Entering Gaussian System, Link 0=g16 Input=GEKCAA-Re.gjf Output=GEKCAA-Re.log Initial command: /rds/easybuild/noarch/apps/software/Gaussian/16.C.01-AVX2/g16/l1.exe "/rds/general/user/rzepa/ephemeral/1801612.pbs-7/Gau-581107.inp" -scrdir="/rds/general/user/rzepa/ephemeral/1801612.pbs-7/" Entering Link 1 = /rds/easybuild/noarch/apps/software/Gaussian/16.C.01-AVX2/g16/l1.exe PID= 581108. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Feb-2026 ****************************************** %Chk=checkpoint.chk %NProcShared=128 Will use up to 128 processors via shared memory. %Mem=460800MB -------------------------------------------------------------- # opt freq scrf=(cpcm,solvent=dichloromethane) def2tzvpp mn15l -------------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=2,25=1,30=1,70=2101,71=1,72=9,74=-72/1,2,3; 4//1; 5/5=2,38=5,53=9/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=44,7=202,11=2,25=1,30=1,70=2105,71=1,72=9,74=-72/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=9/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ GEKCAA ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Re 1.12 -2.1065 10.8427 S 1.6158 0.1014 10.8487 S 3.6961 0.3589 11.3095 S 4.504 -0.9798 10.0803 S 3.2592 -2.7041 10.4487 O 0.7561 -2.5449 12.4475 C 0.6446 -2.6009 8.546 C 0.4077 -3.7665 9.3958 C -0.7159 -3.4159 10.2384 C -1.048 -2.0755 9.9928 C -0.2342 -1.5728 8.9277 C 1.623 -2.5787 7.4177 C 1.0347 -5.1059 9.2159 C -1.3763 -4.3149 11.2366 C -2.167 -1.2874 10.6068 C -0.384 -0.2403 8.27 H 2.2579 -3.2754 7.5368 H 2.0708 -1.7424 7.4019 H 1.1628 -2.7074 6.5958 H 1.9238 -4.9967 8.9022 H 0.5328 -5.6058 8.5837 H 1.0433 -5.5627 10.0475 H -1.3658 -3.9012 12.0889 H -0.9084 -5.139 11.2743 H -2.2754 -4.4736 10.9703 H -1.9261 -0.3704 10.6396 H -2.3311 -1.6061 11.4858 H -2.9512 -1.3925 10.0803 H 0.3628 -0.0811 7.7046 H -0.4293 0.4362 8.935 H -1.1812 -0.2309 7.7533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2629 estimate D2E/DX2 ! ! R2 R(1,5) 2.2558 estimate D2E/DX2 ! ! R3 R(1,6) 1.7029 estimate D2E/DX2 ! ! R4 R(1,7) 2.3969 estimate D2E/DX2 ! ! R5 R(1,8) 2.3144 estimate D2E/DX2 ! ! R6 R(1,9) 2.3346 estimate D2E/DX2 ! ! R7 R(1,10) 2.3288 estimate D2E/DX2 ! ! R8 R(1,11) 2.4054 estimate D2E/DX2 ! ! R9 R(2,3) 2.1462 estimate D2E/DX2 ! ! R10 R(3,4) 1.9889 estimate D2E/DX2 ! ! R11 R(4,5) 2.1583 estimate D2E/DX2 ! ! R12 R(7,8) 1.4618 estimate D2E/DX2 ! ! R13 R(7,11) 1.4053 estimate D2E/DX2 ! ! R14 R(7,12) 1.4936 estimate D2E/DX2 ! ! R15 R(8,9) 1.4475 estimate D2E/DX2 ! ! R16 R(8,13) 1.4898 estimate D2E/DX2 ! ! R17 R(9,10) 1.4026 estimate D2E/DX2 ! ! R18 R(9,14) 1.4969 estimate D2E/DX2 ! ! R19 R(10,11) 1.4316 estimate D2E/DX2 ! ! R20 R(10,15) 1.5001 estimate D2E/DX2 ! ! R21 R(11,16) 1.4935 estimate D2E/DX2 ! ! R22 R(12,17) 0.9501 estimate D2E/DX2 ! ! R23 R(12,18) 0.9488 estimate D2E/DX2 ! ! R24 R(12,19) 0.9507 estimate D2E/DX2 ! ! R25 R(13,20) 0.9491 estimate D2E/DX2 ! ! R26 R(13,21) 0.9495 estimate D2E/DX2 ! ! R27 R(13,22) 0.9488 estimate D2E/DX2 ! ! R28 R(14,23) 0.9475 estimate D2E/DX2 ! ! R29 R(14,24) 0.9484 estimate D2E/DX2 ! ! R30 R(14,25) 0.951 estimate D2E/DX2 ! ! R31 R(15,26) 0.9487 estimate D2E/DX2 ! ! R32 R(15,27) 0.9493 estimate D2E/DX2 ! ! R33 R(15,28) 0.9504 estimate D2E/DX2 ! ! R34 R(16,29) 0.9501 estimate D2E/DX2 ! ! R35 R(16,30) 0.9497 estimate D2E/DX2 ! ! R36 R(16,31) 0.9501 estimate D2E/DX2 ! ! A1 A(2,1,5) 92.933 estimate D2E/DX2 ! ! A2 A(2,1,6) 107.1876 estimate D2E/DX2 ! ! A3 A(2,1,7) 104.3147 estimate D2E/DX2 ! ! A4 A(2,1,8) 140.2557 estimate D2E/DX2 ! ! A5 A(2,1,9) 136.0734 estimate D2E/DX2 ! ! A6 A(2,1,10) 101.0665 estimate D2E/DX2 ! ! A7 A(2,1,11) 84.7775 estimate D2E/DX2 ! ! A8 A(5,1,6) 107.4001 estimate D2E/DX2 ! ! A9 A(5,1,7) 88.0564 estimate D2E/DX2 ! ! A10 A(5,1,8) 89.5792 estimate D2E/DX2 ! ! A11 A(5,1,9) 123.5014 estimate D2E/DX2 ! ! A12 A(5,1,10) 145.3467 estimate D2E/DX2 ! ! A13 A(5,1,11) 116.9759 estimate D2E/DX2 ! ! A14 A(6,1,7) 143.8507 estimate D2E/DX2 ! ! A15 A(6,1,8) 109.7995 estimate D2E/DX2 ! ! A16 A(6,1,9) 86.072 estimate D2E/DX2 ! ! A17 A(6,1,10) 98.5348 estimate D2E/DX2 ! ! A18 A(6,1,11) 133.398 estimate D2E/DX2 ! ! A19 A(7,1,9) 58.689 estimate D2E/DX2 ! ! A20 A(7,1,10) 57.8879 estimate D2E/DX2 ! ! A21 A(8,1,10) 59.6609 estimate D2E/DX2 ! ! A22 A(8,1,11) 59.2133 estimate D2E/DX2 ! ! A23 A(9,1,11) 58.3748 estimate D2E/DX2 ! ! A24 A(1,2,3) 109.2689 estimate D2E/DX2 ! ! A25 A(2,3,4) 100.386 estimate D2E/DX2 ! ! A26 A(3,4,5) 101.4179 estimate D2E/DX2 ! ! A27 A(1,5,4) 111.4138 estimate D2E/DX2 ! ! A28 A(1,7,12) 126.2173 estimate D2E/DX2 ! ! A29 A(8,7,11) 108.9106 estimate D2E/DX2 ! ! A30 A(8,7,12) 123.8599 estimate D2E/DX2 ! ! A31 A(11,7,12) 127.1524 estimate D2E/DX2 ! ! A32 A(1,8,13) 126.2141 estimate D2E/DX2 ! ! A33 A(7,8,9) 105.7271 estimate D2E/DX2 ! ! A34 A(7,8,13) 125.3428 estimate D2E/DX2 ! ! A35 A(9,8,13) 127.9319 estimate D2E/DX2 ! ! A36 A(1,9,14) 120.742 estimate D2E/DX2 ! ! A37 A(8,9,10) 108.2597 estimate D2E/DX2 ! ! A38 A(8,9,14) 125.8135 estimate D2E/DX2 ! ! A39 A(10,9,14) 125.8911 estimate D2E/DX2 ! ! A40 A(1,10,15) 123.5081 estimate D2E/DX2 ! ! A41 A(9,10,11) 109.3452 estimate D2E/DX2 ! ! A42 A(9,10,15) 127.3747 estimate D2E/DX2 ! ! A43 A(11,10,15) 122.9627 estimate D2E/DX2 ! ! A44 A(1,11,16) 127.2301 estimate D2E/DX2 ! ! A45 A(7,11,10) 107.4975 estimate D2E/DX2 ! ! A46 A(7,11,16) 126.5707 estimate D2E/DX2 ! ! A47 A(10,11,16) 125.7265 estimate D2E/DX2 ! ! A48 A(7,12,17) 109.3994 estimate D2E/DX2 ! ! A49 A(7,12,18) 109.5639 estimate D2E/DX2 ! ! A50 A(7,12,19) 109.5099 estimate D2E/DX2 ! ! A51 A(17,12,18) 109.4544 estimate D2E/DX2 ! ! A52 A(17,12,19) 109.4251 estimate D2E/DX2 ! ! A53 A(18,12,19) 109.4746 estimate D2E/DX2 ! ! A54 A(8,13,20) 109.3125 estimate D2E/DX2 ! ! A55 A(8,13,21) 109.3469 estimate D2E/DX2 ! ! A56 A(8,13,22) 109.3179 estimate D2E/DX2 ! ! A57 A(20,13,21) 109.6144 estimate D2E/DX2 ! ! A58 A(20,13,22) 109.6684 estimate D2E/DX2 ! ! A59 A(21,13,22) 109.5659 estimate D2E/DX2 ! ! A60 A(9,14,23) 109.4354 estimate D2E/DX2 ! ! A61 A(9,14,24) 109.3115 estimate D2E/DX2 ! ! A62 A(9,14,25) 109.3038 estimate D2E/DX2 ! ! A63 A(23,14,24) 109.7662 estimate D2E/DX2 ! ! A64 A(23,14,25) 109.5863 estimate D2E/DX2 ! ! A65 A(24,14,25) 109.4229 estimate D2E/DX2 ! ! A66 A(10,15,26) 109.4239 estimate D2E/DX2 ! ! A67 A(10,15,27) 109.3645 estimate D2E/DX2 ! ! A68 A(10,15,28) 109.3095 estimate D2E/DX2 ! ! A69 A(26,15,27) 109.6575 estimate D2E/DX2 ! ! A70 A(26,15,28) 109.6077 estimate D2E/DX2 ! ! A71 A(27,15,28) 109.4635 estimate D2E/DX2 ! ! A72 A(11,16,29) 109.4336 estimate D2E/DX2 ! ! A73 A(11,16,30) 109.388 estimate D2E/DX2 ! ! A74 A(11,16,31) 109.4203 estimate D2E/DX2 ! ! A75 A(29,16,30) 109.5619 estimate D2E/DX2 ! ! A76 A(29,16,31) 109.5266 estimate D2E/DX2 ! ! A77 A(30,16,31) 109.4968 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -23.1566 estimate D2E/DX2 ! ! D2 D(6,1,2,3) 86.0685 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -111.8975 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -116.0291 estimate D2E/DX2 ! ! D5 D(9,1,2,3) -171.3537 estimate D2E/DX2 ! ! D6 D(10,1,2,3) -171.2937 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -139.9915 estimate D2E/DX2 ! ! D8 D(2,1,5,4) -6.3319 estimate D2E/DX2 ! ! D9 D(6,1,5,4) -115.3662 estimate D2E/DX2 ! ! D10 D(7,1,5,4) 97.9077 estimate D2E/DX2 ! ! D11 D(8,1,5,4) 133.9824 estimate D2E/DX2 ! ! D12 D(9,1,5,4) 147.6641 estimate D2E/DX2 ! ! D13 D(10,1,5,4) 108.0073 estimate D2E/DX2 ! ! D14 D(11,1,5,4) 79.2984 estimate D2E/DX2 ! ! D15 D(2,1,7,12) 67.2655 estimate D2E/DX2 ! ! D16 D(5,1,7,12) -25.2666 estimate D2E/DX2 ! ! D17 D(6,1,7,12) -142.7043 estimate D2E/DX2 ! ! D18 D(9,1,7,12) -157.1073 estimate D2E/DX2 ! ! D19 D(10,1,7,12) 161.4941 estimate D2E/DX2 ! ! D20 D(2,1,8,13) 129.9215 estimate D2E/DX2 ! ! D21 D(5,1,8,13) 35.8387 estimate D2E/DX2 ! ! D22 D(6,1,8,13) -72.534 estimate D2E/DX2 ! ! D23 D(10,1,8,13) -160.9329 estimate D2E/DX2 ! ! D24 D(11,1,8,13) 158.0075 estimate D2E/DX2 ! ! D25 D(2,1,9,14) -121.6318 estimate D2E/DX2 ! ! D26 D(5,1,9,14) 97.5042 estimate D2E/DX2 ! ! D27 D(6,1,9,14) -10.7971 estimate D2E/DX2 ! ! D28 D(7,1,9,14) 160.7455 estimate D2E/DX2 ! ! D29 D(11,1,9,14) -159.1256 estimate D2E/DX2 ! ! D30 D(2,1,10,15) -56.1161 estimate D2E/DX2 ! ! D31 D(5,1,10,15) -168.1184 estimate D2E/DX2 ! ! D32 D(6,1,10,15) 53.385 estimate D2E/DX2 ! ! D33 D(7,1,10,15) -156.1767 estimate D2E/DX2 ! ! D34 D(8,1,10,15) 161.3865 estimate D2E/DX2 ! ! D35 D(2,1,11,16) 2.2435 estimate D2E/DX2 ! ! D36 D(5,1,11,16) -88.3942 estimate D2E/DX2 ! ! D37 D(6,1,11,16) 111.0249 estimate D2E/DX2 ! ! D38 D(8,1,11,16) -160.1628 estimate D2E/DX2 ! ! D39 D(9,1,11,16) 157.1548 estimate D2E/DX2 ! ! D40 D(1,2,3,4) 47.369 estimate D2E/DX2 ! ! D41 D(2,3,4,5) -47.2946 estimate D2E/DX2 ! ! D42 D(3,4,5,1) 35.4101 estimate D2E/DX2 ! ! D43 D(11,7,8,9) 3.8775 estimate D2E/DX2 ! ! D44 D(11,7,8,13) 173.1792 estimate D2E/DX2 ! ! D45 D(12,7,8,9) -173.1291 estimate D2E/DX2 ! ! D46 D(12,7,8,13) -3.8273 estimate D2E/DX2 ! ! D47 D(8,7,11,10) -1.1359 estimate D2E/DX2 ! ! D48 D(8,7,11,16) -176.1435 estimate D2E/DX2 ! ! D49 D(12,7,11,10) 175.7452 estimate D2E/DX2 ! ! D50 D(12,7,11,16) 0.7376 estimate D2E/DX2 ! ! D51 D(1,7,12,17) 66.9743 estimate D2E/DX2 ! ! D52 D(1,7,12,18) -53.0177 estimate D2E/DX2 ! ! D53 D(1,7,12,19) -173.1025 estimate D2E/DX2 ! ! D54 D(8,7,12,17) -20.3552 estimate D2E/DX2 ! ! D55 D(8,7,12,18) -140.3473 estimate D2E/DX2 ! ! D56 D(8,7,12,19) 99.5679 estimate D2E/DX2 ! ! D57 D(11,7,12,17) 163.1984 estimate D2E/DX2 ! ! D58 D(11,7,12,18) 43.2064 estimate D2E/DX2 ! ! D59 D(11,7,12,19) -76.8784 estimate D2E/DX2 ! ! D60 D(7,8,9,10) -5.1841 estimate D2E/DX2 ! ! D61 D(7,8,9,14) 176.8912 estimate D2E/DX2 ! ! D62 D(13,8,9,10) -174.1156 estimate D2E/DX2 ! ! D63 D(13,8,9,14) 7.9597 estimate D2E/DX2 ! ! D64 D(1,8,13,20) -61.8186 estimate D2E/DX2 ! ! D65 D(1,8,13,21) 178.1789 estimate D2E/DX2 ! ! D66 D(1,8,13,22) 58.2323 estimate D2E/DX2 ! ! D67 D(7,8,13,20) 35.4626 estimate D2E/DX2 ! ! D68 D(7,8,13,21) -84.5399 estimate D2E/DX2 ! ! D69 D(7,8,13,22) 155.5135 estimate D2E/DX2 ! ! D70 D(9,8,13,20) -157.6313 estimate D2E/DX2 ! ! D71 D(9,8,13,21) 82.3662 estimate D2E/DX2 ! ! D72 D(9,8,13,22) -37.5803 estimate D2E/DX2 ! ! D73 D(8,9,10,11) 4.6585 estimate D2E/DX2 ! ! D74 D(8,9,10,15) 178.2816 estimate D2E/DX2 ! ! D75 D(14,9,10,11) -177.4188 estimate D2E/DX2 ! ! D76 D(14,9,10,15) -3.7957 estimate D2E/DX2 ! ! D77 D(1,9,14,23) 35.898 estimate D2E/DX2 ! ! D78 D(1,9,14,24) -84.3434 estimate D2E/DX2 ! ! D79 D(1,9,14,25) 155.9146 estimate D2E/DX2 ! ! D80 D(8,9,14,23) 123.8605 estimate D2E/DX2 ! ! D81 D(8,9,14,24) 3.619 estimate D2E/DX2 ! ! D82 D(8,9,14,25) -116.1229 estimate D2E/DX2 ! ! D83 D(10,9,14,23) -53.7067 estimate D2E/DX2 ! ! D84 D(10,9,14,24) -173.9481 estimate D2E/DX2 ! ! D85 D(10,9,14,25) 66.3099 estimate D2E/DX2 ! ! D86 D(9,10,11,7) -2.1868 estimate D2E/DX2 ! ! D87 D(9,10,11,16) 172.8743 estimate D2E/DX2 ! ! D88 D(15,10,11,7) -176.1483 estimate D2E/DX2 ! ! D89 D(15,10,11,16) -1.0871 estimate D2E/DX2 ! ! D90 D(1,10,15,26) 57.7393 estimate D2E/DX2 ! ! D91 D(1,10,15,27) -62.3944 estimate D2E/DX2 ! ! D92 D(1,10,15,28) 177.7786 estimate D2E/DX2 ! ! D93 D(9,10,15,26) 151.0326 estimate D2E/DX2 ! ! D94 D(9,10,15,27) 30.8988 estimate D2E/DX2 ! ! D95 D(9,10,15,28) -88.9282 estimate D2E/DX2 ! ! D96 D(11,10,15,26) -36.1426 estimate D2E/DX2 ! ! D97 D(11,10,15,27) -156.2764 estimate D2E/DX2 ! ! D98 D(11,10,15,28) 83.8967 estimate D2E/DX2 ! ! D99 D(1,11,16,29) 79.8074 estimate D2E/DX2 ! ! D100 D(1,11,16,30) -40.2297 estimate D2E/DX2 ! ! D101 D(1,11,16,31) -160.179 estimate D2E/DX2 ! ! D102 D(7,11,16,29) -15.7875 estimate D2E/DX2 ! ! D103 D(7,11,16,30) -135.8245 estimate D2E/DX2 ! ! D104 D(7,11,16,31) 104.2262 estimate D2E/DX2 ! ! D105 D(10,11,16,29) 170.0806 estimate D2E/DX2 ! ! D106 D(10,11,16,30) 50.0435 estimate D2E/DX2 ! ! D107 D(10,11,16,31) -69.9058 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 186 maximum allowed number of steps= 186. