0.62568 0.00000 0.00004 0.00002 0.00006 -0.62563 D163 -2.30735 0.00001 0.00007 0.00006 0.00013 -2.30722 D164 3.13255 0.00000 0.00010 0.00000 0.00009 3.13265 D165 1.05108 0.00000 -0.00008 0.00001 -0.00007 1.05101 D166 -0.63058 0.00001 -0.00006 0.00006 0.00000 -0.63059 D167 -1.47387 0.00000 -0.00003 -0.00001 -0.00004 -1.47390 D168 0.07435 0.00001 0.00024 0.00011 0.00035 0.07470 D169 -2.45182 0.00001 -0.00016 0.00020 0.00003 -2.45179 D170 2.05813 0.00001 0.00013 0.00003 0.00016 2.05829 D171 -0.46804 0.00001 -0.00027 0.00012 -0.00015 -0.46819 D172 0.55912 0.00000 -0.00010 -0.00003 -0.00012 0.55900 D173 3.03476 -0.00001 -0.00016 -0.00013 -0.00029 3.03447 D174 2.19511 -0.00001 -0.00018 -0.00019 -0.00037 2.19474 D175 -0.94774 -0.00001 0.00003 -0.00007 -0.00005 -0.94778 D176 1.52790 -0.00002 -0.00003 -0.00018 -0.00021 1.52769 D177 0.68825 -0.00002 -0.00006 -0.00023 -0.00029 0.68796 D178 -1.56721 0.00000 -0.00006 -0.00002 -0.00008 -1.56729 D179 3.03987 0.00000 -0.00013 -0.00006 -0.00019 3.03968 D180 1.28753 0.00000 0.00003 0.00000 0.00003 1.28756 D181 -0.38858 0.00000 -0.00004 -0.00005 -0.00009 -0.38866 D182 1.81721 0.00001 0.00017 0.00005 0.00022 1.81743 D183 -2.87342 -0.00001 -0.00003 -0.00003 -0.00006 -2.87348 D184 -1.15550 0.00001 0.00014 0.00014 0.00028 -1.15523 D185 0.43706 0.00000 -0.00006 0.00006 0.00000 0.43706 D186 -0.96583 -0.00001 -0.00005 0.00008 0.00003 -0.96581 D187 -2.64061 0.00001 0.00008 0.00021 0.00029 -2.64031 D188 1.52772 0.00000 0.00033 -0.00001 0.00032 1.52804 D189 -0.14705 0.00001 0.00047 0.00012 0.00059 -0.14646 D190 0.77263 0.00000 -0.00017 -0.00004 -0.00021 0.77242 D191 2.45500 0.00000 -0.00022 -0.00008 -0.00029 2.45470 D192 -1.28014 -0.00001 -0.00035 -0.00019 -0.00053 -1.28067 D193 0.40223 -0.00001 -0.00039 -0.00022 -0.00061 0.40162 D194 0.99713 -0.00001 -0.00015 -0.00011 -0.00026 0.99687 D195 -0.99207 0.00000 -0.00014 -0.00011 -0.00025 -0.99232 D196 -1.07262 -0.00001 -0.00008 -0.00013 -0.00021 -1.07283 D197 0.96961 -0.00002 -0.00016 -0.00021 -0.00037 0.96924 D198 -0.73176 0.00001 0.00023 0.00015 0.00038 -0.73138 D199 -0.73326 0.00000 0.00046 0.00024 0.00070 -0.73256 D200 0.74160 0.00000 0.00010 0.00011 0.00020 0.74181 D201 0.74010 0.00000 0.00033 0.00020 0.00053 0.74063 D202 0.81173 0.00001 0.00017 0.00017 0.00034 0.81207 D203 0.92010 -0.00001 -0.00025 0.00010 -0.00015 0.91994 D204 -0.69722 0.00002 0.00030 0.00027 0.00057 -0.69665 D205 -0.58885 0.00000 -0.00013 0.00020 0.00008 -0.58877 D206 1.04083 0.00001 0.00021 0.00017 0.00038 1.04121 D207 -0.95328 0.00001 0.00018 0.00025 0.00042 -0.95286 D208 -0.85346 -0.00001 -0.00014 -0.00022 -0.00035 -0.85381 D209 -0.98160 0.00002 0.00025 -0.00013 0.00013 -0.98147 D210 0.55582 -0.00002 -0.00034 -0.00022 -0.00056 0.55526 D211 0.42768 0.00001 0.00006 -0.00013 -0.00008 0.42760 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005238 0.001800 NO RMS Displacement 0.000639 0.001200 YES Predicted change in Energy=-2.809176D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.049986 1.908428 -4.044698 2 6 0 -5.285078 -1.899594 -7.033161 3 34 0 -4.785892 -0.863698 1.428395 4 6 0 -4.447738 -0.642319 -7.085661 5 48 0 -2.229877 -0.388758 0.697980 6 6 0 -4.157092 -0.132304 -8.508998 7 48 0 -5.949070 1.556087 1.125491 8 6 0 -3.274915 -1.049565 -9.341354 9 48 0 -5.818765 -2.415286 -0.568530 10 8 0 -2.639256 -0.714125 -10.346014 11 1 0 -5.094635 0.020361 -9.056582 12 34 0 -1.364678 1.670000 -3.707597 13 8 0 -5.231209 -2.774228 -6.129580 14 34 0 -5.631008 3.966813 -3.195023 15 8 0 -6.188123 -2.010908 -8.043038 16 34 0 -5.267314 -0.575184 -3.271533 17 8 0 -3.262334 -2.351782 -8.855096 18 34 0 -0.794221 1.871995 1.086059 19 1 0 -6.731398 -2.828761 -7.971258 20 34 0 -0.728845 -2.134547 -0.699812 21 1 0 -2.664335 -2.929683 -9.381336 22 48 0 -1.100929 -0.947980 -3.080798 23 16 0 -5.449180 0.714731 -6.146959 24 48 0 -1.054073 2.974083 -1.354722 25 34 0 -8.449133 1.962537 0.199260 26 1 0 -3.522708 -0.832573 -6.539621 27 34 0 -4.837399 3.978446 1.591658 28 34 0 -4.601411 -4.470086 -1.899337 29 1 0 -3.654665 0.838697 -8.458226 30 34 0 -8.514727 -2.474158 -1.120484 31 48 0 -4.305797 4.684905 -0.948415 32 48 0 -7.782951 2.597593 -2.333449 33 48 0 -8.020231 -0.859747 -3.192492 34 48 0 -4.082130 -3.017599 -4.122017 35 48 0 -2.230759 3.779368 2.456228 36 48 0 -1.964289 -4.567802 -1.163107 37 34 0 -1.791271 5.628176 -1.636837 38 34 0 -1.554934 -2.638825 -5.217668 39 48 0 -1.075972 6.405901 0.782377 40 34 0 -0.973182 5.989222 3.293983 41 48 0 -0.494419 -4.801261 -4.131823 42 34 0 -0.349831 -6.449982 -2.199472 43 48 0 -9.907425 -0.384858 -0.002294 44 34 0 -9.336263 1.276353 -4.250882 45 34 0 -12.505496 -0.031987 -0.563322 46 48 0 -11.444060 0.881904 -2.691235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.995738 0.000000 3 Se 6.179077 8.539332 0.000000 4 C 3.988982 1.511501 8.523645 0.000000 5 Cd 5.575200 8.449107 2.700423 8.097424 0.000000 6 C 4.909790 2.563935 9.984093 1.539636 9.410015 7 Cd 5.519196 8.885168 2.701868 8.631918 4.218718 8 C 6.115964 3.176643 10.876814 2.574784 10.115186 9 Cd 5.822957 6.507089 2.731660 6.891743 4.311726 10 O 6.969543 4.402352 11.969424 3.729029 11.056367 11 H 5.456654 2.795841 10.526710 2.177647 10.174758 12 Se 2.716866 6.258666 6.671037 5.124782 4.939247 13 O 5.260161 1.258707 7.808420 2.464337 7.830329 14 Se 2.731030 7.018953 6.739737 6.146649 6.759745 15 O 5.993292 1.359314 9.643153 2.412166 9.731623 16 Se 2.871934 3.988010 4.733321 3.901767 5.001781 17 O 6.473771 2.759604 10.501705 2.730997 9.807175 18 Se 6.076677 10.015708 4.851252 9.297687 2.706052 19 H 6.711840 1.958371 9.797956 3.283277 10.068415 20 Se 6.209983 7.805497 4.754361 7.538965 2.693455 21 H 7.335329 3.666512 11.208014 3.699011 10.403733 22 Cd 4.217239 5.833853 5.823992 5.228144 3.983267 23 S 2.793235 2.765317 7.766427 1.930190 7.644266 24 Cd 4.164983 8.596441 6.033306 7.578852 4.111545 25 Se 6.112823 8.788357 4.787245 8.710139 6.667567 26 H 3.743761 2.118505 8.067583 1.090888 7.365545 27 Se 6.055865 10.446974 4.845169 9.838658 5.164329 28 Se 6.752192 5.781953 4.910588 6.447742 5.387715 29 H 4.558490 3.491031 10.095697 2.169403 9.347341 30 Se 6.905940 6.761694 4.795266 7.448448 6.866953 31 Cd 4.166681 9.018800 6.055305 8.128054 5.723820 32 Cd 4.163934 6.967880 5.925738 6.648623 6.996033 33 Cd 4.914458 4.828363 5.640351 5.288360 6.991838 34 Cd 4.926739 3.342421 5.995135 3.815601 5.794309 35 Cd 7.005144 11.472924 5.398444 10.747743 4.523794 36 Cd 7.388860 7.252896 5.328950 7.526858 4.582422 37 Se 4.973541 9.899208 7.778678 8.721561 6.468944 38 Se 5.317768 4.213840 7.600021 3.980421 6.365002 39 Cd 7.236896 12.156498 8.187057 11.088383 6.892460 40 Se 8.942921 13.692179 8.060998 12.797926 6.999796 41 Cd 7.594049 6.307761 8.052153 6.453735 6.768235 42 Se 9.325182 8.272076 8.002913 8.625349 6.976262 43 Cd 7.477285 8.549480 5.339126 8.946986 7.709419 44 Se 5.327922 5.851480 7.585505 5.967826 8.818421 45 Se 9.347771 9.873256 8.015670 10.384646 10.358885 46 Cd 7.586696 8.032566 8.021826 8.401355 9.899623 6 7 8 9 10 6 C 0.000000 7 Cd 9.944105 0.000000 8 C 1.520664 11.112847 0.000000 9 Cd 8.427585 4.319547 9.235735 0.000000 10 O 2.452951 12.153360 1.235282 10.421248 0.000000 11 H 1.096422 10.332625 2.130074 8.860235 2.868970 12 Se 5.839462 6.662459 6.540967 6.810447 7.167787 13 O 3.714179 8.479564 4.137275 5.603511 5.361022 14 Se 6.871209 4.957782 8.276025 6.903977 9.055298 15 O 2.805595 9.840860 3.331154 7.494546 4.424907 16 Se 5.372130 4.933652 6.406046 3.316066 7.548130 17 O 2.417945 11.049982 1.390099 8.672170 2.300648 18 Se 10.362974 5.164670 11.109469 6.809147 11.865263 19 H 3.766576 10.128660 4.121890 7.470223 5.182352 20 Se 8.760437 6.648553 9.073914 5.099347 9.935617 21 H 3.288560 11.887179 1.977182 9.374464 2.416594 22 Cd 6.282580 6.889680 6.628053 5.542784 7.429973 23 S 2.822444 7.338004 4.247862 6.407220 5.250653 24 Cd 8.394166 5.667730 9.214563 7.236414 9.846776 25 Se 9.931956 2.696928 11.263597 5.164656 12.333775 26 H 2.184322 8.387304 2.821027 6.590204 3.909366 27 Se 10.926314 2.705725 12.134785 6.819772 13.013841 28 Se 7.918421 6.876084 8.297179 2.734082 9.450060 29 H 1.094465 9.880616 2.118881 8.804489 2.646895 30 Se 8.891761 5.279192 9.852300 2.752513 11.078325 31 Cd 8.966049 4.097675 10.217058 7.269532 10.965480 32 Cd 7.663980 4.051188 9.095871 5.665855 10.080985 33 Cd 6.611979 5.363855 7.769335 3.761825 8.952596 34 Cd 5.251300 7.206969 5.636154 4.000744 6.791614 35 Cd 11.800344 4.532072 12.790301 7.771530 13.574084 36 Cd 8.856870 7.656250 8.998859 4.454641 9.981593 37 Se 9.273987 6.442023 10.303058 9.058657 10.807110 38 Se 4.887405 8.783017 4.742243 6.312267 5.583919 39 Cd 11.771621 6.883713 12.763590 10.106056 13.303372 40 Se 13.671896 7.008174 14.645622 10.441956 15.289218 41 Cd 7.373872 9.889815 6.996113 6.836563 7.740877 42 Se 9.706617 10.320077 9.419506 6.989133 10.222899 43 Cd 10.271034 4.550576 11.473887 4.600043 12.646234 44 Se 6.851254 6.360559 8.250015 6.289730 9.271598 45 Se 11.525609 6.954192 12.778612 7.098768 13.910753 46 Cd 9.379494 6.724347 10.709323 6.857206 11.775718 11 12 13 14 15 11 H 0.000000 12 Se 6.726479 0.000000 13 O 4.049163 6.369241 0.000000 14 Se 7.086611 4.872335 7.362954 0.000000 15 O 2.519730 7.457261 2.271489 7.716655 0.000000 16 Se 5.818186 4.523446 3.606319 4.557177 5.067194 17 O 3.004161 6.802394 3.388712 8.807479 3.055467 18 Se 11.171181 4.831704 9.661248 6.790466 11.292100 19 H 3.460407 8.198739 2.375987 8.378728 0.984471 20 Se 9.671575 4.891383 7.082575 8.214857 9.151065 21 H 3.835959 7.418726 4.145712 9.727963 3.879726 22 Cd 7.252404 2.704858 5.448805 6.685046 7.185623 23 S 3.012268 4.852441 3.495805 4.395796 3.401509 24 Cd 9.185274 2.707975 8.561006 5.031953 9.795008 25 Se 10.034706 8.095592 8.534999 4.845629 9.425280 26 H 3.087643 4.352048 2.618614 6.218148 3.279203 27 Se 11.362994 6.743205 10.265048 4.852038 11.424718 28 Se 8.463660 7.172649 4.600819 8.597682 6.805165 29 H 1.761028 5.338874 4.578353 6.433688 3.835497 30 Se 8.994516 8.659699 5.996881 7.355654 7.317749 31 Cd 9.387365 5.035168 9.129049 2.705381 9.935328 32 Cd 7.685681 6.628947 7.055385 2.692198 7.508739 33 Cd 6.612206 7.138721 4.479997 5.385543 5.311270 34 Cd 5.882542 5.434140 2.325924 7.213900 4.563227 35 Cd 12.444948 6.572083 11.210193 6.597990 12.626267 36 Cd 9.651801 6.763441 6.209310 9.508583 8.468290 37 Se 9.869774 4.487448 10.130070 4.464488 10.896207 38 Se 5.859864 4.569736 3.790108 8.021217 5.462915 39 Cd 12.398786 6.532379 12.219489 6.520522 13.223642 40 Se 14.323063 8.235963 13.554793 8.239702 14.823149 41 Cd 8.286331 6.543282 5.526037 10.204962 7.449963 42 Se 10.554547 8.320965 7.265313 11.721414 9.377542 43 Cd 10.261934 9.535735 8.069679 6.886095 9.007264 44 Se 6.531744 7.999767 6.065326 4.699183 5.924299 45 Se 11.272048 11.700471 9.561295 8.377042 9.988567 46 Cd 9.031894 10.161104 7.986804 6.600155 8.039592 16 17 18 19 20 16 Se 0.000000 17 O 6.192933 0.000000 18 Se 6.707149 11.079641 0.000000 19 H 5.413831 3.611521 11.806022 0.000000 20 Se 5.444544 8.542507 4.387024 9.454444 0.000000 21 H 7.046195 0.984124 11.667039 4.305753 8.930130 22 Cd 4.187376 6.323357 5.040737 7.691301 2.686166 23 S 3.156744 4.638945 8.678967 4.186703 7.750572 24 Cd 5.832912 9.460278 2.690639 10.472991 5.160696 25 Se 5.348870 11.291484 7.706639 9.626241 8.786198 26 H 3.713529 2.781585 8.538755 4.041044 6.603347 27 Se 6.676152 12.316139 4.586944 11.890107 7.713606 28 Se 4.182895 7.393437 7.976797 6.640709 4.678716 29 H 5.612618 3.238918 10.017147 4.811826 8.808723 30 Se 4.333452 9.350232 9.130393 7.087955 7.804631 31 Cd 5.830088 10.635760 4.937886 10.566883 7.704629 32 Cd 4.156314 9.352228 7.814210 7.895312 8.649990 33 Cd 2.768714 7.545121 8.830834 5.326792 7.810435 34 Cd 2.844886 4.849476 7.864003 4.676637 4.871940 35 Cd 7.809612 12.907409 2.753012 13.139847 6.869550 36 Cd 5.594321 8.109399 6.920896 8.491202 2.767978 37 Se 7.296354 10.860342 4.745226 11.664027 7.890921 38 Se 4.672025 4.028459 7.788656 5.866354 4.620363 39 Cd 9.095992 13.204472 4.552791 13.924400 8.675057 40 Se 10.229223 14.913507 4.675309 15.421398 9.055701 41 Cd 6.432756 5.997550 8.476351 7.584980 4.352588 42 Se 7.735903 8.341178 8.958097 9.335478 4.584279 43 Cd 5.679329 11.242692 9.451369 8.919876 9.369860 44 Se 4.576425 8.441254 10.089807 6.121967 9.916248 45 Se 7.747306 12.632141 11.979130 9.799982 11.963649 46 Cd 6.372759 10.742000 11.343161 7.991049 11.308430 21 22 23 24 25 21 H 0.000000 22 Cd 6.787353 0.000000 23 S 5.612336 5.574338 0.000000 24 Cd 10.093261 4.285337 6.883834 0.000000 25 Se 12.214153 8.557219 7.129603 7.623976 0.000000 26 H 3.634559 4.223954 2.501925 6.889700 8.803115 27 Se 13.147283 7.750014 8.420945 4.899332 4.364320 28 Se 7.880699 5.104357 6.755986 8.264132 7.783811 29 H 4.004195 6.215345 2.928755 7.860198 9.960021 30 Se 10.132930 7.818980 6.695674 9.241188 4.629286 31 Cd 11.480004 6.822582 6.640366 3.696716 5.088780 32 Cd 10.316187 7.601252 4.851238 6.810099 2.694757 33 Cd 8.442278 6.920766 4.221157 8.161067 4.433196 34 Cd 5.447780 3.775583 4.460887 7.261357 7.908597 35 Cd 13.613496 7.367699 9.683236 4.068958 6.860245 36 Cd 8.409090 4.186412 8.055334 7.599029 9.303471 37 Se 11.574820 6.768118 7.606802 2.768982 7.818906 38 Se 4.318738 2.762480 5.222555 6.832127 9.901800 39 Cd 13.891619 8.306883 9.976475 4.042901 8.628268 40 Se 15.590721 9.422257 11.704111 5.541486 9.037774 41 Cd 5.980696 4.039837 7.683528 8.275354 11.304191 42 Se 8.326380 5.622536 9.639457 9.488022 11.921538 43 Cd 12.120434 9.346051 7.670851 9.565218 2.770830 44 Se 9.408875 8.610312 4.361185 8.936705 4.589293 45 Se 13.527840 11.714985 9.029185 11.865827 4.584074 46 Cd 11.677724 10.510975 6.921602 10.682477 4.300270 26 27 28 29 30 26 H 0.000000 27 Se 9.538974 0.000000 28 Se 5.993942 9.144421 0.000000 29 H 2.547862 10.595143 8.491086 0.000000 30 Se 7.548649 7.906614 4.461433 9.404131 0.000000 31 Cd 7.894135 2.689547 9.208991 8.462538 8.306436 32 Cd 6.899825 5.097990 7.762908 7.592717 5.265875 33 Cd 5.606401 7.511766 5.137619 7.047754 2.672838 34 Cd 3.306374 9.064279 2.705490 5.818630 5.380747 35 Cd 10.191390 2.753486 9.625198 11.392996 9.559691 36 Cd 6.729600 9.427717 2.739707 9.236145 6.877019 37 Se 8.293157 4.735366 10.485261 8.540650 10.541314 38 Se 2.980309 10.046381 4.862701 5.196465 8.077918 39 Cd 10.582706 4.549264 11.743399 11.091986 11.739310 40 Se 12.236697 4.676890 12.228318 13.108496 12.165164 41 Cd 5.542429 11.344733 4.686262 7.779078 8.877439 42 Se 7.775560 11.969253 4.699574 10.159664 9.145322 43 Cd 9.148864 6.876356 6.960003 10.587582 2.748660 44 Se 6.594188 7.853430 7.808339 7.083349 4.953852 45 Se 10.818852 8.917804 9.162762 11.892216 4.711779 46 Cd 8.972031 8.460480 8.723116 9.691994 4.723495 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.285533 0.000000 33 Cd 7.041028 3.570358 0.000000 34 Cd 8.333688 6.958838 4.585737 0.000000 35 Cd 4.088689 7.427277 9.324560 9.638446 0.000000 36 Cd 9.546798 9.304268 7.385290 3.955190 9.101969 37 Se 2.772458 6.750551 9.127604 9.282973 4.512696 38 Se 8.912396 8.632902 7.004751 2.780404 10.026896 39 Cd 4.048362 8.318362 10.807958 11.040490 3.321745 40 Se 5.550271 9.462774 11.774703 12.074165 2.677086 41 Cd 10.707383 10.540393 8.547265 4.006647 10.956482 42 Se 11.882782 11.710159 9.543157 5.422867 11.395307 43 Cd 7.614190 4.340817 3.736895 7.605097 9.072833 44 Se 6.915931 2.799107 2.723059 6.786792 10.086555 45 Se 9.467440 5.687747 5.264533 9.619317 11.367248 46 Cd 8.273757 4.058981 3.873914 8.452886 10.944249 36 37 38 39 40 36 Cd 0.000000 37 Se 10.208444 0.000000 38 Se 4.508658 9.012298 0.000000 39 Cd 11.180169 2.639906 10.864484 0.000000 40 Se 11.502118 5.011248 12.133831 2.548009 0.000000 41 Cd 3.320889 10.801849 2.641946 12.251043 13.107492 42 Se 2.687588 12.176872 5.008662 13.217126 13.612509 43 Cd 9.051956 10.232315 10.101713 11.168020 11.459277 44 Se 9.901237 9.093871 8.764267 10.948897 12.209719 45 Se 11.491318 12.164888 12.180860 13.186786 13.569378 46 Cd 11.040857 10.808108 10.796908 12.250624 13.097589 41 42 43 44 45 41 Cd 0.000000 42 Se 2.544242 0.000000 43 Cd 11.187596 11.530868 0.000000 44 Se 10.729854 12.027489 4.597429 0.000000 45 Se 13.406944 13.842970 2.681276 5.035264 0.000000 46 Cd 12.420480 13.307152 3.346093 2.651585 2.547518 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.188276 -0.206448 2.822524 2 6 0 4.700739 0.630981 3.417197 3 34 0 -0.495060 0.120516 -3.340265 4 6 0 3.570618 -0.055801 4.149174 5 48 0 -0.768359 -2.352385 -2.290333 6 6 0 3.822558 -0.263605 5.653775 7 48 0 -2.315557 1.558009 -1.954806 8 6 0 4.949316 -1.231874 5.978260 9 48 0 1.937611 1.000086 -2.462521 10 8 0 5.109001 -1.808981 7.058709 11 1 0 4.052554 0.693771 6.136139 12 34 0 -0.397927 -2.906364 2.603750 13 8 0 4.992359 0.462983 2.204317 14 34 0 -2.240483 1.586494 3.002326 15 8 0 5.387154 1.531120 4.169739 16 34 0 1.667285 0.705850 0.829385 17 8 0 5.822186 -1.401293 4.909724 18 34 0 -3.037016 -3.525392 -1.395923 19 1 0 6.103220 1.975873 3.661185 20 34 0 1.298532 -4.021406 -1.846457 21 1 0 6.529152 -2.053220 5.118749 22 48 0 1.511766 -3.478291 0.775574 23 16 0 2.023328 1.079664 3.943631 24 48 0 -2.731324 -3.102495 1.243631 25 34 0 -1.970534 4.102469 -1.130120 26 1 0 3.374835 -1.005032 3.648508 27 34 0 -4.732846 0.724104 -1.070349 28 34 0 4.262132 -0.423637 -2.250817 29 1 0 2.916930 -0.652163 6.129920 30 34 0 2.511843 3.679894 -2.207157 31 48 0 -4.109390 0.317080 1.514084 32 48 0 -1.301705 3.553468 1.421934 33 48 0 2.122922 3.406419 0.423055 34 48 0 4.085935 -0.737916 0.430575 35 48 0 -5.234708 -1.901475 -1.730766 36 48 0 3.735019 -3.065853 -2.747648 37 34 0 -4.802432 -2.061593 2.758324 38 34 0 4.081778 -3.187458 1.746011 39 48 0 -6.753881 -2.721076 1.107255 40 34 0 -7.669806 -2.910521 -1.262881 41 48 0 5.296324 -4.505821 -0.194782 42 34 0 5.726783 -4.868868 -2.675925 43 48 0 0.280714 5.285089 -2.230480 44 34 0 0.940472 4.975131 2.308792 45 34 0 0.496831 7.915000 -1.754979 46 48 0 0.686251 6.998981 0.614594 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0099419 0.0094347 0.0067045 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5421.4546680003 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20371 LenP2D= 51233. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7544 S= 0.5022 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) = -1384.41523313 A.U. after 8 cycles Convg = 0.6336D-08 -V/T = 2.1930 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20371 LenP2D= 51233. 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 0.000011026 0.000009941 -0.000015666 2 6 -0.000015683 0.000023618 -0.000035423 3 34 -0.000004749 0.000002264 -0.000004635 4 6 0.000043455 0.000019889 -0.000031701 5 48 -0.000008821 -0.000017156 -0.000005334 6 6 0.000000953 -0.000010935 0.000046804 7 48 -0.000008717 0.000015978 -0.000004916 8 6 0.000008872 0.000015473 -0.000027861 9 48 0.000017589 -0.000002865 0.000008931 10 8 -0.000016581 -0.000006329 0.000019866 11 1 0.000004777 -0.000001199 -0.000012243 12 34 -0.000012051 0.000007608 0.000000853 13 8 0.000011754 -0.000035962 0.000037894 14 34 -0.000006437 -0.000026587 0.000030293 15 8 0.000006374 0.000003856 0.000015315 16 34 -0.000017650 -0.000021777 0.000007422 17 8 -0.000005013 -0.000002727 -0.000011738 18 34 -0.000003151 0.000013737 0.000003727 19 1 -0.000008148 -0.000007741 -0.000008487 20 34 0.000005555 0.000006837 -0.000009442 21 1 0.000002262 0.000007047 -0.000000544 22 48 0.000005388 -0.000017659 0.000012721 23 16 -0.000040123 0.000015902 0.000001584 24 48 0.000003781 -0.000003291 -0.000004767 25 34 -0.000000494 -0.000008277 -0.000006424 26 1 -0.000012602 0.000008231 0.000004132 27 34 0.000003799 -0.000014839 0.000001888 28 34 0.000000501 0.000017242 0.000008064 29 1 -0.000001878 0.000003890 -0.000012039 30 34 0.000033091 -0.000025220 0.000019786 31 48 -0.000001145 0.000002322 -0.000014415 32 48 -0.000003041 0.000007465 -0.000008481 33 48 -0.000021334 0.000019988 -0.000001393 34 48 -0.000013650 -0.000002515 0.000028711 35 48 0.000021061 0.000001995 -0.000003360 36 48 -0.000001958 -0.000027931 -0.000027907 37 34 -0.000005963 0.000003198 0.000009527 38 34 0.000031372 0.000012134 -0.000027746 39 48 -0.000009725 -0.000005397 0.000004655 40 34 -0.000007877 0.000001838 0.000000950 41 48 0.000003827 0.000008544 0.000009570 42 34 0.000003515 0.000016055 0.000005568 43 48 -0.000007733 -0.000018072 -0.000011959 44 34 0.000004917 0.000006950 -0.000009047 45 34 0.000000103 0.000006954 0.000004375 46 48 0.000010552 -0.000002477 0.000012892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046804 RMS 0.000015143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000060940 RMS 0.000008260 Search for a local minimum. Step number 48 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 47 48 DE= -6.73D-07 DEPred=-2.81D-07 R= 2.40D+00 Trust test= 2.40D+00 RLast= 6.99D-03 DXMaxT set to 1.09D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 1 ITU= 1 0 -1 1 1 1 1 -1 1 0 -1 1 -1 1 1 0 -1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00131 0.00317 0.00550 0.00664 0.00682 Eigenvalues --- 0.00759 0.00954 0.00981 0.01090 0.01117 Eigenvalues --- 0.01291 0.01308 0.01396 0.01482 0.01574 Eigenvalues --- 0.01627 0.01724 0.01921 0.02070 0.02180 Eigenvalues --- 0.02316 0.02400 0.02742 0.03234 0.03463 Eigenvalues --- 0.03920 0.04225 0.04251 0.04462 0.04579 Eigenvalues --- 0.04678 0.04967 0.05028 0.05160 0.05306 Eigenvalues --- 0.05347 0.05427 0.05557 0.05655 0.06024 Eigenvalues --- 0.06382 0.06538 0.06808 0.07018 0.07240 Eigenvalues --- 0.07481 0.07579 0.07688 0.07746 0.08028 Eigenvalues --- 0.08147 0.08295 0.08330 0.08403 0.08501 Eigenvalues --- 0.08534 0.08655 0.08781 0.08863 0.08905 Eigenvalues --- 0.08950 0.09007 0.09063 0.09136 0.09183 Eigenvalues --- 0.09369 0.09379 0.09430 0.09498 0.09545 Eigenvalues --- 0.09640 0.09656 0.09747 0.09832 0.09896 Eigenvalues --- 0.09951 0.10102 0.10177 0.10205 0.10281 Eigenvalues --- 0.10568 0.10623 0.10774 0.10820 0.11143 Eigenvalues --- 0.11397 0.11613 0.11817 0.11883 0.12155 Eigenvalues --- 0.12262 0.12432 0.12869 0.13069 0.13344 Eigenvalues --- 0.13653 0.13785 0.13982 0.14207 0.14711 Eigenvalues --- 0.15013 0.15278 0.15541 0.15906 0.16213 Eigenvalues --- 0.16308 0.16715 0.16936 0.17626 0.17913 Eigenvalues --- 0.20589 0.22880 0.23357 0.24435 0.25261 Eigenvalues --- 0.26847 0.27388 0.28377 0.29738 0.29898 Eigenvalues --- 0.34912 0.37149 0.37287 0.37375 0.40199 Eigenvalues --- 0.41846 0.43178 0.55370 0.56064 0.70012 Eigenvalues --- 0.72195 2.01069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-7.41394743D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.63268 -0.47370 -0.39639 0.25616 -0.01875 Iteration 1 RMS(Cart)= 0.00042691 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.13413 0.00000 -0.00009 0.00005 -0.00004 5.13410 R2 5.16090 -0.00001 -0.00002 -0.00007 -0.00009 5.16081 R3 5.42717 0.00002 -0.00028 0.00030 0.00001 5.42718 R4 5.27845 0.00001 0.00023 -0.00008 0.00014 5.27859 R5 2.85632 0.00002 -0.00002 0.00000 -0.00002 2.85631 R6 2.37861 0.00005 0.00006 -0.00001 0.00005 2.37866 R7 2.56873 0.00000 0.00007 -0.00004 0.00003 2.56876 R8 5.10306 0.00000 -0.00028 0.00002 -0.00026 5.10280 R9 5.10579 0.00000 0.00002 0.00004 0.00006 5.10585 R10 5.16209 -0.00002 0.00014 -0.00024 -0.00010 5.16199 R11 2.90949 -0.00001 -0.00011 0.00002 -0.00009 2.90940 R12 3.64753 0.00002 0.00024 0.00001 0.00025 3.64778 R13 2.06148 -0.00001 -0.00002 0.00000 -0.00002 2.06145 R14 5.11370 0.00001 0.00020 0.00005 0.00026 5.11395 R15 5.08989 0.00000 -0.00007 -0.00002 -0.00009 5.08980 R16 2.87364 0.00000 0.00005 -0.00002 0.00003 2.87367 R17 2.07194 0.00000 -0.00002 0.00002 -0.00001 2.07193 R18 2.06824 0.00000 0.00000 0.00001 0.00001 2.06825 R19 5.09646 0.00000 -0.00017 -0.00004 -0.00020 5.09625 R20 5.11308 -0.00001 -0.00015 -0.00008 -0.00023 5.11285 R21 2.33435 -0.00003 0.00000 -0.00005 -0.00005 2.33430 R22 2.62691 0.00000 0.00000 -0.00003 -0.00003 2.62688 R23 5.16667 -0.00001 0.00011 -0.00003 0.00007 5.16674 R24 5.20150 0.00000 -0.00041 0.00010 -0.00031 5.20119 R25 5.11144 0.00001 0.00002 0.00005 0.00008 5.11152 R26 5.11733 0.00000 -0.00008 0.00003 -0.00005 5.11728 R27 5.11243 -0.00001 0.00005 -0.00009 -0.00003 5.11240 R28 5.08752 -0.00002 -0.00013 -0.00010 -0.00022 5.08729 R29 1.86038 0.00001 0.00003 -0.00001 0.00002 1.86040 R30 5.23211 0.00000 0.00052 -0.00004 0.00047 5.23258 R31 5.37605 0.00000 0.00022 -0.00005 0.00017 5.37623 R32 1.85973 0.00000 0.00000 0.00000 0.00000 1.85972 R33 5.08457 0.00000 0.00013 -0.00005 0.00008 5.08465 R34 5.20244 -0.00001 -0.00012 -0.00006 -0.00018 5.20226 R35 5.07612 -0.00001 -0.00012 -0.00005 -0.00017 5.07595 R36 5.23072 0.00000 0.00031 0.00007 0.00038 5.23110 R37 5.22033 -0.00001 0.00005 0.00000 0.00005 5.22038 R38 5.23262 0.00000 -0.00006 0.00008 0.00002 5.23264 R39 5.09235 -0.00001 0.00012 -0.00006 0.00005 5.09240 R40 5.23611 0.00000 0.00014 0.00009 0.00023 5.23634 R41 5.08251 0.00000 -0.00003 0.00000 -0.00003 5.08248 R42 5.20333 0.00000 0.00004 0.00006 0.00010 5.20344 R43 5.11264 0.00000 -0.00006 0.00000 -0.00006 5.11258 R44 5.17730 -0.00001 0.00004 -0.00013 -0.00009 5.17720 R45 5.05093 0.00001 -0.00007 0.00012 0.00005 5.05098 R46 5.19421 0.00001 0.00006 -0.00004 0.00002 5.19423 R47 5.23919 -0.00001 -0.00011 -0.00006 -0.00017 5.23902 R48 5.28955 -0.00001 -0.00007 -0.00001 -0.00008 5.28946 R49 5.14584 0.00000 0.00000 0.00001 0.00001 5.14585 R50 5.25420 0.00003 0.00033 0.00001 0.00034 5.25454 R51 6.27719 -0.00001 -0.00005 -0.00009 -0.00014 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-2.45179 0.00000 -0.00015 0.00030 0.00015 -2.45164 D170 2.05829 0.00001 0.00022 0.00012 0.00034 2.05863 D171 -0.46819 0.00001 -0.00018 0.00028 0.00010 -0.46809 D172 0.55900 0.00000 -0.00016 -0.00001 -0.00017 0.55883 D173 3.03447 -0.00001 -0.00016 -0.00007 -0.00023 3.03424 D174 2.19474 -0.00001 -0.00018 -0.00014 -0.00032 2.19442 D175 -0.94778 -0.00001 -0.00007 -0.00013 -0.00020 -0.94799 D176 1.52769 -0.00001 -0.00007 -0.00019 -0.00026 1.52742 D177 0.68796 -0.00001 -0.00009 -0.00027 -0.00035 0.68761 D178 -1.56729 0.00000 -0.00004 0.00006 0.00002 -1.56727 D179 3.03968 0.00000 -0.00013 0.00003 -0.00011 3.03957 D180 1.28756 0.00000 0.00012 -0.00005 0.00008 1.28763 D181 -0.38866 0.00000 0.00003 -0.00008 -0.00005 -0.38871 D182 1.81743 0.00000 0.00000 0.00002 0.00002 1.81745 D183 -2.87348 -0.00001 -0.00023 0.00002 -0.00021 -2.87369 D184 -1.15523 0.00001 0.00030 0.00004 0.00034 -1.15488 D185 0.43706 0.00000 0.00008 0.00003 0.00011 0.43717 D186 -0.96581 -0.00001 -0.00015 -0.00004 -0.00019 -0.96599 D187 -2.64031 0.00000 -0.00004 0.00010 0.00005 -2.64026 D188 1.52804 0.00000 0.00024 -0.00020 0.00005 1.52809 D189 -0.14646 0.00000 0.00035 -0.00006 0.00028 -0.14618 D190 0.77242 0.00001 -0.00006 0.00021 0.00015 0.77257 D191 2.45470 0.00000 -0.00011 0.00014 0.00002 2.45472 D192 -1.28067 0.00000 -0.00029 -0.00001 -0.00030 -1.28097 D193 0.40162 -0.00001 -0.00034 -0.00009 -0.00043 0.40118 D194 0.99687 -0.00001 -0.00017 -0.00007 -0.00023 0.99663 D195 -0.99232 0.00000 -0.00011 -0.00007 -0.00017 -0.99249 D196 -1.07283 0.00000 -0.00005 -0.00012 -0.00017 -1.07300 D197 0.96924 -0.00001 -0.00016 -0.00021 -0.00037 0.96887 D198 -0.73138 0.00000 0.00020 0.00008 0.00028 -0.73110 D199 -0.73256 0.00000 0.00037 0.00005 0.00042 -0.73214 D200 0.74181 0.00000 0.00006 0.00010 0.00016 0.74197 D201 0.74063 0.00000 0.00023 0.00007 0.00030 0.74092 D202 0.81207 0.00000 0.00012 0.00011 0.00023 0.81230 D203 0.91994 -0.00001 -0.00016 0.00019 0.00002 0.91997 D204 -0.69665 0.00001 0.00032 0.00019 0.00051 -0.69614 D205 -0.58877 0.00000 0.00004 0.00027 0.00030 -0.58847 D206 1.04121 0.00001 0.00011 0.00017 0.00028 1.04149 D207 -0.95286 0.00001 0.00010 0.00026 0.00036 -0.95250 D208 -0.85381 0.00000 -0.00014 -0.00017 -0.00031 -0.85412 D209 -0.98147 0.00001 0.00040 -0.00039 0.00001 -0.98146 D210 0.55526 -0.00001 -0.00027 -0.00014 -0.00041 0.55485 D211 0.42760 0.00000 0.00028 -0.00036 -0.00009 0.42751 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002006 0.001800 NO RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-1.637573D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.050156 1.908137 -4.044807 2 6 0 -5.284665 -1.899735 -7.033102 3 34 0 -4.786128 -0.863232 1.428630 4 6 0 -4.447747 -0.642195 -7.085709 5 48 0 -2.230242 -0.388832 0.697922 6 6 0 -4.157423 -0.131927 -8.508968 7 48 0 -5.949266 1.556531 1.125113 8 6 0 -3.275244 -1.048834 -9.341746 9 48 0 -5.818664 -2.414972 -0.568282 10 8 0 -2.640084 -0.713069 -10.346582 11 1 0 -5.095022 0.020668 -9.056468 12 34 0 -1.364899 1.669504 -3.707596 13 8 0 -5.230417 -2.774404 -6.129541 14 34 0 -5.631066 3.966458 -3.194928 15 8 0 -6.187774 -2.011265 -8.042921 16 34 0 -5.267638 -0.575377 -3.271541 17 8 0 -3.262066 -2.351098 -8.855672 18 34 0 -0.794126 1.871783 1.086047 19 1 0 -6.730737 -2.829339 -7.971197 20 34 0 -0.729237 -2.134839 -0.699536 21 1 0 -2.664042 -2.928723 -9.382183 22 48 0 -1.100718 -0.948424 -3.080592 23 16 0 -5.449858 0.714423 -6.146822 24 48 0 -1.054090 2.973705 -1.354846 25 34 0 -8.449313 1.962355 0.198880 26 1 0 -3.522678 -0.832049 -6.539621 27 34 0 -4.837066 3.978484 1.591414 28 34 0 -4.601772 -4.470102 -1.899086 29 1 0 -3.655188 0.839176 -8.458153 30 34 0 -8.514432 -2.474563 -1.120287 31 48 0 -4.305376 4.684739 -0.948684 32 48 0 -7.783274 2.597573 -2.333856 33 48 0 -8.020818 -0.859747 -3.192223 34 48 0 -4.081709 -3.017688 -4.121594 35 48 0 -2.230419 3.779281 2.456106 36 48 0 -1.964704 -4.568301 -1.162907 37 34 0 -1.790901 5.627905 -1.637071 38 34 0 -1.554306 -2.639476 -5.217423 39 48 0 -1.075980 6.405832 0.782189 40 34 0 -0.973140 5.989319 3.293814 41 48 0 -0.493770 -4.801623 -4.131034 42 34 0 -0.349346 -6.450058 -2.198410 43 48 0 -9.907497 -0.385261 -0.002534 44 34 0 -9.336520 1.276260 -4.251226 45 34 0 -12.505491 -0.031153 -0.562937 46 48 0 -11.443989 0.882154 -2.691030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.995378 0.000000 3 Se 6.179050 8.539542 0.000000 4 C 3.988654 1.511492 8.523927 0.000000 5 Cd 5.575090 8.448731 2.700286 8.097310 0.000000 6 C 4.909389 2.563982 9.984284 1.539587 9.409934 7 Cd 5.518906 8.885041 2.701901 8.631719 4.218776 8 C 6.115695 3.176735 10.877418 2.574843 10.115462 9 Cd 5.822638 6.507266 2.731609 6.891952 4.311065 10 O 6.969317 4.402401 11.970115 3.729069 11.056860 11 H 5.456283 2.796055 10.526822 2.177669 10.174614 12 Se 2.716848 6.258037 6.670860 5.124407 4.939044 13 O 5.259784 1.258734 7.808708 2.464375 7.829831 14 Se 2.730981 7.018817 6.739222 6.146390 6.759323 15 O 5.992999 1.359330 9.643281 2.412115 9.731222 16 Se 2.871941 3.987926 4.733532 3.901867 5.001720 17 O 6.473530 2.759782 10.502542 2.731109 9.807462 18 Se 6.076900 10.015481 4.851160 9.297668 2.706188 19 H 6.711612 1.958395 9.798155 3.283250 10.067977 20 Se 6.210073 7.805207 4.754413 7.539132 2.693408 21 H 7.335128 3.666697 11.209067 3.699136 10.404217 22 Cd 4.217681 5.833759 5.824310 5.228513 3.983231 23 S 2.793310 2.765250 7.766402 1.930324 7.644188 24 Cd 4.165061 8.595974 6.033070 7.578551 4.111428 25 Se 6.112643 8.788191 4.786977 8.709849 6.667381 26 H 3.743120 2.118508 8.067856 1.090875 7.365383 27 Se 6.055787 10.446821 4.844719 9.838430 5.164040 28 Se 6.752061 5.781976 4.910925 6.448074 5.387519 29 H 4.558102 3.491074 10.095826 2.169380 9.347309 30 Se 6.905841 6.761893 4.795166 7.448608 6.866382 31 Cd 4.166609 9.018561 6.054975 8.127704 5.723514 32 Cd 4.163994 6.967908 5.925906 6.648455 6.996174 33 Cd 4.914697 4.829126 5.640524 5.288989 6.991835 34 Cd 4.926524 3.342723 5.995238 3.816140 5.793665 35 Cd 7.005320 11.472782 5.398174 10.747662 4.523758 36 Cd 7.389094 7.252763 5.329543 7.527243 4.582701 37 Se 4.973741 9.898934 7.778481 8.721275 6.468875 38 Se 5.318372 4.214201 7.600641 3.981410 6.365029 39 Cd 7.237049 12.156243 8.186719 11.088161 6.892524 40 Se 8.943122 13.692027 8.060722 12.797827 6.999984 41 Cd 7.594484 6.308378 8.052647 6.454834 6.768077 42 Se 9.325481 8.272670 8.003317 8.626347 6.976028 43 Cd 7.477171 8.549450 5.339017 8.946858 7.709143 44 Se 5.327994 5.851778 7.585793 5.967819 8.818491 45 Se 9.347565 9.873954 8.015439 10.384950 10.358496 46 Cd 7.586443 8.033042 8.021538 8.401444 9.899168 6 7 8 9 10 6 C 0.000000 7 Cd 9.943698 0.000000 8 C 1.520683 11.112762 0.000000 9 Cd 8.427723 4.319431 9.236286 0.000000 10 O 2.452930 12.153253 1.235257 10.421851 0.000000 11 H 1.096419 10.332144 2.129979 8.860322 2.868708 12 Se 5.839222 6.662151 6.540828 6.809864 7.167906 13 O 3.714253 8.479609 4.137457 5.603823 5.361190 14 Se 6.870765 4.956991 8.275653 6.903413 9.054839 15 O 2.805607 9.840677 3.331073 7.494628 4.424733 16 Se 5.372138 4.933581 6.406339 3.315923 7.548456 17 O 2.417972 11.050190 1.390084 8.673010 2.300611 18 Se 10.362960 5.164918 11.109672 6.808749 11.865665 19 H 3.766586 10.128644 4.121775 7.470390 5.182132 20 Se 8.760785 6.648629 9.074655 5.098820 9.936713 21 H 3.288580 11.887535 1.977167 9.375522 2.416560 22 Cd 6.283103 6.889932 6.628779 5.542696 7.430993 23 S 2.822488 7.337547 4.248007 6.406968 5.250767 24 Cd 8.393872 5.667568 9.214386 7.235861 9.846775 25 Se 9.931413 2.696820 11.263294 5.164286 12.333362 26 H 2.184353 8.387002 2.821369 6.590454 3.909741 27 Se 10.925892 2.705601 12.134546 6.819391 13.013575 28 Se 7.918823 6.876178 8.298069 2.734121 9.451122 29 H 1.094470 9.880100 2.118886 8.804553 2.646898 30 Se 8.891799 5.279359 9.852623 2.752350 11.078598 31 Cd 8.965493 4.097400 10.216581 7.269157 10.964945 32 Cd 7.663484 4.051151 9.095556 5.665911 10.080503 33 Cd 6.612362 5.363686 7.769998 3.762084 8.953138 34 Cd 5.251894 7.206885 5.637088 4.000788 6.792644 35 Cd 11.800159 4.532326 12.790296 7.771178 13.574161 36 Cd 8.857429 7.656718 8.999865 4.454594 9.982927 37 Se 9.273567 6.441874 10.302627 9.058314 10.806694 38 Se 4.888588 8.783503 4.743608 6.312659 5.585537 39 Cd 11.771287 6.883475 12.763341 10.105613 13.303184 40 Se 13.671685 7.008187 14.645568 10.441599 15.289248 41 Cd 7.375278 9.890179 6.997968 6.836943 7.743124 42 Se 9.707903 10.320387 9.421325 6.989469 10.225127 43 Cd 10.270684 4.550795 11.473796 4.599821 12.646030 44 Se 6.850869 6.360587 8.249758 6.290038 9.271086 45 Se 11.525616 6.953729 12.778913 7.099034 13.910823 46 Cd 9.379276 6.723817 10.709301 6.857214 11.775439 11 12 13 14 15 11 H 0.000000 12 Se 6.726285 0.000000 13 O 4.049403 6.368388 0.000000 14 Se 7.086202 4.872269 7.362860 0.000000 15 O 2.519947 7.456757 2.271549 7.716614 0.000000 16 Se 5.818113 4.523384 3.606282 4.556997 5.067000 17 O 3.004217 6.801998 3.389009 8.807253 3.055456 18 Se 11.171166 4.831740 9.660872 6.790464 11.291924 19 H 3.460624 8.198177 2.376063 8.378836 0.984479 20 Se 9.671846 4.891372 7.081993 8.214667 9.150749 21 H 3.835970 7.418383 4.146055 9.727738 3.879695 22 Cd 7.252910 2.704898 5.448368 6.685297 7.185575 23 S 3.012183 4.852720 3.495765 4.395707 3.401337 24 Cd 9.185017 2.707946 8.560384 5.031916 9.794640 25 Se 10.034086 8.095384 8.535051 4.845295 9.425047 26 H 3.087703 4.351338 2.618641 6.217551 3.279206 27 Se 11.362581 6.742910 10.264958 4.851768 11.424619 28 Se 8.463949 7.172365 4.600798 8.597337 6.804998 29 H 1.760982 5.338788 4.578399 6.433158 3.835547 30 Se 8.994527 8.659289 5.997273 7.355589 7.317845 31 Cd 9.386866 5.034843 9.128844 2.705364 9.935194 32 Cd 7.685093 6.629028 7.055668 2.692079 7.508691 33 Cd 6.612472 7.138906 4.481082 5.385460 5.311810 34 Cd 5.883144 5.433435 2.326063 7.213703 4.563463 35 Cd 12.444778 6.572025 11.210001 6.598002 12.626189 36 Cd 9.652245 6.763536 6.208897 9.508598 8.468019 37 Se 9.869436 4.487481 10.129726 4.464772 10.896069 38 Se 5.860999 4.569766 3.789982 8.021772 5.463251 39 Cd 12.398475 6.532568 12.219169 6.520492 13.223484 40 Se 14.322855 8.236141 13.554589 8.239661 14.823067 41 Cd 8.287697 6.543214 5.526253 10.205261 7.450546 42 Se 10.555790 8.320834 7.265609 11.721495 9.378083 43 Cd 10.261502 9.535487 8.069901 6.885978 9.007112 44 Se 6.531245 7.999807 6.065973 4.699289 5.924473 45 Se 11.271992 11.700167 9.562386 8.376515 9.989223 46 Cd 9.031630 10.160776 7.987631 6.599766 8.040051 16 17 18 19 20 16 Se 0.000000 17 O 6.193385 0.000000 18 Se 6.707419 11.079767 0.000000 19 H 5.413665 3.611466 11.805828 0.000000 20 Se 5.444650 8.543100 4.386974 9.453962 0.000000 21 H 7.046764 0.984123 11.667274 4.305666 8.930962 22 Cd 4.187940 6.323803 5.040678 7.691097 2.686077 23 S 3.156585 4.639152 8.679269 4.186556 7.750838 24 Cd 5.832982 9.459972 2.690682 10.472619 5.160638 25 Se 5.348548 11.291516 7.706956 9.626215 8.785996 26 H 3.713638 2.782000 8.538531 4.041066 6.603573 27 Se 6.676180 12.316081 4.586824 11.890163 7.713328 28 Se 4.182809 7.394531 7.976760 6.640416 4.678558 29 H 5.612655 3.238891 10.017170 4.811874 8.809205 30 Se 4.333183 9.350870 9.130267 7.088188 7.803955 31 Cd 5.830131 10.635411 4.937786 10.566903 7.704382 32 Cd 4.156356 9.352260 7.814775 7.895495 8.650212 33 Cd 2.768964 7.546159 8.831191 5.327495 7.810667 34 Cd 2.844978 4.850531 7.863502 4.676779 4.871240 35 Cd 7.809846 12.907447 2.752917 13.139840 6.869385 36 Cd 5.594564 8.110350 6.921180 8.490693 2.768181 37 Se 7.296567 10.859881 4.745249 11.663966 7.890900 38 Se 4.672878 4.029450 7.788650 5.866409 4.620249 39 Cd 9.096153 13.204210 4.552952 13.924311 8.675183 40 Se 10.229459 14.913476 4.675509 15.421386 9.055842 41 Cd 6.433482 5.999229 8.475995 7.585283 4.352282 42 Se 7.736477 8.342934 8.957596 9.335782 4.583891 43 Cd 5.678983 11.242968 9.451602 8.919917 9.369487 44 Se 4.576478 8.441424 10.090274 6.122437 9.916422 45 Se 7.747209 12.632993 11.978998 9.801018 11.963458 46 Cd 6.372496 10.742467 11.343071 7.991877 11.308148 21 22 23 24 25 21 H 0.000000 22 Cd 6.787902 0.000000 23 S 5.612562 5.575110 0.000000 24 Cd 10.093004 4.285261 6.884051 0.000000 25 Se 12.214286 8.557419 7.128955 7.624056 0.000000 26 H 3.635032 4.224254 2.501977 6.889091 8.802717 27 Se 13.147295 7.749990 8.420801 4.899075 4.364889 28 Se 7.882093 5.104464 6.755872 8.263928 7.783414 29 H 4.004156 6.216027 2.928934 7.859955 9.959387 30 Se 10.133718 7.818891 6.695319 9.240960 4.629329 31 Cd 11.479664 6.822564 6.640322 3.696413 5.089253 32 Cd 10.316269 7.601859 4.850751 6.810423 2.694784 33 Cd 8.443419 6.921569 4.221078 8.161287 4.432544 34 Cd 5.448989 3.775162 4.461169 7.260727 7.908432 35 Cd 13.613612 7.367662 9.683414 4.068914 6.860826 36 Cd 8.410338 4.186585 8.055612 7.599204 9.303444 37 Se 11.574325 6.768175 7.607109 2.768993 7.819298 38 Se 4.319769 2.762508 5.223768 6.832094 9.902238 39 Cd 13.891375 8.307031 9.976679 4.043129 8.628487 40 Se 15.590751 9.422398 11.704321 5.541708 9.038154 41 Cd 5.982675 4.039673 7.684594 8.275076 11.304434 42 Se 8.328517 5.622347 9.640279 9.487653 11.921626 43 Cd 12.120836 9.346173 7.670210 9.565260 2.770950 44 Se 