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.120000 -2.106500 10.842700 2 16 0 1.615800 0.101400 10.848700 3 16 0 3.696100 0.358900 11.309500 4 16 0 4.504000 -0.979800 10.080300 5 16 0 3.259200 -2.704100 10.448700 6 8 0 0.756100 -2.544900 12.447500 7 6 0 0.644600 -2.600900 8.546000 8 6 0 0.407700 -3.766500 9.395800 9 6 0 -0.715900 -3.415900 10.238400 10 6 0 -1.048000 -2.075500 9.992800 11 6 0 -0.234200 -1.572800 8.927700 12 6 0 1.623000 -2.578700 7.417700 13 6 0 1.034700 -5.105900 9.215900 14 6 0 -1.376300 -4.314900 11.236600 15 6 0 -2.167000 -1.287400 10.606800 16 6 0 -0.384000 -0.240300 8.270000 17 1 0 2.257900 -3.275400 7.536800 18 1 0 2.070800 -1.742400 7.401900 19 1 0 1.162800 -2.707400 6.595800 20 1 0 1.923800 -4.996700 8.902200 21 1 0 0.532800 -5.605800 8.583700 22 1 0 1.043300 -5.562700 10.047500 23 1 0 -1.365800 -3.901200 12.088900 24 1 0 -0.908400 -5.139000 11.274300 25 1 0 -2.275400 -4.473600 10.970300 26 1 0 -1.926100 -0.370400 10.639600 27 1 0 -2.331100 -1.606100 11.485800 28 1 0 -2.951200 -1.392500 10.080300 29 1 0 0.362800 -0.081100 7.704600 30 1 0 -0.429300 0.436200 8.935000 31 1 0 -1.181200 -0.230900 7.753300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.262891 0.000000 3 S 3.596163 2.146227 0.000000 4 S 3.647213 3.178228 1.988907 0.000000 5 S 2.255779 3.275911 3.211515 2.158346 0.000000 6 O 1.702939 3.209073 4.286105 4.701056 3.207188 7 C 2.396929 3.680772 5.070404 4.458364 3.235282 8 C 2.314409 4.304773 5.612018 5.001391 3.219991 9 C 2.334574 4.263882 5.904415 5.762546 4.043798 10 C 2.328844 3.545037 5.492403 5.659763 4.376637 11 C 2.405394 3.148918 4.985147 4.912298 3.974560 12 C 3.493795 4.353705 5.298429 4.236282 3.446714 13 C 3.413232 5.488141 6.428861 5.459664 3.498119 14 C 3.356144 5.348536 6.897751 6.858415 4.970244 15 C 3.395724 4.036937 6.130256 6.698810 5.610319 16 C 3.516177 3.281105 5.122970 5.264655 4.908151 17 H 3.686478 4.773233 5.432294 4.096845 3.131796 18 H 3.588272 3.935359 4.725082 3.698087 3.408834 19 H 4.289414 5.116808 6.167558 5.127374 4.386313 20 H 3.572799 5.465743 6.133400 4.917401 3.070988 21 H 4.206303 6.235002 7.281078 6.277748 4.396743 22 H 3.547329 5.749061 6.610245 5.742865 3.639061 23 H 3.309556 5.142844 6.661738 6.857376 5.051132 24 H 3.673791 5.832196 7.171441 6.929549 4.896861 25 H 4.141037 6.007233 7.689403 7.678477 5.833952 26 H 3.511982 3.579298 5.708746 6.483083 5.689458 27 H 3.545993 4.347352 6.341880 7.006160 5.790737 28 H 4.203061 4.866176 6.983189 7.466614 6.358072 29 H 3.810941 3.389496 4.929482 4.858101 4.774866 30 H 3.536237 2.820775 4.760583 5.258728 5.075215 31 H 4.284599 4.185109 6.064856 6.188480 5.753178 6 7 8 9 10 6 O 0.000000 7 C 3.903495 0.000000 8 C 3.305535 1.461816 0.000000 9 C 2.793841 2.319354 1.447540 0.000000 10 C 3.082315 2.287831 2.309752 1.402598 0.000000 11 C 3.783473 1.405338 2.333125 2.312355 1.431578 12 C 5.104072 1.493593 2.607816 3.758684 3.744141 13 C 4.132745 2.622207 1.489794 2.639357 3.758263 14 C 3.024286 3.776395 2.621439 1.496908 2.582582 15 C 3.676139 3.725221 3.773796 2.602292 1.500086 16 C 4.905356 2.589715 3.785274 3.750892 2.603247 17 H 5.186907 2.018953 2.668389 4.020183 4.289600 18 H 5.275464 2.019909 3.292191 4.314166 4.068247 19 H 5.868066 2.020681 3.087372 4.159329 4.102017 20 H 4.465870 2.739177 2.013850 3.354456 4.307483 21 H 4.934361 3.007215 2.014493 3.015451 4.116735 22 H 3.866471 3.344506 2.013712 2.782082 4.066582 23 H 2.543738 4.276053 3.227419 2.020454 2.797823 24 H 3.297926 4.037002 2.672946 2.019708 3.323667 25 H 3.884842 4.232096 3.190308 2.021496 2.865816 26 H 3.897583 3.995847 4.304318 3.301608 2.024049 27 H 3.367049 4.299633 4.066504 2.727683 2.023791 28 H 4.547058 4.091954 4.169727 3.019223 2.023936 29 H 5.359113 2.671471 4.055163 4.324885 3.347215 30 H 4.757078 3.244774 4.309941 4.076722 2.794703 31 H 5.580613 3.094967 4.209855 4.066504 2.904419 11 12 13 14 15 11 C 0.000000 12 C 2.596368 0.000000 13 C 3.765098 3.156954 0.000000 14 C 3.762250 5.156955 3.243737 0.000000 15 C 2.576149 5.118781 5.173628 3.191804 0.000000 16 C 1.493508 3.197277 5.155725 5.136900 3.120279 17 H 3.323253 0.950091 2.768813 5.289281 5.740800 18 H 2.769450 0.948774 3.959448 5.762393 5.332669 19 H 2.945621 0.950719 3.554453 5.528843 5.402970 20 H 4.047308 2.853234 0.949121 4.099382 5.779205 21 H 4.119674 3.422196 0.949463 3.514109 5.480003 22 H 4.336503 4.019472 0.948841 2.970762 5.375596 23 H 4.085970 5.701056 3.932916 0.947456 3.109742 24 H 4.321905 5.276029 2.830856 0.948416 4.106635 25 H 4.093086 5.604385 3.799274 0.951043 3.208700 26 H 2.690519 5.277626 5.763525 4.027129 0.948682 27 H 3.307865 5.755892 5.360005 2.882940 0.949284 28 H 2.956871 5.424004 5.515789 3.515361 0.950378 29 H 2.019295 2.812192 5.289999 5.781397 4.034577 30 H 2.018464 3.950159 5.739083 5.363499 2.964003 31 H 2.019089 3.672646 5.551129 5.371266 3.198508 16 17 18 19 20 16 C 0.000000 17 H 4.090116 0.000000 18 H 3.005985 1.550256 0.000000 19 H 3.358886 1.551563 1.550963 0.000000 20 H 5.324374 2.222344 3.586499 3.337588 0.000000 21 H 5.452295 3.082650 4.322957 3.570626 1.551556 22 H 5.790046 3.607022 4.759165 4.481211 1.551563 23 H 5.380531 5.851875 6.199888 6.163856 4.709209 24 H 5.770448 5.240932 5.950463 5.664884 3.697089 25 H 5.365617 5.811662 6.251591 5.837545 4.709984 26 H 2.830195 5.964248 5.323560 5.599571 6.264419 27 H 3.999747 6.280134 6.006125 6.110016 6.022901 28 H 3.345933 6.095033 5.702345 5.549387 6.176067 29 H 0.950122 3.717945 2.401835 2.960893 5.294723 30 H 0.949700 4.790823 3.653381 4.229522 5.920689 31 H 0.950050 4.598180 3.603279 3.600999 5.802917 21 22 23 24 25 21 H 0.000000 22 H 1.550864 0.000000 23 H 4.335524 3.568145 0.000000 24 H 3.087764 2.343863 1.550786 0.000000 25 H 3.855350 3.612682 1.551219 1.550439 0.000000 26 H 6.138593 6.010649 3.857584 4.917123 4.131298 27 H 5.711542 5.395365 2.561839 3.814471 2.914001 28 H 5.668330 5.774745 3.583510 4.431132 3.277496 29 H 5.596787 6.000017 6.066573 6.319894 6.076097 30 H 6.128198 6.276385 5.444002 6.065041 5.626426 31 H 5.702360 6.216096 5.683538 6.046595 5.435703 26 27 28 29 30 26 H 0.000000 27 H 1.551462 0.000000 28 H 1.551881 1.550993 0.000000 29 H 3.733227 4.886737 4.283260 0.000000 30 H 2.407628 3.780795 3.319011 1.552065 0.000000 31 H 2.984135 4.140652 3.145973 1.552014 1.551384 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.151262 -0.091617 -0.504136 2 16 0 1.365314 -1.634362 0.159650 3 16 0 3.339528 -0.932635 -0.305485 4 16 0 3.233780 0.925828 0.395004 5 16 0 1.353127 1.587701 -0.431751 6 8 0 -0.495096 -0.396986 -2.143810 7 6 0 -1.071192 0.753507 1.541532 8 6 0 -1.751510 1.326594 0.381513 9 6 0 -2.449883 0.225573 -0.247294 10 6 0 -2.104002 -0.955683 0.425225 11 6 0 -1.277948 -0.636512 1.550027 12 6 0 -0.347384 1.564086 2.566171 13 6 0 -1.891937 2.782207 0.096982 14 6 0 -3.346766 0.324981 -1.441635 15 6 0 -2.609255 -2.341172 0.150633 16 6 0 -0.826541 -1.596892 2.600965 17 1 0 -0.129524 2.413438 2.200368 18 1 0 0.449166 1.116057 2.821026 19 1 0 -0.902951 1.681319 3.328713 20 1 0 -1.107802 3.234796 0.381809 21 1 0 -2.644445 3.123029 0.565012 22 1 0 -2.013276 2.909499 -0.835420 23 1 0 -3.034968 -0.258928 -2.119504 24 1 0 -3.345148 1.217777 -1.761642 25 1 0 -4.231170 0.080131 -1.191916 26 1 0 -1.945702 -2.973318 0.395758 27 1 0 -2.805945 -2.426968 -0.774078 28 1 0 -3.398326 -2.494179 0.657755 29 1 0 -0.169649 -1.181606 3.147556 30 1 0 -0.455033 -2.366293 2.186318 31 1 0 -1.569246 -1.852226 3.135557 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5038393 0.2807941 0.2631990 Standard basis: def2TZVPP (5D, 7F) There are 884 symmetry adapted cartesian basis functions of A symmetry. There are 775 symmetry adapted basis functions of A symmetry. 775 basis functions, 1192 primitive gaussians, 884 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1972.1023778867 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36843 LenP2D= 77072. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 775 RedAO= T EigKep= 4.51D-06 NBF= 775 NBsUse= 775 1.00D-06 EigRej= -1.00D+00 NBFU= 775 Defaulting to unpruned grid for atomic number 75. ExpMin= 4.40D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 75. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 19020972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1442 286. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1483 49. Error on total polarization charges = 0.01692 SCF Done: E(RMN15L) = -2135.59995085 A.U. after 17 cycles NFock= 17 Conv=0.32D-08 -V/T= 2.0261 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 1-A. Alpha occ. eigenvalues -- -88.62138 -88.62092 -88.60216 -88.60134 -19.06886 Alpha occ. eigenvalues -- -10.18158 -10.17823 -10.17722 -10.17526 -10.17198 Alpha occ. eigenvalues -- -10.09845 -10.09802 -10.09737 -10.09651 -10.09437 Alpha occ. eigenvalues -- -7.95485 -7.95458 -7.93684 -7.93627 -5.89597 Alpha occ. eigenvalues -- -5.89560 -5.89157 -5.89132 -5.88296 -5.88247 Alpha occ. eigenvalues -- -5.87806 -5.87769 -5.87048 -5.86958 -5.86767 Alpha occ. eigenvalues -- -5.86714 -3.26083 -1.83704 -1.81114 -1.80082 Alpha occ. eigenvalues -- -0.96095 -0.92917 -0.81814 -0.81704 -0.80933 Alpha occ. eigenvalues -- -0.76579 -0.76427 -0.75545 -0.71022 -0.66343 Alpha occ. eigenvalues -- -0.65836 -0.65620 -0.55989 -0.53830 -0.53210 Alpha occ. eigenvalues -- -0.48212 -0.47420 -0.44861 -0.44632 -0.44049 Alpha occ. eigenvalues -- -0.43775 -0.42835 -0.42595 -0.41832 -0.41759 Alpha occ. eigenvalues -- -0.41447 -0.40188 -0.39700 -0.38422 -0.38143 Alpha occ. eigenvalues -- -0.37833 -0.37203 -0.36683 -0.35710 -0.35444 Alpha occ. eigenvalues -- -0.34138 -0.33472 -0.31236 -0.30848 -0.29814 Alpha occ. eigenvalues -- -0.26625 -0.25460 -0.24378 -0.22803 -0.20723 Alpha occ. eigenvalues -- -0.19181 Alpha virt. eigenvalues -- -0.10476 -0.09547 -0.05733 -0.05256 -0.04180 Alpha virt. eigenvalues -- -0.01653 -0.00309 0.01479 0.03318 0.03453 Alpha virt. eigenvalues -- 0.05613 0.06334 0.06755 0.08704 0.09470 Alpha virt. eigenvalues -- 0.10136 0.10659 0.11155 0.11354 0.11814 Alpha virt. eigenvalues -- 0.12412 0.13247 0.13956 0.14273 0.14837 Alpha virt. eigenvalues -- 0.15551 0.15882 0.15948 0.16164 0.16540 Alpha virt. eigenvalues -- 0.16858 0.17474 0.17940 0.18492 0.18954 Alpha virt. eigenvalues -- 0.19739 0.20406 0.20642 0.21210 0.21776 Alpha virt. eigenvalues -- 0.22652 0.23134 0.23436 0.23512 0.24491 Alpha virt. eigenvalues -- 0.24790 0.25150 0.25390 0.26002 0.26867 Alpha virt. eigenvalues -- 0.27563 0.28386 0.28877 0.28996 0.30015 Alpha virt. eigenvalues -- 0.30462 0.30932 0.32239 0.32359 0.33033 Alpha virt. eigenvalues -- 0.33812 0.34014 0.34560 0.35400 0.35766 Alpha virt. eigenvalues -- 0.36600 0.37398 0.38543 0.39033 0.39916 Alpha virt. eigenvalues -- 0.40738 0.41094 0.41553 0.42177 0.42831 Alpha virt. eigenvalues -- 0.43001 0.43639 0.44040 0.44600 0.44841 Alpha virt. eigenvalues -- 0.45607 0.46053 0.46266 0.47300 0.47475 Alpha virt. eigenvalues -- 0.48208 0.48447 0.49153 0.49379 0.50113 Alpha virt. eigenvalues -- 0.50647 0.51461 0.52089 0.52477 0.52828 Alpha virt. eigenvalues -- 0.53551 0.53821 0.55258 0.55630 0.55714 Alpha virt. eigenvalues -- 0.56074 0.57013 0.57740 0.58243 0.58744 Alpha virt. eigenvalues -- 0.59399 0.59875 0.60148 0.60746 0.62000 Alpha virt. eigenvalues -- 0.62559 0.63038 0.63190 0.64472 0.65504 Alpha virt. eigenvalues -- 0.65847 0.66882 0.67648 0.68298 0.69611 Alpha virt. eigenvalues -- 0.70303 0.70764 0.71723 0.72461 0.73264 Alpha virt. eigenvalues -- 0.73437 0.74503 0.75452 0.75950 0.76716 Alpha virt. eigenvalues -- 0.77258 0.78872 0.79140 0.80346 0.81316 Alpha virt. eigenvalues -- 0.82933 0.84188 0.84787 0.84924 0.86397 Alpha virt. eigenvalues -- 0.87316 0.87703 0.88539 0.89750 0.90535 Alpha virt. eigenvalues -- 0.91491 0.91945 0.92762 0.93968 0.94443 Alpha virt. eigenvalues -- 0.94874 0.95896 0.97167 0.98284 0.98799 Alpha virt. eigenvalues -- 0.99108 1.00291 1.00824 1.01104 1.01981 Alpha virt. eigenvalues -- 1.03311 1.03597 1.05626 1.05785 1.06934 Alpha virt. eigenvalues -- 1.08499 1.08785 1.09311 1.10793 1.11851 Alpha virt. eigenvalues -- 1.12119 1.12879 1.13563 1.14625 1.14989 Alpha virt. eigenvalues -- 1.15186 1.16412 1.17567 1.18070 1.18233 Alpha virt. eigenvalues -- 1.20042 1.21211 1.21777 1.22841 1.23681 Alpha virt. eigenvalues -- 1.24843 1.25553 1.25725 1.27977 1.28029 Alpha virt. eigenvalues -- 1.28621 1.29539 1.30530 1.30686 1.32759 Alpha virt. eigenvalues -- 1.33547 1.34091 1.35450 1.36325 1.36775 Alpha virt. eigenvalues -- 1.38486 1.38789 1.40179 1.40917 1.41478 Alpha virt. eigenvalues -- 1.42403 1.43434 1.43745 1.44888 1.45608 Alpha virt. eigenvalues -- 1.46970 1.47238 1.49308 1.49495 1.50127 Alpha virt. eigenvalues -- 1.51198 1.51487 1.52557 1.53259 1.54080 Alpha virt. eigenvalues -- 1.55126 1.56339 1.56657 1.57824 1.58403 Alpha virt. eigenvalues -- 1.59169 1.59414 1.60388 1.61275 1.61633 Alpha virt. eigenvalues -- 1.62614 1.63161 1.63376 1.64239 1.65555 Alpha virt. eigenvalues -- 1.65642 1.66148 1.66890 1.67485 1.67976 Alpha virt. eigenvalues -- 1.68114 1.68457 1.69082 1.69969 1.70070 Alpha virt. eigenvalues -- 1.70890 1.71352 1.71798 1.72184 1.72564 Alpha virt. eigenvalues -- 1.73248 1.74262 1.74300 1.75269 1.76126 Alpha virt. eigenvalues -- 1.77241 1.77363 1.78307 1.78930 1.79761 Alpha virt. eigenvalues -- 1.81036 1.81662 1.82778 1.83015 1.83286 Alpha virt. eigenvalues -- 1.83596 1.84307 1.84670 1.84964 1.85657 Alpha virt. eigenvalues -- 1.86518 1.87479 1.87792 1.88491 1.88928 Alpha virt. eigenvalues -- 1.89307 1.90067 1.90377 1.90680 1.91158 Alpha virt. eigenvalues -- 1.91383 1.92367 1.93016 1.93821 1.94659 Alpha virt. eigenvalues -- 1.95101 1.96094 1.97279 1.97826 1.98155 Alpha virt. eigenvalues -- 1.99086 1.99532 2.00170 2.01671 2.01993 Alpha virt. eigenvalues -- 2.03202 2.04120 2.05099 2.06007 2.07355 Alpha virt. eigenvalues -- 2.08055 2.09261 2.10171 2.11290 2.11452 Alpha virt. eigenvalues -- 2.12159 2.14180 2.15184 2.17307 2.17682 Alpha virt. eigenvalues -- 2.18839 2.19701 2.20135 2.22297 2.24204 