9.409068 8.610925 4.360628 8.936945 4.589260 45 Se 13.528826 11.715324 9.028710 11.865534 4.583341 46 Cd 11.678261 10.511233 6.920999 10.682227 4.299592 26 27 28 29 30 26 H 0.000000 27 Se 9.538478 0.000000 28 Se 5.994535 9.144263 0.000000 29 H 2.547806 10.594616 8.491514 0.000000 30 Se 7.548817 7.906843 4.460673 9.404116 0.000000 31 Cd 7.893424 2.689533 9.208812 8.461868 8.306696 32 Cd 6.899525 5.098510 7.762925 7.592106 5.266299 33 Cd 5.607059 7.511853 5.137776 7.048055 2.672864 34 Cd 3.307021 9.063964 2.705461 5.819197 5.380694 35 Cd 10.191046 2.753540 9.625141 11.392771 9.559811 36 Cd 6.730224 9.427845 2.739659 9.236837 6.876372 37 Se 8.292469 4.735275 10.485198 8.540178 10.541486 38 Se 2.981525 10.046600 4.863086 5.197794 8.078185 39 Cd 10.582162 4.548916 11.743355 11.091613 11.739310 40 Se 12.236325 4.676702 12.228355 13.108245 12.165224 41 Cd 5.543744 11.344642 4.686917 7.780562 8.877546 42 Se 7.776772 11.968997 4.700314 10.160999 9.145247 43 Cd 9.148718 6.876933 6.959421 10.587167 2.748670 44 Se 6.594124 7.853887 7.808398 7.082853 4.954522 45 Se 10.819109 8.917576 9.162878 11.892005 4.712690 46 Cd 8.972029 8.460379 8.722943 9.691593 4.724096 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.286110 0.000000 33 Cd 7.041257 3.570194 0.000000 34 Cd 8.333352 6.959077 4.586614 0.000000 35 Cd 4.088753 7.427945 9.324855 9.638061 0.000000 36 Cd 9.546904 9.304656 7.385663 3.954736 9.102197 37 Se 2.772368 6.751070 9.127978 9.282614 4.512725 38 Se 8.912611 8.633753 7.006044 2.780585 10.026995 39 Cd 4.048097 8.318676 10.808116 11.040119 3.321671 40 Se 5.550182 9.463220 11.774895 12.073842 2.677082 41 Cd 10.707322 10.541102 8.548463 4.006972 10.956198 42 Se 11.882579 11.710733 9.544147 5.423130 11.394838 43 Cd 7.614712 4.341046 3.736149 7.605007 9.073359 44 Se 6.916423 2.799062 2.723065 6.787329 10.087125 45 Se 9.467329 5.687327 5.264219 9.619955 11.367108 46 Cd 8.273766 4.058456 3.873436 8.453310 10.944232 36 37 38 39 40 36 Cd 0.000000 37 Se 10.208704 0.000000 38 Se 4.508646 9.012462 0.000000 39 Cd 11.180555 2.639906 10.864701 0.000000 40 Se 11.502560 5.011286 12.134043 2.548003 0.000000 41 Cd 3.320823 10.801733 2.641942 12.250949 13.107348 42 Se 2.687501 12.176632 5.008683 13.216878 13.612191 43 Cd 9.051643 10.232741 10.102097 11.168277 11.459664 44 Se 9.901529 9.094337 8.765237 10.949169 12.210105 45 Se 11.491469 12.164750 12.181792 13.186276 13.568925 46 Cd 11.040808 10.808102 10.797702 12.250301 13.097334 41 42 43 44 45 41 Cd 0.000000 42 Se 2.544255 0.000000 43 Cd 11.187807 11.530910 0.000000 44 Se 10.730766 12.028273 4.597614 0.000000 45 Se 13.407839 13.843734 2.681235 5.035394 0.000000 46 Cd 12.421201 13.307709 3.345917 2.651596 2.547488 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.188150 -0.206156 2.822549 2 6 0 4.700350 0.631972 3.417454 3 34 0 -0.495435 0.120468 -3.340206 4 6 0 3.570217 -0.054593 4.149598 5 48 0 -0.767560 -2.352360 -2.290153 6 6 0 3.821885 -0.261886 5.654264 7 48 0 -2.316059 1.557565 -1.954439 8 6 0 4.948773 -1.229806 5.979429 9 48 0 1.937052 1.000352 -2.462427 10 8 0 5.108387 -1.806267 7.060205 11 1 0 4.051632 0.695626 6.136468 12 34 0 -0.396987 -2.906113 2.603740 13 8 0 4.992095 0.463586 2.204630 14 34 0 -2.240877 1.586163 3.001899 15 8 0 5.386653 1.532370 4.169817 16 34 0 1.667190 0.706637 0.829420 17 8 0 5.821833 -1.399673 4.911138 18 34 0 -3.035927 -3.526350 -1.395886 19 1 0 6.102831 1.976936 3.661241 20 34 0 1.299743 -4.020838 -1.846431 21 1 0 6.528846 -2.051398 5.120625 22 48 0 1.512781 -3.478110 0.775604 23 16 0 2.022995 1.081083 3.943456 24 48 0 -2.730302 -3.103107 1.243664 25 34 0 -1.971188 4.102078 -1.130210 26 1 0 3.374334 -1.003900 3.649143 27 34 0 -4.732962 0.722539 -1.070363 28 34 0 4.262239 -0.422352 -2.250677 29 1 0 2.916232 -0.650437 6.130376 30 34 0 2.511223 3.680048 -2.207504 31 48 0 -4.109391 0.315734 1.514062 32 48 0 -1.302500 3.553576 1.422017 33 48 0 2.121896 3.407571 0.422778 34 48 0 4.085852 -0.737285 0.430595 35 48 0 -5.234079 -1.903233 -1.730805 36 48 0 3.736266 -3.064734 -2.747566 37 34 0 -4.801840 -2.062992 2.758331 38 34 0 4.082777 -3.187007 1.746081 39 48 0 -6.753180 -2.722676 1.107212 40 34 0 -7.669061 -2.912539 -1.262900 41 48 0 5.297254 -4.505192 -0.194869 42 34 0 5.727598 -4.868105 -2.676065 43 48 0 0.279944 5.285054 -2.230726 44 34 0 0.939289 4.975784 2.308841 45 34 0 0.493987 7.915107 -1.755305 46 48 0 0.684070 6.999161 0.614212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0099414 0.0094349 0.0067045 Standard basis: LANL2DZ (5D, 7F) There are 506 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. 506 basis functions, 1000 primitive gaussians, 538 cartesian basis functions 178 alpha electrons 177 beta electrons nuclear repulsion energy 5421.4198011141 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20371 LenP2D= 51229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 506 RedAO= T NBF= 506 NBsUse= 506 1.00D-06 NBFU= 506 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 = 0.7544 S= 0.5022 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) = -1384.41523334 A.U. after 7 cycles Convg = 0.6871D-08 -V/T = 2.1930 = 0.0000 = 0.0000 = 0.5000 = 0.7544 S= 0.5022 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7544, after 0.7500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 81356 LenC2= 20371 LenP2D= 51229. 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 0.000002626 0.000003576 -0.000015266 2 6 -0.000010207 -0.000006179 -0.000025597 3 34 -0.000012433 -0.000008219 -0.000008018 4 6 0.000009111 0.000028632 0.000004889 5 48 0.000007326 -0.000005288 0.000000289 6 6 0.000010020 -0.000010010 0.000016681 7 48 -0.000004150 0.000008541 0.000000334 8 6 -0.000006667 0.000011363 0.000007608 9 48 0.000030115 -0.000002810 0.000009653 10 8 0.000003137 0.000006899 -0.000011234 11 1 -0.000005696 -0.000001568 -0.000002561 12 34 -0.000007746 0.000007072 -0.000002498 13 8 0.000008555 -0.000004604 0.000010655 14 34 0.000002596 -0.000012747 0.000018705 15 8 0.000006496 -0.000011390 0.000021939 16 34 -0.000023148 -0.000027594 0.000008583 17 8 -0.000004938 -0.000006972 -0.000000190 18 34 -0.000005507 0.000005732 -0.000006670 19 1 -0.000005074 0.000000158 -0.000006349 20 34 0.000004043 -0.000002283 -0.000008438 21 1 0.000002133 0.000004648 -0.000002012 22 48 0.000003556 -0.000013138 0.000006082 23 16 -0.000010145 0.000009945 -0.000006762 24 48 0.000009071 -0.000002926 0.000003892 25 34 -0.000007200 -0.000008370 -0.000015168 26 1 -0.000003000 0.000005835 0.000000773 27 34 0.000004003 -0.000004952 0.000002890 28 34 0.000012094 0.000013117 0.000009789 29 1 -0.000000572 0.000001605 -0.000008065 30 34 -0.000001788 -0.000009695 0.000015556 31 48 -0.000011620 0.000004023 -0.000010732 32 48 0.000000111 0.000004565 0.000003887 33 48 0.000005768 0.000010923 -0.000008658 34 48 -0.000017933 0.000004018 0.000004601 35 48 0.000015602 0.000000978 -0.000001634 36 48 -0.000000920 -0.000015445 -0.000017206 37 34 -0.000006797 0.000004579 0.000005588 38 34 0.000014892 0.000017026 -0.000019344 39 48 -0.000006442 -0.000005487 0.000003927 40 34 -0.000007637 0.000001920 0.000000974 41 48 0.000002841 0.000009692 0.000008731 42 34 0.000001962 0.000010095 0.000001265 43 48 0.000000096 -0.000018189 0.000002386 44 34 0.000000885 -0.000000147 -0.000000341 45 34 -0.000002352 -0.000002610 0.000002479 46 48 0.000004932 0.000005681 0.000004587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030115 RMS 0.000009699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000103956 RMS 0.000007882 Search for a local minimum. Step number 49 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 45 46 47 48 49 DE= -2.15D-07 DEPred=-1.64D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 4.16D-03 DXMaxT set to 1.09D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 0 ITU= 1 1 0 -1 1 1 1 1 -1 1 0 -1 1 -1 1 1 0 -1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00129 0.00317 0.00540 0.00663 0.00697 Eigenvalues --- 0.00758 0.00917 0.00974 0.01100 0.01116 Eigenvalues --- 0.01203 0.01325 0.01395 0.01496 0.01564 Eigenvalues --- 0.01629 0.01802 0.01923 0.02016 0.02161 Eigenvalues --- 0.02208 0.02390 0.02728 0.03271 0.03393 Eigenvalues --- 0.03721 0.04146 0.04259 0.04444 0.04574 Eigenvalues --- 0.04709 0.04936 0.05031 0.05155 0.05291 Eigenvalues --- 0.05332 0.05372 0.05553 0.05669 0.05938 Eigenvalues --- 0.06312 0.06553 0.06765 0.06999 0.07229 Eigenvalues --- 0.07463 0.07510 0.07679 0.07750 0.08016 Eigenvalues --- 0.08125 0.08314 0.08319 0.08433 0.08444 Eigenvalues --- 0.08519 0.08648 0.08765 0.08839 0.08903 Eigenvalues --- 0.08934 0.08992 0.09059 0.09132 0.09163 Eigenvalues --- 0.09312 0.09377 0.09404 0.09503 0.09542 Eigenvalues --- 0.09583 0.09655 0.09744 0.09833 0.09845 Eigenvalues --- 0.09952 0.10105 0.10142 0.10188 0.10290 Eigenvalues --- 0.10328 0.10642 0.10709 0.10801 0.11004 Eigenvalues --- 0.11204 0.11577 0.11821 0.11849 0.12083 Eigenvalues --- 0.12252 0.12433 0.12821 0.13099 0.13340 Eigenvalues --- 0.13603 0.13782 0.13984 0.14282 0.14703 Eigenvalues --- 0.15024 0.15259 0.15558 0.15857 0.16209 Eigenvalues --- 0.16339 0.16624 0.16911 0.17625 0.17974 Eigenvalues --- 0.20855 0.22552 0.23579 0.24488 0.25287 Eigenvalues --- 0.26828 0.27088 0.28341 0.29836 0.30016 Eigenvalues --- 0.33987 0.37136 0.37289 0.37348 0.39951 Eigenvalues --- 0.41852 0.43296 0.55381 0.56058 0.69795 Eigenvalues --- 0.72540 2.05284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-4.05864097D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.55131 -0.47034 -0.29853 0.23457 -0.01700 Iteration 1 RMS(Cart)= 0.00021752 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 5.13410 0.00000 0.00001 -0.00002 -0.00001 5.13409 R2 5.16081 0.00000 -0.00009 0.00000 -0.00009 5.16071 R3 5.42718 0.00001 0.00011 0.00018 0.00029 5.42747 R4 5.27859 -0.00001 -0.00003 0.00003 0.00001 5.27860 R5 2.85631 0.00002 0.00004 0.00003 0.00007 2.85637 R6 2.37866 0.00001 0.00001 0.00001 0.00002 2.37869 R7 2.56876 -0.00001 -0.00002 0.00002 -0.00001 2.56876 R8 5.10280 0.00001 -0.00010 0.00005 -0.00005 5.10275 R9 5.10585 0.00001 -0.00002 0.00007 0.00005 5.10590 R10 5.16199 -0.00001 -0.00010 -0.00017 -0.00027 5.16173 R11 2.90940 -0.00001 -0.00006 -0.00003 -0.00009 2.90931 R12 3.64778 0.00000 0.00014 -0.00003 0.00012 3.64790 R13 2.06145 0.00000 -0.00002 0.00000 -0.00002 2.06144 R14 5.11395 0.00000 0.00014 0.00001 0.00015 5.11410 R15 5.08980 0.00000 -0.00001 -0.00001 -0.00002 5.08978 R16 2.87367 0.00000 0.00002 -0.00002 0.00000 2.87367 R17 2.07193 0.00000 0.00000 0.00000 0.00001 2.07194 R18 2.06825 0.00000 0.00000 0.00000 0.00000 2.06825 R19 5.09625 0.00000 -0.00005 0.00000 -0.00005 5.09620 R20 5.11285 0.00000 -0.00012 -0.00003 -0.00015 5.11270 R21 2.33430 0.00001 0.00001 0.00000 0.00001 2.33431 R22 2.62688 0.00001 0.00001 -0.00001 0.00000 2.62688 R23 5.16674 -0.00001 -0.00002 -0.00003 -0.00005 5.16669 R24 5.20119 0.00002 -0.00015 0.00016 0.00001 5.20119 R25 5.11152 0.00000 0.00010 -0.00001 0.00009 5.11161 R26 5.11728 0.00000 -0.00003 0.00002 -0.00001 5.11727 R27 5.11240 -0.00001 -0.00009 -0.00004 -0.00013 5.11227 R28 5.08729 -0.00001 -0.00020 -0.00004 -0.00024 5.08706 R29 1.86040 0.00000 0.00001 0.00000 0.00001 1.86041 R30 5.23258 -0.00001 0.00008 -0.00004 0.00004 5.23263 R31 5.37623 -0.00001 0.00005 0.00002 0.00007 5.37630 R32 1.85972 0.00000 0.00001 -0.00001 0.00000 1.85972 R33 5.08465 0.00000 0.00004 -0.00005 -0.00001 5.08464 R34 5.20226 0.00000 -0.00008 -0.00003 -0.00012 5.20214 R35 5.07595 -0.00001 -0.00007 -0.00002 -0.00010 5.07585 R36 5.23110 0.00000 0.00012 0.00005 0.00016 5.23127 R37 5.22038 -0.00001 -0.00003 -0.00006 -0.00009 5.22030 R38 5.23264 0.00000 0.00003 0.00005 0.00008 5.23272 R39 5.09240 -0.00001 -0.00001 -0.00006 -0.00006 5.09234 R40 5.23634 0.00000 0.00003 0.00007 0.00010 5.23644 R41 5.08248 0.00000 -0.00002 0.00002 0.00000 5.08248 R42 5.20344 0.00000 0.00006 0.00004 0.00011 5.20354 R43 5.11258 0.00000 -0.00008 0.00002 -0.00006 5.11252 R44 5.17720 -0.00001 -0.00001 -0.00013 -0.00014 5.17706 R45 5.05098 0.00001 0.00012 0.00005 0.00017 5.05115 R46 5.19423 0.00000 0.00010 -0.00009 0.00001 5.19424 R47 5.23902 0.00000 -0.00006 -0.00004 -0.00010 5.23891 R48 5.28946 -0.00001 -0.00006 -0.00003 -0.00009 5.28937 R49 5.14585 0.00000 0.00005 0.00000 0.00006 5.14590 R50 5.25454 0.00002 0.00040 0.00005 0.00045 5.25499 R51 6.27705 -0.00001 -0.00014 -0.00008 -0.00021 6.27683 R52 5.05895 0.00000 -0.00002 -0.00001 -0.00003 5.05892 R53 6.27545 -0.00001 -0.00007 -0.00007 -0.00014 6.27530 R54 5.07864 -0.00001 -0.00015 -0.00005 -0.00020 5.07844 R55 4.98870 0.00000 -0.00001 0.00000 -0.00001 4.98869 R56 4.99255 0.00000 -0.00002 0.00000 -0.00001 4.99253 R57 4.81503 0.00000 0.00000 -0.00001 0.00000 4.81503 R58 4.80794 0.00000 0.00002 0.00000 0.00002 4.80797 R59 5.06680 0.00000 -0.00002 0.00001 -0.00001 5.06679 R60 6.32287 0.00000 -0.00007 -0.00003 -0.00009 6.32277 R61 5.01079 0.00000 -0.00003 0.00000 -0.00003 5.01076 R62 4.81406 0.00000 -0.00002 0.00000 -0.00003 4.81403 A1 2.21395 0.00000 -0.00006 -0.00004 -0.00010 2.21385 A2 1.88559 0.00001 -0.00006 0.00004 -0.00002 1.88557 A3 2.15451 -0.00002 0.00013 0.00003 0.00016 2.15467 A4 1.89924 0.00000 -0.00007 -0.00005 -0.00013 1.89911 A5 1.84024 0.00002 0.00004 0.00002 0.00005 1.84030 A6 1.18169 -0.00001 -0.00002 0.00001 -0.00001 1.18168 A7 2.18861 -0.00002 0.00001 -0.00001 0.00000 2.18861 A8 1.99355 0.00002 0.00000 0.00003 0.00003 1.99358 A9 2.10004 0.00000 -0.00001 -0.00003 -0.00003 2.10001 A10 1.79233 0.00000 0.00005 0.00008 0.00013 1.79247 A11 1.83357 0.00000 -0.00008 -0.00006 -0.00014 1.83343 A12 1.83787 0.00000 0.00002 -0.00001 0.00002 1.83788 A13 1.99581 0.00000 0.00007 -0.00008 -0.00001 1.99580 A14 1.85494 0.00000 -0.00008 0.00006 -0.00002 1.85491 A15 1.88318 -0.00001 -0.00001 0.00004 0.00003 1.88321 A16 1.89084 0.00001 0.00004 0.00002 0.00006 1.89090 A17 1.93965 0.00000 0.00006 -0.00003 0.00003 1.93967 A18 1.89554 -0.00001 -0.00008 -0.00001 -0.00008 1.89545 A19 2.22717 0.00000 -0.00003 -0.00003 -0.00006 2.22711 A20 2.15796 0.00000 0.00008 0.00002 0.00010 2.15806 A21 1.89673 0.00000 -0.00005 0.00001 -0.00004 1.89669 A22 1.99963 0.00001 0.00005 0.00000 0.00005 1.99968 A23 1.92463 0.00000 0.00003 -0.00003 0.00000 1.92462 A24 1.91525 0.00000 0.00007 0.00002 0.00008 1.91534 A25 1.88235 0.00000 -0.00011 0.00002 -0.00009 1.88226 A26 1.86943 -0.00001 -0.00002 -0.00001 -0.00003 1.86940 A27 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0.00011 -1.15730 D43 0.96987 0.00001 0.00014 -0.00011 0.00003 0.96989 D44 3.02243 0.00001 0.00016 -0.00011 0.00005 3.02249 D45 3.06094 0.00000 0.00026 -0.00015 0.00011 3.06105 D46 -1.09496 -0.00001 0.00018 -0.00015 0.00002 -1.09494 D47 0.95761 0.00000 0.00020 -0.00015 0.00005 0.95766 D48 0.97980 0.00000 0.00030 -0.00014 0.00016 0.97996 D49 3.10708 0.00000 0.00022 -0.00014 0.00008 3.10715 D50 -1.12354 0.00000 0.00024 -0.00014 0.00010 -1.12344 D51 2.16758 -0.00003 -0.00001 -0.00004 -0.00005 2.16753 D52 -1.96325 -0.00002 0.00004 -0.00009 -0.00005 -1.96329 D53 0.14548 -0.00002 0.00009 -0.00012 -0.00003 0.14545 D54 -1.73511 0.00000 0.00003 0.00008 0.00011 -1.73500 D55 0.03056 0.00000 0.00004 0.00009 0.00012 0.03068 D56 1.35215 0.00000 0.00008 -0.00003 0.00005 1.35220 D57 3.11782 0.00000 0.00009 -0.00003 0.00006 3.11787 D58 1.73212 0.00000 0.00007 -0.00005 0.00002 1.73214 D59 -0.08044 0.00000 0.00005 -0.00007 -0.00002 -0.08046 D60 -1.35778 0.00000 0.00002 0.00007 0.00009 -1.35769 D61 3.11285 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0.00000 -0.13473 D80 1.58010 0.00000 0.00012 0.00006 0.00018 1.58027 D81 -3.04570 0.00000 0.00005 0.00006 0.00011 -3.04558 D82 1.77753 0.00000 -0.00011 0.00005 -0.00006 1.77747 D83 0.27852 0.00000 0.00005 0.00007 0.00012 0.27863 D84 -1.57821 0.00000 -0.00010 -0.00004 -0.00013 -1.57834 D85 -3.07722 0.00000 0.00006 -0.00001 0.00004 -3.07717 D86 -1.77267 0.00000 0.00015 0.00000 0.00015 -1.77251 D87 1.24397 0.00000 -0.00001 0.00000 -0.00001 1.24396 D88 0.04631 0.00000 0.00031 0.00004 0.00035 0.04666 D89 3.06295 0.00000 0.00015 0.00005 0.00019 3.06314 D90 1.74519 0.00000 0.00008 -0.00003 0.00005 1.74525 D91 -1.09771 0.00000 0.00009 0.00000 0.00009 -1.09762 D92 -0.09761 0.00000 -0.00016 -0.00003 -0.00018 -0.09779 D93 -2.94051 0.00000 -0.00015 0.00001 -0.00015 -2.94066 D94 -1.70350 0.00000 -0.00013 0.00006 -0.00007 -1.70357 D95 1.12216 0.00000 -0.00009 -0.00005 -0.00013 1.12202 D96 0.10603 0.00001 0.00011 0.00005 0.00016 0.10620 D97 2.93169 0.00000 0.00016 -0.00006 0.00010 2.93179 D98 1.76230 0.00000 -0.00003 0.00005 0.00002 1.76232 D99 -1.18117 0.00000 0.00028 -0.00001 0.00027 -1.18090 D100 -0.04401 0.00000 -0.00023 -0.00001 -0.00024 -0.04425 D101 -2.98749 0.00000 0.00007 -0.00006 0.00001 -2.98748 D102 -2.52150 -0.00001 -0.00003 -0.00009 -0.00012 -2.52162 D103 0.14720 0.00000 0.00019 -0.00011 0.00008 0.14728 D104 1.23430 0.00000 -0.00029 0.00009 -0.00019 1.23411 D105 -2.38018 0.00001 -0.00007 0.00007 0.00000 -2.38018 D106 2.51400 0.00000 -0.00001 0.00003 0.00002 2.51402 D107 0.19597 0.00000 -0.00022 0.00005 -0.00017 0.19580 D108 -1.22653 -0.00001 0.00025 -0.00008 0.00017 -1.22635 D109 2.73863 -0.00001 0.00005 -0.00007 -0.00002 2.73861 D110 -0.51828 0.00000 0.00000 0.00002 0.00003 -0.51825 D111 2.29594 0.00000 0.00001 -0.00002 0.00000 2.29593 D112 -2.50070 0.00000 0.00001 0.00003 0.00005 -2.50065 D113 0.31352 0.00000 0.00003 -0.00001 0.00002 0.31354 D114 -0.73958 0.00000 0.00001 -0.00005 -0.00004 -0.73962 D115 -2.48430 0.00000 0.00004 -0.00001 0.00003 -2.48427 D116 2.99308 0.00000 0.00003 -0.00002 0.00000 2.99309 D117 1.05507 0.00000 -0.00002 -0.00002 -0.00004 1.05503 D118 -0.68966 0.00000 0.00001 0.00002 0.00003 -0.68963 D119 -1.49546 0.00000 -0.00001 0.00001 0.00001 -1.49545 D120 0.60642 0.00000 -0.00023 -0.00005 -0.00027 0.60615 D121 -2.40759 0.00000 -0.00005 -0.00005 -0.00010 -2.40769 D122 2.62629 0.00000 -0.00019 0.00000 -0.00019 2.62610 D123 -0.38772 0.00000 -0.00002 0.00000 -0.00002 -0.38774 D124 0.74617 0.00000 -0.00011 -0.00002 -0.00013 0.74604 D125 2.53599 0.00000 0.00003 0.00006 0.00010 2.53608 D126 -2.97722 0.00000 0.00005 0.00005 0.00010 -2.97711 D127 -1.01412 0.00000 -0.00013 -0.00004 -0.00017 -1.01429 D128 0.77570 0.00000 0.00001 0.00004 0.00005 0.77575 D129 1.54568 0.00000 0.00003 0.00003 0.00006 1.54574 D130 -1.74977 0.00000 0.00012 -0.00001 0.00011 -1.74966 D131 2.87869 0.00000 0.00014 -0.00007 0.00007 2.87876 D132 1.28586 0.00000 -0.00002 -0.00001 -0.00003 1.28583 D133 -0.36887 0.00000 0.00000 -0.00006 -0.00006 -0.36893 D134 1.55526 0.00000 -0.00005 -0.00005 -0.00011 1.55515 D135 -3.05011 0.00000 -0.00009 -0.00006 -0.00015 -3.05026 D136 -1.30952 0.00000 -0.00006 -0.00002 -0.00008 -1.30960 D137 0.36830 0.00000 -0.00009 -0.00003 -0.00012 0.36818 D138 -0.61972 0.00000 0.00028 0.00007 0.00035 -0.61936 D139 2.33096 0.00000 -0.00001 0.00013 0.00012 2.33109 D140 -2.64372 0.00000 0.00023 -0.00001 0.00022 -2.64350 D141 0.30696 0.00000 -0.00007 0.00006 -0.00001 0.30695 D142 -0.77655 0.00000 0.00013 -0.00006 0.00007 -0.77648 D143 2.99011 0.00000 -0.00007 -0.00006 -0.00013 2.98998 D144 -2.55180 0.00000 -0.00002 -0.00013 -0.00015 -2.55195 D145 1.05530 0.00000 0.00018 -0.00002 0.00016 1.05546 D146 -1.46122 0.00000 -0.00002 -0.00002 -0.00004 -1.46126 D147 -0.71994 0.00000 0.00003 -0.00009 -0.00006 -0.72000 D148 0.51329 -0.00001 -0.00006 -0.00014 -0.00020 0.51309 D149 -2.28184 -0.00001 -0.00013 -0.00003 -0.00016 -2.28201 D150 2.50257 0.00000 0.00003 -0.00008 -0.00005 2.50252 D151 -0.29257 0.00000 -0.00004 0.00002 -0.00001 -0.29258 D152 0.72551 0.00000 -0.00005 0.00003 -0.00002 0.72549 D153 2.47169 0.00000 -0.00002 0.00005 0.00004 2.47173 D154 -3.00733 0.00000 0.00000 0.00006 0.00006 -3.00727 D155 -1.06736 0.00000 0.00001 -0.00001 0.00000 -1.06736 D156 0.67883 0.00000 0.00004 0.00001 0.00006 0.67888 D157 1.48299 0.00000 0.00006 0.00002 0.00008 1.48307 D158 -0.01843 0.00000 -0.00025 -0.00008 -0.00033 -0.01876 D159 2.14954 0.00000 0.00004 -0.00007 -0.00003 2.14951 D160 -1.92624 -0.00001 -0.00029 -0.00010 -0.00039 -1.92663 D161 0.24173 0.00000 0.00000 -0.00009 -0.00009 0.24164 D162 -0.62551 0.00000 0.00005 0.00006 0.00011 -0.62540 D163 -2.30705 0.00001 0.00006 0.00012 0.00018 -2.30687 D164 3.13271 0.00000 0.00000 0.00007 0.00007 3.13279 D165 1.05107 0.00000 0.00006 0.00006 0.00012 1.05118 D166 -0.63047 0.00001 0.00007 0.00012 0.00019 -0.63028 D167 -1.47389 0.00000 0.00001 0.00007 0.00008 -1.47382 D168 0.07509 0.00000 0.00019 0.00001 0.00020 0.07529 D169 -2.45164 0.00000 0.00008 0.00012 0.00020 -2.45144 D170 2.05863 0.00001 0.00022 0.00001 0.00023 2.05887 D171 -0.46809 0.00001 0.00011 0.00012 0.00023 -0.46786 D172 0.55883 0.00000 -0.00009 -0.00002 -0.00011 0.55871 D173 3.03424 -0.00001 -0.00006 -0.00013 -0.00019 3.03405 D174 2.19442 -0.00001 -0.00010 -0.00019 -0.00028 2.19414 D175 -0.94799 0.00000 -0.00015 -0.00002 -0.00017 -0.94816 D176 1.52742 -0.00001 -0.00012 -0.00013 -0.00025 1.52718 D177 0.68761 -0.00001 -0.00015 -0.00019 -0.00034 0.68727 D178 -1.56727 0.00000 0.00004 0.00005 0.00010 -1.56717 D179 3.03957 0.00000 -0.00002 0.00004 0.00002 3.03960 D180 1.28763 0.00000 0.00007 -0.00005 0.00003 1.28766 D181 -0.38871 0.00000 0.00001 -0.00006 -0.00004 -0.38875 D182 1.81745 0.00000 -0.00009 0.00008 -0.00001 1.81743 D183 -2.87369 0.00000 -0.00019 0.00010 -0.00009 -2.87378 D184 -1.15488 0.00000 0.00018 0.00003 0.00021 -1.15467 D185 0.43717 0.00000 0.00008 0.00005 0.00013 0.43730 D186 -0.96599 0.00000 -0.00018 0.00008 -0.00010 -0.96610 D187 -2.64026 0.00000 -0.00010 0.00019 0.00009 -2.64017 D188 1.52809 0.00000 -0.00007 -0.00005 -0.00012 1.52797 D189 -0.14618 0.00000 0.00001 0.00007 0.00008 -0.14610 D190 0.77257 0.00001 0.00020 -0.00001 0.00019 0.77277 D191 2.45472 0.00000 0.00013 -0.00009 0.00004 2.45476 D192 -1.28097 0.00001 -0.00007 0.00004 -0.00002 -1.28099 D193 0.40118 0.00000 -0.00014 -0.00004 -0.00018 0.40101 D194 0.99663 0.00000 -0.00009 -0.00004 -0.00013 0.99650 D195 -0.99249 0.00000 -0.00005 -0.00005 -0.00010 -0.99259 D196 -1.07300 0.00000 -0.00004 -0.00011 -0.00016 -1.07316 D197 0.96887 -0.00001 -0.00013 -0.00018 -0.00031 0.96856 D198 -0.73110 0.00000 0.00009 0.00005 0.00013 -0.73097 D199 -0.73214 0.00000 0.00009 0.00000 0.00009 -0.73205 D200 0.74197 0.00000 0.00004 0.00008 0.00012 0.74209 D201 0.74092 0.00000 0.00005 0.00003 0.00008 0.74100 D202 0.81230 0.00000 0.00005 0.00012 0.00017 0.81247 D203 0.91997 0.00000 0.00002 0.00025 0.00027 0.92024 D204 -0.69614 0.00000 0.00019 0.00013 0.00032 -0.69581 D205 -0.58847 0.00000 0.00016 0.00027 0.00043 -0.58804 D206 1.04149 0.00000 0.00007 0.00015 0.00023 1.04171 D207 -0.95250 0.00001 0.00009 0.00025 0.00034 -0.95217 D208 -0.85412 0.00000 -0.00010 -0.00017 -0.00027 -0.85439 D209 -0.98146 0.00000 0.00008 -0.00049 -0.00041 -0.98187 D210 0.55485 -0.00001 -0.00011 -0.00018 -0.00029 0.55456 D211 0.42751 0.00000 0.00007 -0.00050 -0.00043 0.42708 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001068 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-7.677417D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 2.7168 -DE/DX = 0.0 ! ! R2 R(1,14) 2.731 -DE/DX = 0.0 ! ! R3 R(1,16) 2.8719 -DE/DX = 0.0 ! ! R4 R(1,23) 2.7933 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5115 -DE/DX = 0.0 ! ! R6 R(2,13) 1.2587 -DE/DX = 0.0 ! ! R7 R(2,15) 1.3593 -DE/DX = 0.0 ! ! R8 R(3,5) 2.7003 -DE/DX = 0.0 ! ! R9 R(3,7) 2.7019 -DE/DX = 0.0 ! ! R10 R(3,9) 2.7316 -DE/DX = 0.0 ! ! R11 R(4,6) 1.5396 -DE/DX = 0.0 ! ! R12 R(4,23) 1.9303 -DE/DX = 0.0 ! ! R13 R(4,26) 1.0909 -DE/DX = 0.0 ! ! R14 R(5,18) 2.7062 -DE/DX = 0.0 ! ! R15 R(5,20) 2.6934 -DE/DX = 0.0 ! ! R16 R(6,8) 1.5207 -DE/DX = 0.0 ! ! R17 R(6,11) 1.0964 -DE/DX = 0.0 ! ! R18 R(6,29) 1.0945 -DE/DX = 0.0 ! ! R19 R(7,25) 2.6968 -DE/DX = 0.0 ! ! R20 R(7,27) 2.7056 -DE/DX = 0.0 ! ! R21 R(8,10) 1.2353 -DE/DX = 0.0 ! ! R22 R(8,17) 1.3901 -DE/DX = 0.0 ! ! R23 R(9,28) 2.7341 -DE/DX = 0.0 ! ! R24 R(9,30) 2.7523 -DE/DX = 0.0 ! ! R25 R(12,22) 2.7049 -DE/DX = 0.0 ! ! R26 R(12,24) 2.7079 -DE/DX = 0.0 ! ! R27 R(14,31) 2.7054 -DE/DX = 0.0 ! ! R28 R(14,32) 2.6921 -DE/DX = 0.0 ! ! R29 R(15,19) 0.9845 -DE/DX = 0.0 ! ! R30 R(16,33) 2.769 -DE/DX = 0.0 ! ! R31 R(16,34) 2.845 -DE/DX = 0.0 ! ! R32 R(17,21) 0.9841 -DE/DX = 0.0 ! ! R33 R(18,24) 2.6907 -DE/DX = 0.0 ! ! R34 R(18,35) 2.7529 -DE/DX = 0.0 ! ! R35 R(20,22) 2.6861 -DE/DX = 0.0 ! ! R36 R(20,36) 2.7682 -DE/DX = 0.0 ! ! R37 R(22,38) 2.7625 -DE/DX = 0.0 ! ! R38 R(24,37) 2.769 -DE/DX = 0.0 ! ! R39 R(25,32) 2.6948 -DE/DX = 0.0 ! ! R40 R(25,43) 2.7709 -DE/DX = 0.0 ! ! R41 R(27,31) 2.6895 -DE/DX = 0.0 ! ! R42 R(27,35) 2.7535 -DE/DX = 0.0 ! ! R43 R(28,34) 2.7055 -DE/DX = 0.0 ! ! R44 R(28,36) 2.7397 -DE/DX = 0.0 ! ! R45 R(30,33) 2.6729 -DE/DX = 0.0 ! ! R46 R(30,43) 2.7487 -DE/DX = 0.0 ! ! R47 R(31,37) 2.7724 -DE/DX = 0.0 ! ! R48 R(32,44) 2.7991 -DE/DX = 0.0 ! ! R49 R(33,44) 2.7231 -DE/DX = 0.0 ! ! R50 R(34,38) 2.7806 -DE/DX = 0.0 ! ! R51 R(35,39) 3.3217 -DE/DX = 0.0 ! ! R52 R(35,40) 2.6771 -DE/DX = 0.0 ! ! R53 R(36,41) 3.3208 -DE/DX = 0.0 ! ! R54 R(36,42) 2.6875 -DE/DX = 0.0 ! ! R55 R(37,39) 2.6399 -DE/DX = 0.0 ! ! R56 R(38,41) 2.6419 -DE/DX = 0.0 ! ! R57 R(39,40) 2.548 -DE/DX = 0.0 ! ! R58 R(41,42) 2.5443 -DE/DX = 0.0 ! ! R59 R(43,45) 2.6812 -DE/DX = 0.0 ! ! R60 R(43,46) 3.3459 -DE/DX = 0.0 ! ! R61 R(44,46) 2.6516 -DE/DX = 0.0 ! ! R62 R(45,46) 2.5475 -DE/DX = 0.0 ! ! A1 A(12,1,14) 126.8501 -DE/DX = 0.0 ! ! A2 A(12,1,16) 108.0363 -DE/DX = 0.0 ! ! A3 A(12,1,23) 123.4446 -DE/DX = 0.0 ! ! A4 A(14,1,16) 108.8182 -DE/DX = 0.0 ! ! A5 A(14,1,23) 105.4383 -DE/DX = 0.0 ! ! A6 A(16,1,23) 67.706 -DE/DX = 0.0 ! ! A7 A(4,2,13) 125.3979 -DE/DX = 0.0 ! ! A8 A(4,2,15) 114.2221 -DE/DX = 0.0 ! ! A9 A(13,2,15) 120.3236 -DE/DX = 0.0 ! ! A10 A(5,3,7) 102.6932 -DE/DX = 0.0 ! ! A11 A(5,3,9) 105.0559 -DE/DX = 0.0 ! ! A12 A(7,3,9) 105.3019 -DE/DX = 0.0 ! ! A13 A(2,4,6) 114.3516 -DE/DX = 0.0 ! ! A14 A(2,4,23) 106.2802 -DE/DX = 0.0 ! ! A15 A(2,4,26) 107.898 -DE/DX = 0.0 ! ! A16 A(6,4,23) 108.337 -DE/DX = 0.0 ! ! A17 A(6,4,26) 111.1336 -DE/DX = 0.0 ! ! A18 A(23,4,26) 108.6063 -DE/DX = 0.0 ! ! A19 A(3,5,18) 127.6075 -DE/DX = 0.0 ! ! A20 A(3,5,20) 123.6419 -DE/DX = 0.0 ! ! A21 A(18,5,20) 108.6744 -DE/DX = 0.0 ! ! A22 A(4,6,8) 114.5705 -DE/DX = 0.0 ! ! A23 A(4,6,11) 110.273 -DE/DX = 0.0 ! ! A24 A(4,6,29) 109.7359 -DE/DX = 0.0 ! ! A25 A(8,6,11) 107.851 -DE/DX = 0.0 ! ! A26 A(8,6,29) 107.1103 -DE/DX = 0.0 ! ! A27 A(11,6,29) 106.9843 -DE/DX = 0.0 ! ! A28 A(3,7,25) 124.9197 -DE/DX = 0.0 ! ! A29 A(3,7,27) 127.2551 -DE/DX = 0.0 ! ! A30 A(25,7,27) 107.7922 -DE/DX = 0.0 ! ! A31 A(6,8,10) 125.4421 -DE/DX = 0.0 ! ! A32 A(6,8,17) 112.2638 -DE/DX = 0.0 ! ! A33 A(10,8,17) 122.2907 -DE/DX = 0.0 ! ! A34 A(3,9,28) 127.9216 -DE/DX = 0.0 ! ! A35 A(3,9,30) 121.9473 -DE/DX = 0.0 ! ! A36 A(28,9,30) 108.7859 -DE/DX = 0.0 ! ! A37 A(1,12,22) 102.1407 -DE/DX = 0.0 ! ! A38 A(1,12,24) 100.3102 -DE/DX = 0.0 ! ! A39 A(22,12,24) 104.6863 -DE/DX = 0.0 ! ! A40 A(1,14,31) 100.0687 -DE/DX = 0.0 ! ! A41 A(1,14,32) 100.3166 -DE/DX = 0.0 ! ! A42 A(31,14,32) 105.1404 -DE/DX = 0.0 ! ! A43 A(2,15,19) 112.3632 -DE/DX = 0.0 ! ! A44 A(1,16,33) 121.2001 -DE/DX = 0.0 ! ! A45 A(1,16,34) 119.0253 -DE/DX = 0.0 ! ! A46 A(33,16,34) 109.5646 -DE/DX = 0.0 ! ! A47 A(8,17,21) 111.6261 -DE/DX = 0.0 ! ! A48 A(5,18,24) 99.2489 -DE/DX = 0.0 ! ! A49 A(5,18,35) 111.9204 -DE/DX = 0.0 ! ! A50 A(24,18,35) 96.7363 -DE/DX = 0.0 ! ! A51 A(5,20,22) 95.5392 -DE/DX = 0.0 ! ! A52 A(5,20,36) 114.0789 -DE/DX = 0.0 ! ! A53 A(22,20,36) 100.2635 -DE/DX = 0.0 ! ! A54 A(12,22,20) 130.2765 -DE/DX = 0.0 ! ! A55 A(12,22,38) 113.3984 -DE/DX = 0.0 ! ! A56 A(20,22,38) 115.9766 -DE/DX = 0.0 ! ! A57 A(1,23,4) 113.9673 -DE/DX = -0.0001 ! ! A58 A(12,24,18) 127.015 -DE/DX = 0.0 ! ! A59 A(12,24,37) 110.0328 -DE/DX = 0.0 ! ! A60 A(18,24,37) 120.7121 -DE/DX = 0.0 ! ! A61 A(7,25,32) 97.4203 -DE/DX = 0.0 ! ! A62 A(7,25,43) 112.6633 -DE/DX = 0.0 ! ! A63 A(32,25,43) 105.1565 -DE/DX = 0.0 ! ! A64 A(7,27,31) 98.8332 -DE/DX = 0.0 ! ! A65 A(7,27,35) 112.2412 -DE/DX = 0.0 ! ! A66 A(31,27,35) 97.3792 -DE/DX = 0.0 ! ! A67 A(9,28,34) 94.6967 -DE/DX = 0.0 ! ! A68 A(9,28,36) 108.9389 -DE/DX = 0.0 ! ! A69 A(34,28,36) 93.1504 -DE/DX = 0.0 ! ! A70 A(9,30,33) 87.794 -DE/DX = 0.0 ! ! A71 A(9,30,43) 113.477 -DE/DX = 0.0 ! ! A72 A(33,30,43) 87.111 -DE/DX = 0.0 ! ! A73 A(14,31,27) 128.1388 -DE/DX = 0.0 ! ! A74 A(14,31,37) 109.1838 -DE/DX = 0.0 ! ! A75 A(27,31,37) 120.208 -DE/DX = 0.0 ! ! A76 A(14,32,25) 128.1756 -DE/DX = 0.0 ! ! A77 A(14,32,44) 117.6821 -DE/DX = 0.0 ! ! A78 A(25,32,44) 113.2901 -DE/DX = 0.0 ! ! A79 A(16,33,30) 105.5378 -DE/DX = 0.0 ! ! A80 A(16,33,44) 112.8747 -DE/DX = 0.0 ! ! A81 A(30,33,44) 133.3254 -DE/DX = 0.0 ! ! A82 A(16,34,28) 97.7747 -DE/DX = 0.0 ! ! A83 A(16,34,38) 112.3263 -DE/DX = 0.0 ! ! A84 A(28,34,38) 124.8545 -DE/DX = 0.0 ! ! A85 A(18,35,27) 112.8142 -DE/DX = 0.0 ! ! A86 A(18,35,39) 96.6482 -DE/DX = 0.0 ! ! A87 A(18,35,40) 118.8631 -DE/DX = 0.0 ! ! A88 A(27,35,39) 96.5201 -DE/DX = 0.0 ! ! A89 A(27,35,40) 118.8903 -DE/DX = 0.0 ! ! A90 A(20,36,28) 116.2998 -DE/DX = 0.0 ! ! A91 A(20,36,41) 90.7843 -DE/DX = 0.0 ! ! A92 A(20,36,42) 114.3154 -DE/DX = 0.0 ! ! A93 A(28,36,41) 100.877 -DE/DX = 0.0 ! ! A94 A(28,36,42) 120.0078 -DE/DX = 0.0 ! ! A95 A(24,37,31) 83.6809 -DE/DX = 0.0 ! ! A96 A(24,37,39) 96.7188 -DE/DX = 0.0 ! ! A97 A(31,37,39) 96.7953 -DE/DX = 0.0 ! ! A98 A(22,38,34) 85.8519 -DE/DX = 0.0 ! ! A99 A(22,38,41) 96.7183 -DE/DX = 0.0 ! ! A100 A(34,38,41) 95.2498 -DE/DX = 0.0 ! ! A101 A(35,39,37) 97.7404 -DE/DX = 0.0 ! ! A102 A(37,39,40) 150.008 -DE/DX = 0.0 ! ! A103 A(36,41,38) 97.5983 -DE/DX = 0.0 ! ! A104 A(38,41,42) 149.9265 -DE/DX = 0.0 ! ! A105 A(25,43,30) 114.0065 -DE/DX = 0.0 ! ! A106 A(25,43,45) 114.4062 -DE/DX = 0.0 ! ! A107 A(25,43,46) 88.8046 -DE/DX = 0.0 ! ! A108 A(30,43,45) 120.4292 -DE/DX = 0.0 ! ! A109 A(30,43,46) 101.1811 -DE/DX = 0.0 ! ! A110 A(32,44,33) 80.5474 -DE/DX = 0.0 ! ! A111 A(32,44,46) 96.2086 -DE/DX = 0.0 ! ! A112 A(33,44,46) 92.2123 -DE/DX = 0.0 ! ! A113 A(43,46,44) 99.4454 -DE/DX = 0.0 ! ! A114 A(44,46,45) 151.163 -DE/DX = 0.0 ! ! D1 D(14,1,12,22) 138.701 -DE/DX = 0.0 ! ! D2 D(14,1,12,24) 31.0802 -DE/DX = 0.0 ! ! D3 D(16,1,12,22) 6.79 -DE/DX = 0.0 ! ! D4 D(16,1,12,24) -100.8308 -DE/DX = 0.0 ! ! D5 D(23,1,12,22) -67.9581 -DE/DX = 0.0 ! ! D6 D(23,1,12,24) -175.579 -DE/DX = 0.0 ! ! D7 D(12,1,14,31) -31.8975 -DE/DX = 0.0 ! ! D8 D(12,1,14,32) -139.4723 -DE/DX = 0.0 ! ! D9 D(16,1,14,31) 99.7218 -DE/DX = 0.0 ! ! D10 D(16,1,14,32) -7.8531 -DE/DX = 0.0 ! ! D11 D(23,1,14,31) 170.9577 -DE/DX = 0.0 ! ! D12 D(23,1,14,32) 63.3828 -DE/DX = 0.0 ! ! D13 D(12,1,16,33) 174.6368 -DE/DX = 0.0 ! ! D14 D(12,1,16,34) -43.7554 -DE/DX = 0.0 ! ! D15 D(14,1,16,33) 33.6227 -DE/DX = 0.0 ! ! D16 D(14,1,16,34) 175.2306 -DE/DX = 0.0 ! ! D17 D(23,1,16,33) -65.8298 -DE/DX = 0.0 ! ! D18 D(23,1,16,34) 75.7781 -DE/DX = 0.0 ! ! D19 D(12,1,23,4) 14.4533 -DE/DX = 0.0 ! ! D20 D(14,1,23,4) 172.5848 -DE/DX = 0.0 ! ! D21 D(16,1,23,4) -83.0296 -DE/DX = 0.0 ! ! D22 D(13,2,4,6) 150.5907 -DE/DX = 0.0 ! ! D23 D(13,2,4,23) -89.9415 -DE/DX = 0.0 ! ! D24 D(13,2,4,26) 26.3931 -DE/DX = 0.0 ! ! D25 D(15,2,4,6) -32.1477 -DE/DX = 0.0 ! ! D26 D(15,2,4,23) 87.3202 -DE/DX = 0.0 ! ! D27 D(15,2,4,26) -156.3453 -DE/DX = 0.0 ! ! D28 D(4,2,15,19) -178.7505 -DE/DX = 0.0 ! ! D29 D(13,2,15,19) -1.3364 -DE/DX = 0.0 ! ! D30 D(7,3,5,18) 34.4051 -DE/DX = 0.0 ! ! D31 D(7,3,5,20) -142.052 -DE/DX = 0.0 ! ! D32 D(9,3,5,18) 144.3258 -DE/DX = 0.0 ! ! D33 D(9,3,5,20) -32.1312 -DE/DX = 0.0 ! ! D34 D(5,3,7,25) 142.2289 -DE/DX = 0.0 ! ! D35 D(5,3,7,27) -35.4263 -DE/DX = 0.0 ! ! D36 D(9,3,7,25) 32.4933 -DE/DX = 0.0 ! ! D37 D(9,3,7,27) -145.1619 -DE/DX = 0.0 ! ! D38 D(5,3,9,28) 40.3468 -DE/DX = 0.0 ! ! D39 D(5,3,9,30) -154.4292 -DE/DX = 0.0 ! ! D40 D(7,3,9,28) 148.3761 -DE/DX = 0.0 ! ! D41 D(7,3,9,30) -46.4 -DE/DX = 0.0 ! ! D42 D(2,4,6,8) -66.315 -DE/DX = 0.0 ! ! D43 D(2,4,6,11) 55.5693 -DE/DX = 0.0 ! ! D44 D(2,4,6,29) 173.1727 -DE/DX = 0.0 ! ! D45 D(23,4,6,8) 175.379 -DE/DX = 0.0 ! ! D46 D(23,4,6,11) -62.7367 -DE/DX = 0.0 ! ! D47 D(23,4,6,29) 54.8668 -DE/DX = 0.0 ! ! D48 D(26,4,6,8) 56.1381 -DE/DX = 0.0 ! ! D49 D(26,4,6,11) 178.0224 -DE/DX = 0.0 ! ! D50 D(26,4,6,29) -64.3741 -DE/DX = 0.0 ! ! D51 D(2,4,23,1) 124.193 -DE/DX = 0.0 ! ! D52 D(6,4,23,1) -112.4858 -DE/DX = 0.0 ! ! D53 D(26,4,23,1) 8.3353 -DE/DX = 0.0 ! ! D54 D(3,5,18,24) -99.4144 -DE/DX = 0.0 ! ! D55 D(3,5,18,35) 1.7507 -DE/DX = 0.0 ! ! D56 D(20,5,18,24) 77.4726 -DE/DX = 0.0 ! ! D57 D(20,5,18,35) 178.6377 -DE/DX = 0.0 ! ! D58 D(3,5,20,22) 99.2429 -DE/DX = 0.0 ! ! D59 D(3,5,20,36) -4.6088 -DE/DX = 0.0 ! ! D60 D(18,5,20,22) -77.7949 -DE/DX = 0.0 ! ! D61 D(18,5,20,36) 178.3533 -DE/DX = 0.0 ! ! D62 D(4,6,8,10) -160.3838 -DE/DX = 0.0 ! ! D63 D(4,6,8,17) 20.276 -DE/DX = 0.0 ! ! D64 D(11,6,8,10) 76.4202 -DE/DX = 0.0 ! ! D65 D(11,6,8,17) -102.92 -DE/DX = 0.0 ! ! D66 D(29,6,8,10) -38.4291 -DE/DX = 0.0 ! ! D67 D(29,6,8,17) 142.2307 -DE/DX = 0.0 ! ! D68 D(3,7,25,32) -99.6545 -DE/DX = 0.0 ! ! D69 D(3,7,25,43) 10.2291 -DE/DX = 0.0 ! ! D70 D(27,7,25,32) 78.3856 -DE/DX = 0.0 ! ! D71 D(27,7,25,43) -171.7309 -DE/DX = 0.0 ! ! D72 D(3,7,27,31) 101.9762 -DE/DX = 0.0 ! ! D73 D(3,7,27,35) 0.2068 -DE/DX = 0.0 ! ! D74 D(25,7,27,31) -76.0047 -DE/DX = 0.0 ! ! D75 D(25,7,27,35) -177.7741 -DE/DX = 0.0 ! ! D76 D(6,8,17,21) -177.9971 -DE/DX = 0.0 ! ! D77 D(10,8,17,21) 2.6387 -DE/DX = 0.0 ! ! D78 D(3,9,28,34) -102.6812 -DE/DX = 0.0 ! ! D79 D(3,9,28,36) -7.7195 -DE/DX = 0.0 ! ! D80 D(30,9,28,34) 90.5328 -DE/DX = 0.0 ! ! D81 D(30,9,28,36) -174.5055 -DE/DX = 0.0 ! ! D82 D(3,9,30,33) 101.8449 -DE/DX = 0.0 ! ! D83 D(3,9,30,43) 15.9579 -DE/DX = 0.0 ! ! D84 D(28,9,30,33) -90.4246 -DE/DX = 0.0 ! ! D85 D(28,9,30,43) -176.3117 -DE/DX = 0.0 ! ! D86 D(1,12,22,20) -101.5663 -DE/DX = 0.0 ! ! D87 D(1,12,22,38) 71.2745 -DE/DX = 0.0 ! ! D88 D(24,12,22,20) 2.6532 -DE/DX = 0.0 ! ! D89 D(24,12,22,38) 175.494 -DE/DX = 0.0 ! ! D90 D(1,12,24,18) 99.9923 -DE/DX = 0.0 ! ! D91 D(1,12,24,37) -62.8943 -DE/DX = 0.0 ! ! D92 D(22,12,24,18) -5.5924 -DE/DX = 0.0 ! ! D93 D(22,12,24,37) -168.4791 -DE/DX = 0.0 ! ! D94 D(1,14,31,27) -97.6031 -DE/DX = 0.0 ! ! D95 D(1,14,31,37) 64.2949 -DE/DX = 0.0 ! ! D96 D(32,14,31,27) 6.0753 -DE/DX = 0.0 ! ! D97 D(32,14,31,37) 167.9734 -DE/DX = 0.0 ! ! D98 D(1,14,32,25) 100.9726 -DE/DX = 0.0 ! ! D99 D(1,14,32,44) -67.6762 -DE/DX = 0.0 ! ! D100 D(31,14,32,25) -2.5215 -DE/DX = 0.0 ! ! D101 D(31,14,32,44) -171.1703 -DE/DX = 0.0 ! ! D102 D(1,16,33,30) -144.4716 -DE/DX = 0.0 ! ! D103 D(1,16,33,44) 8.434 -DE/DX = 0.0 ! ! D104 D(34,16,33,30) 70.7202 -DE/DX = 0.0 ! ! D105 D(34,16,33,44) -136.3742 -DE/DX = 0.0 ! ! D106 D(1,16,34,28) 144.0416 -DE/DX = 0.0 ! ! D107 D(1,16,34,38) 11.2284 -DE/DX = 0.0 ! ! D108 D(33,16,34,28) -70.2749 -DE/DX = 0.0 ! ! D109 D(33,16,34,38) 156.9119 -DE/DX = 0.0 ! ! D110 D(5,18,24,12) -29.6951 -DE/DX = 0.0 ! ! D111 D(5,18,24,37) 131.5476 -DE/DX = 0.0 ! ! D112 D(35,18,24,12) -143.2794 -DE/DX = 0.0 ! ! D113 D(35,18,24,37) 17.9633 -DE/DX = 0.0 ! ! D114 D(5,18,35,27) -42.3747 -DE/DX = 0.0 ! ! D115 D(5,18,35,39) -142.3401 -DE/DX = 0.0 ! ! D116 D(5,18,35,40) 171.4911 -DE/DX = 0.0 ! ! D117 D(24,18,35,27) 60.4509 -DE/DX = 0.0 ! ! D118 D(24,18,35,39) -39.5144 -DE/DX = 0.0 ! ! D119 D(24,18,35,40) -85.6833 -DE/DX = 0.0 ! ! D120 D(5,20,22,12) 34.7452 -DE/DX = 0.0 ! ! D121 D(5,20,22,38) -137.945 -DE/DX = 0.0 ! ! D122 D(36,20,22,12) 150.4755 -DE/DX = 0.0 ! ! D123 D(36,20,22,38) -22.2148 -DE/DX = 0.0 ! ! D124 D(5,20,36,28) 42.7523 -DE/DX = 0.0 ! ! D125 D(5,20,36,41) 145.3014 -DE/DX = 0.0 ! ! D126 D(5,20,36,42) -170.5819 -DE/DX = 0.0 ! ! D127 D(22,20,36,28) -58.1049 -DE/DX = 0.0 ! ! D128 D(22,20,36,41) 44.4441 -DE/DX = 0.0 ! ! D129 D(22,20,36,42) 88.5608 -DE/DX = 0.0 ! ! D130 D(12,22,38,34) -100.2543 -DE/DX = 0.0 ! ! D131 D(12,22,38,41) 164.937 -DE/DX = 0.0 ! ! D132 D(20,22,38,34) 73.6743 -DE/DX = 0.0 ! ! D133 D(20,22,38,41) -21.1344 -DE/DX = 0.0 ! ! D134 D(12,24,37,31) 89.1096 -DE/DX = 0.0 ! ! D135 D(12,24,37,39) -174.7582 -DE/DX = 0.0 ! ! D136 D(18,24,37,31) -75.03 -DE/DX = 0.0 ! ! D137 D(18,24,37,39) 21.1022 -DE/DX = 0.0 ! ! D138 D(7,25,32,14) -35.5071 -DE/DX = 0.0 ! ! D139 D(7,25,32,44) 133.5544 -DE/DX = 0.0 ! ! D140 D(43,25,32,14) -151.474 -DE/DX = 0.0 ! ! D141 D(43,25,32,44) 17.5875 -DE/DX = 0.0 ! ! D142 D(7,25,43,30) -44.4933 -DE/DX = 0.0 ! ! D143 D(7,25,43,45) 171.3206 -DE/DX = 0.0 ! ! D144 D(7,25,43,46) -146.2073 -DE/DX = 0.0 ! ! D145 D(32,25,43,30) 60.4644 -DE/DX = 0.0 ! ! D146 D(32,25,43,45) -83.7217 -DE/DX = 0.0 ! ! D147 D(32,25,43,46) -41.2496 -DE/DX = 0.0 ! ! D148 D(7,27,31,14) 29.4095 -DE/DX = 0.0 ! ! D149 D(7,27,31,37) -130.7401 -DE/DX = 0.0 ! ! D150 D(35,27,31,14) 143.3868 -DE/DX = 0.0 ! ! D151 D(35,27,31,37) -16.7628 -DE/DX = 0.0 ! ! D152 D(7,27,35,18) 41.5684 -DE/DX = 0.0 ! ! D153 D(7,27,35,39) 141.6176 -DE/DX = 0.0 ! ! D154 D(7,27,35,40) -172.3075 -DE/DX = 0.0 ! ! D155 D(31,27,35,18) -61.1551 -DE/DX = 0.0 ! ! D156 D(31,27,35,39) 38.894 -DE/DX = 0.0 ! ! D157 D(31,27,35,40) 84.969 -DE/DX = 0.0 ! ! D158 D(9,28,34,16) -1.0562 -DE/DX = 0.0 ! ! D159 D(9,28,34,38) 123.1594 -DE/DX = 0.0 ! ! D160 D(36,28,34,16) -110.3655 -DE/DX = 0.0 ! ! D161 D(36,28,34,38) 13.8501 -DE/DX = 0.0 ! ! D162 D(9,28,36,20) -35.8392 -DE/DX = 0.0 ! ! D163 D(9,28,36,41) -132.1843 -DE/DX = 0.0 ! ! D164 D(9,28,36,42) 179.4912 -DE/DX = 0.0 ! ! D165 D(34,28,36,20) 60.2217 -DE/DX = 0.0 ! ! D166 D(34,28,36,41) -36.1234 -DE/DX = 0.0 ! ! D167 D(34,28,36,42) -84.4479 -DE/DX = 0.0 ! ! D168 D(9,30,33,16) 4.3023 -DE/DX = 0.0 ! ! D169 D(9,30,33,44) -140.4684 -DE/DX = 0.0 ! ! D170 D(43,30,33,16) 117.951 -DE/DX = 0.0 ! ! D171 D(43,30,33,44) -26.8197 -DE/DX = 0.0 ! ! D172 D(9,30,43,25) 32.0184 -DE/DX = 0.0 ! ! D173 D(9,30,43,45) 173.849 -DE/DX = 0.0 ! ! D174 D(9,30,43,46) 125.7311 -DE/DX = 0.0 ! ! D175 D(33,30,43,25) -54.3156 -DE/DX = 0.0 ! ! D176 D(33,30,43,45) 87.515 -DE/DX = 0.0 ! ! D177 D(33,30,43,46) 39.3971 -DE/DX = 0.0 ! ! D178 D(14,31,37,24) -89.798 -DE/DX = 0.0 ! ! D179 D(14,31,37,39) 174.1547 -DE/DX = 0.0 ! ! D180 D(27,31,37,24) 73.776 -DE/DX = 0.0 ! ! D181 D(27,31,37,39) -22.2713 -DE/DX = 0.0 ! ! D182 D(14,32,44,33) 104.1322 -DE/DX = 0.0 ! ! D183 D(14,32,44,46) -164.65 -DE/DX = 0.0 ! ! D184 D(25,32,44,33) -66.17 -DE/DX = 0.0 ! ! D185 D(25,32,44,46) 25.0478 -DE/DX = 0.0 ! ! D186 D(16,33,44,32) -55.3473 -DE/DX = 0.0 ! ! D187 D(16,33,44,46) -151.2758 -DE/DX = 0.0 ! ! D188 D(30,33,44,32) 87.5529 -DE/DX = 0.0 ! ! D189 D(30,33,44,46) -8.3756 -DE/DX = 0.0 ! ! D190 D(16,34,38,22) 44.2651 -DE/DX = 0.0 ! ! D191 D(16,34,38,41) 140.6454 -DE/DX = 0.0 ! ! D192 D(28,34,38,22) -73.3941 -DE/DX = 0.0 ! ! D193 D(28,34,38,41) 22.9861 -DE/DX = 0.0 ! ! D194 