Alpha virt. eigenvalues -- 2.24590 2.24963 2.27714 2.28969 2.30734 Alpha virt. eigenvalues -- 2.33431 2.34689 2.37121 2.38793 2.39584 Alpha virt. eigenvalues -- 2.41834 2.42729 2.45471 2.45955 2.46481 Alpha virt. eigenvalues -- 2.47252 2.48353 2.49515 2.50231 2.51684 Alpha virt. eigenvalues -- 2.53250 2.54437 2.55840 2.56384 2.56734 Alpha virt. eigenvalues -- 2.59790 2.60778 2.61061 2.62020 2.63122 Alpha virt. eigenvalues -- 2.65597 2.66438 2.67095 2.67948 2.69721 Alpha virt. eigenvalues -- 2.69922 2.71131 2.71957 2.72923 2.73523 Alpha virt. eigenvalues -- 2.73655 2.73999 2.74903 2.76910 2.77574 Alpha virt. eigenvalues -- 2.78291 2.78628 2.80316 2.82355 2.82869 Alpha virt. eigenvalues -- 2.84241 2.84858 2.86416 2.87573 2.89627 Alpha virt. eigenvalues -- 2.90204 2.91335 2.92679 2.94061 2.95374 Alpha virt. eigenvalues -- 2.96801 2.96816 2.99515 3.00217 3.00666 Alpha virt. eigenvalues -- 3.01525 3.02169 3.02950 3.03782 3.04885 Alpha virt. eigenvalues -- 3.06200 3.07458 3.07865 3.08277 3.08914 Alpha virt. eigenvalues -- 3.10855 3.12099 3.14174 3.14864 3.16698 Alpha virt. eigenvalues -- 3.17224 3.17753 3.18823 3.19384 3.20591 Alpha virt. eigenvalues -- 3.21054 3.21443 3.22499 3.23729 3.25374 Alpha virt. eigenvalues -- 3.25790 3.26522 3.26976 3.29264 3.30169 Alpha virt. eigenvalues -- 3.32232 3.32895 3.33971 3.34961 3.35920 Alpha virt. eigenvalues -- 3.37021 3.38138 3.41711 3.41975 3.42765 Alpha virt. eigenvalues -- 3.44710 3.45462 3.46194 3.46898 3.48051 Alpha virt. eigenvalues -- 3.49106 3.49481 3.50025 3.51147 3.51731 Alpha virt. eigenvalues -- 3.53225 3.54398 3.55302 3.56903 3.57687 Alpha virt. eigenvalues -- 3.57978 3.60202 3.61455 3.62613 3.63548 Alpha virt. eigenvalues -- 3.65277 3.66370 3.68052 3.68468 3.69755 Alpha virt. eigenvalues -- 3.70355 3.71533 3.73080 3.74188 3.76182 Alpha virt. eigenvalues -- 3.77505 3.78425 3.79495 3.80706 3.82798 Alpha virt. eigenvalues -- 3.84726 3.86144 3.87300 3.88182 3.88382 Alpha virt. eigenvalues -- 3.90254 3.91274 3.91784 3.92638 3.94436 Alpha virt. eigenvalues -- 3.95128 3.95660 3.96329 3.96809 3.97413 Alpha virt. eigenvalues -- 3.98068 3.98593 4.00062 4.01606 4.02296 Alpha virt. eigenvalues -- 4.04330 4.09130 4.09841 4.11706 4.14607 Alpha virt. eigenvalues -- 4.15693 4.16688 4.16795 4.19830 4.20583 Alpha virt. eigenvalues -- 4.23950 4.24676 4.27378 4.27690 4.31132 Alpha virt. eigenvalues -- 4.33128 4.33839 4.34389 4.35730 4.37138 Alpha virt. eigenvalues -- 4.39926 4.40940 4.42451 4.43213 4.43810 Alpha virt. eigenvalues -- 4.45067 4.45581 4.47635 4.48418 4.49047 Alpha virt. eigenvalues -- 4.50219 4.51056 4.51609 4.53624 4.54448 Alpha virt. eigenvalues -- 4.55576 4.56283 4.57710 4.58226 4.58721 Alpha virt. eigenvalues -- 4.61652 4.64212 4.65809 4.66980 4.68297 Alpha virt. eigenvalues -- 4.69546 4.70212 4.72520 4.73438 4.77412 Alpha virt. eigenvalues -- 4.80401 4.81088 4.82357 4.83546 4.86554 Alpha virt. eigenvalues -- 4.86863 4.88294 4.89105 4.90885 4.91640 Alpha virt. eigenvalues -- 4.93080 4.93526 4.94970 4.95993 4.97197 Alpha virt. eigenvalues -- 4.98562 5.00431 5.01850 5.04579 5.05717 Alpha virt. eigenvalues -- 5.06088 5.10149 5.12282 5.12776 5.13168 Alpha virt. eigenvalues -- 5.14176 5.14548 5.15902 5.16799 5.17318 Alpha virt. eigenvalues -- 5.19212 5.21994 5.23521 5.24875 5.25579 Alpha virt. eigenvalues -- 5.25895 5.26594 5.27440 5.28547 5.30065 Alpha virt. eigenvalues -- 5.31706 5.32732 5.33082 5.33633 5.35079 Alpha virt. eigenvalues -- 5.36413 5.39324 5.41477 5.45421 5.48336 Alpha virt. eigenvalues -- 5.48737 5.50455 5.52191 5.53236 5.60978 Alpha virt. eigenvalues -- 5.62420 5.70015 5.72612 5.74138 5.75435 Alpha virt. eigenvalues -- 5.77134 5.83304 5.84879 5.86112 5.91158 Alpha virt. eigenvalues -- 5.95585 5.96983 5.97924 5.98759 5.98925 Alpha virt. eigenvalues -- 6.00554 6.05095 6.06443 6.07812 6.09291 Alpha virt. eigenvalues -- 6.10245 6.12961 6.13041 6.14195 6.15624 Alpha virt. eigenvalues -- 6.16964 6.17130 6.17696 6.18290 6.19274 Alpha virt. eigenvalues -- 6.20322 6.20999 6.22276 6.23057 6.24709 Alpha virt. eigenvalues -- 6.28047 6.28846 6.29962 6.32056 6.32346 Alpha virt. eigenvalues -- 6.33181 6.40295 6.45874 6.47402 6.52664 Alpha virt. eigenvalues -- 6.56656 6.59290 6.63356 6.64216 6.65403 Alpha virt. eigenvalues -- 6.66785 6.67617 6.69015 6.70206 6.73283 Alpha virt. eigenvalues -- 6.74160 6.74970 6.78533 6.79820 6.91888 Alpha virt. eigenvalues -- 6.93041 6.94884 6.96578 6.97526 6.98245 Alpha virt. eigenvalues -- 7.01480 7.02090 7.03405 7.04629 7.06017 Alpha virt. eigenvalues -- 7.07054 7.08721 7.11320 7.13281 7.13833 Alpha virt. eigenvalues -- 7.16071 7.16725 7.19794 7.22561 7.23895 Alpha virt. eigenvalues -- 7.28465 7.37751 9.12433 9.18226 9.25817 Alpha virt. eigenvalues -- 9.29307 9.30083 9.32774 9.39721 9.53986 Alpha virt. eigenvalues -- 9.61244 9.64463 9.74746 9.78915 19.07972 Alpha virt. eigenvalues -- 19.21972 19.46174 19.52946 22.76431 23.61394 Alpha virt. eigenvalues -- 23.63296 23.91716 23.98218 24.43883 24.52543 Alpha virt. eigenvalues -- 24.60347 24.73984 24.83179 43.92700 45.63703 Alpha virt. eigenvalues -- 45.86373 47.17446 68.63435 512.47468 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Re 12.996385 0.306996 -0.081725 -0.076194 0.253660 0.490367 2 S 0.306996 16.052565 0.139263 -0.074528 -0.028853 -0.014105 3 S -0.081725 0.139263 15.844271 0.288041 -0.072069 -0.000641 4 S -0.076194 -0.074528 0.288041 15.839707 0.144440 0.000190 5 S 0.253660 -0.028853 -0.072069 0.144440 16.078680 -0.009676 6 O 0.490367 -0.014105 -0.000641 0.000190 -0.009676 7.925296 7 C -0.060781 -0.085768 -0.007702 0.002129 0.065300 0.007406 8 C 0.186196 0.036262 0.001995 0.005147 0.020030 -0.035182 9 C -0.041004 -0.009605 -0.000276 -0.002137 -0.043791 0.068728 10 C 0.097496 -0.023687 0.001169 0.001966 0.055446 -0.029871 11 C -0.076163 0.047810 0.006422 -0.008306 -0.101057 -0.001291 12 C 0.010810 -0.014470 0.000504 -0.008661 0.000365 0.000531 13 C 0.054800 0.001644 -0.000096 0.000350 -0.033118 -0.002029 14 C 0.010244 -0.000032 -0.000037 -0.000004 0.000223 -0.021588 15 C 0.026154 -0.005953 -0.000028 -0.000037 0.000724 -0.005617 16 C -0.014035 -0.025165 0.001700 -0.000682 -0.001119 -0.000176 17 H -0.011168 0.000118 0.000116 -0.000481 0.007370 -0.000004 18 H 0.013328 0.005987 -0.000708 0.011067 -0.006582 0.000024 19 H 0.005940 0.000195 -0.000004 0.000148 0.002258 -0.000014 20 H -0.015042 0.000038 0.000038 -0.000478 0.016536 -0.000039 21 H 0.005643 -0.000016 0.000003 0.000008 0.001162 0.000047 22 H -0.015867 -0.000009 0.000001 0.000086 -0.000711 0.000154 23 H -0.003518 0.000099 -0.000001 -0.000006 -0.000119 0.012919 24 H -0.003370 0.000010 0.000000 -0.000001 0.000008 -0.000105 25 H 0.001954 -0.000033 0.000000 0.000000 -0.000023 0.001068 26 H -0.004830 0.002527 0.000023 0.000016 0.000080 -0.000417 27 H -0.007139 -0.000527 0.000001 0.000000 -0.000016 0.001851 28 H 0.001593 0.000163 0.000005 0.000001 -0.000025 0.000192 29 H -0.003868 0.002464 0.000030 0.000085 -0.000252 0.000008 30 H -0.002181 0.012519 -0.000937 0.000308 0.000009 0.000147 31 H 0.006648 0.002819 -0.000039 0.000014 0.000018 -0.000011 7 8 9 10 11 12 1 Re -0.060781 0.186196 -0.041004 0.097496 -0.076163 0.010810 2 S -0.085768 0.036262 -0.009605 -0.023687 0.047810 -0.014470 3 S -0.007702 0.001995 -0.000276 0.001169 0.006422 0.000504 4 S 0.002129 0.005147 -0.002137 0.001966 -0.008306 -0.008661 5 S 0.065300 0.020030 -0.043791 0.055446 -0.101057 0.000365 6 O 0.007406 -0.035182 0.068728 -0.029871 -0.001291 0.000531 7 C 8.333377 -1.241693 0.129405 0.726215 -1.836432 0.421200 8 C -1.241693 7.329515 -1.069805 0.361488 0.334610 -0.243872 9 C 0.129405 -1.069805 7.780748 -1.327465 0.817517 0.033315 10 C 0.726215 0.361488 -1.327465 7.818419 -1.882376 0.063554 11 C -1.836432 0.334610 0.817517 -1.882376 8.731253 -0.197030 12 C 0.421200 -0.243872 0.033315 0.063554 -0.197030 4.719831 13 C -0.271627 0.368894 -0.203958 0.033384 0.055718 -0.017865 14 C 0.028604 -0.157368 0.305148 -0.080123 0.048788 -0.001613 15 C 0.080595 0.040565 -0.268865 0.467413 -0.255954 -0.000616 16 C -0.317177 0.032007 0.073180 -0.216266 0.504000 -0.013571 17 H -0.052517 -0.020948 0.011697 -0.009223 0.040341 0.398283 18 H -0.047114 0.044936 -0.008807 0.011329 -0.051299 0.391935 19 H -0.071862 0.010132 -0.002430 0.000290 -0.003121 0.448413 20 H -0.018840 -0.028847 0.040139 -0.010239 0.011134 -0.006142 21 H -0.005561 -0.081204 -0.006259 0.001877 0.000010 -0.001185 22 H 0.034041 -0.023195 -0.021705 0.004871 -0.005705 0.000727 23 H -0.006744 0.014353 -0.024851 -0.022241 0.011218 0.000021 24 H 0.004285 -0.018438 -0.038151 0.024562 -0.004925 0.000050 25 H -0.000834 0.003167 -0.056177 -0.008967 0.000575 0.000034 26 H 0.012601 -0.008321 0.031269 -0.018909 -0.031663 0.000227 27 H -0.008132 0.005209 -0.010717 -0.033104 0.034732 0.000005 28 H -0.001405 0.002251 -0.005738 -0.082822 0.001679 -0.000056 29 H -0.023050 0.005823 -0.005973 0.033673 -0.049489 -0.000488 30 H 0.043862 -0.009136 0.008461 -0.018417 -0.045658 0.000194 31 H 0.001745 0.000854 -0.002261 0.002607 -0.069691 -0.000332 13 14 15 16 17 18 1 Re 0.054800 0.010244 0.026154 -0.014035 -0.011168 0.013328 2 S 0.001644 -0.000032 -0.005953 -0.025165 0.000118 0.005987 3 S -0.000096 -0.000037 -0.000028 0.001700 0.000116 -0.000708 4 S 0.000350 -0.000004 -0.000037 -0.000682 -0.000481 0.011067 5 S -0.033118 0.000223 0.000724 -0.001119 0.007370 -0.006582 6 O -0.002029 -0.021588 -0.005617 -0.000176 -0.000004 0.000024 7 C -0.271627 0.028604 0.080595 -0.317177 -0.052517 -0.047114 8 C 0.368894 -0.157368 0.040565 0.032007 -0.020948 0.044936 9 C -0.203958 0.305148 -0.268865 0.073180 0.011697 -0.008807 10 C 0.033384 -0.080123 0.467413 -0.216266 -0.009223 0.011329 11 C 0.055718 0.048788 -0.255954 0.504000 0.040341 -0.051299 12 C -0.017865 -0.001613 -0.000616 -0.013571 0.398283 0.391935 13 C 4.822239 -0.014960 -0.001166 -0.001548 -0.010459 0.001929 14 C -0.014960 4.645012 -0.012150 -0.000493 0.000158 -0.000023 15 C -0.001166 -0.012150 4.689213 -0.035972 -0.000030 0.000303 16 C -0.001548 -0.000493 -0.035972 4.730341 0.000713 -0.005951 17 H -0.010459 0.000158 -0.000030 0.000713 0.636221 -0.005025 18 H 0.001929 -0.000023 0.000303 -0.005951 -0.005025 0.711045 19 H -0.000904 -0.000020 0.000034 0.001061 0.007510 -0.009724 20 H 0.366339 0.000798 -0.000001 0.000295 0.006823 -0.000356 21 H 0.469127 -0.000207 -0.000024 -0.000088 0.000162 -0.000103 22 H 0.391051 0.000231 0.000077 0.000022 0.000197 -0.000026 23 H 0.001123 0.401349 -0.007019 0.000233 -0.000008 -0.000004 24 H 0.001374 0.382170 0.000458 -0.000003 -0.000014 0.000002 25 H 0.000187 0.457217 -0.000262 -0.000091 -0.000000 -0.000001 26 H -0.000046 0.000494 0.386381 -0.005105 -0.000001 -0.000045 27 H 0.000114 0.001277 0.376791 0.001260 -0.000001 0.000002 28 H -0.000030 0.000104 0.463450 0.000994 0.000003 -0.000005 29 H 0.000161 0.000005 0.000426 0.393621 0.000010 0.002075 30 H -0.000021 0.000240 -0.006425 0.386728 0.000026 0.000335 31 H 0.000021 -0.000131 0.002287 0.452941 -0.000056 0.000296 19 20 21 22 23 24 1 Re 0.005940 -0.015042 0.005643 -0.015867 -0.003518 -0.003370 2 S 0.000195 0.000038 -0.000016 -0.000009 0.000099 0.000010 3 S -0.000004 0.000038 0.000003 0.000001 -0.000001 0.000000 4 S 0.000148 -0.000478 0.000008 0.000086 -0.000006 -0.000001 5 S 0.002258 0.016536 0.001162 -0.000711 -0.000119 0.000008 6 O -0.000014 -0.000039 0.000047 0.000154 0.012919 -0.000105 7 C -0.071862 -0.018840 -0.005561 0.034041 -0.006744 0.004285 8 C 0.010132 -0.028847 -0.081204 -0.023195 0.014353 -0.018438 9 C -0.002430 0.040139 -0.006259 -0.021705 -0.024851 -0.038151 10 C 0.000290 -0.010239 0.001877 0.004871 -0.022241 0.024562 11 C -0.003121 0.011134 0.000010 -0.005705 0.011218 -0.004925 12 C 0.448413 -0.006142 -0.001185 0.000727 0.000021 0.000050 13 C -0.000904 0.366339 0.469127 0.391051 0.001123 0.001374 14 C -0.000020 0.000798 -0.000207 0.000231 0.401349 0.382170 15 C 0.000034 -0.000001 -0.000024 0.000077 -0.007019 0.000458 16 C 0.001061 0.000295 -0.000088 0.000022 0.000233 -0.000003 17 H 0.007510 0.006823 0.000162 0.000197 -0.000008 -0.000014 18 H -0.009724 -0.000356 -0.000103 -0.000026 -0.000004 0.000002 19 H 0.585034 0.000415 0.000192 -0.000103 0.000004 0.000003 20 H 0.000415 0.650017 -0.003822 0.002898 0.000069 -0.000168 21 H 0.000192 -0.003822 0.589823 -0.002872 -0.000256 -0.000435 22 H -0.000103 0.002898 -0.002872 0.610565 -0.000339 0.001897 23 H 0.000004 0.000069 -0.000256 -0.000339 0.657935 0.005695 24 H 0.000003 -0.000168 -0.000435 0.001897 0.005695 0.605506 25 H -0.000004 -0.000048 0.000332 -0.000066 -0.012879 0.012595 26 H -0.000004 -0.000001 0.000001 0.000003 -0.000042 0.000002 27 H -0.000000 -0.000003 0.000002 -0.000015 0.003530 0.000021 28 H -0.000015 0.000001 0.000002 0.000012 -0.000482 -0.000082 29 H -0.000975 -0.000030 0.000006 -0.000001 -0.000002 -0.000000 30 H -0.000230 -0.000005 0.000003 -0.000000 -0.000054 -0.000001 31 H 0.000494 -0.000001 -0.000005 -0.000001 0.000012 0.000001 25 26 27 28 29 30 1 Re 0.001954 -0.004830 -0.007139 0.001593 -0.003868 -0.002181 2 S -0.000033 0.002527 -0.000527 0.000163 0.002464 0.012519 3 S 0.000000 0.000023 0.000001 0.000005 0.000030 -0.000937 4 S 0.000000 0.000016 0.000000 0.000001 0.000085 0.000308 5 S -0.000023 0.000080 -0.000016 -0.000025 -0.000252 0.000009 6 O 0.001068 -0.000417 0.001851 0.000192 0.000008 0.000147 7 C -0.000834 0.012601 -0.008132 -0.001405 -0.023050 0.043862 8 C 0.003167 -0.008321 0.005209 0.002251 0.005823 -0.009136 9 C -0.056177 0.031269 -0.010717 -0.005738 -0.005973 0.008461 10 C -0.008967 -0.018909 -0.033104 -0.082822 0.033673 -0.018417 11 C 0.000575 -0.031663 0.034732 0.001679 -0.049489 -0.045658 12 C 0.000034 0.000227 0.000005 -0.000056 -0.000488 0.000194 13 C 0.000187 -0.000046 0.000114 -0.000030 0.000161 -0.000021 14 C 0.457217 0.000494 0.001277 0.000104 0.000005 0.000240 15 C -0.000262 0.386381 0.376791 0.463450 0.000426 -0.006425 16 C -0.000091 -0.005105 0.001260 0.000994 0.393621 0.386728 17 H -0.000000 -0.000001 -0.000001 0.000003 0.000010 0.000026 18 H -0.000001 -0.000045 0.000002 -0.000005 0.002075 0.000335 19 H -0.000004 -0.000004 -0.000000 -0.000015 -0.000975 -0.000230 20 H -0.000048 -0.000001 -0.000003 0.000001 -0.000030 -0.000005 21 H 0.000332 0.000001 0.000002 0.000002 0.000006 0.000003 22 H -0.000066 0.000003 -0.000015 0.000012 -0.000001 -0.000000 23 H -0.012879 -0.000042 0.003530 -0.000482 -0.000002 -0.000054 24 H 0.012595 0.000002 0.000021 -0.000082 -0.000000 -0.000001 25 H 0.587405 -0.000022 -0.001685 0.000578 0.000001 0.000007 26 H -0.000022 0.653909 0.002456 -0.004202 0.000074 0.004748 27 H -0.001685 0.002456 0.636210 -0.000795 0.000016 -0.000161 28 H 0.000578 -0.004202 -0.000795 0.595910 -0.000114 -0.000096 29 H 0.000001 0.000074 0.000016 -0.000114 0.610945 0.004110 30 H 0.000007 0.004748 -0.000161 -0.000096 0.004110 0.667834 31 H -0.000003 -0.001368 -0.000040 -0.000011 0.011165 -0.010373 31 1 Re 0.006648 2 S 0.002819 3 S -0.000039 4 S 0.000014 5 S 0.000018 6 O -0.000011 7 C 0.001745 8 C 0.000854 9 C -0.002261 10 C 0.002607 11 C -0.069691 12 C -0.000332 13 C 0.000021 14 C -0.000131 15 C 0.002287 16 C 0.452941 17 H -0.000056 18 H 0.000296 19 H 0.000494 20 H -0.000001 21 H -0.000005 22 H -0.000001 23 H 0.000012 24 H 0.000001 25 H -0.000003 26 H -0.001368 27 H -0.000040 28 H -0.000011 29 H 0.011165 30 H -0.010373 31 H 0.582333 Mulliken charges: 1 1 Re 0.948669 2 S -0.328726 3 S -0.119321 4 S -0.122192 5 S -0.348897 6 O -0.388161 7 C 0.166473 8 C 0.134574 9 C -0.149633 10 C 0.057951 11 C -0.025647 12 C 0.015901 13 C -0.010628 14 C 0.006688 15 C 0.065247 16 C 0.058342 17 H 0.000184 18 H -0.058818 19 H 0.027289 20 H -0.011478 21 H 0.033638 22 H 0.023785 23 H -0.029996 24 H 0.027053 25 H 0.015972 26 H -0.019839 27 H -0.001142 28 H 0.028939 29 H 0.019542 30 H -0.035838 31 H 0.020070 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Re 0.948669 2 S -0.328726 3 S -0.119321 4 S -0.122192 5 S -0.348897 6 O -0.388161 7 C 0.166473 8 C 0.134574 9 C -0.149633 10 C 0.057951 11 C -0.025647 12 C -0.015445 13 C 0.035317 14 C 0.019717 15 C 0.073204 16 C 0.062116 Electronic spatial extent (au): = 4826.4781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.0943 Y= 0.7965 Z= 4.7277 Tot= 11.1750 Quadrupole moment (field-independent basis, Debye-Ang): XX= -140.8557 YY= -137.4811 ZZ= -142.5179 XY= 0.0615 XZ= -0.7892 YZ= -0.9593 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5708 YY= 2.8038 ZZ= -2.2330 XY= 0.0615 XZ= -0.7892 YZ= -0.9593 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -106.8810 YYY= -4.9197 ZZZ= -24.4679 XYY= -39.3274 XXY= -6.9937 XXZ= -27.5276 XZZ= -23.6381 YZZ= -1.4025 YYZ= -10.4948 XYZ= 6.7627 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3639.7507 YYYY= -1641.7721 ZZZZ= -1238.0560 XXXY= 11.6011 XXXZ= 43.2066 YYYX= -4.6647 YYYZ= 12.6344 ZZZX= -5.6337 ZZZY= -2.4478 XXYY= -855.9892 XXZZ= -819.3487 YYZZ= -473.4927 XXYZ= -0.3811 YYXZ= -4.4590 ZZXY= 2.5313 N-N= 1.972102377887D+03 E-N=-8.968703401877D+03 KE= 2.081196230862D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36843 LenP2D= 77072. LDataN: DoStor=T MaxTD1=10 Len= 848 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.003008994 -0.004461034 -0.001467074 2 16 0.002574723 0.004070535 -0.001656624 3 16 -0.001886578 0.000053094 0.002268719 4 16 -0.000446997 -0.003706095 -0.002924721 5 16 0.002876690 0.003142269 -0.002306538 6 8 -0.002981846 -0.001128414 -0.000756995 7 6 0.000860520 -0.013383305 0.003294649 8 6 -0.011082016 0.021031986 -0.000763283 9 6 0.010314970 -0.019991473 -0.002969340 10 6 -0.012264705 0.018871884 0.002624984 11 6 0.004988841 -0.006547072 -0.007239447 12 6 -0.089393709 -0.000846879 0.109613527 13 6 -0.057994429 0.127252425 0.021405790 14 6 0.063751605 0.085950353 -0.097151624 15 6 0.108447252 -0.078590355 -0.053914323 16 6 0.018562922 -0.126191587 0.065810189 17 1 0.099951419 -0.107078519 0.017138800 18 1 0.073407129 0.133096273 -0.004591514 19 1 -0.072510242 -0.019902382 -0.128144298 20 1 0.140645135 0.015156510 -0.049033753 21 1 -0.078964163 -0.079346201 -0.100515919 22 1 0.002642828 -0.074523973 0.130279526 23 1 0.000090650 0.065453591 0.138600980 24 1 0.073364765 -0.130952674 0.007749370 25 1 -0.139650705 -0.024238861 -0.041282503 26 1 0.036793324 0.146041145 0.005745912 27 1 -0.027916784 -0.048778991 0.139214524 28 1 -0.123186870 -0.016186297 -0.082720822 29 1 0.116453687 0.026548446 -0.087771393 30 1 -0.008502932 0.108673463 0.102062134 31 1 -0.125935491 0.000512138 -0.080598929 ------------------------------------------------------------------- Cartesian Forces: Max 0.146041145 RMS 0.068858132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.153262111 RMS 0.039202887 Search for a local minimum. Step number 1 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00306 0.00765 0.00807 0.00851 0.00852 Eigenvalues --- 0.00901 0.01929 0.02008 0.02197 0.02366 Eigenvalues --- 0.02910 0.02934 0.03875 0.04087 0.04247 Eigenvalues --- 0.04529 0.04693 0.04784 0.05079 0.05826 Eigenvalues --- 0.06074 0.06092 0.06100 0.06108 0.06125 Eigenvalues --- 0.06126 0.06128 0.06134 0.06178 0.06179 Eigenvalues --- 0.07653 0.08486 0.09072 0.09235 0.09672 Eigenvalues --- 0.13391 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16564 0.18844 0.21238 0.21824 Eigenvalues --- 0.21941 0.22064 0.22911 0.23276 0.23972 Eigenvalues --- 0.31036 0.31342 0.32368 0.32704 0.33059 Eigenvalues --- 0.33068 0.33472 0.34434 0.34554 0.36592 Eigenvalues --- 0.38317 0.51472 0.57446 0.57518 0.57596 Eigenvalues --- 0.57653 0.57660 0.57670 0.57749 0.57803 Eigenvalues --- 0.57844 0.57881 0.57945 0.57960 0.57981 Eigenvalues --- 0.58042 0.58261 RFO step: Lambda=-3.60877911D-01 EMin= 3.05891597D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.02155911 RMS(Int)= 0.00002722 Iteration 2 RMS(Cart)= 0.00003502 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27624 0.00346 0.00000 0.00288 0.00288 4.27912 R2 4.26280 0.00140 0.00000 0.00124 0.00124 4.26405 R3 3.21809 0.00022 0.00000 0.00012 0.00012 3.21821 R4 4.52954 -0.00179 0.00000 -0.00231 -0.00231 4.52723 R5 4.37360 -0.00388 0.00000 -0.00355 -0.00355 4.37005 R6 4.41171 0.00145 0.00000 0.00092 0.00092 4.41263 R7 4.40088 0.00374 0.00000 0.00275 0.00276 4.40364 R8 4.54554 -0.00089 0.00000 -0.00123 -0.00124 4.54430 R9 4.05578 -0.00063 0.00000 -0.00057 -0.00057 4.05521 R10 3.75849 0.00268 0.00000 0.00169 0.00169 3.76018 R11 4.07868 -0.00309 0.00000 -0.00260 -0.00260 4.07608 R12 2.76243 -0.00023 0.00000 -0.00043 -0.00044 2.76200 R13 2.65570 0.00624 0.00000 0.00413 0.00412 2.65983 R14 2.82248 0.01210 0.00000 0.00846 0.00846 2.83094 R15 2.73545 -0.00155 0.00000 -0.00100 -0.00100 2.73445 R16 2.81530 0.01271 0.00000 0.00883 0.00883 2.82413 R17 2.65053 0.01660 0.00000 0.01077 0.01077 2.66130 R18 2.82875 0.00863 0.00000 0.00606 0.00606 2.83481 R19 2.70529 0.01183 0.00000 0.00819 0.00819 2.71348 R20 2.83475 0.00909 0.00000 0.00642 0.00642 2.84117 R21 2.82232 0.00868 0.00000 0.00607 0.00607 2.82839 R22 1.79541 0.14747 0.00000 0.07604 0.07604 1.87145 R23 1.79292 0.15204 0.00000 0.07815 0.07815 1.87107 R24 1.79660 0.14857 0.00000 0.07673 0.07673 1.87333 R25 1.79358 0.14969 0.00000 0.07701 0.07701 1.87059 R26 1.79423 0.15045 0.00000 0.07746 0.07746 1.87169 R27 1.79305 0.15009 0.00000 0.07716 0.07716 1.87021 R28 1.79043 0.15326 0.00000 0.07852 0.07852 1.86896 R29 1.79225 0.15028 0.00000 0.07718 0.07718 1.86942 R30 1.79721 0.14763 0.00000 0.07630 0.07630 1.87351 R31 1.79275 0.15071 0.00000 0.07745 0.07745 1.87020 R32 1.79389 0.15010 0.00000 0.07725 0.07725 1.87113 R33 1.79595 0.14926 0.00000 0.07702 0.07702 1.87297 R34 1.79547 0.14822 0.00000 0.07643 0.07643 1.87190 R35 1.79467 0.14928 0.00000 0.07690 0.07690 1.87158 R36 1.79533 0.14951 0.00000 0.07708 0.07708 1.87242 A1 1.62199 -0.00058 0.00000 -0.00079 -0.00079 1.62119 A2 1.87078 0.00136 0.00000 0.00126 0.00126 1.87203 A3 1.82064 -0.00039 0.00000 -0.00041 -0.00041 1.82023 A4 2.44792 -0.00014 0.00000 -0.00017 -0.00017 2.44776 A5 2.37493 0.00255 0.00000 0.00182 0.00182 2.37675 A6 1.76394 -0.00103 0.00000 -0.00048 -0.00048 1.76346 A7 1.47965 -0.00100 0.00000 -0.00051 -0.00051 1.47913 A8 1.87449 0.00247 0.00000 0.00219 0.00219 1.87668 A9 1.53687 -0.00365 0.00000 -0.00309 -0.00309 1.53379 A10 1.56345 -0.00128 0.00000 -0.00098 -0.00098 1.56247 A11 2.15551 -0.00199 0.00000 -0.00128 -0.00128 2.15423 A12 2.53678 0.00115 0.00000 0.00055 0.00055 2.53732 A13 2.04161 -0.00241 0.00000 -0.00208 -0.00208 2.03953 A14 2.51067 -0.00021 0.00000 -0.00017 -0.00017 2.51050 A15 1.91636 -0.00117 0.00000 -0.00100 -0.00100 1.91537 A16 1.50224 -0.00283 0.00000 -0.00217 -0.00217 1.50007 A17 1.71976 -0.00297 0.00000 -0.00228 -0.00228 1.71748 A18 2.32824 -0.00013 0.00000 -0.00024 -0.00024 2.32799 A19 1.02432 0.00267 0.00000 0.00210 0.00209 1.02641 A20 1.01033 0.00456 0.00000 0.00345 0.00345 1.01379 A21 1.04128 0.00274 0.00000 0.00185 0.00185 1.04313 A22 1.03347 0.00093 0.00000 0.00049 0.00048 1.03395 A23 1.01883 0.00343 0.00000 0.00221 0.00221 1.02104 A24 1.90710 -0.00170 0.00000 -0.00137 -0.00138 1.90573 A25 1.75207 0.00047 0.00000 0.00021 0.00021 1.75228 A26 1.77008 -0.00130 0.00000 -0.00128 -0.00128 1.76880 A27 1.94454 0.00111 0.00000 0.00101 0.00101 1.94554 A28 2.20291 -0.00066 0.00000 -0.00139 -0.00139 2.20152 A29 1.90085 -0.00224 0.00000 -0.00214 -0.00215 1.89870 A30 2.16176 0.00303 0.00000 0.00272 0.00272 2.16448 A31 2.21923 -0.00073 0.00000 -0.00050 -0.00050 2.21873 A32 2.20285 -0.00039 0.00000 -0.00084 -0.00084 2.20201 A33 1.84529 0.00697 0.00000 0.00516 0.00516 1.85045 A34 2.18765 -0.00229 0.00000 -0.00157 -0.00157 2.18607 A35 2.23283 -0.00443 0.00000 -0.00329 -0.00329 2.22954 A36 2.10735 0.00125 0.00000 0.00057 0.00056 2.10791 A37 1.88949 -0.00108 0.00000 -0.00074 -0.00074 1.88875 A38 2.19586 0.00298 0.00000 0.00217 0.00217 2.19803 A39 2.19721 -0.00194 0.00000 -0.00148 -0.00148 2.19574 A40 2.15562 0.00186 0.00000 0.00103 0.00103 2.15666 A41 1.90843 -0.00618 0.00000 -0.00453 -0.00452 1.90391 A42 2.22311 0.00170 0.00000 0.00071 0.00071 2.22381 A43 2.14610 0.00460 0.00000 0.00396 0.00395 2.15006 A44 2.22058 0.00044 0.00000 -0.00009 -0.00009 2.22049 A45 1.87618 0.00256 0.00000 0.00229 0.00229 1.87847 A46 2.20907 0.00052 0.00000 0.00026 0.00026 2.20934 A47 2.19434 -0.00295 0.00000 -0.00240 -0.00240 2.19194 A48 1.90938 0.00230 0.00000 0.00215 0.00215 1.91153 A49 1.91225 0.00329 0.00000 0.00306 0.00306 1.91531 A50 1.91131 -0.00182 0.00000 -0.00171 -0.00171 1.90960 A51 1.91034 -0.00247 0.00000 -0.00223 -0.00224 1.90810 A52 1.90983 -0.00036 0.00000 -0.00036 -0.00036 1.90947 A53 1.91069 -0.00094 0.00000 -0.00091 -0.00091 1.90978 A54 1.90786 0.00203 0.00000 0.00188 0.00187 1.90974 A55 1.90846 -0.00048 0.00000 -0.00047 -0.00047 1.90800 A56 1.90796 0.00333 0.00000 0.00312 0.00312 1.91107 A57 1.91313 -0.00112 0.00000 -0.00110 -0.00110 1.91204 A58 1.91408 -0.00238 0.00000 -0.00216 -0.00216 1.91191 A59 1.91229 -0.00136 0.00000 -0.00125 -0.00125 1.91104 A60 1.91001 0.00245 0.00000 0.00227 0.00227 1.91228 A61 1.90785 0.00216 0.00000 0.00205 0.00204 1.90989 A62 1.90771 -0.00113 0.00000 -0.00108 -0.00108 1.90663 A63 1.91578 -0.00185 0.00000 -0.00164 -0.00165 1.91414 A64 1.91264 -0.00114 0.00000 -0.00114 -0.00114 1.91150 A65 1.90979 -0.00048 0.00000 -0.00044 -0.00044 1.90935 A66 1.90981 0.00152 0.00000 0.00142 0.00141 1.91122 A67 1.90877 0.00309 0.00000 0.00291 0.00290 1.91167 A68 1.90781 -0.00070 0.00000 -0.00069 -0.00069 1.90712 A69 1.91388 -0.00181 0.00000 -0.00160 -0.00160 1.91228 A70 1.91302 -0.00088 0.00000 -0.00090 -0.00090 1.91211 A71 1.91050 -0.00119 0.00000 -0.00111 -0.00111 1.90939 A72 1.90998 0.00158 0.00000 0.00151 0.00151 1.91149 A73 1.90918 0.00447 0.00000 0.00417 0.00417 1.91335 A74 1.90974 -0.00269 0.00000 -0.00256 -0.00256 1.90718 A75 1.91222 -0.00225 0.00000 -0.00196 -0.00196 1.91025 A76 1.91160 0.00031 0.00000 0.00024 0.00024 1.91184 A77 1.91108 -0.00141 0.00000 -0.00140 -0.00139 1.90968 D1 -0.40416 -0.00151 0.00000 -0.00145 -0.00145 -0.40560 D2 1.50218 0.00113 0.00000 0.00081 0.00081 1.50299 D3 -1.95298 0.00242 0.00000 0.00196 0.00196 -1.95102 D4 -2.02509 0.00121 0.00000 0.00107 0.00106 -2.02403 D5 -2.99069 -0.00030 0.00000 -0.00012 -0.00012 -2.99081 D6 -2.98964 -0.00209 0.00000 -0.00149 -0.00149 -2.99113 D7 -2.44331 0.00088 0.00000 0.00059 0.00059 -2.44272 D8 -0.11051 0.00043 0.00000 0.00025 0.00025 -0.11027 D9 -2.01352 -0.00121 0.00000 -0.00116 -0.00116 -2.01468 D10 1.70881 -0.00011 0.00000 -0.00028 -0.00028 1.70853 D11 2.33843 0.00017 0.00000 -0.00003 -0.00003 2.33841 D12 2.57722 0.00141 0.00000 0.00054 0.00054 2.57777 D13 1.88508 -0.00164 0.00000 -0.00155 -0.00156 1.88353 D14 1.38402 -0.00101 0.00000 -0.00076 -0.00075 1.38327 D15 1.17400 -0.00195 0.00000 -0.00213 -0.00213 1.17188 D16 -0.44099 -0.00044 0.00000 -0.00054 -0.00054 -0.44152 D17 -2.49066 0.00076 0.00000 0.00028 0.00028 -2.49038 D18 -2.74204 0.00066 0.00000 -0.00024 -0.00024 -2.74228 D19 2.81860 -0.00199 0.00000 -0.00173 -0.00173 2.81687 D20 2.26756 -0.00058 0.00000 -0.00046 -0.00046 2.26710 D21 0.62550 0.00187 0.00000 0.00198 0.00198 0.62748 D22 -1.26596 -0.00015 0.00000 0.00011 0.00011 -1.26584 D23 -2.80881 0.00174 0.00000 0.00160 0.00160 -2.80721 D24 2.75775 -0.00053 0.00000 -0.00007 -0.00007 2.75769 D25 -2.12288 -0.00033 0.00000 -0.00038 -0.00038 -2.12325 D26 1.70177 0.00021 0.00000 0.00070 0.00070 1.70247 D27 -0.18844 -0.00057 0.00000 -0.00030 -0.00030 -0.18874 D28 2.80554 -0.00070 0.00000 -0.00065 -0.00066 2.80488 D29 -2.77727 -0.00012 0.00000 -0.00020 -0.00020 -2.77746 D30 -0.97941 -0.00156 0.00000 -0.00181 -0.00181 -0.98122 D31 -2.93422 0.00033 0.00000 0.00007 0.00007 -2.93414 D32 0.93174 -0.00114 0.00000 -0.00120 -0.00120 0.93054 D33 -2.72580 -0.00212 0.00000 -0.00192 -0.00192 -2.72771 D34 2.81673 -0.00090 0.00000 -0.00113 -0.00113 2.81560 D35 0.03916 -0.00076 0.00000 -0.00093 -0.00093 0.03823 D36 -1.54277 0.00019 0.00000 0.00004 0.00004 -1.54273 D37 1.93775 0.00015 0.00000 0.00027 0.00027 1.93802 D38 -2.79537 -0.00064 0.00000 -0.00062 -0.00062 -2.79599 D39 2.74287 0.00057 0.00000 0.00005 0.00005 2.74292 D40 0.82675 0.00208 0.00000 0.00230 0.00229 0.82904 D41 -0.82545 -0.00190 0.00000 -0.00204 -0.00204 -0.82749 D42 0.61802 0.00029 0.00000 0.00070 0.00070 0.61873 D43 0.06768 -0.00068 0.00000 -0.00094 -0.00094 0.06673 D44 3.02255 0.00024 0.00000 0.00039 0.00039 3.02294 D45 -3.02167 -0.00190 0.00000 -0.00239 -0.00239 -3.02406 D46 -0.06680 -0.00098 0.00000 -0.00106 -0.00106 -0.06786 D47 -0.01983 0.00116 0.00000 0.00132 0.00132 -0.01851 D48 -3.07428 -0.00028 0.00000 -0.00040 -0.00041 -3.07469 D49 3.06733 0.00257 0.00000 0.00295 0.00295 3.07028 D50 0.01287 0.00113 0.00000 0.00123 0.00122 0.01410 D51 1.16892 0.00092 0.00000 0.00084 0.00084 1.16977 D52 -0.92533 0.00052 0.00000 0.00038 0.00038 -0.92495 D53 -3.02121 0.00077 0.00000 0.00067 0.00067 -3.02054 D54 -0.35527 0.00045 0.00000 0.00064 0.00065 -0.35462 D55 -2.44952 0.00005 0.00000 0.00019 0.00019 -2.44934 D56 1.73779 0.00031 0.00000 0.00047 0.00048 1.73826 D57 2.84835 -0.00098 0.00000 -0.00106 -0.00106 2.84729 D58 0.75409 -0.00138 0.00000 -0.00151 -0.00152 0.75258 D59 -1.34178 -0.00113 0.00000 -0.00123 -0.00123 -1.34301 D60 -0.09048 0.00018 0.00000 0.00033 0.00033 -0.09015 D61 3.08733 0.00137 0.00000 0.00170 0.00170 3.08903 D62 -3.03889 -0.00113 0.00000 -0.00133 -0.00133 -3.04022 D63 0.13892 0.00006 0.00000 0.00004 0.00004 0.13896 D64 -1.07894 0.00007 0.00000 0.00015 0.00015 -1.07879 D65 3.10981 0.00049 0.00000 0.00063 0.00063 3.11044 D66 1.01635 0.00042 0.00000 0.00054 0.00054 1.01689 D67 0.61894 -0.00133 0.00000 -0.00142 -0.00142 0.61752 D68 -1.47550 -0.00090 0.00000 -0.00094 -0.00094 -1.47644 D69 2.71422 -0.00098 0.00000 -0.00102 -0.00102 2.71320 D70 -2.75118 0.00106 0.00000 0.00115 0.00115 -2.75004 D71 1.43756 0.00148 0.00000 0.00163 0.00163 1.43919 D72 -0.65590 0.00141 0.00000 0.00155 0.00155 -0.65435 D73 0.08131 -0.00006 0.00000 0.00002 0.00002 0.08132 D74 3.11160 0.00139 0.00000 0.00160 0.00160 3.11320 D75 -3.09654 -0.00113 0.00000 -0.00125 -0.00125 -3.09779 D76 -0.06625 0.00032 0.00000 0.00033 0.00033 -0.06592 D77 0.62654 -0.00001 0.00000 0.00045 0.00045 0.62699 D78 -1.47207 -0.00056 0.00000 -0.00018 -0.00018 -1.47225 D79 2.72122 -0.00060 0.00000 -0.00023 -0.00023 2.72099 D80 2.16177 0.00017 0.00000 0.00000 0.00000 2.16177 D81 0.06316 -0.00038 0.00000 -0.00063 -0.00063 0.06253 D82 -2.02673 -0.00042 0.00000 -0.00068 -0.00068 -2.02741 D83 -0.93736 0.00152 0.00000 0.00157 0.00157 -0.93579 D84 -3.03597 0.00097 0.00000 0.00093 0.00093 -3.03503 D85 1.15733 0.00093 0.00000 0.00089 0.00089 1.15821 D86 -0.03817 -0.00063 0.00000 -0.00080 -0.00081 -0.03897 D87 3.01723 0.00102 0.00000 0.00107 0.00106 3.01829 D88 -3.07437 -0.00182 0.00000 -0.00209 -0.00209 -3.07645 D89 -0.01897 -0.00018 0.00000 -0.00022 -0.00022 -0.01919 D90 1.00774 0.00075 0.00000 0.00083 0.00084 1.00858 D91 -1.08899 0.00015 0.00000 0.00015 0.00015 -1.08884 D92 3.10282 0.00017 0.00000 0.00017 0.00017 3.10299 D93 2.63602 -0.00036 0.00000 -0.00047 -0.00047 2.63554 D94 0.53929 -0.00095 0.00000 -0.00116 -0.00116 0.53813 D95 -1.55209 -0.00094 0.00000 -0.00114 -0.00114 -1.55323 D96 -0.63081 0.00063 0.00000 0.00079 0.00079 -0.63002 D97 -2.72754 0.00003 0.00000 0.00010 0.00010 -2.72743 D98 1.46427 0.00005 0.00000 0.00012 0.00012 1.46439 D99 1.39290 0.00019 0.00000 -0.00004 -0.00004 1.39286 D100 -0.70214 -0.00075 0.00000 -0.00112 -0.00112 -0.70326 D101 -2.79565 -0.00012 0.00000 -0.00039 -0.00039 -2.79604 D102 -0.27554 0.00107 0.00000 0.00127 0.00127 -0.27427 D103 -2.37059 0.00013 0.00000 0.00019 0.00019 -2.37039 D104 1.81909 0.00076 0.00000 0.00092 0.00092 1.82001 D105 2.96847 -0.00093 0.00000 -0.00101 -0.00101 2.96746 D106 0.87342 -0.00187 0.00000 -0.00208 -0.00208 0.87134 D107 -1.22009 -0.00123 0.00000 -0.00135 -0.00135 -1.22144 Item Value Threshold Converged? Maximum Force 0.153262 0.000450 NO RMS Force 0.039203 0.000300 NO Maximum Displacement 0.082153 0.001800 NO RMS Displacement 0.021562 0.001200 NO Predicted change in Energy=-1.485468D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.118842 -2.106442 10.841549 2 16 0 1.616609 0.102580 10.846528 3 16 0 3.697246 0.355764 11.306794 4 16 0 4.503171 -0.982094 10.073941 5 16 0 3.258035 -2.704101 10.443860 6 8 0 0.753436 -2.545673 12.445847 7 6 0 0.647245 -2.601213 8.545421 8 6 0 0.406979 -3.765229 9.396050 9 6 0 -0.716520 -3.418486 10.239471 10 6 0 -1.051918 -2.072772 9.994797 11 6 0 -0.233693 -1.571720 8.926480 12 6 0 1.631506 -2.577199 7.416320 13 6 0 1.036231 -5.108911 9.217192 14 6 0 -1.377187 -4.319622 11.240382 15 6 0 -2.172976 -1.283914 10.612369 16 6 0 -0.382927 -0.235996 8.267893 17 1 0 2.294549 -3.302376 7.539791 18 1 0 2.099445 -1.704794 7.399105 19 1 0 1.152547 -2.711346 6.558812 20 1 0 1.964008 -4.997031 8.890759 21 1 0 0.513275 -5.630429 8.557241 22 1 0 1.045488 -5.587261 10.083530 23 1 0 -1.367746 -3.889020 12.130681 24 1 0 -0.889744 -5.179486 11.281154 25 1 0 -2.314319 -4.485221 10.962402 26 1 0 -1.923250 -0.326926 10.647729 27 1 0 -2.345337 -1.615730 11.529217 28 1 0 -2.990967 -1.393266 10.063478 29 1 0 0.395529 -0.068684 7.678622 30 1 0 -0.431740 0.471953 8.958769 31 1 0 -1.214317 -0.228154 7.728917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.264415 0.000000 3 S 3.595425 2.145926 0.000000 4 S 3.647886 3.178938 1.989800 0.000000 5 S 2.256436 3.276260 3.209414 2.156969 0.000000 6 O 1.703002 3.211874 4.287400 4.704384 3.210307 7 C 2.395706 3.680388 5.066696 4.452650 3.229688 8 C 2.312529 4.304304 5.608867 4.998417 3.217518 9 C 2.335061 4.267308 5.904700 5.762689 4.043416 10 C 2.330304 3.546637 5.493058 5.661701 4.379033 11 C 2.404738 3.148569 4.983310 4.909401 3.972014 12 C 3.495230 4.352903 5.292008 4.225373 3.439142 13 C 3.414701 5.491012 6.427294 5.457501 3.496318 14 C 3.359671 5.354792 6.900255 6.861362 4.972890 15 C 3.400756 4.042048 6.134353 6.704621 5.616156 16 C 3.518178 3.280569 5.121807 5.262359 4.907441 17 H 3.703262 4.794563 5.435058 4.084561 3.117668 18 H 3.601851 3.922303 4.697756 3.668099 3.407562 19 H 4.325377 5.149568 6.198871 5.154914 4.418906 20 H 3.588230 5.472819 6.123214 4.895609 3.056821 21 H 4.243024 6.271010 7.316571 6.310837 4.433557 22 H 3.563155 5.769110 6.621763 5.758752 3.652097 23 H 3.320025 5.146678 6.659664 6.866445 5.064312 24 H 3.697468 5.862672 7.188889 6.939669 4.902312 25 H 4.178491 6.042643 7.726102 7.716180 5.873023 26 H 3.529669 3.571358 5.700036 6.485165 5.704230 27 H 3.565700 4.372147 6.359959 7.030035 5.810365 28 H 4.243176 4.907186 7.024040 7.505417 6.396328 29 H 3.831416 3.399411 4.923934 4.841962 4.773459 30 H 3.549266 2.809948 4.751343 5.264144 5.089918 31 H 4.319731 4.224101 6.104557 6.225531 5.788192 6 7 8 9 10 6 O 0.000000 7 C 3.902267 0.000000 8 C 3.302818 1.461585 0.000000 9 C 2.791176 2.323273 1.447011 0.000000 10 C 3.080679 2.295016 2.313286 1.408299 0.000000 11 C 3.782717 1.407520 2.332903 2.316811 1.435913 12 C 5.105697 1.498070 2.613467 3.767117 3.755497 13 C 4.132115 2.625097 1.494466 2.640971 3.766056 14 C 3.023176 3.783394 2.625292 1.500116 2.589521 15 C 3.676624 3.736468 3.780545 2.610884 1.503483 16 C 4.907262 2.594711 3.788426 3.758543 2.608350 17 H 5.197789 2.053420 2.687536 4.045775 4.328721 18 H 5.290409 2.055843 3.331309 4.351331 4.099282 19 H 5.902874 2.052821 3.117124 4.188163 4.132002 20 H 4.484784 2.755553 2.048657 3.390584 4.343501 21 H 4.969371 3.032200 2.047894 3.038912 4.144071 22 H 3.862265 3.382434 2.049420 2.798673 4.093729 23 H 2.530479 4.309609 3.262389 2.054793 2.821437 24 H 3.315648 4.061288 2.689838 2.053346 3.366406 25 H 3.920915 4.261707 3.221383 2.052684 2.889607 26 H 3.914168 4.024863 4.338040 3.343742 2.057550 27 H 3.362648 4.339327 4.092186 2.750712 2.058218 28 H 4.585224 4.123132 4.197345 3.050508 2.055810 29 H 5.384236 2.688568 4.076043 4.360708 3.387645 30 H 4.761347 3.283201 4.341471 4.105705 2.816664 31 H 5.611807 3.124659 4.233064 4.090098 2.926295 11 12 13 14 15 11 C 0.000000 12 C 2.602026 0.000000 13 C 3.769474 3.163393 0.000000 14 C 3.769971 5.168338 3.246669 0.000000 15 C 2.585705 5.134335 5.184219 3.200500 0.000000 16 C 1.496718 3.203802 5.163378 5.147838 3.130331 17 H 3.363047 0.990330 2.767780 5.311385 5.785646 18 H 2.791795 0.990128 4.002983 5.803421 5.362442 19 H 2.970903 0.991321 3.581735 5.559065 5.433966 20 H 4.069880 2.853088 0.989872 4.140434 5.819434 21 H 4.143358 3.445918 0.990454 3.534304 5.507421 22 H 4.370313 4.064222 0.989670 2.968934 5.399720 23 H 4.113740 5.739476 3.969340 0.989010 3.120937 24 H 4.357851 5.297692 2.823880 0.989257 4.155651 25 H 4.118551 5.637799 3.828959 0.991419 3.223487 26 H 2.714187 5.304905 5.802787 4.073210 0.989666 27 H 3.351897 5.801347 5.383565 2.886481 0.990162 28 H 2.987836 5.456775 5.544415 3.543014 0.991135 29 H 2.052362 2.808752 5.308632 5.822295 4.084222 30 H 2.053501 3.991674 5.776483 5.390623 2.974788 31 H 2.049622 3.703301 5.576891 5.394166 3.216823 16 17 18 19 20 16 C 0.000000 17 H 4.135420 0.000000 18 H 3.012363 1.615589 0.000000 19 H 3.377277 1.617345 1.617360 0.000000 20 H 5.344485 2.192311 3.616932 3.364640 0.000000 21 H 5.476020 3.102897 4.389512 3.594917 1.617731 22 H 5.828631 3.640255 4.836374 4.550383 1.617020 23 H 5.406994 5.901934 6.259399 6.227722 4.777591 24 H 5.811600 5.259378 6.006583 5.706416 3.727087 25 H 5.389486 5.861318 6.317370 5.878554 4.780976 26 H 2.836279 6.025148 5.351089 5.644929 6.325156 27 H 4.048574 6.347349 6.068100 6.175799 6.079894 28 H 3.371241 6.160388 5.753974 5.584687 6.238122 29 H 0.990569 3.752641 2.378721 2.968285 5.312062 30 H 0.990395 4.867413 3.684790 4.289889 5.971099 31 H 0.990842 4.668913 3.642837 3.624560 5.847548 21 22 23 24 25 21 H 0.000000 22 H 1.616995 0.000000 23 H 4.397752 3.591455 0.000000 24 H 3.097017 2.312078 1.617246 0.000000 25 H 3.884789 3.643516 1.617508 1.616484 0.000000 26 H 6.199510 6.066534 3.898236 5.001669 4.188480 27 H 5.755181 5.418557 2.546623 3.857543 2.925101 28 H 5.701053 5.820908 3.624495 4.498148 3.290305 29 H 5.631948 6.054809 6.125760 6.383608 6.134515 30 H 6.188161 6.337299 5.473136 6.127152 5.668529 31 H 5.731951 6.274627 5.727217 6.102411 5.457843 26 27 28 29 30 26 H 0.000000 27 H 1.617465 0.000000 28 H 1.618162 1.617009 0.000000 29 H 3.776111 4.973206 4.348609 0.000000 30 H 2.390689 3.824588 3.353962 1.617231 0.000000 31 H 3.005296 4.200816 3.156603 1.618506 1.617130 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.153314 -0.092368 -0.503685 2 16 0 1.364851 -1.636644 0.158104 3 16 0 3.336943 -0.934508 -0.313971 4 16 0 3.234387 0.924022 0.389345 5 16 0 1.353453 1.585785 -0.433253 6 8 0 -0.504027 -0.398272 -2.141866 7 6 0 -1.062965 0.757664 1.543115 8 6 0 -1.747693 1.327785 0.384520 9 6 0 -2.451286 0.230359 -0.243533 10 6 0 -2.105479 -0.957215 0.429809 11 6 0 -1.273104 -0.634035 1.554332 12 6 0 -0.329132 1.569532 2.566138 13 6 0 -1.886692 2.787713 0.096908 14 6 0 -3.352363 0.331131 -1.438629 15 6 0 -2.614676 -2.344815 0.154587 16 6 0 -0.818255 -1.596456 2.606485 17 1 0 -0.100224 2.454227 2.184472 18 1 0 0.502435 1.101667 2.830622 19 1 0 -0.905242 1.693795 3.363240 20 1 0 -1.067786 3.260321 0.389963 21 1 0 -2.669286 3.145293 0.587501 22 1 0 -2.016598 2.921996 -0.874966 23 1 0 -3.031702 -0.279330 -2.147610 24 1 0 -3.350657 1.261624 -1.774498 25 1 0 -4.273975 0.077827 -1.175226 26 1 0 -1.923821 -3.006614 0.407926 27 1 0 -2.823435 -2.435748 -0.809037 28 1 0 -3.436328 -2.503069 0.685804 29 1 0 -0.130549 -1.165380 3.174341 30 1 0 -0.433750 -2.401740 2.176884 31 1 0 -1.592628 -1.859511 3.165874 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5021287 0.2805226 0.2628262 Standard basis: def2TZVPP (5D, 7F) There are 884 symmetry adapted cartesian basis functions of A symmetry. There are 775 symmetry adapted basis functions of A symmetry. 