D(18,35,39,37) 57.103 -DE/DX = 0.0 ! ! D195 D(27,35,39,37) -56.8654 -DE/DX = 0.0 ! ! D196 D(20,36,41,38) -61.4784 -DE/DX = 0.0 ! ! D197 D(28,36,41,38) 55.5124 -DE/DX = 0.0 ! ! D198 D(24,37,39,35) -41.8889 -DE/DX = 0.0 ! ! D199 D(24,37,39,40) -41.9487 -DE/DX = 0.0 ! ! D200 D(31,37,39,35) 42.5116 -DE/DX = 0.0 ! ! D201 D(31,37,39,40) 42.4519 -DE/DX = 0.0 ! ! D202 D(22,38,41,36) 46.5414 -DE/DX = 0.0 ! ! D203 D(22,38,41,42) 52.7104 -DE/DX = 0.0 ! ! D204 D(34,38,41,36) -39.8857 -DE/DX = 0.0 ! ! D205 D(34,38,41,42) -33.7168 -DE/DX = 0.0 ! ! D206 D(25,43,46,44) 59.6729 -DE/DX = 0.0 ! ! D207 D(30,43,46,44) -54.5745 -DE/DX = 0.0 ! ! D208 D(32,44,46,43) -48.9377 -DE/DX = 0.0 ! ! D209 D(32,44,46,45) -56.2335 -DE/DX = 0.0 ! ! D210 D(33,44,46,43) 31.7904 -DE/DX = 0.0 ! ! D211 D(33,44,46,45) 24.4946 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 48 0 -4.050156 1.908137 -4.044807 2 6 0 -5.284665 -1.899735 -7.033102 3 34 0 -4.786128 -0.863232 1.428630 4 6 0 -4.447747 -0.642195 -7.085709 5 48 0 -2.230242 -0.388832 0.697922 6 6 0 -4.157423 -0.131927 -8.508968 7 48 0 -5.949266 1.556531 1.125113 8 6 0 -3.275244 -1.048834 -9.341746 9 48 0 -5.818664 -2.414972 -0.568282 10 8 0 -2.640084 -0.713069 -10.346582 11 1 0 -5.095022 0.020668 -9.056468 12 34 0 -1.364899 1.669504 -3.707596 13 8 0 -5.230417 -2.774404 -6.129541 14 34 0 -5.631066 3.966458 -3.194928 15 8 0 -6.187774 -2.011265 -8.042921 16 34 0 -5.267638 -0.575377 -3.271541 17 8 0 -3.262066 -2.351098 -8.855672 18 34 0 -0.794126 1.871783 1.086047 19 1 0 -6.730737 -2.829339 -7.971197 20 34 0 -0.729237 -2.134839 -0.699536 21 1 0 -2.664042 -2.928723 -9.382183 22 48 0 -1.100718 -0.948424 -3.080592 23 16 0 -5.449858 0.714423 -6.146822 24 48 0 -1.054090 2.973705 -1.354846 25 34 0 -8.449313 1.962355 0.198880 26 1 0 -3.522678 -0.832049 -6.539621 27 34 0 -4.837066 3.978484 1.591414 28 34 0 -4.601772 -4.470102 -1.899086 29 1 0 -3.655188 0.839176 -8.458153 30 34 0 -8.514432 -2.474563 -1.120287 31 48 0 -4.305376 4.684739 -0.948684 32 48 0 -7.783274 2.597573 -2.333856 33 48 0 -8.020818 -0.859747 -3.192223 34 48 0 -4.081709 -3.017688 -4.121594 35 48 0 -2.230419 3.779281 2.456106 36 48 0 -1.964704 -4.568301 -1.162907 37 34 0 -1.790901 5.627905 -1.637071 38 34 0 -1.554306 -2.639476 -5.217423 39 48 0 -1.075980 6.405832 0.782189 40 34 0 -0.973140 5.989319 3.293814 41 48 0 -0.493770 -4.801623 -4.131034 42 34 0 -0.349346 -6.450058 -2.198410 43 48 0 -9.907497 -0.385261 -0.002534 44 34 0 -9.336520 1.276260 -4.251226 45 34 0 -12.505491 -0.031153 -0.562937 46 48 0 -11.443989 0.882154 -2.691030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cd 0.000000 2 C 4.995378 0.000000 3 Se 6.179050 8.539542 0.000000 4 C 3.988654 1.511492 8.523927 0.000000 5 Cd 5.575090 8.448731 2.700286 8.097310 0.000000 6 C 4.909389 2.563982 9.984284 1.539587 9.409934 7 Cd 5.518906 8.885041 2.701901 8.631719 4.218776 8 C 6.115695 3.176735 10.877418 2.574843 10.115462 9 Cd 5.822638 6.507266 2.731609 6.891952 4.311065 10 O 6.969317 4.402401 11.970115 3.729069 11.056860 11 H 5.456283 2.796055 10.526822 2.177669 10.174614 12 Se 2.716848 6.258037 6.670860 5.124407 4.939044 13 O 5.259784 1.258734 7.808708 2.464375 7.829831 14 Se 2.730981 7.018817 6.739222 6.146390 6.759323 15 O 5.992999 1.359330 9.643281 2.412115 9.731222 16 Se 2.871941 3.987926 4.733532 3.901867 5.001720 17 O 6.473530 2.759782 10.502542 2.731109 9.807462 18 Se 6.076900 10.015481 4.851160 9.297668 2.706188 19 H 6.711612 1.958395 9.798155 3.283250 10.067977 20 Se 6.210073 7.805207 4.754413 7.539132 2.693408 21 H 7.335128 3.666697 11.209067 3.699136 10.404217 22 Cd 4.217681 5.833759 5.824310 5.228513 3.983231 23 S 2.793310 2.765250 7.766402 1.930324 7.644188 24 Cd 4.165061 8.595974 6.033070 7.578551 4.111428 25 Se 6.112643 8.788191 4.786977 8.709849 6.667381 26 H 3.743120 2.118508 8.067856 1.090875 7.365383 27 Se 6.055787 10.446821 4.844719 9.838430 5.164040 28 Se 6.752061 5.781976 4.910925 6.448074 5.387519 29 H 4.558102 3.491074 10.095826 2.169380 9.347309 30 Se 6.905841 6.761893 4.795166 7.448608 6.866382 31 Cd 4.166609 9.018561 6.054975 8.127704 5.723514 32 Cd 4.163994 6.967908 5.925906 6.648455 6.996174 33 Cd 4.914697 4.829126 5.640524 5.288989 6.991835 34 Cd 4.926524 3.342723 5.995238 3.816140 5.793665 35 Cd 7.005320 11.472782 5.398174 10.747662 4.523758 36 Cd 7.389094 7.252763 5.329543 7.527243 4.582701 37 Se 4.973741 9.898934 7.778481 8.721275 6.468875 38 Se 5.318372 4.214201 7.600641 3.981410 6.365029 39 Cd 7.237049 12.156243 8.186719 11.088161 6.892524 40 Se 8.943122 13.692027 8.060722 12.797827 6.999984 41 Cd 7.594484 6.308378 8.052647 6.454834 6.768077 42 Se 9.325481 8.272670 8.003317 8.626347 6.976028 43 Cd 7.477171 8.549450 5.339017 8.946858 7.709143 44 Se 5.327994 5.851778 7.585793 5.967819 8.818491 45 Se 9.347565 9.873954 8.015439 10.384950 10.358496 46 Cd 7.586443 8.033042 8.021538 8.401444 9.899168 6 7 8 9 10 6 C 0.000000 7 Cd 9.943698 0.000000 8 C 1.520683 11.112762 0.000000 9 Cd 8.427723 4.319431 9.236286 0.000000 10 O 2.452930 12.153253 1.235257 10.421851 0.000000 11 H 1.096419 10.332144 2.129979 8.860322 2.868708 12 Se 5.839222 6.662151 6.540828 6.809864 7.167906 13 O 3.714253 8.479609 4.137457 5.603823 5.361190 14 Se 6.870765 4.956991 8.275653 6.903413 9.054839 15 O 2.805607 9.840677 3.331073 7.494628 4.424733 16 Se 5.372138 4.933581 6.406339 3.315923 7.548456 17 O 2.417972 11.050190 1.390084 8.673010 2.300611 18 Se 10.362960 5.164918 11.109672 6.808749 11.865665 19 H 3.766586 10.128644 4.121775 7.470390 5.182132 20 Se 8.760785 6.648629 9.074655 5.098820 9.936713 21 H 3.288580 11.887535 1.977167 9.375522 2.416560 22 Cd 6.283103 6.889932 6.628779 5.542696 7.430993 23 S 2.822488 7.337547 4.248007 6.406968 5.250767 24 Cd 8.393872 5.667568 9.214386 7.235861 9.846775 25 Se 9.931413 2.696820 11.263294 5.164286 12.333362 26 H 2.184353 8.387002 2.821369 6.590454 3.909741 27 Se 10.925892 2.705601 12.134546 6.819391 13.013575 28 Se 7.918823 6.876178 8.298069 2.734121 9.451122 29 H 1.094470 9.880100 2.118886 8.804553 2.646898 30 Se 8.891799 5.279359 9.852623 2.752350 11.078598 31 Cd 8.965493 4.097400 10.216581 7.269157 10.964945 32 Cd 7.663484 4.051151 9.095556 5.665911 10.080503 33 Cd 6.612362 5.363686 7.769998 3.762084 8.953138 34 Cd 5.251894 7.206885 5.637088 4.000788 6.792644 35 Cd 11.800159 4.532326 12.790296 7.771178 13.574161 36 Cd 8.857429 7.656718 8.999865 4.454594 9.982927 37 Se 9.273567 6.441874 10.302627 9.058314 10.806694 38 Se 4.888588 8.783503 4.743608 6.312659 5.585537 39 Cd 11.771287 6.883475 12.763341 10.105613 13.303184 40 Se 13.671685 7.008187 14.645568 10.441599 15.289248 41 Cd 7.375278 9.890179 6.997968 6.836943 7.743124 42 Se 9.707903 10.320387 9.421325 6.989469 10.225127 43 Cd 10.270684 4.550795 11.473796 4.599821 12.646030 44 Se 6.850869 6.360587 8.249758 6.290038 9.271086 45 Se 11.525616 6.953729 12.778913 7.099034 13.910823 46 Cd 9.379276 6.723817 10.709301 6.857214 11.775439 11 12 13 14 15 11 H 0.000000 12 Se 6.726285 0.000000 13 O 4.049403 6.368388 0.000000 14 Se 7.086202 4.872269 7.362860 0.000000 15 O 2.519947 7.456757 2.271549 7.716614 0.000000 16 Se 5.818113 4.523384 3.606282 4.556997 5.067000 17 O 3.004217 6.801998 3.389009 8.807253 3.055456 18 Se 11.171166 4.831740 9.660872 6.790464 11.291924 19 H 3.460624 8.198177 2.376063 8.378836 0.984479 20 Se 9.671846 4.891372 7.081993 8.214667 9.150749 21 H 3.835970 7.418383 4.146055 9.727738 3.879695 22 Cd 7.252910 2.704898 5.448368 6.685297 7.185575 23 S 3.012183 4.852720 3.495765 4.395707 3.401337 24 Cd 9.185017 2.707946 8.560384 5.031916 9.794640 25 Se 10.034086 8.095384 8.535051 4.845295 9.425047 26 H 3.087703 4.351338 2.618641 6.217551 3.279206 27 Se 11.362581 6.742910 10.264958 4.851768 11.424619 28 Se 8.463949 7.172365 4.600798 8.597337 6.804998 29 H 1.760982 5.338788 4.578399 6.433158 3.835547 30 Se 8.994527 8.659289 5.997273 7.355589 7.317845 31 Cd 9.386866 5.034843 9.128844 2.705364 9.935194 32 Cd 7.685093 6.629028 7.055668 2.692079 7.508691 33 Cd 6.612472 7.138906 4.481082 5.385460 5.311810 34 Cd 5.883144 5.433435 2.326063 7.213703 4.563463 35 Cd 12.444778 6.572025 11.210001 6.598002 12.626189 36 Cd 9.652245 6.763536 6.208897 9.508598 8.468019 37 Se 9.869436 4.487481 10.129726 4.464772 10.896069 38 Se 5.860999 4.569766 3.789982 8.021772 5.463251 39 Cd 12.398475 6.532568 12.219169 6.520492 13.223484 40 Se 14.322855 8.236141 13.554589 8.239661 14.823067 41 Cd 8.287697 6.543214 5.526253 10.205261 7.450546 42 Se 10.555790 8.320834 7.265609 11.721495 9.378083 43 Cd 10.261502 9.535487 8.069901 6.885978 9.007112 44 Se 6.531245 7.999807 6.065973 4.699289 5.924473 45 Se 11.271992 11.700167 9.562386 8.376515 9.989223 46 Cd 9.031630 10.160776 7.987631 6.599766 8.040051 16 17 18 19 20 16 Se 0.000000 17 O 6.193385 0.000000 18 Se 6.707419 11.079767 0.000000 19 H 5.413665 3.611466 11.805828 0.000000 20 Se 5.444650 8.543100 4.386974 9.453962 0.000000 21 H 7.046764 0.984123 11.667274 4.305666 8.930962 22 Cd 4.187940 6.323803 5.040678 7.691097 2.686077 23 S 3.156585 4.639152 8.679269 4.186556 7.750838 24 Cd 5.832982 9.459972 2.690682 10.472619 5.160638 25 Se 5.348548 11.291516 7.706956 9.626215 8.785996 26 H 3.713638 2.782000 8.538531 4.041066 6.603573 27 Se 6.676180 12.316081 4.586824 11.890163 7.713328 28 Se 4.182809 7.394531 7.976760 6.640416 4.678558 29 H 5.612655 3.238891 10.017170 4.811874 8.809205 30 Se 4.333183 9.350870 9.130267 7.088188 7.803955 31 Cd 5.830131 10.635411 4.937786 10.566903 7.704382 32 Cd 4.156356 9.352260 7.814775 7.895495 8.650212 33 Cd 2.768964 7.546159 8.831191 5.327495 7.810667 34 Cd 2.844978 4.850531 7.863502 4.676779 4.871240 35 Cd 7.809846 12.907447 2.752917 13.139840 6.869385 36 Cd 5.594564 8.110350 6.921180 8.490693 2.768181 37 Se 7.296567 10.859881 4.745249 11.663966 7.890900 38 Se 4.672878 4.029450 7.788650 5.866409 4.620249 39 Cd 9.096153 13.204210 4.552952 13.924311 8.675183 40 Se 10.229459 14.913476 4.675509 15.421386 9.055842 41 Cd 6.433482 5.999229 8.475995 7.585283 4.352282 42 Se 7.736477 8.342934 8.957596 9.335782 4.583891 43 Cd 5.678983 11.242968 9.451602 8.919917 9.369487 44 Se 4.576478 8.441424 10.090274 6.122437 9.916422 45 Se 7.747209 12.632993 11.978998 9.801018 11.963458 46 Cd 6.372496 10.742467 11.343071 7.991877 11.308148 21 22 23 24 25 21 H 0.000000 22 Cd 6.787902 0.000000 23 S 5.612562 5.575110 0.000000 24 Cd 10.093004 4.285261 6.884051 0.000000 25 Se 12.214286 8.557419 7.128955 7.624056 0.000000 26 H 3.635032 4.224254 2.501977 6.889091 8.802717 27 Se 13.147295 7.749990 8.420801 4.899075 4.364889 28 Se 7.882093 5.104464 6.755872 8.263928 7.783414 29 H 4.004156 6.216027 2.928934 7.859955 9.959387 30 Se 10.133718 7.818891 6.695319 9.240960 4.629329 31 Cd 11.479664 6.822564 6.640322 3.696413 5.089253 32 Cd 10.316269 7.601859 4.850751 6.810423 2.694784 33 Cd 8.443419 6.921569 4.221078 8.161287 4.432544 34 Cd 5.448989 3.775162 4.461169 7.260727 7.908432 35 Cd 13.613612 7.367662 9.683414 4.068914 6.860826 36 Cd 8.410338 4.186585 8.055612 7.599204 9.303444 37 Se 11.574325 6.768175 7.607109 2.768993 7.819298 38 Se 4.319769 2.762508 5.223768 6.832094 9.902238 39 Cd 13.891375 8.307031 9.976679 4.043129 8.628487 40 Se 15.590751 9.422398 11.704321 5.541708 9.038154 41 Cd 5.982675 4.039673 7.684594 8.275076 11.304434 42 Se 8.328517 5.622347 9.640279 9.487653 11.921626 43 Cd 12.120836 9.346173 7.670210 9.565260 2.770950 44 Se 9.409068 8.610925 4.360628 8.936945 4.589260 45 Se 13.528826 11.715324 9.028710 11.865534 4.583341 46 Cd 11.678261 10.511233 6.920999 10.682227 4.299592 26 27 28 29 30 26 H 0.000000 27 Se 9.538478 0.000000 28 Se 5.994535 9.144263 0.000000 29 H 2.547806 10.594616 8.491514 0.000000 30 Se 7.548817 7.906843 4.460673 9.404116 0.000000 31 Cd 7.893424 2.689533 9.208812 8.461868 8.306696 32 Cd 6.899525 5.098510 7.762925 7.592106 5.266299 33 Cd 5.607059 7.511853 5.137776 7.048055 2.672864 34 Cd 3.307021 9.063964 2.705461 5.819197 5.380694 35 Cd 10.191046 2.753540 9.625141 11.392771 9.559811 36 Cd 6.730224 9.427845 2.739659 9.236837 6.876372 37 Se 8.292469 4.735275 10.485198 8.540178 10.541486 38 Se 2.981525 10.046600 4.863086 5.197794 8.078185 39 Cd 10.582162 4.548916 11.743355 11.091613 11.739310 40 Se 12.236325 4.676702 12.228355 13.108245 12.165224 41 Cd 5.543744 11.344642 4.686917 7.780562 8.877546 42 Se 7.776772 11.968997 4.700314 10.160999 9.145247 43 Cd 9.148718 6.876933 6.959421 10.587167 2.748670 44 Se 6.594124 7.853887 7.808398 7.082853 4.954522 45 Se 10.819109 8.917576 9.162878 11.892005 4.712690 46 Cd 8.972029 8.460379 8.722943 9.691593 4.724096 31 32 33 34 35 31 Cd 0.000000 32 Cd 4.286110 0.000000 33 Cd 7.041257 3.570194 0.000000 34 Cd 8.333352 6.959077 4.586614 0.000000 35 Cd 4.088753 7.427945 9.324855 9.638061 0.000000 36 Cd 9.546904 9.304656 7.385663 3.954736 9.102197 37 Se 2.772368 6.751070 9.127978 9.282614 4.512725 38 Se 8.912611 8.633753 7.006044 2.780585 10.026995 39 Cd 4.048097 8.318676 10.808116 11.040119 3.321671 40 Se 5.550182 9.463220 11.774895 12.073842 2.677082 41 Cd 10.707322 10.541102 8.548463 4.006972 10.956198 42 Se 11.882579 11.710733 9.544147 5.423130 11.394838 43 Cd 7.614712 4.341046 3.736149 7.605007 9.073359 44 Se 6.916423 2.799062 2.723065 6.787329 10.087125 45 Se 9.467329 5.687327 5.264219 9.619955 11.367108 46 Cd 8.273766 4.058456 3.873436 8.453310 10.944232 36 37 38 39 40 36 Cd 0.000000 37 Se 10.208704 0.000000 38 Se 4.508646 9.012462 0.000000 39 Cd 11.180555 2.639906 10.864701 0.000000 40 Se 11.502560 5.011286 12.134043 2.548003 0.000000 41 Cd 3.320823 10.801733 2.641942 12.250949 13.107348 42 Se 2.687501 12.176632 5.008683 13.216878 13.612191 43 Cd 9.051643 10.232741 10.102097 11.168277 11.459664 44 Se 9.901529 9.094337 8.765237 10.949169 12.210105 45 Se 11.491469 12.164750 12.181792 13.186276 13.568925 46 Cd 11.040808 10.808102 10.797702 12.250301 13.097334 41 42 43 44 45 41 Cd 0.000000 42 Se 2.544255 0.000000 43 Cd 11.187807 11.530910 0.000000 44 Se 10.730766 12.028273 4.597614 0.000000 45 Se 13.407839 13.843734 2.681235 5.035394 0.000000 46 Cd 12.421201 13.307709 3.345917 2.651596 2.547488 46 46 Cd 0.000000 Stoichiometry C4H5Cd16O4SSe16(2) Framework group C1[X(C4H5Cd16O4SSe16)] Deg. of freedom 132 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 -0.188150 -0.206156 2.822549 2 6 0 4.700350 0.631972 3.417454 3 34 0 -0.495435 0.120468 -3.340206 4 6 0 3.570217 -0.054593 4.149598 5 48 0 -0.767560 -2.352360 -2.290153 6 6 0 3.821885 -0.261886 5.654264 7 48 0 -2.316059 1.557565 -1.954439 8 6 0 4.948773 -1.229806 5.979429 9 48 0 1.937052 1.000352 -2.462427 10 8 0 5.108387 -1.806267 7.060205 11 1 0 4.051632 0.695626 6.136468 12 34 0 -0.396987 -2.906113 2.603740 13 8 0 4.992095 0.463586 2.204630 14 34 0 -2.240877 1.586163 3.001899 15 8 0 5.386653 1.532370 4.169817 16 34 0 1.667190 0.706637 0.829420 17 8 0 5.821833 -1.399673 4.911138 18 34 0 -3.035927 -3.526350 -1.395886 19 1 0 6.102831 1.976936 3.661241 20 34 0 1.299743 -4.020838 -1.846431 21 1 0 6.528846 -2.051398 5.120625 22 48 0 1.512781 -3.478110 0.775604 23 16 0 2.022995 1.081083 3.943456 24 48 0 -2.730302 -3.103107 1.243664 25 34 0 -1.971188 4.102078 -1.130210 26 1 0 3.374334 -1.003900 3.649143 27 34 0 -4.732962 0.722539 -1.070363 28 34 0 4.262239 -0.422352 -2.250677 29 1 0 2.916232 -0.650437 6.130376 30 34 0 2.511223 3.680048 -2.207504 31 48 0 -4.109391 0.315734 1.514062 32 48 0 -1.302500 3.553576 1.422017 33 48 0 2.121896 3.407571 0.422778 34 48 0 4.085852 -0.737285 0.430595 35 48 0 -5.234079 -1.903233 -1.730805 36 48 0 3.736266 -3.064734 -2.747566 37 34 0 -4.801840 -2.062992 2.758331 38 34 0 4.082777 -3.187007 1.746081 39 48 0 -6.753180 -2.722676 1.107212 40 34 0 -7.669061 -2.912539 -1.262900 41 48 0 5.297254 -4.505192 -0.194869 42 34 0 5.727598 -4.868105 -2.676065 43 48 0 0.279944 5.285054 -2.230726 44 34 0 0.939289 4.975784 2.308841 45 34 0 0.493987 7.915107 -1.755305 46 48 0 0.684070 6.999161 0.614212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0099414 0.0094349 0.0067045 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.25181 -19.22448 -19.21657 -19.18046 -10.41775 Alpha occ. eigenvalues -- -10.38004 -10.28932 -10.25367 -1.18327 -1.14732 Alpha occ. eigenvalues -- -1.09214 -1.06276 -0.87492 -0.77447 -0.72638 Alpha occ. eigenvalues -- -0.71151 -0.70690 -0.70653 -0.70402 -0.70121 Alpha occ. eigenvalues -- -0.70002 -0.69660 -0.69506 -0.69328 -0.69307 Alpha occ. eigenvalues -- -0.69276 -0.69240 -0.69222 -0.69107 -0.69052 Alpha occ. eigenvalues -- -0.68975 -0.68320 -0.68099 -0.68089 -0.68013 Alpha occ. eigenvalues -- -0.67979 -0.67958 -0.67936 -0.67908 -0.67874 Alpha occ. eigenvalues -- -0.67854 -0.67802 -0.67727 -0.67703 -0.67689 Alpha occ. eigenvalues -- -0.67683 -0.67672 -0.67656 -0.67619 -0.67575 Alpha occ. eigenvalues -- -0.67539 -0.67498 -0.67464 -0.67447 -0.67432 Alpha occ. eigenvalues -- -0.67395 -0.67380 -0.67355 -0.67346 -0.67313 Alpha occ. eigenvalues -- -0.67287 -0.67220 -0.67186 -0.67174 -0.67139 Alpha occ. eigenvalues -- -0.67132 -0.67078 -0.67023 -0.67012 -0.66993 Alpha occ. eigenvalues -- -0.66908 -0.66833 -0.66763 -0.66659 -0.66557 Alpha occ. eigenvalues -- -0.66549 -0.66497 -0.66494 -0.66469 -0.66440 Alpha occ. eigenvalues -- -0.66402 -0.66397 -0.66370 -0.66301 -0.66297 Alpha occ. eigenvalues -- -0.66256 -0.66211 -0.66208 -0.66153 -0.66123 Alpha occ. eigenvalues -- -0.66110 -0.66101 -0.65946 -0.65909 -0.65878 Alpha occ. eigenvalues -- -0.65844 -0.65534 -0.65325 -0.64166 -0.64080 Alpha occ. eigenvalues -- -0.63712 -0.63229 -0.63141 -0.62970 -0.62792 Alpha occ. eigenvalues -- -0.62651 -0.62409 -0.62104 -0.61992 -0.61643 Alpha occ. eigenvalues -- -0.60797 -0.60624 -0.60598 -0.56618 -0.55373 Alpha occ. eigenvalues -- -0.53168 -0.52353 -0.49618 -0.48396 -0.46492 Alpha occ. eigenvalues -- -0.44502 -0.43049 -0.42043 -0.40155 -0.38844 Alpha occ. eigenvalues -- -0.37358 -0.36639 -0.35523 -0.35431 -0.35354 Alpha occ. eigenvalues -- -0.35054 -0.34898 -0.34575 -0.34250 -0.33969 Alpha occ. eigenvalues -- -0.33671 -0.33473 -0.32929 -0.32792 -0.32707 Alpha occ. eigenvalues -- -0.32299 -0.32044 -0.31926 -0.31453 -0.30527 Alpha occ. eigenvalues -- -0.29673 -0.29624 -0.29002 -0.28590 -0.28199 Alpha occ. eigenvalues -- -0.28173 -0.28109 -0.28101 -0.27715 -0.27491 Alpha occ. eigenvalues -- -0.27232 -0.27187 -0.27082 -0.26881 -0.26731 Alpha occ. eigenvalues -- -0.26566 -0.26392 -0.26247 -0.26201 -0.25969 Alpha occ. eigenvalues -- -0.25946 -0.25838 -0.25627 -0.25157 -0.24971 Alpha occ. eigenvalues -- -0.24665 -0.24610 -0.24386 -0.24298 -0.24115 Alpha occ. eigenvalues -- -0.22321 -0.22184 -0.22049 Alpha virt. eigenvalues -- -0.12732 -0.11114 -0.10840 -0.09879 -0.09438 Alpha virt. eigenvalues -- -0.08735 -0.08438 -0.08237 -0.07744 -0.07439 Alpha virt. eigenvalues -- -0.07016 -0.06671 -0.06453 -0.06384 -0.06021 Alpha virt. eigenvalues -- -0.05818 -0.05358 -0.05055 -0.04924 -0.04750 Alpha virt. eigenvalues -- -0.04344 -0.03880 -0.03552 -0.03438 -0.03108 Alpha virt. eigenvalues -- -0.02995 -0.02289 -0.01976 -0.01638 -0.00831 Alpha virt. eigenvalues -- -0.00396 0.00395 0.01338 0.01368 0.01826 Alpha virt. eigenvalues -- 0.01902 0.02177 0.02302 0.02828 0.03158 Alpha virt. eigenvalues -- 0.03342 0.03454 0.03630 0.03847 0.04247 Alpha virt. eigenvalues -- 0.04291 0.04534 0.05097 0.05144 0.05488 Alpha virt. eigenvalues -- 0.05646 0.05901 0.06274 0.06563 0.07133 Alpha virt. eigenvalues -- 0.07303 0.07612 0.08089 0.08477 0.09015 Alpha virt. eigenvalues -- 0.09561 0.09671 0.09982 0.10490 0.10696 Alpha virt. eigenvalues -- 0.11183 0.11404 0.11457 0.11653 0.11808 Alpha virt. eigenvalues -- 0.12843 0.12940 0.13264 0.13549 0.14067 Alpha virt. eigenvalues -- 0.14474 0.14594 0.14793 0.15115 0.15172 Alpha virt. eigenvalues -- 0.15534 0.15641 0.16007 0.16191 0.16479 Alpha virt. eigenvalues -- 0.16725 0.16856 0.16935 0.17262 0.17699 Alpha virt. eigenvalues -- 0.17886 0.17991 0.18121 0.18485 0.18516 Alpha virt. eigenvalues -- 0.18724 0.18862 0.19227 0.19633 0.19936 Alpha virt. eigenvalues -- 0.20179 0.20666 0.20836 0.21093 0.21368 Alpha virt. eigenvalues -- 0.21498 0.21892 0.22109 0.22545 0.22780 Alpha virt. eigenvalues -- 0.22961 0.23073 0.23282 0.23418 0.24099 Alpha virt. eigenvalues -- 0.24997 0.25410 0.26135 0.26556 0.27210 Alpha virt. eigenvalues -- 0.28184 0.29248 0.29337 0.30378 0.31313 Alpha virt. eigenvalues -- 0.31448 0.31851 0.33124 0.34017 0.34687 Alpha virt. eigenvalues -- 0.37741 0.37911 0.39083 0.40666 0.41236 Alpha virt. eigenvalues -- 0.42413 0.42848 0.43448 0.43552 0.44562 Alpha virt. eigenvalues -- 0.44975 0.45155 0.45935 0.46218 0.46539 Alpha virt. eigenvalues -- 0.46811 0.46950 0.47598 0.47850 0.48160 Alpha virt. eigenvalues -- 0.48623 0.48752 0.48931 0.49282 0.49471 Alpha virt. eigenvalues -- 0.49825 0.50182 0.50366 0.50863 0.51126 Alpha virt. eigenvalues -- 0.51293 0.51460 0.52103 0.52460 0.52550 Alpha virt. eigenvalues -- 0.52657 0.53017 0.53048 0.53354 0.53696 Alpha virt. eigenvalues -- 0.53890 0.53990 0.54468 0.54577 0.54765 Alpha virt. eigenvalues -- 0.55075 0.55385 0.55789 0.56052 0.56160 Alpha virt. eigenvalues -- 0.56363 0.56549 0.56774 0.56916 0.57107 Alpha virt. eigenvalues -- 0.57325 0.57591 0.57816 0.57836 0.58255 Alpha virt. eigenvalues -- 0.58382 0.58700 0.58930 0.59306 0.59344 Alpha virt. eigenvalues -- 0.59532 0.59726 0.59977 0.60330 0.60756 Alpha virt. eigenvalues -- 0.60913 0.61156 0.61408 0.61825 0.62074 Alpha virt. eigenvalues -- 0.62423 0.62536 0.62886 0.62989 0.63190 Alpha virt. eigenvalues -- 0.63417 0.63903 0.64230 0.64390 0.64721 Alpha virt. eigenvalues -- 0.65046 0.65378 0.65560 0.65702 0.65785 Alpha virt. eigenvalues -- 0.65944 0.66085 0.66495 0.66893 0.67427 Alpha virt. eigenvalues -- 0.67529 0.67692 0.68034 0.68064 0.68283 Alpha virt. eigenvalues -- 0.68478 0.68821 0.69023 0.69310 0.69399 Alpha virt. eigenvalues -- 0.69701 0.70534 0.70717 0.70978 0.71063 Alpha virt. eigenvalues -- 0.71279 0.71553 0.72076 0.72306 0.72660 Alpha virt. eigenvalues -- 0.72859 0.72985 0.73527 0.73640 0.74074 Alpha virt. eigenvalues -- 0.74578 0.75011 0.75478 0.75613 0.75781 Alpha virt. eigenvalues -- 0.75986 0.76255 0.76669 0.76914 0.77257 Alpha virt. eigenvalues -- 0.77728 0.77878 0.78074 0.78842 0.79496 Alpha virt. eigenvalues -- 0.79692 0.80161 0.80421 0.81072 0.81873 Alpha virt. eigenvalues -- 0.82448 0.82624 0.83084 0.83445 0.83748 Alpha virt. eigenvalues -- 0.84569 0.85262 0.86623 0.88433 0.90160 Alpha virt. eigenvalues -- 0.91748 0.95445 0.98834 1.02653 1.10877 Alpha virt. eigenvalues -- 1.14243 1.17521 1.26363 1.31590 1.33669 Alpha virt. eigenvalues -- 1.50126 1.71951 1.81501 1.87021 1.94346 Alpha virt. eigenvalues -- 4.66753 5.65273 5.68653 5.84864 5.96481 Alpha virt. eigenvalues -- 6.03555 6.07135 6.23261 6.33177 6.38134 Alpha virt. eigenvalues -- 6.43967 6.55320 6.67282 6.75134 6.85857 Alpha virt. eigenvalues -- 6.94870 10.80251 24.18329 24.24485 24.28433 Alpha virt. eigenvalues -- 24.31973 24.44903 24.51507 24.56099 24.61528 Alpha virt. eigenvalues -- 24.65137 24.65964 24.73039 24.81571 24.82119 Alpha virt. eigenvalues -- 24.83839 24.89058 24.96009 Beta occ. eigenvalues -- -19.25182 -19.22448 -19.21662 -19.18039 -10.41771 Beta occ. eigenvalues -- -10.37994 -10.28965 -10.25337 -1.18330 -1.14724 Beta occ. eigenvalues -- -1.09221 -1.06265 -0.87303 -0.77100 -0.71657 Beta occ. eigenvalues -- -0.71148 -0.70689 -0.70652 -0.70170 -0.70010 Beta occ. eigenvalues -- -0.69838 -0.69519 -0.69398 -0.69327 -0.69297 Beta occ. eigenvalues -- -0.69273 -0.69225 -0.69220 -0.69100 -0.69021 Beta occ. eigenvalues -- -0.68899 -0.68318 -0.68091 -0.68073 -0.67994 Beta occ. eigenvalues -- -0.67971 -0.67950 -0.67930 -0.67901 -0.67855 Beta occ. eigenvalues -- -0.67825 -0.67802 -0.67723 -0.67703 -0.67688 Beta occ. eigenvalues -- -0.67682 -0.67670 -0.67651 -0.67619 -0.67575 Beta occ. eigenvalues -- -0.67541 -0.67498 -0.67463 -0.67448 -0.67432 Beta occ. eigenvalues -- -0.67395 -0.67380 -0.67356 -0.67348 -0.67308 Beta occ. eigenvalues -- -0.67288 -0.67221 -0.67186 -0.67168 -0.67138 Beta occ. eigenvalues -- -0.67131 -0.67071 -0.67022 -0.67011 -0.66987 Beta occ. eigenvalues -- -0.66906 -0.66816 -0.66761 -0.66658 -0.66554 Beta occ. eigenvalues -- -0.66529 -0.66494 -0.66490 -0.66469 -0.66431 Beta occ. eigenvalues -- -0.66402 -0.66397 -0.66356 -0.66298 -0.66261 Beta occ. eigenvalues -- -0.66255 -0.66209 -0.66199 -0.66131 -0.66114 Beta occ. eigenvalues -- -0.66101 -0.65946 -0.65909 -0.65878 -0.65849 Beta occ. eigenvalues -- -0.65843 -0.65261 -0.64600 -0.64132 -0.64027 Beta occ. eigenvalues -- -0.63538 -0.63175 -0.63139 -0.62940 -0.62762 Beta occ. eigenvalues -- -0.62514 -0.62350 -0.62076 -0.61923 -0.61615 Beta occ. eigenvalues -- -0.60795 -0.60621 -0.60594 -0.56591 -0.55326 Beta occ. eigenvalues -- -0.53037 -0.52282 -0.49611 -0.48357 -0.46454 Beta occ. eigenvalues -- -0.44476 -0.42889 -0.42004 -0.39808 -0.38768 Beta occ. eigenvalues -- -0.37138 -0.36270 -0.35518 -0.35348 -0.35205 Beta occ. eigenvalues -- -0.34980 -0.34883 -0.34522 -0.34165 -0.33854 Beta occ. eigenvalues -- -0.33633 -0.33300 -0.32914 -0.32698 -0.32401 Beta occ. eigenvalues -- -0.32053 -0.31902 -0.31480 -0.31125 -0.29681 Beta occ. eigenvalues -- -0.29565 -0.28733 -0.28626 -0.28441 -0.28160 Beta occ. eigenvalues -- -0.28112 -0.27973 -0.27874 -0.27505 -0.27371 Beta occ. eigenvalues -- -0.27183 -0.27107 -0.26926 -0.26868 -0.26526 Beta occ. eigenvalues -- -0.26423 -0.26370 -0.26207 -0.26186 -0.25904 Beta occ. eigenvalues -- -0.25839 -0.25758 -0.25563 -0.24947 -0.24700 Beta occ. eigenvalues -- -0.24566 -0.24372 -0.24275 -0.24235 -0.22318 Beta occ. eigenvalues -- -0.22181 -0.22045 Beta virt. eigenvalues -- -0.17369 -0.12693 -0.11091 -0.10828 -0.09685 Beta virt. eigenvalues -- -0.09410 -0.08679 -0.08433 -0.08162 -0.07731 Beta virt. eigenvalues -- -0.07425 -0.06999 -0.06639 -0.06439 -0.06371 Beta virt. eigenvalues -- -0.06015 -0.05787 -0.05353 -0.05015 -0.04832 Beta virt. eigenvalues -- -0.04726 -0.04290 -0.03868 -0.03549 -0.03425 Beta virt. eigenvalues -- -0.03097 -0.02951 -0.02261 -0.01949 -0.01606 Beta virt. eigenvalues -- -0.00773 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10.843643 0.000721 0.000941 -0.007713 -0.002675 -0.000858 2 C 0.000721 4.810958 0.000000 0.108941 0.000002 -0.028716 3 Se 0.000941 0.000000 5.869809 0.000000 0.242123 0.000000 4 C -0.007713 0.108941 0.000000 5.952193 -0.000021 0.082029 5 Cd -0.002675 0.000002 0.242123 -0.000021 10.934892 0.000000 6 C -0.000858 -0.028716 0.000000 0.082029 0.000000 5.638914 7 Cd -0.003012 0.000000 0.242487 -0.000002 -0.034325 0.000000 8 C -0.000690 -0.012102 0.000000 -0.027007 0.000000 0.190241 9 Cd 0.002015 -0.000244 0.228475 -0.000021 -0.031724 -0.000002 10 O 0.000022 -0.000297 0.000000 0.002906 0.000000 -0.050963 11 H 0.000106 -0.007288 0.000000 -0.038177 0.000000 0.376484 12 Se 0.246614 0.000009 -0.000001 -0.000801 -0.008039 0.000073 13 O -0.000595 0.474328 0.000000 -0.039690 -0.000004 0.002258 14 Se 0.240111 -0.000006 0.000000 0.000035 -0.000202 -0.000003 15 O -0.000086 0.347858 0.000000 -0.078533 0.000000 0.003806 16 Se 0.109992 -0.006260 -0.003959 0.002584 0.001941 0.000975 17 O 0.000015 0.006360 0.000000 0.021072 0.000000 -0.107344 18 Se -0.002196 0.000000 -0.006555 0.000000 0.249421 0.000000 19 H 0.000054 -0.031631 0.000000 0.006360 0.000000 0.000042 20 Se -0.001630 0.000001 -0.008047 -0.000002 0.252249 0.000000 21 H -0.000009 -0.000020 0.000000 -0.000427 0.000000 0.008722 22 Cd -0.025204 -0.000200 -0.002041 0.000348 -0.034606 -0.000226 23 S 0.141711 -0.069766 0.000000 0.268854 -0.000056 -0.077675 24 Cd -0.025596 -0.000003 -0.001443 -0.000064 -0.027054 0.000002 25 Se -0.001742 0.000000 -0.007509 0.000000 -0.000806 0.000000 26 H 0.000604 -0.042774 0.000000 0.324506 0.000016 -0.031722 27 Se -0.002143 0.000000 -0.006583 0.000000 -0.005191 0.000000 28 Se -0.000339 -0.000068 -0.005461 -0.000053 -0.005739 0.000000 29 H 0.002611 0.004610 0.000000 -0.029297 0.000000 0.367433 30 Se -0.000287 -0.000012 -0.006713 0.000003 -0.000620 0.000000 31 Cd -0.023270 -0.000002 -0.001439 -0.000031 0.000832 0.000003 32 Cd -0.024618 -0.000081 -0.001671 0.000349 -0.000283 -0.000025 33 Cd -0.011813 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3 Se 0.242487 0.000000 0.228475 0.000000 0.000000 -0.000001 4 C -0.000002 -0.027007 -0.000021 0.002906 -0.038177 -0.000801 5 Cd -0.034325 0.000000 -0.031724 0.000000 0.000000 -0.008039 6 C 0.000000 0.190241 -0.000002 -0.050963 0.376484 0.000073 7 Cd 10.931803 0.000000 -0.030809 0.000000 0.000000 -0.000222 8 C 0.000000 4.750196 0.000000 0.656634 -0.022543 -0.000006 9 Cd -0.030809 0.000000 10.940270 0.000000 0.000001 -0.000391 10 O 0.000000 0.656634 0.000000 7.722566 -0.002615 0.000000 11 H 0.000000 -0.022543 0.000001 -0.002615 0.424762 0.000000 12 Se -0.000222 -0.000006 -0.000391 0.000000 0.000000 5.819360 13 O 0.000001 -0.000098 -0.000481 -0.000001 0.000018 0.000001 14 Se -0.008022 0.000000 -0.000270 0.000000 0.000000 -0.005703 15 O 0.000000 0.002660 0.000001 -0.000019 0.004767 0.000000 16 Se 0.002025 0.000000 0.032504 0.000000 -0.000004 -0.009973 17 O 0.000000 0.269990 0.000006 -0.084156 -0.000332 0.000000 18 Se -0.004896 0.000000 -0.000824 0.000000 0.000000 -0.007214 19 H 0.000000 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-0.000019 0.000000 -0.001041 0.000000 -0.061371 40 Se 0.000000 0.000000 0.000000 -0.000022 0.000000 -0.008665 41 Cd -0.000001 -0.010162 0.000058 -0.065698 -0.000011 -0.001019 42 Se 0.000000 -0.010211 0.000000 -0.009168 0.000000 -0.000022 43 Cd 0.000000 0.000001 0.000000 -0.000022 0.000031 -0.000005 44 Se 0.000000 0.000000 0.000000 0.000007 -0.000057 -0.000004 45 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 Cd 0.000000 0.000000 0.000000 -0.000006 0.000107 -0.000001 25 26 27 28 29 30 1 Cd -0.001742 0.000604 -0.002143 -0.000339 0.002611 -0.000287 2 C 0.000000 -0.042774 0.000000 -0.000068 0.004610 -0.000012 3 Se -0.007509 0.000000 -0.006583 -0.005461 0.000000 -0.006713 4 C 0.000000 0.324506 0.000000 -0.000053 -0.029297 0.000003 5 Cd -0.000806 0.000016 -0.005191 -0.005739 0.000000 -0.000620 6 C 0.000000 -0.031722 0.000000 0.000000 0.367433 0.000000 7 Cd 0.249467 0.000001 0.249813 -0.000711 0.000000 -0.005660 8 C 0.000000 0.003082 0.000000 0.000000 -0.034022 0.000000 9 Cd -0.004913 0.000047 -0.000771 0.246580 0.000000 0.232950 10 O 0.000000 0.000234 0.000000 0.000000 -0.001898 0.000000 11 H 0.000000 0.002537 0.000000 0.000000 -0.014721 0.000000 12 Se 0.000000 0.000543 -0.000001 0.000001 -0.000016 0.000000 13 O 0.000000 -0.001261 0.000000 -0.000225 -0.000053 -0.000002 14 Se -0.006716 0.000006 -0.006935 0.000000 -0.000001 0.000001 15 O 0.000000 0.001079 0.000000 0.000000 0.000043 0.000000 16 Se -0.000843 -0.000631 -0.000007 -0.023635 -0.000010 -0.020191 17 O 0.000000 -0.000960 0.000000 0.000000 0.000860 0.000000 18 Se 0.000000 0.000000 -0.012764 0.000000 0.000000 0.000000 19 H 0.000000 -0.000101 0.000000 0.000000 0.000001 0.000000 20 Se 0.000000 0.000000 0.000000 -0.010309 0.000000 0.000000 21 H 0.000000 -0.000030 0.000000 0.000000 -0.000094 0.000000 22 Cd -0.000012 0.000928 0.000050 -0.007213 -0.000084 -0.000053 23 S 0.000000 -0.045387 0.000000 0.000009 0.002489 0.000002 24 Cd -0.000045 0.000045 -0.006800 0.000005 0.000002 -0.000006 25 Se 5.878229 0.000000 -0.012334 0.000000 0.000000 -0.011852 26 H 0.000000 0.460565 0.000000 -0.000001 -0.002557 0.000000 27 Se -0.012334 0.000000 5.835697 0.000000 0.000000 0.000000 28 Se 0.000000 -0.000001 0.000000 5.819281 0.000000 -0.009826 29 H 0.000000 -0.002557 0.000000 0.000000 0.439237 0.000000 30 Se -0.011852 0.000000 0.000000 -0.009826 0.000000 5.792378 31 Cd -0.005728 0.000012 0.272424 -0.000007 0.000001 0.000002 32 Cd 0.271260 0.000021 -0.006394 -0.000015 -0.000004 -0.006919 33 Cd -0.007597 0.000352 -0.000081 -0.003875 -0.000026 0.279130 34 Cd 0.000027 0.004513 -0.000007 0.264946 0.000359 -0.001217 35 Cd -0.000315 0.000000 0.206753 -0.000004 0.000000 -0.000003 36 Cd 0.000001 0.000052 -0.000001 0.223579 0.000000 -0.000308 37 Se 0.000000 0.000000 -0.009164 0.000000 0.000000 0.000000 38 Se 0.000000 0.013070 0.000000 -0.006953 -0.000018 0.000000 39 Cd -0.000021 0.000000 -0.010530 0.000000 0.000000 0.000000 40 Se 0.000000 0.000000 -0.008545 0.000000 0.000000 0.000000 41 Cd 0.000000 0.000094 0.000000 -0.010622 -0.000002 -0.000010 42 Se 0.000000 0.000000 0.000000 -0.008286 0.000000 0.000000 43 Cd 0.197417 0.000000 -0.000203 -0.000164 0.000000 0.217490 44 Se -0.012811 0.000000 0.000000 0.000000 0.000000 -0.005510 45 Se -0.010562 0.000000 0.000000 0.000000 0.000000 -0.007893 46 Cd -0.010871 0.000000 -0.000022 -0.000017 0.000000 -0.010455 31 32 33 34 35 36 1 Cd -0.023270 -0.024618 -0.011813 -0.008773 -0.000517 -0.000590 2 C -0.000002 -0.000081 0.002240 -0.017229 0.000000 -0.000076 3 Se -0.001439 -0.001671 -0.002556 -0.001571 -0.001395 -0.000806 4 C -0.000031 0.000349 -0.003482 0.003563 0.000000 -0.000100 5 Cd 0.000832 -0.000283 -0.000196 0.000764 -0.020682 -0.017334 6 C 0.000003 -0.000025 0.000554 -0.003461 0.000000 -0.000006 7 Cd -0.029400 -0.031170 -0.000818 -0.000236 -0.020858 -0.000368 8 C 0.000000 0.000002 0.000015 -0.000735 0.000000 0.000000 9 Cd -0.000377 -0.000764 -0.050958 -0.031419 -0.000371 -0.020952 10 O 0.000000 0.000000 0.000001 0.000004 0.000000 0.000000 11 H 0.000000 0.000002 0.000029 0.000235 0.000000 0.000000 12 Se -0.004720 -0.001011 0.000092 -0.002421 -0.000642 -0.000371 13 O 0.000000 -0.000012 0.000242 0.101082 0.000000 0.000012 14 Se 0.250717 0.257381 -0.003745 -0.000070 -0.000602 -0.000001 15 O 0.000000 -0.000011 0.001340 -0.004523 0.000000 -0.000007 16 Se -0.000437 0.001454 0.170274 0.134250 0.000057 -0.001124 17 O 0.000000 0.000000 0.000026 0.005703 0.000000 0.000005 18 Se -0.006818 0.000053 -0.000015 -0.000039 0.206637 -0.000198 19 H 0.000000 -0.000001 -0.000012 -0.000821 0.000000 0.000000 20 Se -0.000028 -0.000008 0.000027 -0.007093 -0.000350 0.200695 21 H 0.000000 0.000000 -0.000001 -0.000209 0.000000 0.000000 22 Cd 0.000017 -0.000486 0.000756 -0.036965 -0.001681 -0.033093 23 S -0.000020 -0.001397 0.009455 -0.001519 0.000000 0.000004 24 Cd -0.033579 -0.000077 -0.000173 -0.000187 -0.035552 -0.001247 25 Se -0.005728 0.271260 -0.007597 0.000027 -0.000315 0.000001 26 H 0.000012 0.000021 0.000352 0.004513 0.000000 0.000052 27 Se 0.272424 -0.006394 -0.000081 -0.000007 0.206753 -0.000001 28 Se -0.000007 -0.000015 -0.003875 0.264946 -0.000004 0.223579 29 H 0.000001 -0.000004 -0.000026 0.000359 0.000000 0.000000 30 Se 0.000002 -0.006919 0.279130 -0.001217 -0.000003 -0.000308 31 Cd 11.012183 -0.018449 -0.000408 -0.000114 -0.035060 -0.000007 32 Cd -0.018449 11.004169 -0.043925 0.000676 -0.001516 -0.000017 33 Cd -0.000408 -0.043925 11.047269 -0.012224 -0.000035 -0.002240 34 Cd -0.000114 0.000676 -0.012224 10.878673 -0.000013 -0.043309 35 Cd -0.035060 -0.001516 -0.000035 -0.000013 11.039783 -0.000274 36 Cd -0.000007 -0.000017 -0.002240 -0.043309 -0.000274 11.048114 37 Se 0.212606 -0.000244 -0.000002 -0.000001 -0.015208 -0.000001 38 Se -0.000002 0.000009 -0.000258 0.211596 -0.000001 -0.015698 39 Cd -0.060292 -0.001001 -0.000004 -0.000002 -0.064620 -0.000010 40 Se -0.008608 -0.000021 0.000000 0.000000 0.305407 0.000000 41 Cd -0.000001 -0.000006 -0.000790 -0.059132 -0.000013 -0.062048 42 Se 0.000000 0.000000 -0.000018 -0.008812 0.000000 0.299243 43 Cd -0.001159 -0.028891 -0.045572 -0.001158 -0.000279 -0.000272 44 Se -0.000284 0.196068 0.239856 -0.000282 -0.000001 -0.000003 45 Se -0.000022 -0.008347 -0.009340 -0.000011 0.000000 0.000000 46 Cd -0.000966 -0.060318 -0.073098 -0.000656 -0.000013 -0.000013 37 38 39 40 41 42 1 Cd 0.001384 0.001869 -0.000543 0.000007 -0.000635 -0.000002 2 C 0.000000 -0.000261 0.000000 0.000000 -0.000044 0.000000 3 Se 0.000000 0.000001 0.000021 0.000000 0.000034 0.000000 4 C 0.000000 -0.014510 0.000000 0.000000 0.000234 0.000000 5 Cd -0.001048 -0.001052 -0.003174 -0.001420 -0.002766 -0.001350 6 C 0.000000 0.000321 0.000000 0.000000 -0.000013 0.000000 7 Cd -0.001208 0.000004 -0.003277 -0.001409 -0.000014 0.000000 8 C 0.000000 0.000924 0.000000 0.000000 0.000063 0.000000 9 Cd 0.000001 -0.001744 -0.000017 -0.000001 -0.003906 -0.001473 10 O 0.000000 -0.000016 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 Se -0.009468 -0.008125 -0.000186 0.000000 -0.000386 0.000000 13 O 0.000000 -0.006705 0.000000 0.000000 -0.000255 0.000000 14 Se -0.009689 0.000000 -0.000182 0.000000 -0.000001 0.000000 15 O 0.000000 -0.000033 0.000000 0.000000 0.000012 0.000000 16 Se 0.000000 -0.006200 -0.000001 0.000000 0.000089 0.000000 17 O 0.000000 0.000070 0.000000 0.000000 0.000130 0.000000 18 Se -0.008929 0.000000 -0.010504 -0.008566 -0.000023 0.000000 19 H 0.000000 0.000003 0.000000 0.000000 -0.000001 0.000000 20 Se 0.000000 -0.011683 -0.000019 0.000000 -0.010162 -0.010211 21 H 0.000000 0.000114 0.000000 0.000000 0.000058 0.000000 22 Cd -0.000338 0.207636 -0.001041 -0.000022 -0.065698 -0.009168 23 S 0.000000 0.000068 0.000000 0.000000 -0.000011 0.000000 24 Cd 0.213940 -0.000365 -0.061371 -0.008665 -0.001019 -0.000022 25 Se 0.000000 0.000000 -0.000021 0.000000 0.000000 0.000000 26 H 0.000000 0.013070 0.000000 0.000000 0.000094 0.000000 27 Se -0.009164 0.000000 -0.010530 -0.008545 0.000000 0.000000 28 Se 0.000000 -0.006953 0.000000 0.000000 -0.010622 -0.008286 29 H 0.000000 -0.000018 0.000000 0.000000 -0.000002 0.000000 30 Se 0.000000 0.000000 0.000000 0.000000 -0.000010 0.000000 31 Cd 0.212606 -0.000002 -0.060292 -0.008608 -0.000001 0.000000 32 Cd -0.000244 0.000009 -0.001001 -0.000021 -0.000006 0.000000 33 Cd -0.000002 -0.000258 -0.000004 0.000000 -0.000790 -0.000018 34 Cd -0.000001 0.211596 -0.000002 0.000000 -0.059132 -0.008812 35 Cd -0.015208 -0.000001 -0.064620 0.305407 -0.000013 0.000000 36 Cd -0.000001 -0.015698 -0.000010 0.000000 -0.062048 0.299243 37 Se 5.804078 0.000000 0.268328 -0.006054 0.000000 0.000000 38 Se 0.000000 5.883104 0.000000 0.000000 0.268786 -0.006133 39 Cd 0.268328 0.000000 11.285755 0.372382 -0.000001 0.000000 40 Se -0.006054 0.000000 0.372382 5.725841 0.000000 0.000000 41 Cd 0.000000 0.268786 -0.000001 0.000000 11.277262 0.376689 42 Se 0.000000 -0.006133 0.000000 0.000000 0.376689 5.730105 43 Cd -0.000001 -0.000002 -0.000010 0.000000 -0.000010 0.000000 44 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 Cd 0.000000 0.000000 -0.000001 0.000000 -0.000001 0.000000 43 44 45 46 1 Cd -0.000517 0.000608 -0.000005 -0.000657 2 C -0.000003 0.000002 0.000000 -0.000001 3 Se -0.000299 0.000001 0.000000 0.000029 4 C -0.000002 0.000041 0.000000 0.000001 5 Cd -0.000329 0.000005 0.000000 -0.000015 6 C 0.000000 0.000002 0.000000 0.000000 7 Cd -0.021185 -0.001340 -0.001539 -0.002985 8 C 