775 basis functions, 1192 primitive gaussians, 884 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1967.5709018389 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36805 LenP2D= 76941. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 775 RedAO= T EigKep= 4.63D-06 NBF= 775 NBsUse= 775 1.00D-06 EigRej= -1.00D+00 NBFU= 775 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000277 -0.001229 0.000568 Ang= 0.16 deg. ExpMin= 4.40D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 75. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 18960588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1217 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 632. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1273 187. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.01744 SCF Done: E(RMN15L) = -2135.74250186 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0268 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36805 LenP2D= 76941. LDataN: DoStor=T MaxTD1=10 Len= 848 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.002780457 -0.003841073 -0.001059311 2 16 0.002751984 0.003536069 -0.001560259 3 16 -0.001786341 0.000026751 0.002124509 4 16 -0.000724735 -0.003454962 -0.002684462 5 16 0.002776183 0.003031756 -0.002034817 6 8 -0.002722632 -0.000967482 -0.000850793 7 6 0.001324711 -0.011762963 0.001904548 8 6 -0.008805677 0.016428348 -0.001150653 9 6 0.007917809 -0.016763134 -0.001971569 10 6 -0.010524159 0.016547772 0.002129677 11 6 0.003595113 -0.005168867 -0.006265599 12 6 -0.058097955 0.000795367 0.073357372 13 6 -0.037885473 0.084021672 0.015483580 14 6 0.043217006 0.057133792 -0.063579652 15 6 0.072874262 -0.052758608 -0.034306516 16 6 0.013255911 -0.083049698 0.044458479 17 1 0.065173563 -0.068490879 0.010170520 18 1 0.048062134 0.085577504 -0.003788227 19 1 -0.046465915 -0.012748633 -0.083343555 20 1 0.090856965 0.008516240 -0.031360107 21 1 -0.050465220 -0.051826643 -0.065118712 22 1 0.002197557 -0.049127643 0.083416256 23 1 -0.000785786 0.041411202 0.089687655 24 1 0.046609933 -0.084665483 0.005916025 25 1 -0.090548544 -0.015963886 -0.026283141 26 1 0.022744455 0.094481906 0.004093309 27 1 -0.018885530 -0.030923461 0.089965017 28 1 -0.080158975 -0.009936926 -0.053163877 29 1 0.074922723 0.018162196 -0.056737060 30 1 -0.006176743 0.071286667 0.064753962 31 1 -0.081466166 0.000493097 -0.052202599 ------------------------------------------------------------------- Cartesian Forces: Max 0.094481906 RMS 0.044823725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098760595 RMS 0.025352752 Search for a local minimum. Step number 2 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.43D-01 DEPred=-1.49D-01 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0062D-01 Trust test= 9.60D-01 RLast= 3.00D-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)= 0.04312917 RMS(Int)= 0.00010100 Iteration 2 RMS(Cart)= 0.00013955 RMS(Int)= 0.00001028 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27912 0.00308 0.00576 0.00000 0.00576 4.28488 R2 4.26405 0.00126 0.00248 0.00000 0.00248 4.26653 R3 3.21821 0.00003 0.00024 0.00000 0.00024 3.21845 R4 4.52723 -0.00184 -0.00462 0.00000 -0.00462 4.52261 R5 4.37005 -0.00345 -0.00711 0.00000 -0.00710 4.36295 R6 4.41263 0.00117 0.00184 0.00000 0.00182 4.41444 R7 4.40364 0.00303 0.00552 0.00000 0.00555 4.40919 R8 4.54430 -0.00087 -0.00248 0.00000 -0.00252 4.54178 R9 4.05521 -0.00075 -0.00114 0.00000 -0.00114 4.05407 R10 3.76018 0.00232 0.00337 0.00000 0.00338 3.76355 R11 4.07608 -0.00303 -0.00520 0.00000 -0.00520 4.07088 R12 2.76200 -0.00015 -0.00087 0.00000 -0.00087 2.76112 R13 2.65983 0.00485 0.00825 0.00000 0.00824 2.66807 R14 2.83094 0.00850 0.01692 0.00000 0.01692 2.84786 R15 2.73445 -0.00145 -0.00200 0.00000 -0.00199 2.73246 R16 2.82413 0.00925 0.01766 0.00000 0.01766 2.84179 R17 2.66130 0.01300 0.02154 0.00000 0.02157 2.68287 R18 2.83481 0.00574 0.01213 0.00000 0.01213 2.84693 R19 2.71348 0.00913 0.01638 0.00000 0.01641 2.72989 R20 2.84117 0.00572 0.01284 0.00000 0.01284 2.85401 R21 2.82839 0.00598 0.01213 0.00000 0.01213 2.84052 R22 1.87145 0.09506 0.15208 0.00000 0.15208 2.02353 R23 1.87107 0.09818 0.15630 0.00000 0.15630 2.02737 R24 1.87333 0.09627 0.15345 0.00000 0.15345 2.02678 R25 1.87059 0.09645 0.15401 0.00000 0.15401 2.02460 R26 1.87169 0.09733 0.15492 0.00000 0.15492 2.02661 R27 1.87021 0.09679 0.15431 0.00000 0.15431 2.02452 R28 1.86896 0.09876 0.15705 0.00000 0.15705 2.02601 R29 1.86942 0.09679 0.15436 0.00000 0.15436 2.02378 R30 1.87351 0.09563 0.15260 0.00000 0.15260 2.02611 R31 1.87020 0.09726 0.15490 0.00000 0.15490 2.02510 R32 1.87113 0.09695 0.15450 0.00000 0.15450 2.02563 R33 1.87297 0.09669 0.15404 0.00000 0.15404 2.02701 R34 1.87190 0.09570 0.15287 0.00000 0.15287 2.02477 R35 1.87158 0.09643 0.15381 0.00000 0.15381 2.02538 R36 1.87242 0.09675 0.15417 0.00000 0.15417 2.02659 A1 1.62119 -0.00067 -0.00158 0.00000 -0.00159 1.61961 A2 1.87203 0.00125 0.00251 0.00000 0.00251 1.87454 A3 1.82023 -0.00032 -0.00082 0.00000 -0.00082 1.81941 A4 2.44776 -0.00006 -0.00033 0.00000 -0.00034 2.44742 A5 2.37675 0.00215 0.00364 0.00000 0.00364 2.38039 A6 1.76346 -0.00065 -0.00096 0.00000 -0.00096 1.76250 A7 1.47913 -0.00064 -0.00102 0.00000 -0.00102 1.47812 A8 1.87668 0.00222 0.00439 0.00000 0.00438 1.88106 A9 1.53379 -0.00307 -0.00617 0.00000 -0.00617 1.52762 A10 1.56247 -0.00105 -0.00196 0.00000 -0.00195 1.56052 A11 2.15423 -0.00159 -0.00256 0.00000 -0.00255 2.15168 A12 2.53732 0.00078 0.00109 0.00000 0.00110 2.53842 A13 2.03953 -0.00203 -0.00416 0.00000 -0.00415 2.03538 A14 2.51050 -0.00031 -0.00034 0.00000 -0.00035 2.51015 A15 1.91537 -0.00113 -0.00200 0.00000 -0.00199 1.91337 A16 1.50007 -0.00241 -0.00435 0.00000 -0.00433 1.49573 A17 1.71748 -0.00251 -0.00456 0.00000 -0.00456 1.71292 A18 2.32799 -0.00030 -0.00049 0.00000 -0.00050 2.32750 A19 1.02641 0.00214 0.00419 0.00000 0.00417 1.03058 A20 1.01379 0.00366 0.00690 0.00000 0.00691 1.02069 A21 1.04313 0.00213 0.00370 0.00000 0.00370 1.04683 A22 1.03395 0.00070 0.00097 0.00000 0.00096 1.03491 A23 1.02104 0.00262 0.00442 0.00000 0.00440 1.02544 A24 1.90573 -0.00137 -0.00275 0.00000 -0.00276 1.90297 A25 1.75228 0.00023 0.00042 0.00000 0.00042 1.75269 A26 1.76880 -0.00108 -0.00256 0.00000 -0.00257 1.76623 A27 1.94554 0.00099 0.00201 0.00000 0.00201 1.94756 A28 2.20152 -0.00079 -0.00277 0.00000 -0.00275 2.19877 A29 1.89870 -0.00198 -0.00429 0.00000 -0.00431 1.89439 A30 2.16448 0.00272 0.00544 0.00000 0.00544 2.16993 A31 2.21873 -0.00068 -0.00099 0.00000 -0.00099 2.21774 A32 2.20201 -0.00053 -0.00168 0.00000 -0.00168 2.20033 A33 1.85045 0.00559 0.01032 0.00000 0.01032 1.86077 A34 2.18607 -0.00168 -0.00315 0.00000 -0.00315 2.18292 A35 2.22954 -0.00369 -0.00658 0.00000 -0.00657 2.22297 A36 2.10791 0.00098 0.00113 0.00000 0.00112 2.10903 A37 1.88875 -0.00084 -0.00148 0.00000 -0.00148 1.88727 A38 2.19803 0.00249 0.00434 0.00000 0.00433 2.20236 A39 2.19574 -0.00169 -0.00295 0.00000 -0.00295 2.19279 A40 2.15666 0.00142 0.00207 0.00000 0.00207 2.15873 A41 1.90391 -0.00493 -0.00905 0.00000 -0.00901 1.89489 A42 2.22381 0.00115 0.00141 0.00000 0.00140 2.22521 A43 2.15006 0.00388 0.00791 0.00000 0.00788 2.15794 A44 2.22049 0.00032 -0.00019 0.00000 -0.00020 2.22030 A45 1.87847 0.00218 0.00457 0.00000 0.00456 1.88303 A46 2.20934 0.00043 0.00053 0.00000 0.00052 2.20985 A47 2.19194 -0.00249 -0.00480 0.00000 -0.00478 2.18716 A48 1.91153 0.00271 0.00430 0.00000 0.00429 1.91582 A49 1.91531 0.00322 0.00612 0.00000 0.00611 1.92142 A50 1.90960 -0.00096 -0.00342 0.00000 -0.00342 1.90618 A51 1.90810 -0.00273 -0.00447 0.00000 -0.00450 1.90360 A52 1.90947 -0.00091 -0.00072 0.00000 -0.00071 1.90876 A53 1.90978 -0.00135 -0.00182 0.00000 -0.00181 1.90797 A54 1.90974 0.00241 0.00375 0.00000 0.00374 1.91347 A55 1.90800 0.00021 -0.00093 0.00000 -0.00093 1.90707 A56 1.91107 0.00337 0.00623 0.00000 0.00622 1.91729 A57 1.91204 -0.00158 -0.00219 0.00000 -0.00219 1.90985 A58 1.91191 -0.00267 -0.00433 0.00000 -0.00435 1.90756 A59 1.91104 -0.00173 -0.00250 0.00000 -0.00250 1.90854 A60 1.91228 0.00259 0.00454 0.00000 0.00453 1.91681 A61 1.90989 0.00256 0.00409 0.00000 0.00408 1.91397 A62 1.90663 -0.00045 -0.00217 0.00000 -0.00216 1.90446 A63 1.91414 -0.00214 -0.00329 0.00000 -0.00331 1.91083 A64 1.91150 -0.00156 -0.00229 0.00000 -0.00228 1.90922 A65 1.90935 -0.00099 -0.00087 0.00000 -0.00087 1.90848 A66 1.91122 0.00190 0.00283 0.00000 0.00282 1.91404 A67 1.91167 0.00298 0.00581 0.00000 0.00580 1.91747 A68 1.90712 0.00012 -0.00139 0.00000 -0.00139 1.90573 A69 1.91228 -0.00201 -0.00320 0.00000 -0.00322 1.90906 A70 1.91211 -0.00142 -0.00181 0.00000 -0.00181 1.91031 A71 1.90939 -0.00157 -0.00222 0.00000 -0.00222 1.90717 A72 1.91149 0.00201 0.00302 0.00000 0.00301 1.91450 A73 1.91335 0.00449 0.00834 0.00000 0.00833 1.92168 A74 1.90718 -0.00186 -0.00512 0.00000 -0.00511 1.90207 A75 1.91025 -0.00251 -0.00393 0.00000 -0.00396 1.90629 A76 1.91184 -0.00030 0.00049 0.00000 0.00049 1.91233 A77 1.90968 -0.00183 -0.00279 0.00000 -0.00277 1.90691 D1 -0.40560 -0.00139 -0.00289 0.00000 -0.00288 -0.40849 D2 1.50299 0.00093 0.00162 0.00000 0.00162 1.50460 D3 -1.95102 0.00197 0.00393 0.00000 0.00393 -1.94709 D4 -2.02403 0.00107 0.00213 0.00000 0.00213 -2.02190 D5 -2.99081 -0.00019 -0.00024 0.00000 -0.00022 -2.99103 D6 -2.99113 -0.00168 -0.00298 0.00000 -0.00299 -2.99411 D7 -2.44272 0.00061 0.00118 0.00000 0.00117 -2.44155 D8 -0.11027 0.00031 0.00049 0.00000 0.00049 -0.10978 D9 -2.01468 -0.00115 -0.00233 0.00000 -0.00233 -2.01702 D10 1.70853 -0.00012 -0.00056 0.00000 -0.00054 1.70799 D11 2.33841 0.00015 -0.00006 0.00000 -0.00005 2.33835 D12 2.57777 0.00097 0.00108 0.00000 0.00108 2.57885 D13 1.88353 -0.00143 -0.00311 0.00000 -0.00312 1.88041 D14 1.38327 -0.00077 -0.00151 0.00000 -0.00149 1.38178 D15 1.17188 -0.00202 -0.00425 0.00000 -0.00425 1.16762 D16 -0.44152 -0.00057 -0.00107 0.00000 -0.00108 -0.44260 D17 -2.49038 0.00027 0.00056 0.00000 0.00056 -2.48982 D18 -2.74228 0.00019 -0.00047 0.00000 -0.00048 -2.74275 D19 2.81687 -0.00184 -0.00347 0.00000 -0.00346 2.81341 D20 2.26710 -0.00047 -0.00091 0.00000 -0.00091 2.26619 D21 0.62748 0.00185 0.00395 0.00000 0.00395 0.63143 D22 -1.26584 -0.00000 0.00023 0.00000 0.00023 -1.26562 D23 -2.80721 0.00158 0.00319 0.00000 0.00319 -2.80402 D24 2.75769 -0.00017 -0.00013 0.00000 -0.00012 2.75757 D25 -2.12325 -0.00021 -0.00076 0.00000 -0.00076 -2.12401 D26 1.70247 0.00054 0.00140 0.00000 0.00142 1.70389 D27 -0.18874 -0.00029 -0.00060 0.00000 -0.00060 -0.18934 D28 2.80488 -0.00042 -0.00131 0.00000 -0.00132 2.80356 D29 -2.77746 0.00007 -0.00039 0.00000 -0.00038 -2.77784 D30 -0.98122 -0.00154 -0.00362 0.00000 -0.00362 -0.98484 D31 -2.93414 0.00019 0.00015 0.00000 0.00015 -2.93399 D32 0.93054 -0.00103 -0.00240 0.00000 -0.00239 0.92815 D33 -2.72771 -0.00187 -0.00383 0.00000 -0.00383 -2.73154 D34 2.81560 -0.00099 -0.00226 0.00000 -0.00227 2.81333 D35 0.03823 -0.00088 -0.00186 0.00000 -0.00186 0.03637 D36 -1.54273 0.00002 0.00008 0.00000 0.00007 -1.54266 D37 1.93802 0.00018 0.00054 0.00000 0.00054 1.93857 D38 -2.79599 -0.00066 -0.00123 0.00000 -0.00123 -2.79722 D39 2.74292 0.00031 0.00009 0.00000 0.00010 2.74301 D40 0.82904 0.00193 0.00459 0.00000 0.00459 0.83363 D41 -0.82749 -0.00178 -0.00408 0.00000 -0.00408 -0.83157 D42 0.61873 0.00042 0.00140 0.00000 0.00141 0.62013 D43 0.06673 -0.00064 -0.00188 0.00000 -0.00189 0.06484 D44 3.02294 0.00024 0.00079 0.00000 0.00080 3.02374 D45 -3.02406 -0.00175 -0.00478 0.00000 -0.00480 -3.02887 D46 -0.06786 -0.00086 -0.00212 0.00000 -0.00211 -0.06997 D47 -0.01851 0.00110 0.00264 0.00000 0.00265 -0.01585 D48 -3.07469 -0.00018 -0.00081 0.00000 -0.00082 -3.07551 D49 3.07028 0.00238 0.00590 0.00000 0.00590 3.07618 D50 0.01410 0.00109 0.00245 0.00000 0.00243 0.01652 D51 1.16977 0.00077 0.00169 0.00000 0.00169 1.17145 D52 -0.92495 0.00047 0.00076 0.00000 0.00075 -0.92420 D53 -3.02054 0.00073 0.00135 0.00000 0.00134 -3.01920 D54 -0.35462 0.00038 0.00129 0.00000 0.00131 -0.35331 D55 -2.44934 0.00008 0.00037 0.00000 0.00037 -2.44897 D56 1.73826 0.00035 0.00095 0.00000 0.00096 1.73923 D57 2.84729 -0.00092 -0.00211 0.00000 -0.00211 2.84519 D58 0.75258 -0.00122 -0.00303 0.00000 -0.00305 0.74953 D59 -1.34301 -0.00096 -0.00245 0.00000 -0.00245 -1.34546 D60 -0.09015 0.00012 0.00066 