0.000000 0.000000 0.000000 0.000000 9 Cd -0.016456 -0.001584 -0.001201 -0.003619 10 O 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 Se 0.000000 0.000000 0.000000 -0.000001 13 O 0.000000 -0.000001 0.000000 0.000007 14 Se -0.000196 -0.006050 0.000000 -0.000513 15 O 0.000001 -0.000005 0.000000 -0.000009 16 Se -0.001729 -0.008946 0.000000 0.000112 17 O 0.000000 0.000000 0.000000 0.000000 18 Se 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 20 Se 0.000001 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 Cd -0.000022 0.000007 0.000000 -0.000006 23 S 0.000031 -0.000057 0.000000 0.000107 24 Cd -0.000005 -0.000004 0.000000 -0.000001 25 Se 0.197417 -0.012811 -0.010562 -0.010871 26 H 0.000000 0.000000 0.000000 0.000000 27 Se -0.000203 0.000000 0.000000 -0.000022 28 Se -0.000164 0.000000 0.000000 -0.000017 29 H 0.000000 0.000000 0.000000 0.000000 30 Se 0.217490 -0.005510 -0.007893 -0.010455 31 Cd -0.001159 -0.000284 -0.000022 -0.000966 32 Cd -0.028891 0.196068 -0.008347 -0.060318 33 Cd -0.045572 0.239856 -0.009340 -0.073098 34 Cd -0.001158 -0.000282 -0.000011 -0.000656 35 Cd -0.000279 -0.000001 0.000000 -0.000013 36 Cd -0.000272 -0.000003 0.000000 -0.000013 37 Se -0.000001 0.000000 0.000000 0.000000 38 Se -0.000002 0.000000 0.000000 0.000000 39 Cd -0.000010 0.000000 0.000000 -0.000001 40 Se 0.000000 0.000000 0.000000 0.000000 41 Cd -0.000010 0.000000 0.000000 -0.000001 42 Se 0.000000 0.000000 0.000000 0.000000 43 Cd 11.050596 -0.014826 0.302475 -0.060654 44 Se -0.014826 5.775959 -0.005660 0.262788 45 Se 0.302475 -0.005660 5.727326 0.373804 46 Cd -0.060654 0.262788 0.373804 11.292273 Mulliken atomic charges: 1 1 Cd 0.553687 2 C 0.461053 3 Se -0.525873 4 C -0.534087 5 Cd 0.518464 6 C -0.370844 7 Cd 0.528347 8 C 0.249428 9 Cd 0.526939 10 O -0.246606 11 H 0.274991 12 Se -0.495049 13 O -0.379972 14 Se -0.484046 15 O -0.407927 16 Se -0.582428 17 O -0.466771 18 Se -0.476552 19 H 0.405259 20 Se -0.485936 21 H 0.402353 22 Cd 0.520869 23 S -0.056686 24 Cd 0.486703 25 Se -0.501722 26 H 0.313116 27 Se -0.476260 28 Se -0.460877 29 H 0.265156 30 Se -0.434416 31 Cd 0.482433 32 Cd 0.506237 33 Cd 0.521601 34 Cd 0.637815 35 Cd 0.441369 36 Cd 0.428768 37 Se -0.438981 38 Se -0.507815 39 Cd 0.290319 40 Se -0.360327 41 Cd 0.294119 42 Se -0.360560 43 Cd 0.425930 44 Se -0.417971 45 Se -0.359023 46 Cd 0.295770 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cd 0.553687 2 C 0.461053 3 Se -0.525873 4 C -0.220971 5 Cd 0.518464 6 C 0.169303 7 Cd 0.528347 8 C 0.249428 9 Cd 0.526939 10 O -0.246606 12 Se -0.495049 13 O -0.379972 14 Se -0.484046 15 O -0.002668 16 Se -0.582428 17 O -0.064419 18 Se -0.476552 20 Se -0.485936 22 Cd 0.520869 23 S -0.056686 24 Cd 0.486703 25 Se -0.501722 27 Se -0.476260 28 Se -0.460877 30 Se -0.434416 31 Cd 0.482433 32 Cd 0.506237 33 Cd 0.521601 34 Cd 0.637815 35 Cd 0.441369 36 Cd 0.428768 37 Se -0.438981 38 Se -0.507815 39 Cd 0.290319 40 Se -0.360327 41 Cd 0.294119 42 Se -0.360560 43 Cd 0.425930 44 Se -0.417971 45 Se -0.359023 46 Cd 0.295770 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Cd -0.012157 0.000085 -0.000256 0.000023 -0.000138 -0.000645 2 C 0.000085 0.002265 0.000000 0.001709 0.000000 -0.001521 3 Se -0.000256 0.000000 0.024821 0.000000 -0.000314 0.000000 4 C 0.000023 0.001709 0.000000 -0.030224 -0.000001 0.006405 5 Cd -0.000138 0.000000 -0.000314 -0.000001 -0.000666 0.000000 6 C -0.000645 -0.001521 0.000000 0.006405 0.000000 0.021875 7 Cd -0.000089 0.000000 -0.000240 0.000000 -0.000020 0.000000 8 C 0.000127 0.000512 0.000000 0.001345 0.000000 -0.010587 9 Cd 0.000107 -0.000026 -0.001118 0.000014 -0.000069 0.000003 10 O -0.000010 -0.000001 0.000000 -0.000154 0.000000 0.001100 11 H 0.000003 0.000088 0.000000 -0.000337 0.000000 0.001485 12 Se 0.001771 -0.000001 0.000000 0.000033 -0.000003 0.000000 13 O 0.000024 -0.000865 0.000000 0.000914 0.000000 0.000112 14 Se 0.001694 0.000000 0.000000 0.000005 -0.000004 0.000000 15 O 0.000003 -0.000201 0.000000 0.000280 0.000000 0.000142 16 Se -0.003691 0.001726 -0.002405 -0.004872 -0.000361 -0.000478 17 O -0.000010 -0.000026 0.000000 -0.000182 0.000000 0.001475 18 Se 0.000019 0.000000 0.000006 0.000000 0.000047 0.000000 19 H 0.000001 0.000001 0.000000 0.000050 0.000000 -0.000039 20 Se -0.000035 0.000000 0.000013 0.000000 0.000162 0.000000 21 H 0.000001 0.000014 0.000000 0.000026 0.000000 -0.000199 22 Cd 0.000764 0.000008 -0.000083 0.000032 -0.000124 -0.000034 23 S -0.009999 -0.004905 -0.000001 -0.006889 -0.000014 -0.002981 24 Cd 0.000108 0.000000 0.000024 0.000004 0.000074 -0.000002 25 Se -0.000007 0.000000 0.000002 0.000000 0.000003 0.000000 26 H 0.000867 0.001656 0.000000 0.000272 0.000001 -0.003495 27 Se 0.000009 0.000000 0.000007 0.000000 0.000005 0.000000 28 Se -0.000166 0.000009 0.000293 -0.000011 0.000031 0.000000 29 H -0.000116 -0.000059 0.000000 -0.000298 0.000000 0.001471 30 Se -0.000068 0.000000 0.000209 -0.000001 -0.000010 0.000000 31 Cd 0.000170 0.000000 0.000014 0.000000 0.000012 0.000000 32 Cd 0.000438 -0.000005 -0.000065 0.000008 -0.000011 0.000006 33 Cd 0.000051 0.000171 0.000048 -0.000128 0.000009 -0.000088 34 Cd 0.000063 0.000961 0.000094 -0.000373 0.000051 -0.000414 35 Cd 0.000008 0.000000 0.000016 0.000000 -0.000019 0.000000 36 Cd -0.000043 0.000003 0.000060 -0.000003 0.000122 -0.000001 37 Se -0.000002 0.000000 0.000000 0.000000 -0.000001 0.000000 38 Se 0.000039 -0.000149 0.000000 0.000171 -0.000002 0.000067 39 Cd -0.000001 0.000000 0.000000 0.000000 0.000001 0.000000 40 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 Cd 0.000001 0.000014 0.000001 -0.000010 -0.000001 -0.000007 42 Se 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 43 Cd -0.000014 0.000000 0.000034 0.000000 0.000003 0.000000 44 Se 0.000052 0.000002 0.000000 0.000007 0.000000 0.000000 45 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 Cd -0.000009 0.000000 -0.000001 -0.000001 0.000000 0.000000 7 8 9 10 11 12 1 Cd -0.000089 0.000127 0.000107 -0.000010 0.000003 0.001771 2 C 0.000000 0.000512 -0.000026 -0.000001 0.000088 -0.000001 3 Se -0.000240 0.000000 -0.001118 0.000000 0.000000 0.000000 4 C 0.000000 0.001345 0.000014 -0.000154 -0.000337 0.000033 5 Cd -0.000020 0.000000 -0.000069 0.000000 0.000000 -0.000003 6 C 0.000000 -0.010587 0.000003 0.001100 0.001485 0.000000 7 Cd -0.000654 0.000000 -0.000178 0.000000 0.000000 -0.000004 8 C 0.000000 0.016288 0.000000 -0.002661 -0.000717 0.000000 9 Cd -0.000178 0.000000 -0.007660 0.000000 0.000000 0.000013 10 O 0.000000 -0.002661 0.000000 0.003720 0.000065 0.000000 11 H 0.000000 -0.000717 0.000000 0.000065 -0.000609 0.000000 12 Se -0.000004 0.000000 0.000013 0.000000 0.000000 -0.004030 13 O 0.000000 -0.000031 0.000009 0.000000 0.000000 0.000000 14 Se -0.000020 0.000000 0.000012 0.000000 0.000000 -0.000056 15 O 0.000000 -0.000079 0.000000 0.000001 0.000006 0.000000 16 Se -0.000511 0.000026 0.014514 0.000000 -0.000003 -0.000048 17 O 0.000000 -0.001912 0.000000 0.000105 0.000027 0.000000 18 Se 0.000005 0.000000 0.000008 0.000000 0.000000 0.000000 19 H 0.000000 0.000012 0.000000 0.000000 0.000000 0.000000 20 Se 0.000003 0.000000 0.000107 0.000000 0.000000 0.000000 21 H 0.000000 0.000304 0.000000 0.000045 -0.000002 0.000000 22 Cd -0.000021 0.000020 0.000185 -0.000001 -0.000001 -0.000036 23 S -0.000027 0.001182 0.000287 -0.000023 -0.001225 0.000173 24 Cd 0.000016 0.000000 0.000015 0.000000 0.000000 -0.000165 25 Se 0.000162 0.000000 0.000083 0.000000 0.000000 0.000000 26 H 0.000000 0.000802 -0.000013 -0.000012 -0.000059 -0.000026 27 Se 0.000064 0.000000 0.000008 0.000000 0.000000 0.000000 28 Se -0.000005 0.000000 -0.003107 0.000000 0.000000 0.000000 29 H 0.000000 -0.000456 0.000000 0.000054 0.000283 0.000001 30 Se 0.000006 0.000000 -0.001123 0.000000 0.000000 0.000000 31 Cd 0.000049 0.000000 0.000021 0.000000 0.000000 -0.000013 32 Cd -0.000095 0.000000 0.000137 0.000000 0.000000 -0.000003 33 Cd 0.000078 0.000006 0.000006 0.000000 -0.000008 -0.000006 34 Cd 0.000020 0.000081 -0.001256 -0.000003 -0.000008 0.000009 35 Cd -0.000018 0.000000 0.000004 0.000000 0.000000 0.000001 36 Cd 0.000003 0.000000 0.000070 0.000000 0.000000 -0.000001 37 Se -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 38 Se 0.000000 -0.000022 0.000037 0.000000 0.000000 -0.000008 39 Cd 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 40 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 Cd 0.000000 0.000004 0.000006 0.000000 0.000000 0.000001 42 Se 0.000000 0.000000 -0.000006 0.000000 0.000000 0.000000 43 Cd 0.000074 0.000000 -0.000009 0.000000 0.000000 0.000000 44 Se -0.000007 0.000000 0.000030 0.000000 0.000000 0.000000 45 Se -0.000001 0.000000 -0.000002 0.000000 0.000000 0.000000 46 Cd -0.000005 0.000000 0.000012 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 Cd 0.000024 0.001694 0.000003 -0.003691 -0.000010 0.000019 2 C -0.000865 0.000000 -0.000201 0.001726 -0.000026 0.000000 3 Se 0.000000 0.000000 0.000000 -0.002405 0.000000 0.000006 4 C 0.000914 0.000005 0.000280 -0.004872 -0.000182 0.000000 5 Cd 0.000000 -0.000004 0.000000 -0.000361 0.000000 0.000047 6 C 0.000112 0.000000 0.000142 -0.000478 0.001475 0.000000 7 Cd 0.000000 -0.000020 0.000000 -0.000511 0.000000 0.000005 8 C -0.000031 0.000000 -0.000079 0.000026 -0.001912 0.000000 9 Cd 0.000009 0.000012 0.000000 0.014514 0.000000 0.000008 10 O 0.000000 0.000000 0.000001 0.000000 0.000105 0.000000 11 H 0.000000 0.000000 0.000006 -0.000003 0.000027 0.000000 12 Se 0.000000 -0.000056 0.000000 -0.000048 0.000000 0.000000 13 O -0.001979 0.000000 -0.000066 -0.000185 -0.000015 0.000000 14 Se 0.000000 -0.004241 0.000000 -0.000094 0.000000 0.000000 15 O -0.000066 0.000000 -0.000711 0.000005 0.000004 0.000000 16 Se -0.000185 -0.000094 0.000005 0.619287 0.000000 0.000001 17 O -0.000015 0.000000 0.000004 0.000000 0.000787 0.000000 18 Se 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000320 19 H 0.000026 0.000000 -0.000031 0.000006 0.000000 0.000000 20 Se 0.000000 0.000000 0.000000 -0.000016 0.000000 -0.000011 21 H -0.000001 0.000000 -0.000001 0.000000 -0.000276 0.000000 22 Cd -0.000018 -0.000016 -0.000001 -0.000105 -0.000004 0.000014 23 S 0.000551 0.000261 0.000208 -0.120211 -0.000019 0.000000 24 Cd 0.000000 -0.000020 0.000000 0.000049 0.000000 0.000003 25 Se 0.000000 -0.000003 0.000000 0.000021 0.000000 0.000000 26 H -0.000322 0.000000 -0.000013 0.001739 -0.000074 0.000000 27 Se 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000002 28 Se -0.000021 0.000000 0.000000 -0.005513 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 -0.000002 0.000006 0.000000 30 Se 0.000000 0.000000 0.000000 -0.002399 0.000000 0.000000 31 Cd 0.000000 -0.000167 0.000000 0.000047 0.000000 -0.000002 32 Cd -0.000002 0.000040 0.000000 -0.000499 0.000000 0.000000 33 Cd 0.000136 0.000025 0.000029 -0.008701 0.000000 0.000000 34 Cd 0.000030 -0.000008 0.000002 -0.008315 -0.000020 0.000000 35 Cd 0.000000 0.000001 0.000000 0.000011 0.000000 0.000008 36 Cd -0.000002 0.000000 0.000000 -0.000180 0.000000 -0.000003 37 Se 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 38 Se 0.000060 0.000000 0.000000 -0.000025 0.000001 0.000000 39 Cd 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000003 40 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 Cd -0.000011 0.000000 0.000000 -0.000009 -0.000001 0.000000 42 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 Cd 0.000000 -0.000003 0.000000 0.000059 0.000000 0.000000 44 Se 0.000000 -0.000008 0.000000 -0.000351 0.000000 0.000000 45 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 Cd 0.000000 0.000002 0.000000 0.000005 0.000000 0.000000 19 20 21 22 23 24 1 Cd 0.000001 -0.000035 0.000001 0.000764 -0.009999 0.000108 2 C 0.000001 0.000000 0.000014 0.000008 -0.004905 0.000000 3 Se 0.000000 0.000013 0.000000 -0.000083 -0.000001 0.000024 4 C 0.000050 0.000000 0.000026 0.000032 -0.006889 0.000004 5 Cd 0.000000 0.000162 0.000000 -0.000124 -0.000014 0.000074 6 C -0.000039 0.000000 -0.000199 -0.000034 -0.002981 -0.000002 7 Cd 0.000000 0.000003 0.000000 -0.000021 -0.000027 0.000016 8 C 0.000012 0.000000 0.000304 0.000020 0.001182 0.000000 9 Cd 0.000000 0.000107 0.000000 0.000185 0.000287 0.000015 10 O 0.000000 0.000000 0.000045 -0.000001 -0.000023 0.000000 11 H 0.000000 0.000000 -0.000002 -0.000001 -0.001225 0.000000 12 Se 0.000000 0.000000 0.000000 -0.000036 0.000173 -0.000165 13 O 0.000026 0.000000 -0.000001 -0.000018 0.000551 0.000000 14 Se 0.000000 0.000000 0.000000 -0.000016 0.000261 -0.000020 15 O -0.000031 0.000000 -0.000001 -0.000001 0.000208 0.000000 16 Se 0.000006 -0.000016 0.000000 -0.000105 -0.120211 0.000049 17 O 0.000000 0.000000 -0.000276 -0.000004 -0.000019 0.000000 18 Se 0.000000 -0.000011 0.000000 0.000014 0.000000 0.000003 19 H 0.000045 0.000000 0.000000 0.000000 0.000003 0.000000 20 Se 0.000000 -0.000666 0.000000 -0.000022 0.000000 0.000006 21 H 0.000000 0.000000 0.000393 0.000002 0.000001 0.000000 22 Cd 0.000000 -0.000022 0.000002 -0.000188 0.000208 -0.000017 23 S 0.000003 0.000000 0.000001 0.000208 0.669960 -0.000037 24 Cd 0.000000 0.000006 0.000000 -0.000017 -0.000037 -0.000254 25 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000003 0.000000 0.000012 -0.000012 -0.002731 0.000001 27 Se 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000002 28 Se 0.000000 0.000009 0.000000 -0.000136 -0.000021 0.000003 29 H 0.000000 0.000000 -0.000001 0.000000 -0.001016 0.000000 30 Se 0.000000 0.000000 0.000000 -0.000006 -0.000015 0.000000 31 Cd 0.000000 0.000000 0.000000 -0.000008 -0.000009 -0.000044 32 Cd 0.000000 0.000000 0.000000 -0.000018 0.000458 -0.000006 33 Cd 0.000020 -0.000003 0.000000 0.000036 -0.005254 0.000000 34 Cd 0.000026 0.000081 0.000007 0.000167 -0.002936 0.000009 35 Cd 0.000000 -0.000001 0.000000 0.000007 0.000000 0.000010 36 Cd 0.000000 0.000085 0.000000 -0.000063 -0.000016 0.000003 37 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 38 Se 0.000000 -0.000008 -0.000003 -0.000020 0.000085 -0.000002 39 Cd 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000014 40 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 41 Cd 0.000000 -0.000024 0.000002 0.000055 -0.000011 0.000001 42 Se 0.000000 -0.000004 0.000000 -0.000005 0.000000 0.000000 43 Cd 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000000 44 Se 0.000000 0.000000 0.000000 -0.000001 0.000498 0.000000 45 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 Cd 0.000000 0.000000 0.000000 0.000000 0.000006 0.000000 25 26 27 28 29 30 1 Cd -0.000007 0.000867 0.000009 -0.000166 -0.000116 -0.000068 2 C 0.000000 0.001656 0.000000 0.000009 -0.000059 0.000000 3 Se 0.000002 0.000000 0.000007 0.000293 0.000000 0.000209 4 C 0.000000 0.000272 0.000000 -0.000011 -0.000298 -0.000001 5 Cd 0.000003 0.000001 0.000005 0.000031 0.000000 -0.000010 6 C 0.000000 -0.003495 0.000000 0.000000 0.001471 0.000000 7 Cd 0.000162 0.000000 0.000064 -0.000005 0.000000 0.000006 8 C 0.000000 0.000802 0.000000 0.000000 -0.000456 0.000000 9 Cd 0.000083 -0.000013 0.000008 -0.003107 0.000000 -0.001123 10 O 0.000000 -0.000012 0.000000 0.000000 0.000054 0.000000 11 H 0.000000 -0.000059 0.000000 0.000000 0.000283 0.000000 12 Se 0.000000 -0.000026 0.000000 0.000000 0.000001 0.000000 13 O 0.000000 -0.000322 0.000000 -0.000021 0.000000 0.000000 14 Se -0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 -0.000013 0.000000 0.000000 0.000000 0.000000 16 Se 0.000021 0.001739 0.000001 -0.005513 -0.000002 -0.002399 17 O 0.000000 -0.000074 0.000000 0.000000 0.000006 0.000000 18 Se 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 19 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 20 Se 0.000000 0.000000 0.000000 0.000009 0.000000 0.000000 21 H 0.000000 0.000012 0.000000 0.000000 -0.000001 0.000000 22 Cd 0.000000 -0.000012 0.000001 -0.000136 0.000000 -0.000006 23 S 0.000000 -0.002731 0.000000 -0.000021 -0.001016 -0.000015 24 Cd 0.000000 0.000001 -0.000002 0.000003 0.000000 0.000000 25 Se -0.000762 0.000000 -0.000010 0.000000 0.000000 -0.000018 26 H 0.000000 0.005408 0.000000 0.000002 0.000002 0.000000 27 Se -0.000010 0.000000 -0.000337 0.000000 0.000000 0.000000 28 Se 0.000000 0.000002 0.000000 0.047004 0.000000 0.000338 29 H 0.000000 0.000002 0.000000 0.000000 -0.000822 0.000000 30 Se -0.000018 0.000000 0.000000 0.000338 0.000000 0.016313 31 Cd -0.000003 0.000000 -0.000001 0.000000 0.000000 0.000001 32 Cd -0.000001 -0.000004 0.000013 -0.000009 0.000000 -0.000063 33 Cd 0.000079 0.000018 -0.000001 0.000179 0.000003 0.001555 34 Cd -0.000001 0.000463 0.000000 0.001385 0.000004 0.000158 35 Cd -0.000001 0.000000 0.000007 0.000000 0.000000 0.000000 36 Cd 0.000000 0.000003 0.000000 -0.000387 0.000000 0.000003 37 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 Se 0.000000 -0.000279 0.000000 -0.000044 0.000000 0.000000 39 Cd 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 40 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 Cd 0.000000 0.000015 0.000000 0.000009 0.000000 0.000000 42 Se 0.000000 0.000000 0.000000 -0.000084 0.000000 0.000000 43 Cd 0.000002 0.000000 -0.000002 0.000000 0.000000 -0.000321 44 Se -0.000008 0.000000 0.000000 0.000000 0.000000 -0.000074 45 Se -0.000002 0.000000 0.000000 0.000000 0.000000 -0.000035 46 Cd 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000009 31 32 33 34 35 36 1 Cd 0.000170 0.000438 0.000051 0.000063 0.000008 -0.000043 2 C 0.000000 -0.000005 0.000171 0.000961 0.000000 0.000003 3 Se 0.000014 -0.000065 0.000048 0.000094 0.000016 0.000060 4 C 0.000000 0.000008 -0.000128 -0.000373 0.000000 -0.000003 5 Cd 0.000012 -0.000011 0.000009 0.000051 -0.000019 0.000122 6 C 0.000000 0.000006 -0.000088 -0.000414 0.000000 -0.000001 7 Cd 0.000049 -0.000095 0.000078 0.000020 -0.000018 0.000003 8 C 0.000000 0.000000 0.000006 0.000081 0.000000 0.000000 9 Cd 0.000021 0.000137 0.000006 -0.001256 0.000004 0.000070 10 O 0.000000 0.000000 0.000000 -0.000003 0.000000 0.000000 11 H 0.000000 0.000000 -0.000008 -0.000008 0.000000 0.000000 12 Se -0.000013 -0.000003 -0.000006 0.000009 0.000001 -0.000001 13 O 0.000000 -0.000002 0.000136 0.000030 0.000000 -0.000002 14 Se -0.000167 0.000040 0.000025 -0.000008 0.000001 0.000000 15 O 0.000000 0.000000 0.000029 0.000002 0.000000 0.000000 16 Se 0.000047 -0.000499 -0.008701 -0.008315 0.000011 -0.000180 17 O 0.000000 0.000000 0.000000 -0.000020 0.000000 0.000000 18 Se -0.000002 0.000000 0.000000 0.000000 0.000008 -0.000003 19 H 0.000000 0.000000 0.000020 0.000026 0.000000 0.000000 20 Se 0.000000 0.000000 -0.000003 0.000081 -0.000001 0.000085 21 H 0.000000 0.000000 0.000000 0.000007 0.000000 0.000000 22 Cd -0.000008 -0.000018 0.000036 0.000167 0.000007 -0.000063 23 S -0.000009 0.000458 -0.005254 -0.002936 0.000000 -0.000016 24 Cd -0.000044 -0.000006 0.000000 0.000009 0.000010 0.000003 25 Se -0.000003 -0.000001 0.000079 -0.000001 -0.000001 0.000000 26 H 0.000000 -0.000004 0.000018 0.000463 0.000000 0.000003 27 Se -0.000001 0.000013 -0.000001 0.000000 0.000007 0.000000 28 Se 0.000000 -0.000009 0.000179 0.001385 0.000000 -0.000387 29 H 0.000000 0.000000 0.000003 0.000004 0.000000 0.000000 30 Se 0.000001 -0.000063 0.001555 0.000158 0.000000 0.000003 31 Cd -0.000309 -0.000003 0.000002 -0.000001 0.000013 0.000000 32 Cd -0.000003 -0.000198 0.000233 -0.000012 0.000007 -0.000001 33 Cd 0.000002 0.000233 -0.006609 0.000598 0.000000 -0.000012 34 Cd -0.000001 -0.000012 0.000598 -0.005963 0.000000 0.000119 35 Cd 0.000013 0.000007 0.000000 0.000000 -0.000010 -0.000001 36 Cd 0.000000 -0.000001 -0.000012 0.000119 -0.000001 -0.001056 37 Se 0.000009 0.000000 0.000000 0.000000 0.000001 0.000000 38 Se 0.000000 0.000000 -0.000002 0.000626 0.000000 -0.000024 39 Cd 0.000010 -0.000001 0.000000 0.000000 0.000000 0.000000 40 Se 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000000 41 Cd 0.000000 0.000000 0.000000 0.000150 0.000000 0.000186 42 Se 0.000000 0.000000 0.000000 -0.000019 0.000000 -0.000078 43 Cd 0.000000 -0.000023 0.000308 -0.000001 -0.000001 -0.000001 44 Se -0.000002 0.000012 0.000491 -0.000022 0.000000 0.000000 45 Se 0.000000 0.000002 0.000005 0.000000 0.000000 0.000000 46 Cd 0.000001 -0.000009 0.000098 -0.000001 0.000000 0.000000 37 38 39 40 41 42 1 Cd -0.000002 0.000039 -0.000001 0.000000 0.000001 0.000000 2 C 0.000000 -0.000149 0.000000 0.000000 0.000014 0.000000 3 Se 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 4 C 0.000000 0.000171 0.000000 0.000000 -0.000010 0.000000 5 Cd -0.000001 -0.000002 0.000001 0.000000 -0.000001 -0.000002 6 C 0.000000 0.000067 0.000000 0.000000 -0.000007 0.000000 7 Cd -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 -0.000022 0.000000 0.000000 0.000004 0.000000 9 Cd 0.000000 0.000037 0.000000 0.000000 0.000006 -0.000006 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 Se 0.000000 -0.000008 0.000001 0.000000 0.000001 0.000000 13 O 0.000000 0.000060 0.000000 0.000000 -0.000011 0.000000 14 Se 0.000001 0.000000 0.000001 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 Se 0.000000 -0.000025 0.000000 0.000000 -0.000009 0.000000 17 O 0.000000 0.000001 0.000000 0.000000 -0.000001 0.000000 18 Se 0.000000 0.000000 -0.000003 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Se 0.000000 -0.000008 0.000000 0.000000 -0.000024 -0.000004 21 H 0.000000 -0.000003 0.000000 0.000000 0.000002 0.000000 22 Cd 0.000000 -0.000020 -0.000001 0.000000 0.000055 -0.000005 23 S 0.000000 0.000085 0.000000 0.000000 -0.000011 0.000000 24 Cd 0.000002 -0.000002 0.000014 0.000002 0.000001 0.000000 25 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 -0.000279 0.000000 0.000000 0.000015 0.000000 27 Se 0.000000 0.000000 -0.000002 0.000000 0.000000 0.000000 28 Se 0.000000 -0.000044 0.000000 0.000000 0.000009 -0.000084 29 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 Cd 0.000009 0.000000 0.000010 0.000000 0.000000 0.000000 32 Cd 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 33 Cd 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 34 Cd 0.000000 0.000626 0.000000 0.000000 0.000150 -0.000019 35 Cd 0.000001 0.000000 0.000000 -0.000003 0.000000 0.000000 36 Cd 0.000000 -0.000024 0.000000 0.000000 0.000186 -0.000078 37 Se 0.000009 0.000000 -0.000004 0.000000 0.000000 0.000000 38 Se 0.000000 -0.000971 0.000000 0.000000 -0.000067 -0.000002 39 Cd -0.000004 0.000000 -0.000012 0.000001 0.000000 0.000000 40 Se 0.000000 0.000000 0.000001 -0.000013 0.000000 0.000000 41 Cd 0.000000 -0.000067 0.000000 0.000000 -0.000435 -0.000018 42 Se 0.000000 -0.000002 0.000000 0.000000 -0.000018 0.001894 43 Cd 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 Se 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 Cd 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 1 Cd -0.000014 0.000052 0.000000 -0.000009 2 C 0.000000 0.000002 0.000000 0.000000 3 Se 0.000034 0.000000 0.000000 -0.000001 4 C 0.000000 0.000007 0.000000 -0.000001 5 Cd 0.000003 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 Cd 0.000074 -0.000007 -0.000001 -0.000005 8 C 0.000000 0.000000 0.000000 0.000000 9 Cd -0.000009 0.000030 -0.000002 0.000012 10 O 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 Se 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 14 Se -0.000003 -0.000008 0.000000 0.000002 15 O 0.000000 0.000000 0.000000 0.000000 16 Se 0.000059 -0.000351 0.000000 0.000005 17 O 0.000000 0.000000 0.000000 0.000000 18 Se 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 20 Se 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 22 Cd 0.000000 -0.000001 0.000000 0.000000 23 S -0.000025 0.000498 0.000000 0.000006 24 Cd 0.000000 0.000000 0.000000 0.000000 25 Se 0.000002 -0.000008 -0.000002 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 27 Se -0.000002 0.000000 0.000000 0.000000 28 Se 0.000000 0.000000 0.000000 -0.000001 29 H 0.000000 0.000000 0.000000 0.000000 30 Se -0.000321 -0.000074 -0.000035 0.000009 31 Cd 0.000000 -0.000002 0.000000 0.000001 32 Cd -0.000023 0.000012 0.000002 -0.000009 33 Cd 0.000308 0.000491 0.000005 0.000098 34 Cd -0.000001 -0.000022 0.000000 -0.000001 35 Cd -0.000001 0.000000 0.000000 0.000000 36 Cd -0.000001 0.000000 0.000000 0.000000 37 Se 0.000000 0.000000 0.000000 0.000000 38 Se 0.000000 0.000000 0.000000 0.000000 39 Cd 0.000000 0.000000 0.000000 0.000000 40 Se 0.000000 0.000000 0.000000 0.000000 41 Cd 0.000000 0.000000 0.000000 0.000000 42 Se 0.000000 0.000000 0.000000 0.000000 43 Cd -0.000677 -0.000036 0.000015 -0.000007 44 Se -0.000036 0.000390 -0.000002 -0.000025 45 Se 0.000015 -0.000002 0.000525 -0.000033 46 Cd -0.000007 -0.000025 -0.000033 -0.000694 Mulliken atomic spin densities: 1 1 Cd -0.021031 2 C 0.001466 3 Se 0.021158 4 C -0.032185 5 Cd -0.001241 6 C 0.013643 7 Cd -0.001420 8 C 0.004244 9 Cd 0.001120 10 O 0.002223 11 H -0.001011 12 Se -0.002399 13 O -0.001657 14 Se -0.002600 15 O -0.000424 16 Se 0.478521 17 O -0.000133 18 Se -0.000231 19 H 0.000125 20 Se -0.000325 21 H 0.000323 22 Cd 0.000559 23 S 0.515516 24 Cd -0.000207 25 Se -0.000464 26 H 0.004224 27 Se -0.000243 28 Se 0.039754 29 H -0.000945 30 Se 0.014458 31 Cd -0.000212 32 Cd 0.000326 33 Cd -0.016628 34 Cd -0.014251 35 Cd 0.000038 36 Cd -0.001216 37 Se 0.000013 38 Se -0.000543 39 Cd 0.000005 40 Se -0.000014 41 Cd -0.000151 42 Se 0.001675 43 Cd -0.000625 44 Se 0.000946 45 Se 0.000471 46 Cd -0.000652 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 39867.7660 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2909 Y= 1.1362 Z= 6.5390 Tot= 7.9033 Quadrupole moment (field-independent basis, Debye-Ang): XX= -588.8842 YY= -621.8168 ZZ= -614.9437 XY= 7.5554 XZ= 17.9149 YZ= 6.9955 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.6640 YY= -13.2686 ZZ= -6.3954 XY= 7.5554 XZ= 17.9149 YZ= 6.9955 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.9384 YYY= -96.4131 ZZZ= -710.4594 XYY= -85.4163 XXY= 82.2322 XXZ= 350.3222 XZZ= -230.6219 YZZ= 94.4821 YYZ= 232.7912 XYZ= 36.2403 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -45016.3695 YYYY= -40741.9633 ZZZZ= -22333.2947 XXXY= 16.7487 XXXZ= -1136.6890 YYYX= 136.6503 YYYZ= 1006.0189 ZZZX= -2164.9370 ZZZY= 615.7578 XXYY= -14191.8980 XXZZ= -11247.0641 YYZZ= -10383.8126 XXYZ= -749.9479 YYXZ= -118.0765 ZZXY= 478.3982 N-N= 5.421419801114D+03 E-N=-2.133006195718D+04 KE= 1.740185470041D+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) 0.00192 2.15743 0.76982 0.71964 4 C(13) -0.00908 -10.20442 -3.64119 -3.40383 5 Cd(111 0.00000 0.00000 0.00000 0.00000 6 C(13) 0.01566 17.60176 6.28075 5.87132 7 Cd(111 0.00000 0.00001 0.00000 0.00000 8 C(13) 0.00515 5.78665 2.06482 1.93022 9 Cd(111 0.00000 0.00001 0.00000 0.00000 10 O(17) 0.00073 -0.44369 -0.15832 -0.14800 11 H(1) -0.00003 -0.14785 -0.05276 -0.04932 13 O(17) -0.00052 0.31252 0.11151 0.10424 15 O(17) 0.00021 -0.12643 -0.04511 -0.04217 17 O(17) 0.00152 -0.92102 -0.32864 -0.30722 19 H(1) 0.00002 0.09607 0.03428 0.03205 21 H(1) 0.00008 0.35495 0.12665 0.11840 22 Cd(111 0.00000 0.00000 0.00000 0.00000 23 S(33) 0.00000 -0.00068 -0.00024 -0.00023 24 Cd(111 0.00000 0.00000 0.00000 0.00000 26 H(1) 0.00139 6.22929 2.22276 2.07787 29 H(1) 0.00004 0.19695 0.07028 0.06570 31 Cd(111 0.00000 0.00000 0.00000 0.00000 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 39 Cd(111 0.00000 0.00000 0.00000 0.00000 41 Cd(111 0.00000 0.00000 0.00000 0.00000 43 Cd(111 0.00000 0.00000 0.00000 0.00000 46 Cd(111 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004388 -0.004409 0.000021 2 Atom 0.006757 -0.003798 -0.002959 3 Atom -0.001392 -0.002642 0.004034 4 Atom -0.005474 -0.004436 0.009911 5 Atom -0.000397 0.000301 0.000096 6 Atom -0.001407 -0.004652 0.006058 7 Atom 0.000784 -0.000797 0.000013 8 Atom 0.001356 0.001077 -0.002433 9 Atom -0.003589 -0.004365 0.007953 10 Atom 0.001570 0.003957 -0.005527 11 Atom 0.001260 -0.002535 0.001275 12 Atom -0.000248 0.000816 -0.000568 13 Atom -0.000886 0.001054 -0.000168 14 Atom 0.001954 -0.001315 -0.000640 15 Atom 0.003599 -0.002837 -0.000763 16 Atom -0.039415 -0.039241 0.078656 17 Atom 0.001393 -0.000524 -0.000869 18 Atom 0.000128 0.000040 -0.000168 19 Atom 0.002030 -0.001160 -0.000870 20 Atom -0.000575 0.000645 -0.000070 21 Atom 0.000475 -0.000175 -0.000300 22 Atom -0.001310 0.002108 -0.000797 23 Atom -0.072199 -0.070513 0.142712 24 Atom 0.000304 0.000104 -0.000407 25 Atom 0.000154 0.000021 -0.000175 26 Atom -0.000973 0.002853 -0.001881 27 Atom 0.000536 -0.000353 -0.000183 28 Atom 0.004220 -0.004063 -0.000157 29 Atom -0.002044 0.000413 0.001631 30 Atom -0.001082 0.001507 -0.000425 31 Atom 0.000990 -0.000571 -0.000419 32 Atom 0.000662 0.000158 -0.000821 33 Atom -0.004481 0.005524 -0.001043 34 Atom 0.002836 -0.001882 -0.000954 35 Atom 0.000285 -0.000168 -0.000117 36 Atom -0.000461 0.000658 -0.000197 37 Atom 0.000439 -0.000187 -0.000252 38 Atom -0.000415 0.001147 -0.000732 39 Atom 0.000235 -0.000097 -0.000138 40 Atom 0.000151 -0.000073 -0.000078 41 Atom -0.000142 0.000378 -0.000235 42 Atom -0.000259 0.000385 -0.000126 43 Atom -0.000332 0.000444 -0.000112 44 Atom -0.001314 0.002074 -0.000760 45 Atom -0.000191 0.000337 -0.000146 46 Atom -0.000446 0.000740 -0.000293 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.006924 -0.001147 -0.000259 2 Atom -0.002094 0.000096 0.000229 3 Atom 0.000322 0.002987 0.000762 4 Atom 0.003649 0.002347 -0.001005 5 Atom 0.000755 0.000686 0.000703 6 Atom -0.006176 0.010650 -0.008270 7 Atom -0.000524 0.000906 -0.000079 8 Atom -0.004708 0.002518 -0.002264 9 Atom -0.000487 -0.001778 -0.001628 10 Atom -0.010185 0.000961 -0.000917 11 Atom -0.000813 0.005046 0.000132 12 Atom 0.001299 -0.000114 -0.000240 13 Atom 0.009430 -0.005354 0.003908 14 Atom -0.000282 -0.000189 0.000072 15 Atom 0.002221 0.000074 0.001122 16 Atom 0.002591 0.017414 0.017007 17 Atom -0.001656 -0.000651 0.000142 18 Atom 0.000424 0.000240 0.000214 19 Atom 0.000759 0.000315 0.000123 20 Atom 0.000078 0.000041 0.000733 21 Atom -0.000735 0.000311 -0.000223 22 Atom 0.000174 0.000090 0.000369 23 Atom 0.001788 0.007807 0.021411 24 Atom 0.000764 0.000046 0.000058 25 Atom -0.000714 0.000491 -0.000424 26 Atom -0.006208 0.000369 -0.001304 27 Atom 0.000003 0.000305 0.000011 28 Atom -0.001861 -0.005852 0.001431 29 Atom -0.001721 0.001212 -0.004998 30 Atom 0.002004 -0.001269 -0.002654 31 Atom 0.000133 0.000048 0.000006 32 Atom -0.001887 0.000362 -0.000127 33 Atom 0.001530 0.000089 -0.002109 34 Atom -0.004051 -0.001198 0.001144 35 Atom 0.000205 0.000193 0.000075 36 Atom -0.000208 -0.000417 0.000765 37 Atom 0.000344 -0.000067 -0.000026 38 Atom -0.001171 -0.000067 0.000281 39 Atom 0.000167 0.000031 0.000014 40 Atom 0.000104 0.000073 0.000029 41 Atom -0.000502 -0.000145 0.000219 42 Atom -0.000231 -0.000178 0.000041 43 Atom -0.000415 0.000179 -0.000652 44 Atom -0.000899 0.000025 -0.000196 45 Atom -0.000199 -0.000010 -0.000181 46 Atom -0.000244 0.000045 -0.000258 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0082 0.935 0.334 0.312 -0.4836 0.8744 -0.0399 1 Cd(111 Bbb -0.0001 0.014 0.005 0.005 0.0988 0.0998 0.9901 Bcc 0.0083 -0.948 -0.338 -0.316 0.8697 0.4748 -0.1346 Baa -0.0042 -0.570 -0.203 -0.190 0.1853 0.9649 -0.1859 2 C(13) Bbb -0.0029 -0.391 -0.139 -0.130 0.0300 0.1836 0.9825 Bcc 0.0072 0.960 0.343 0.320 0.9822 -0.1877 0.0051 Baa -0.0090 -1.202 -0.429 -0.401 0.7575 -0.6401 -0.1283 4 C(13) Bbb -0.0013 -0.177 -0.063 -0.059 0.6377 0.7676 -0.0646 Bcc 0.0103 1.379 0.492 0.460 0.1399 -0.0329 0.9896 Baa -0.0010 0.109 0.039 0.036 0.8762 -0.3301 -0.3510 5 Cd(111 Bbb -0.0005 0.058 0.021 0.019 0.0406 -0.6753 0.7365 Bcc 0.0015 -0.167 -0.059 -0.056 0.4802 0.6596 0.5783 Baa -0.0094 -1.264 -0.451 -0.421 0.5795 0.8141 0.0363 6 C(13) Bbb -0.0088 -1.187 -0.423 -0.396 -0.6186 0.4105 0.6700 Bcc 0.0183 2.450 0.874 0.817 0.5305 -0.4107 0.7415 Baa -0.0010 0.115 0.041 0.038 0.3981 0.8720 -0.2848 7 Cd(111 Bbb -0.0005 0.054 0.019 0.018 -0.3947 0.4431 0.8049 Bcc 0.0015 -0.169 -0.060 -0.056 0.8281 -0.2080 0.5206 Baa -0.0037 -0.497 -0.177 -0.166 -0.5567 -0.1626 0.8146 8 C(13) Bbb -0.0034 -0.459 -0.164 -0.153 0.4782 0.7391 0.4744 Bcc 0.0071 0.956 0.341 0.319 0.6792 -0.6537 0.3337 Baa -0.0050 0.568 0.203 0.190 0.5115 0.8411 0.1759 9 Cd(111 Bbb -0.0034 0.387 0.138 0.129 0.8477 -0.5274 0.0571 Bcc 0.0084 -0.955 -0.341 -0.319 -0.1408 -0.1199 0.9828 Baa -0.0075 0.543 0.194 0.181 0.7484 0.6608 -0.0572 10 O(17) Bbb -0.0056 0.406 0.145 0.136 -0.0042 0.0909 0.9958 Bcc 0.0131 -0.949 -0.339 -0.316 -0.6633 0.7450 -0.0708 Baa -0.0041 -2.173 -0.776 -0.725 0.6607 0.4031 -0.6333 11 H(1) Bbb -0.0023 -1.209 -0.431 -0.403 -0.2494 0.9135 0.3214 Bcc 0.0063 3.383 1.207 1.128 0.7081 -0.0544 0.7041 Baa -0.0128 0.929 0.331 0.310 0.6677 -0.5835 0.4623 13 O(17) Bbb 0.0032 -0.232 -0.083 -0.077 -0.2788 0.3798 0.8821 Bcc 0.0096 -0.697 -0.249 -0.232 0.6902 0.7179 -0.0909 Baa -0.0039 0.281 0.100 0.094 -0.2666 0.9090 -0.3204 15 O(17) Bbb -0.0004 0.032 0.011 0.011 -0.1724 0.2821 0.9438 Bcc 0.0043 -0.313 -0.112 -0.104 0.9482 0.3069 0.0815 Baa -0.0015 0.112 0.040 0.037 0.5173 0.7895 0.3302 17 O(17) Bbb -0.0009 0.067 0.024 0.022 -0.0114 -0.3795 0.9251 Bcc 0.0025 -0.179 -0.064 -0.060 0.8557 -0.4823 -0.1873 Baa -0.0013 -0.713 -0.254 -0.238 -0.2081 0.9713 -0.1150 19 H(1) Bbb -0.0009 -0.480 -0.171 -0.160 -0.1291 0.0892 0.9876 Bcc 0.0022 1.194 0.426 0.398 0.9696 0.2204 0.1068 Baa -0.0007 -0.349 -0.125 -0.117 0.5312 0.8446 0.0668 21 H(1) Bbb -0.0004 -0.217 -0.077 -0.072 -0.2635 0.0898 0.9605 Bcc 0.0011 0.566 0.202 0.189 0.8052 -0.5278 0.2703 Baa -0.0013 0.151 0.054 0.050 0.9891 -0.0348 -0.1431 22 Cd(111 Bbb -0.0008 0.095 0.034 0.032 0.1374 -0.1314 0.9818 Bcc 0.0022 -0.246 -0.088 -0.082 0.0529 0.9907 0.1252 Baa -0.0736 -3.016 -1.076 -1.006 -0.6796 0.7320 -0.0479 23 S(33) Bbb -0.0716 -2.934 -1.047 -0.979 0.7327 0.6740 -0.0940 Bcc 0.1451 5.950 2.123 1.985 0.0365 0.0990 0.9944 Baa -0.0006 0.065 0.023 0.022 -0.6542 0.7515 -0.0847 24 Cd(111 Bbb -0.0004 0.047 0.017 0.016 -0.0950 0.0294 0.9950 Bcc 0.0010 -0.111 -0.040 -0.037 0.7503 0.6590 0.0522 Baa -0.0056 -2.998 -1.070 -1.000 0.7900 0.5990 0.1310 26 H(1) Bbb -0.0020 -1.060 -0.378 -0.354 -0.1843 0.0283 0.9825 Bcc 0.0076 4.058 1.448 1.354 -0.5848 0.8002 -0.1327 Baa -0.0042 -2.215 -0.791 -0.739 0.2746 0.7552 0.5952 29 H(1) Bbb -0.0024 -1.278 -0.456 -0.426 0.9330 -0.0596 -0.3548 Bcc 0.0065 3.493 1.246 1.165 0.2325 -0.6527 0.7210 Baa -0.0006 0.066 0.024 0.022 -0.0838 0.9964 -0.0107 31 Cd(111 Bbb -0.0004 0.048 0.017 0.016 -0.0349 0.0078 0.9994 Bcc 0.0010 -0.114 -0.041 -0.038 0.9959 0.0841 0.0341 Baa -0.0015 0.173 0.062 0.058 0.6586 0.7231 -0.2080 32 Cd(111 Bbb -0.0008 0.094 0.034 0.031 0.0548 0.2296 0.9717 Bcc 0.0024 -0.268 -0.095 -0.089 0.7505 -0.6514 0.1116 Baa -0.0048 0.541 0.193 0.180 0.9781 -0.1702 -0.1201 33 Cd(111 Bbb -0.0016 0.179 0.064 0.060 0.1606 0.2491 0.9551 Bcc 0.0063 -0.720 -0.257 -0.240 0.1326 0.9534 -0.2710 Baa -0.0043 0.484 0.173 0.162 0.4750 0.8705 -0.1290 34 Cd(111 Bbb -0.0013 0.148 0.053 0.049 0.2725 -0.0061 0.9621 Bcc 0.0056 -0.632 -0.226 -0.211 0.8367 -0.4922 -0.2401 Baa -0.0002 0.028 0.010 0.009 -0.3559 0.9345 -0.0112 35 Cd(111 Bbb -0.0002 0.022 0.008 0.007 -0.3285 -0.1139 0.9376 Bcc 0.0004 -0.050 -0.018 -0.017 0.8749 0.3374 0.3475 Baa -0.0009 0.097 0.035 0.032 0.6254 -0.2824 0.7274 36 Cd(111 Bbb -0.0003 0.040 0.014 0.013 0.7446 0.4949 -0.4480 Bcc 0.0012 -0.136 -0.049 -0.046 -0.2335 0.8218 0.5198 Baa -0.0002 0.019 0.007 0.006 -0.3813 0.9235 -0.0413 39 Cd(111 Bbb -0.0001 0.016 0.006 0.005 -0.0853 0.0094 0.9963 Bcc 0.0003 -0.035 -0.012 -0.012 0.9205 0.3834 0.0752 Baa -0.0004 0.051 0.018 0.017 0.8605 0.5050 0.0668 41 Cd(111 Bbb -0.0003 0.035 0.012 0.012 0.0746 -0.2546 0.9642 Bcc 0.0008 -0.086 -0.031 -0.029 -0.5039 0.8247 0.2567 Baa -0.0006 0.067 0.024 0.022 0.5282 0.5932 0.6075 43 Cd(111 Bbb -0.0004 0.049 0.017 0.016 0.7894 -0.0794 -0.6087 Bcc 0.0010 -0.116 -0.041 -0.039 -0.3128 0.8011 -0.5103 Baa -0.0005 0.056 0.020 0.019 0.9787 0.2017 0.0379 46 Cd(111 Bbb -0.0004 0.040 0.014 0.013 -0.0813 0.2115 0.9740 Bcc 0.0008 -0.096 -0.034 -0.032 -0.1884 0.9563 -0.2234 --------------------------------------------------------------------------------- 1|1|UNPC-FSTI|FOpt|UB3LYP|LANL2DZ|C4H5Cd16O4S1Se16(2)|FSTI46|31-Oct-20 11|0||# opt b3lyp/lanl2dz geom=connectivity||cdse16 msa OPT||0,2|Cd,-4 .0501560357,1.9081369966,-4.0448073237|C,-5.2846653578,-1.8997349565,- 7.0331018456|Se,-4.7861279255,-0.8632320224,1.4286300654|C,-4.44774676 37,-0.6421949941,-7.0857094593|Cd,-2.230242133,-0.3888322405,0.6979217 854|C,-4.1574230009,-0.1319271705,-8.5089682313|Cd,-5.9492657334,1.556 5314557,1.1251134726|C,-3.2752444038,-1.048833692,-9.3417462773|Cd,-5. 8186636546,-2.4149721145,-0.5682823542|O,-2.6400838234,-0.7130692293,- 10.3465816138|H,-5.0950222487,0.0206682727,-9.056468039|Se,-1.36489937 41,1.6695039855,-3.7075958534|O,-5.2304171135,-2.7744041384,-6.1295413 291|Se,-5.631066415,3.9664582799,-3.194928109|O,-6.187773547,-2.011264 8918,-8.0429213309|Se,-5.267637506,-0.575377192,-3.2715413216|O,-3.262 0663375,-2.351098161,-8.8556721787|Se,-0.7941255277,1.8717830494,1.086 0466674|H,-6.7307367288,-2.8293393921,-7.9711973073|Se,-0.7292367097,- 2.1348394099,-0.6995359369|H,-2.6640418702,-2.9287232288,-9.3821826159 |Cd,-1.1007179981,-0.9484235092,-3.0805915842|S,-5.4498584956,0.714423 479,-6.1468215247|Cd,-1.0540899184,2.9737045166,-1.3548461762|Se,-8.44 93133895,1.9623545735,0.1988803765|H,-3.5226784892,-0.8320486089,-6.53 96211496|Se,-4.8370658612,3.9784836498,1.5914140072|Se,-4.6017724574,- 4.4701018392,-1.8990857103|H,-3.6551882946,0.8391762244,-8.4581527454| Se,-8.5144321074,-2.4745632916,-1.1202870594|Cd,-4.3053764532,4.684738 6524,-0.9486840105|Cd,-7.7832743352,2.5975729348,-2.3338556522|Cd,-8.0 208184632,-0.8597469815,-3.1922226995|Cd,-4.081709079,-3.0176878729,-4 .121594491|Cd,-2.2304189506,3.779281182,2.4561063088|Cd,-1.9647042534, -4.5683007172,-1.1629070973|Se,-1.7909014832,5.6279047622,-1.637071471 8|Se,-1.5543058023,-2.6394759885,-5.2174229282|Cd,-1.0759797003,6.4058 31742,0.7821889693|Se,-0.9731401662,5.9893187383,3.293814214|Cd,-0.493 7695958,-4.8016226588,-4.131033918|Se,-0.349345974,-6.4500581856,-2.19 84103141|Cd,-9.9074966556,-0.3852607213,-0.0025336418|Se,-9.3365197052 ,1.2762603519,-4.2512262553|Se,-12.5054913559,-0.0311534455,-0.5629366 941|Cd,-11.4439888054,0.8821538273,-2.6910295959||Version=IA32W-G09Rev B.01|State=2-A|HF=-1384.4152333|S2=0.754367|S2-1=0.|S2A=0.750012|RMSD= 6.871e-009|RMSF=9.699e-006|Dipole=-0.4140216,-0.1166757,-3.0794897|Qua drupole=-9.5315322,-2.4412766,11.9728088,2.876826,8.6478652,14.131395| PG=C01 [X(C4H5Cd16O4S1Se16)]||@ "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 3 days 23 hours 33 minutes 23.0 seconds. File lengths (MBytes): RWF= 283 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 31 11:34:20 2011.