0.00000 0.00066 -0.08948 D61 3.08903 0.00120 0.00339 0.00000 0.00340 3.09243 D62 -3.04022 -0.00112 -0.00266 0.00000 -0.00266 -3.04288 D63 0.13896 -0.00004 0.00007 0.00000 0.00008 0.13904 D64 -1.07879 0.00012 0.00029 0.00000 0.00029 -1.07851 D65 3.11044 0.00046 0.00126 0.00000 0.00126 3.11169 D66 1.01689 0.00040 0.00109 0.00000 0.00110 1.01799 D67 0.61752 -0.00111 -0.00284 0.00000 -0.00284 0.61468 D68 -1.47644 -0.00078 -0.00187 0.00000 -0.00187 -1.47830 D69 2.71320 -0.00084 -0.00204 0.00000 -0.00203 2.71117 D70 -2.75004 0.00099 0.00230 0.00000 0.00228 -2.74775 D71 1.43919 0.00133 0.00326 0.00000 0.00325 1.44245 D72 -0.65435 0.00127 0.00309 0.00000 0.00309 -0.65126 D73 0.08132 0.00008 0.00004 0.00000 0.00005 0.08137 D74 3.11320 0.00132 0.00320 0.00000 0.00318 3.11638 D75 -3.09779 -0.00089 -0.00250 0.00000 -0.00247 -3.10026 D76 -0.06592 0.00035 0.00066 0.00000 0.00066 -0.06526 D77 0.62699 0.00013 0.00090 0.00000 0.00091 0.62790 D78 -1.47225 -0.00043 -0.00036 0.00000 -0.00037 -1.47262 D79 2.72099 -0.00049 -0.00046 0.00000 -0.00046 2.72054 D80 2.16177 0.00017 0.00000 0.00000 0.00001 2.16178 D81 0.06253 -0.00038 -0.00126 0.00000 -0.00127 0.06126 D82 -2.02741 -0.00044 -0.00136 0.00000 -0.00136 -2.02876 D83 -0.93579 0.00140 0.00313 0.00000 0.00314 -0.93265 D84 -3.03503 0.00085 0.00186 0.00000 0.00186 -3.03317 D85 1.15821 0.00079 0.00177 0.00000 0.00177 1.15999 D86 -0.03897 -0.00069 -0.00161 0.00000 -0.00163 -0.04060 D87 3.01829 0.00076 0.00213 0.00000 0.00211 3.02040 D88 -3.07645 -0.00170 -0.00418 0.00000 -0.00418 -3.08063 D89 -0.01919 -0.00025 -0.00044 0.00000 -0.00044 -0.01964 D90 1.00858 0.00070 0.00167 0.00000 0.00168 1.01026 D91 -1.08884 0.00016 0.00030 0.00000 0.00030 -1.08854 D92 3.10299 0.00019 0.00033 0.00000 0.00034 3.10333 D93 2.63554 -0.00035 -0.00094 0.00000 -0.00095 2.63460 D94 0.53813 -0.00089 -0.00232 0.00000 -0.00233 0.53579 D95 -1.55323 -0.00085 -0.00228 0.00000 -0.00229 -1.55552 D96 -0.63002 0.00053 0.00158 0.00000 0.00159 -0.62843 D97 -2.72743 -0.00002 0.00021 0.00000 0.00020 -2.72723 D98 1.46439 0.00002 0.00024 0.00000 0.00025 1.46464 D99 1.39286 0.00010 -0.00008 0.00000 -0.00007 1.39279 D100 -0.70326 -0.00082 -0.00224 0.00000 -0.00225 -0.70551 D101 -2.79604 -0.00017 -0.00078 0.00000 -0.00077 -2.79681 D102 -0.27427 0.00096 0.00254 0.00000 0.00254 -0.27173 D103 -2.37039 0.00004 0.00038 0.00000 0.00036 -2.37003 D104 1.82001 0.00068 0.00185 0.00000 0.00184 1.82186 D105 2.96746 -0.00080 -0.00201 0.00000 -0.00200 2.96546 D106 0.87134 -0.00172 -0.00417 0.00000 -0.00418 0.86716 D107 -1.22144 -0.00107 -0.00270 0.00000 -0.00270 -1.22414 Item Value Threshold Converged? Maximum Force 0.098761 0.000450 NO RMS Force 0.025353 0.000300 NO Maximum Displacement 0.164509 0.001800 NO RMS Displacement 0.043141 0.001200 NO Predicted change in Energy=-1.025596D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.116556 -2.106328 10.839230 2 16 0 1.618290 0.104925 10.842167 3 16 0 3.699583 0.349442 11.301343 4 16 0 4.501517 -0.986712 10.061178 5 16 0 3.255710 -2.704125 10.434139 6 8 0 0.748155 -2.547219 12.442521 7 6 0 0.652525 -2.601840 8.544270 8 6 0 0.405523 -3.762672 9.396527 9 6 0 -0.717724 -3.423617 10.241598 10 6 0 -1.059730 -2.067271 9.998829 11 6 0 -0.232667 -1.569564 8.924068 12 6 0 1.648497 -2.574177 7.413608 13 6 0 1.039266 -5.114921 9.219776 14 6 0 -1.378912 -4.329015 11.247941 15 6 0 -2.184872 -1.276907 10.623581 16 6 0 -0.380753 -0.227382 8.263731 17 1 0 2.368134 -3.356041 7.545663 18 1 0 2.156877 -1.629657 7.393371 19 1 0 1.132217 -2.719214 6.484776 20 1 0 2.044505 -4.998175 8.868059 21 1 0 0.474343 -5.679679 8.504217 22 1 0 1.049914 -5.636822 10.155325 23 1 0 -1.371949 -3.864931 12.214384 24 1 0 -0.852545 -5.260473 11.295203 25 1 0 -2.392079 -4.508441 10.946521 26 1 0 -1.917860 -0.239872 10.664360 27 1 0 -2.374043 -1.634814 11.616117 28 1 0 -3.070491 -1.394675 10.029961 29 1 0 0.460969 -0.043540 7.626755 30 1 0 -0.436944 0.544030 9.005683 31 1 0 -1.280511 -0.223112 7.680196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.267462 0.000000 3 S 3.593937 2.145323 0.000000 4 S 3.649228 3.180348 1.991586 0.000000 5 S 2.257751 3.276949 3.205204 2.154215 0.000000 6 O 1.703128 3.217473 4.289972 4.711019 3.216528 7 C 2.393261 3.679620 5.059256 4.441214 3.218484 8 C 2.308773 4.303368 5.602555 4.992482 3.212589 9 C 2.336022 4.274138 5.905221 5.762945 4.042638 10 C 2.333242 3.549851 5.494369 5.665594 4.383845 11 C 2.403407 3.147866 4.979619 4.903593 3.966903 12 C 3.498104 4.351267 5.279109 4.203498 3.423979 13 C 3.417635 5.496745 6.424131 5.453186 3.492741 14 C 3.366711 5.367280 6.905210 6.867229 4.978179 15 C 3.410847 4.052318 6.142571 6.716272 5.627857 16 C 3.522154 3.279471 5.119468 5.257752 4.905996 17 H 3.738424 4.838128 5.441368 4.061139 3.091291 18 H 3.630899 3.897825 4.644246 3.609419 3.407079 19 H 4.397402 5.215255 6.261576 5.210028 4.484074 20 H 3.620688 5.488205 6.103865 4.853069 3.030230 21 H 4.316660 6.343206 7.387583 6.377005 4.507164 22 H 3.596742 5.810547 6.646011 5.791887 3.680216 23 H 3.343111 5.155993 6.656952 6.886076 5.092345 24 H 3.746184 5.924336 7.224475 6.960878 4.914683 25 H 4.253490 6.113680 7.799568 7.791538 5.951102 26 H 3.566780 3.557366 5.684074 6.490762 5.735100 27 H 3.606961 4.423168 6.397287 7.078926 5.851036 28 H 4.323509 4.989303 7.105790 7.583054 6.472931 29 H 3.873614 3.420571 4.913823 4.810615 4.771865 30 H 3.577661 2.790962 4.734846 5.276896 5.121200 31 H 4.389981 4.302175 6.184000 6.299524 5.858065 6 7 8 9 10 6 O 0.000000 7 C 3.899806 0.000000 8 C 3.297393 1.461123 0.000000 9 C 2.785845 2.331056 1.445955 0.000000 10 C 3.077406 2.309398 2.320370 1.419712 0.000000 11 C 3.781181 1.411879 2.332429 2.325657 1.444595 12 C 5.108944 1.507025 2.624781 3.783924 3.778203 13 C 4.130850 2.630865 1.503811 2.644171 3.781650 14 C 3.020965 3.797329 2.633000 1.506533 2.603392 15 C 3.677619 3.758963 3.794053 2.628079 1.510277 16 C 4.911045 2.604692 3.794698 3.773782 2.618542 17 H 5.220895 2.123523 2.728165 4.098189 4.407857 18 H 5.321685 2.129033 3.410223 4.426513 4.162508 19 H 5.972588 2.117876 3.177292 4.246431 4.192640 20 H 4.523770 2.790138 2.119436 3.463488 4.416460 21 H 5.039595 3.083252 2.115625 3.086961 4.199611 22 H 3.855901 3.458979 2.122134 2.833772 4.149311 23 H 2.506641 4.377628 3.333194 2.124771 2.870147 24 H 3.352659 4.111106 2.726007 2.121862 3.452543 25 H 3.993178 4.321521 3.284087 2.115945 2.938126 26 H 3.948840 4.084183 4.406316 3.428599 2.125724 27 H 3.356121 4.419445 4.144918 2.798663 2.128394 28 H 4.661636 4.186331 4.253389 3.113986 2.120499 29 H 5.435300 2.724597 4.119115 4.433018 3.469113 30 H 4.772015 3.361003 4.405699 4.165159 2.862358 31 H 5.674213 3.184587 4.279834 4.137722 2.970812 11 12 13 14 15 11 C 0.000000 12 C 2.613334 0.000000 13 C 3.778202 3.176285 0.000000 14 C 3.785345 5.191028 3.252489 0.000000 15 C 2.604822 5.165420 5.205390 3.217882 0.000000 16 C 1.503140 3.216834 5.178660 5.169645 3.150435 17 H 3.443205 1.070807 2.768068 5.356668 5.875904 18 H 2.838408 1.072836 4.090461 5.886089 5.423050 19 H 3.022374 1.072524 3.637070 5.620051 5.496639 20 H 4.116312 2.854473 1.071373 4.222724 5.900621 21 H 4.191560 3.494597 1.072434 3.575872 5.563050 22 H 4.438873 4.153927 1.071329 2.967046 5.449033 23 H 4.170473 5.816923 4.042785 1.072117 3.144735 24 H 4.430501 5.342114 2.812033 1.070938 4.253818 25 H 4.170176 5.705183 3.888907 1.072173 3.254233 26 H 2.763435 5.360529 5.881965 4.165588 1.071635 27 H 3.440476 5.892734 5.431783 2.895611 1.071918 28 H 3.050710 5.523168 5.602386 3.599342 1.072648 29 H 2.119647 2.803530 5.347060 5.904528 4.183615 30 H 2.125011 4.075167 5.852243 5.446246 2.998109 31 H 2.111428 3.765324 5.628629 5.440306 3.254515 16 17 18 19 20 16 C 0.000000 17 H 4.226170 0.000000 18 H 3.027122 1.745916 0.000000 19 H 3.415112 1.748863 1.750030 0.000000 20 H 5.385867 2.133089 3.678892 3.421399 0.000000 21 H 5.524180 3.147152 4.524110 3.643528 1.749925 22 H 5.906520 3.708100 4.991105 4.689578 1.747609 23 H 5.460942 6.003677 6.378967 6.357037 4.914702 24 H 5.894439 5.297045 6.120762 5.791156 3.788499 25 H 5.437854 5.962674 6.450214 5.960635 4.923731 26 H 2.850591 6.148701 5.406880 5.737510 6.447362 27 H 4.146391 6.482242 6.193613 6.308759 6.195772 28 H 3.422985 6.292641 5.859368 5.655572 6.363836 29 H 1.071463 3.823156 2.333739 2.985619 5.347601 30 H 1.071786 5.021023 3.748649 4.412029 6.073925 31 H 1.072425 4.811024 3.725086 3.671622 5.938684 21 22 23 24 25 21 H 0.000000 22 H 1.749079 0.000000 23 H 4.524095 3.639333 0.000000 24 H 3.118648 2.249513 1.749918 0.000000 25 H 3.943732 3.707634 1.749927 1.748513 0.000000 26 H 6.323001 6.180119 3.980156 5.171005 4.304088 27 H 5.844498 5.465662 2.517049 3.945041 2.950663 28 H 5.766714 5.915172 3.709300 4.632981 3.316000 29 H 5.704050 6.166468 6.245715 6.511468 6.252685 30 H 6.310029 6.460291 5.532533 6.253549 5.754725 31 H 5.790737 6.392605 5.816361 6.215016 5.501682 26 27 28 29 30 26 H 0.000000 27 H 1.749230 0.000000 28 H 1.750597 1.748884 0.000000 29 H 3.863213 5.146305 4.480198 0.000000 30 H 2.357715 3.913320 3.426849 1.747263 0.000000 31 H 3.051512 4.322058 3.177733 1.751529 1.748436 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.157424 -0.093763 -0.502764 2 16 0 1.363858 -1.641278 0.154720 3 16 0 3.331652 -0.938315 -0.331119 4 16 0 3.235612 0.920210 0.378161 5 16 0 1.354159 1.581974 -0.435991 6 8 0 -0.521910 -0.400404 -2.137929 7 6 0 -1.046439 0.765708 1.546299 8 6 0 -1.739995 1.330146 0.390760 9 6 0 -2.454016 0.240078 -0.235908 10 6 0 -2.108453 -0.960278 0.438861 11 6 0 -1.263380 -0.629308 1.562767 12 6 0 -0.292485 1.579837 2.566039 13 6 0 -1.876086 2.798728 0.097173 14 6 0 -3.363503 0.343829 -1.432449 15 6 0 -2.625641 -2.352002 0.162171 16 6 0 -0.801652 -1.596034 2.617128 17 1 0 -0.040986 2.535091 2.152680 18 1 0 0.609166 1.072140 2.849315 19 1 0 -0.908867 1.718523 3.432728 20 1 0 -0.987388 3.311399 0.405757 21 1 0 -2.718194 3.190271 0.633515 22 1 0 -2.023922 2.947560 -0.953417 23 1 0 -3.026383 -0.319815 -2.204046 24 1 0 -3.361618 1.349580 -1.800376 25 1 0 -4.359411 0.074084 -1.140972 26 1 0 -1.880591 -3.073741 0.431233 27 1 0 -2.859451 -2.453349 -0.879016 28 1 0 -3.512110 -2.520499 0.742132 29 1 0 -0.051642 -1.133982 3.227068 30 1 0 -0.391884 -2.473653 2.158215 31 1 0 -1.639255 -1.873804 3.226520 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4986987 0.2799604 0.2620614 Standard basis: def2TZVPP (5D, 7F) There are 884 symmetry adapted cartesian basis functions of A symmetry. There are 775 symmetry adapted basis functions of A symmetry. 775 basis functions, 1192 primitive gaussians, 884 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1959.0578286679 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36744 LenP2D= 76711. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 775 RedAO= T EigKep= 4.93D-06 NBF= 775 NBsUse= 775 1.00D-06 EigRej= -1.00D+00 NBFU= 775 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 0.000469 -0.002465 0.001156 Ang= 0.32 deg. ExpMin= 4.40D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 75. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 19187523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2002. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1000 668. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2002. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2229 2082. EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.01846 SCF Done: E(RMN15L) = -2135.87218942 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0279 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36744 LenP2D= 76711. LDataN: DoStor=T MaxTD1=10 Len= 848 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.002217399 -0.002585490 -0.000066839 2 16 0.003141404 0.002452668 -0.001369515 3 16 -0.001621295 -0.000035419 0.001834194 4 16 -0.001266425 -0.002989560 -0.002170361 5 16 0.002654146 0.002893369 -0.001428903 6 8 -0.002131076 -0.000594388 -0.001109547 7 6 0.002625551 -0.008588849 -0.001242183 8 6 -0.004066539 0.006905116 -0.001937756 9 6 0.002932359 -0.011047918 0.000448840 10 6 -0.007642929 0.012468649 0.001399069 11 6 0.000801590 -0.001871697 -0.004702564 12 6 -0.013936555 0.002466346 0.022053054 13 6 -0.009297112 0.022818980 0.006986661 14 6 0.013694380 0.015980650 -0.016599800 15 6 0.022462728 -0.016281602 -0.006768925 16 6 0.005604196 -0.022000825 0.013705197 17 1 0.014039543 -0.012206993 -0.000057666 18 1 0.011267505 0.016937720 -0.002393066 19 1 -0.008683418 -0.002334256 -0.018249340 20 1 0.018271277 -0.000929454 -0.005714428 21 1 -0.009242725 -0.012072148 -0.013765826 22 1 0.001583593 -0.011869837 0.015494350 23 1 -0.001767718 0.006943887 0.018972869 24 1 0.007699578 -0.017339526 0.003001262 25 1 -0.019125496 -0.003916917 -0.004307216 26 1 0.002636747 0.019635541 0.001496044 27 1 -0.005514116 -0.005163156 0.018438056 28 1 -0.017795452 -0.000846840 -0.010269572 29 1 0.014365822 0.005736372 -0.011612996 30 1 -0.002510300 0.016489976 0.010984581 31 1 -0.016961864 0.000945601 -0.011047673 ------------------------------------------------------------------- Cartesian Forces: Max 0.022818980 RMS 0.010424581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020467570 RMS 0.005337861 Search for a local minimum. Step number 3 out of a maximum of 186 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 --- 0.00307 0.00765 0.00807 0.00851 0.00852 Eigenvalues --- 0.00901 0.01931 0.02014 0.02224 0.02379 Eigenvalues --- 0.02912 0.02953 0.03877 0.04099 0.04242 Eigenvalues --- 0.04533 0.04699 0.04781 0.05071 0.05842 Eigenvalues --- 0.06013 0.06042 0.06045 0.06052 0.06078 Eigenvalues --- 0.06108 0.06116 0.06117 0.06146 0.06158 Eigenvalues --- 0.07683 0.08469 0.09057 0.09242 0.09683 Eigenvalues --- 0.13336 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16511 0.18808 0.21232 0.21826 Eigenvalues --- 0.21928 0.22027 0.22909 0.23262 0.23966 Eigenvalues --- 0.31017 0.31394 0.32374 0.32709 0.33063 Eigenvalues --- 0.33080 0.33482 0.34440 0.34555 0.36621 Eigenvalues --- 0.38321 0.50019 0.51474 0.57462 0.57538 Eigenvalues --- 0.57613 0.57657 0.57669 0.57716 0.57773 Eigenvalues --- 0.57824 0.57866 0.57913 0.57953 0.57974 Eigenvalues --- 0.58030 0.58232 RFO step: Lambda=-4.15556690D-03 EMin= 3.07229512D-03 Quartic linear search produced a step of 0.35861. Iteration 1 RMS(Cart)= 0.03945435 RMS(Int)= 0.00071383 Iteration 2 RMS(Cart)= 0.00085520 RMS(Int)= 0.00017775 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00017775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28488 0.00231 0.00207 0.01183 0.01393 4.29882 R2 4.26653 0.00101 0.00089 0.00647 0.00737 4.27390 R3 3.21845 -0.00043 0.00009 -0.00112 -0.00104 3.21741 R4 4.52261 -0.00183 -0.00166 -0.03176 -0.03337 4.48924 R5 4.36295 -0.00250 -0.00255 -0.01568 -0.01791 4.34504 R6 4.41444 0.00072 0.00065 -0.00091 -0.00035 4.41409 R7 4.40919 0.00168 0.00199 -0.00395 -0.00216 4.40703 R8 4.54178 -0.00070 -0.00090 -0.00172 -0.00278 4.53900 R9 4.05407 -0.00102 -0.00041 -0.00626 -0.00668 4.04739 R10 3.76355 0.00159 0.00121 0.00242 0.00363 3.76718 R11 4.07088 -0.00295 -0.00187 -0.01558 -0.01748 4.05339 R12 2.76112 0.00006 -0.00031 0.00154 0.00113 2.76225 R13 2.66807 0.00211 0.00295 0.00725 0.01033 2.67840 R14 2.84786 0.00085 0.00607 -0.00310 0.00297 2.85084 R15 2.73246 -0.00121 -0.00072 -0.00147 -0.00210 2.73036 R16 2.84179 0.00204 0.00633 0.00104 0.00737 2.84916 R17 2.68287 0.00603 0.00773 0.01095 0.01877 2.70164 R18 2.84693 -0.00051 0.00435 -0.00647 -0.00212 2.84482 R19 2.72989 0.00384 0.00588 0.00493 0.01079 2.74068 R20 2.85401 -0.00152 0.00460 -0.01059 -0.00598 2.84803 R21 2.84052 0.00011 0.00435 -0.00414 0.00022 2.84074 R22 2.02353 0.01834 0.05454 -0.00228 0.05226 2.07579 R23 2.02737 0.02029 0.05605 0.00073 0.05678 2.08414 R24 2.02678 0.02030 0.05503 0.00167 0.05670 2.08348 R25 2.02460 0.01891 0.05523 -0.00163 0.05360 2.07820 R26 2.02661 0.02041 0.05556 0.00141 0.05697 2.08357 R27 2.02452 0.01933 0.05534 -0.00084 0.05450 2.07902 R28 2.02601 0.02010 0.05632 -0.00001 0.05631 2.08231 R29 2.02378 0.01899 0.05535 -0.00162 0.05374 2.07752 R30 2.02611 0.01994 0.05472 0.00115 0.05588 2.08199 R31 2.02510 0.01972 0.05555 -0.00016 0.05539 2.08048 R32 2.02563 0.01977 0.05540 0.00009 0.05550 2.08113 R33 2.02701 0.02047 0.05524 0.00185 0.05709 2.08410 R34 2.02477 0.01918 0.05482 -0.00066 0.05416 2.07893 R35 2.02538 0.01960 0.05516 -0.00003 0.05513 2.08051 R36 2.02659 0.02024 0.05529 0.00130 0.05659 2.08318 A1 1.61961 -0.00087 -0.00057 -0.01178 -0.01249 1.60712 A2 1.87454 0.00101 0.00090 0.00968 0.01060 1.88514 A3 1.81941 -0.00018 -0.00029 -0.00730 -0.00765 1.81175 A4 2.44742 0.00012 -0.00012 -0.00271 -0.00294 2.44448 A5 2.38039 0.00136 0.00130 0.00857 0.00989 2.39027 A6 1.76250 0.00011 -0.00034 0.00566 0.00538 1.76788 A7 1.47812 0.00007 -0.00036 0.00236 0.00210 1.48021 A8 1.88106 0.00167 0.00157 0.01044 0.01199 1.89305 A9 1.52762 -0.00186 -0.00221 -0.01278 -0.01495 1.51266 A10 1.56052 -0.00054 -0.00070 -0.00565 -0.00628 1.55424 A11 2.15168 -0.00075 -0.00092 -0.00341 -0.00427 2.14740 A12 2.53842 0.00012 0.00039 -0.00181 -0.00133 2.53709 A13 2.03538 -0.00123 -0.00149 -0.00607 -0.00753 2.02785 A14 2.51015 -0.00047 -0.00013 0.00177 0.00161 2.51176 A15 1.91337 -0.00103 -0.00071 -0.00326 -0.00395 1.90942 A16 1.49573 -0.00157 -0.00155 -0.00481 -0.00636 1.48938 A17 1.71292 -0.00159 -0.00163 -0.00759 -0.00925 1.70367 A18 2.32750 -0.00062 -0.00018 -0.00553 -0.00573 2.32176 A19 1.03058 0.00112 0.00149 0.00681 0.00826 1.03884 A20 1.02069 0.00186 0.00248 0.01069 0.01320 1.03389 A21 1.04683 0.00096 0.00133 0.00557 0.00693 1.05377 A22 1.03491 0.00026 0.00034 0.00085 0.00113 1.03604 A23 1.02544 0.00105 0.00158 -0.00025 0.00127 1.02671 A24 1.90297 -0.00070 -0.00099 -0.00566 -0.00700 1.89597 A25 1.75269 -0.00022 0.00015 -0.01568 -0.01606 1.73663 A26 1.76623 -0.00069 -0.00092 -0.01841 -0.02002 1.74621 A27 1.94756 0.00080 0.00072 -0.00130 -0.00115 1.94640 A28 2.19877 -0.00101 -0.00099 -0.02814 -0.02909 2.16968 A29 1.89439 -0.00143 -0.00154 -0.00756 -0.00918 1.88522 A30 2.16993 0.00212 0.00195 0.02756 0.02992 2.19985 A31 2.21774 -0.00065 -0.00036 -0.01920 -0.02006 2.19768 A32 2.20033 -0.00077 -0.00060 -0.01582 -0.01637 2.18395 A33 1.86077 0.00285 0.00370 0.00593 0.00954 1.87031 A34 2.18292 -0.00044 -0.00113 0.01210 0.01092 2.19385 A35 2.22297 -0.00223 -0.00236 -0.01346 -0.01601 2.20696 A36 2.10903 0.00049 0.00040 -0.00597 -0.00559 2.10344 A37 1.88727 -0.00037 -0.00053 0.00240 0.00184 1.88911 A38 2.20236 0.00158 0.00155 0.01056 0.01207 2.21443 A39 2.19279 -0.00124 -0.00106 -0.01366 -0.01483 2.17796 A40 2.15873 0.00055 0.00074 -0.01246 -0.01177 2.14695 A41 1.89489 -0.00250 -0.00323 -0.00960 -0.01291 1.88199 A42 2.22521 0.00007 0.00050 -0.01258 -0.01228 2.21293 A43 2.15794 0.00249 0.00283 0.02324 0.02627 2.18421 A44 2.22030 0.00012 -0.00007 -0.00313 -0.00321 2.21708 A45 1.88303 0.00144 0.00163 0.00869 0.01017 1.89320 A46 2.20985 0.00026 0.00018 0.00473 0.00482 2.21467 A47 2.18716 -0.00162 -0.00172 -0.01143 -0.01324 2.17392 A48 1.91582 0.00361 0.00154 0.02636 0.02766 1.94348 A49 1.92142 0.00293 0.00219 0.01838 0.02038 1.94180 A50 1.90618 0.00062 -0.00123 0.00576 0.00446 1.91064 A51 1.90360 -0.00321 -0.00161 -0.02112 -0.02306 1.88055 A52 1.90876 -0.00196 -0.00025 -0.01301 -0.01338 1.89538 A53 1.90797 -0.00204 -0.00065 -0.01674 -0.01740 1.89057 A54 1.91347 0.00323 0.00134 0.02242 0.02352 1.93699 A55 1.90707 0.00148 -0.00033 0.01127 0.01080 1.91786 A56 1.91729 0.00347 0.00223 0.02373 0.02570 1.94299 A57 1.90985 -0.00248 -0.00078 -0.01861 -0.01951 1.89034 A58 1.90756 -0.00330 -0.00156 -0.02229 -0.02418 1.88338 A59 1.90854 -0.00244 -0.00090 -0.01676 -0.01781 1.89073 A60 1.91681 0.00280 0.00163 0.01857 0.01998 1.93679 A61 1.91397 0.00339 0.00146 0.02603 0.02723 1.94120 A62 1.90446 0.00073 -0.00078 0.00435 0.00354 1.90800 A63 1.91083 -0.00267 -0.00119 -0.01442 -0.01602 1.89481 A64 1.90922 -0.00231 -0.00082 -0.02109 -0.02189 1.88732 A65 1.90848 -0.00196 -0.00031 -0.01362 -0.01402 1.89446 A66 1.91404 0.00257 0.00101 0.01826 0.01909 1.93313 A67 1.91747 0.00271 0.00208 0.01877 0.02065 1.93812 A68 1.90573 0.00164 -0.00050 0.01145 0.01086 1.91659 A69 1.90906 -0.00233 -0.00116 -0.01306 -0.01450 1.89457 A70 1.91031 -0.00238 -0.00065 -0.01934 -0.02005 1.89025 A71 1.90717 -0.00223 -0.00080 -0.01631 -0.01722 1.88995 A72 1.91450 0.00281 0.00108 0.02210 0.02285 1.93735 A73 1.92168 0.00453 0.00299 0.03109 0.03377 1.95544 A74 1.90207 -0.00034 -0.00183 -0.00346 -0.00522 1.89685 A75 1.90629 -0.00300 -0.00142 -0.01442 -0.01649 1.88980 A76 1.91233 -0.00141 0.00018 -0.01252 -0.01230 1.90004 A77 1.90691 -0.00262 -0.00099 -0.02308 -0.02398 1.88293 D1 -0.40849 -0.00113 -0.00103 -0.00190 -0.00284 -0.41133 D2 1.50460 0.00050 0.00058 0.00662 0.00717 1.51177 D3 -1.94709 0.00102 0.00141 0.01457 0.01593 -1.93116 D4 -2.02190 0.00076 0.00076 0.02141 0.02218 -1.99972 D5 -2.99103 -0.00002 -0.00008 0.01496 0.01509 -2.97594 D6 -2.99411 -0.00091 -0.00107 0.00305 0.00198 -2.99213 D7 -2.44155 0.00004 0.00042 0.00324 0.00370 -2.43785 D8 -0.10978 0.00006 0.00017 -0.03119 -0.03108 -0.14086 D9 -2.01702 -0.00098 -0.00084 -0.03898 -0.03977 -2.05679 D10 1.70799 -0.00017 -0.00019 -0.03863 -0.03870 1.66929 D11 2.33835 0.00011 -0.00002 -0.03477 -0.03472 2.30364 D12 2.57885 0.00014 0.00039 -0.03884 -0.03837 2.54048 D13 1.88041 -0.00106 -0.00112 -0.04071 -0.04184 1.83857 D14 1.38178 -0.00031 -0.00053 -0.03448 -0.03494 1.34684 D15 1.16762 -0.00221 -0.00152 -0.04552 -0.04705 1.12057 D16 -0.44260 -0.00085 -0.00039 -0.03037 -0.03078 -0.47338 D17 -2.48982 -0.00075 0.00020 -0.03111 -0.03095 -2.52077 D18 -2.74275 -0.00076 -0.00017 -0.03264 -0.03284 -2.77559 D19 2.81341 -0.00159 -0.00124 -0.03219 -0.03353 2.77987 D20 2.26619 -0.00025 -0.00033 -0.00438 -0.00464 2.26155 D21 0.63143 0.00176 0.00142 0.02103 0.02252 0.65395 D22 -1.26562 0.00030 0.00008 0.01236 0.01248 -1.25314 D23 -2.80402 0.00126 0.00115 0.01756 0.01878 -2.78524 D24 2.75757 0.00054 -0.00004 0.01726 0.01729 2.77486 D25 -2.12401 0.00009 -0.00027 -0.00303 -0.00342 -2.12743 D26 1.70389 0.00117 0.00051 0.01769 0.01822 1.72211 D27 -0.18934 0.00031 -0.00022 0.00880 0.00861 -0.18074 D28 2.80356 0.00019 -0.00047 0.00823 0.00777 2.81133 D29 -2.77784 0.00049 -0.00014 0.01135 0.01123 -2.76661 D30 -0.98484 -0.00150 -0.00130 -0.03032 -0.03160 -1.01644 D31 -2.93399 -0.00009 0.00005 -0.01543 -0.01533 -2.94932 D32 0.92815 -0.00083 -0.00086 -0.02093 -0.02178 0.90637 D33 -2.73154 -0.00139 -0.00137 -0.01934 -0.02078 -2.75232 D34 2.81333 -0.00117 -0.00081 -0.02065 -0.02146 2.79187 D35 0.03637 -0.00110 -0.00067 -0.02102 -0.02172 0.01464 D36 -1.54266 -0.00027 0.00002 -0.00952 -0.00946 -1.55212 D37 1.93857 0.00024 0.00019 -0.00651 -0.00630 1.93227 D38 -2.79722 -0.00068 -0.00044 -0.00720 -0.00763 -2.80485 D39 2.74301 -0.00019 0.00003 -0.00802 -0.00799 2.73502 D40 0.83363 0.00160 0.00165 0.03553 0.03696 0.87059 D41 -0.83157 -0.00152 -0.00146 -0.05010 -0.05133 -0.88290 D42 0.62013 0.00066 0.00050 0.05536 0.05582 0.67595 D43 0.06484 -0.00054 -0.00068 -0.01789 -0.01856 0.04628 D44 3.02374 0.00024 0.00029 0.00539 0.00612 3.02986 D45 -3.02887 -0.00137 -0.00172 -0.03416 -0.03624 -3.06511 D46 -0.06997 -0.00060 -0.00076 -0.01088 -0.01157 -0.08153 D47 -0.01585 0.00096 0.00095 0.02658 0.02764 0.01179 D48 -3.07551 0.00003 -0.00029 0.00122 0.00078 -3.07473 D49 3.07618 0.00192 0.00212 0.04507 0.04705 3.12322 D50 0.01652 0.00099 0.00087 0.01972 0.02018 0.03671 D51 1.17145 0.00052 0.00061 0.01271 0.01282 1.18427 D52 -0.92420 0.00038 0.00027 0.01066 0.01030 -0.91391 D53 -3.01920 0.00070 0.00048 0.01635 0.01631 -3.00288 D54 -0.35331 0.00025 0.00047 0.00683 0.00773 -0.34558 D55 -2.44897 0.00010 0.00013 0.00479 0.00521 -2.44376 D56 1.73923 0.00043 0.00035 0.01048 0.01122 1.75045 D57 2.84519 -0.00074 -0.00076 -0.01319 -0.01371 2.83148 D58 0.74953 -0.00089 -0.00109 -0.01524 -0.01623 0.73330 D59 -1.34546 -0.00057 -0.00088 -0.00954 -0.01022 -1.35568 D60 -0.08948 -0.00002 0.00024 0.00186 0.00214 -0.08735 D61 3.09243 0.00082 0.00122 0.02073 0.02210 3.11453 D62 -3.04288 -0.00108 -0.00095 -0.02571 -0.02651 -3.06939 D63 0.13904 -0.00024 0.00003 -0.00684 -0.00655 0.13248 D64 -1.07851 0.00021 0.00010 0.01691 0.01713 -1.06137 D65 3.11169 0.00038 0.00045 0.01914 0.01978 3.13147 D66 1.01799 0.00032 0.00039 0.01821 0.01883 1.03681 D67 0.61468 -0.00067 -0.00102 0.00299 0.00184 0.61652 D68 -1.47830 -0.00050 -0.00067 0.00522 0.00448 -1.47382 D69 2.71117 -0.00056 -0.00073 0.00429 0.00353 2.71470 D70 -2.74775 0.00085 0.00082 0.03398 0.03465 -2.71310 D71 1.44245 0.00101 0.00117 0.03621 0.03730 1.47974 D72 -0.65126 0.00096 0.00111 0.03528 0.03634 -0.61492 D73 0.08137 0.00037 0.00002 0.01362 0.01359 0.09496 D74 3.11638 0.00117 0.00114 0.02609 0.02694 -3.13986 D75 -3.10026 -0.00039 -0.00089 -0.00442 -0.00508 -3.10535 D76 -0.06526 0.00042 0.00024 0.00805 0.00827 -0.05699 D77 0.62790 0.00038 0.00033 0.01824 0.01870 0.64660 D78 -1.47262 -0.00020 -0.00013 0.00810 0.00791 -1.46472 D79 2.72054 -0.00030 -0.00016 0.00638 0.00621 2.72674 D80 2.16178 0.00020 0.00000 0.01244 0.01261 2.17439 D81 0.06126 -0.00038 -0.00046 0.00230 0.00181 0.06307 D82 -2.02876 -0.00047 -0.00049 0.00058 0.00011 -2.02865 D83 -0.93265 0.00115 0.00113 0.03402 0.03518 -0.89747 D84 -3.03317 0.00057 0.00067 0.02388 0.02439 -3.00879 D85 1.15999 0.00047 0.00064 0.02216 0.02269 1.18267 D86 -0.04060 -0.00080 -0.00058 -0.02497 -0.02562 -0.06622 D87 3.02040 0.00022 0.00076 0.00090 0.00150 3.02189 D88 -3.08063 -0.00141 -0.00150 -0.03429 -0.03587 -3.11651 D89 -0.01964 -0.00039 -0.00016 -0.00841 -0.00876 -0.02839 D90 1.01026 0.00060 0.00060 0.00611 0.00659 1.01685 D91 -1.08854 0.00017 0.00011 -0.00096 -0.00107 -1.08961 D92 3.10333 0.00025 0.00012 0.00056 0.00050 3.10382 D93 2.63460 -0.00033 -0.00034 -0.01341 -0.01360 2.62099 D94 0.53579 -0.00075 -0.00084 -0.02048 -0.02126 0.51453 D95 -1.55552 -0.00068 -0.00082 -0.01896 -0.01970 -1.57522 D96 -0.62843 0.00029 0.00057 -0.00148 -0.00077 -0.62920 D97 -2.72723 -0.00014 0.00007 -0.00854 -0.00843 -2.73566 D98 1.46464 -0.00006 0.00009 -0.00703 -0.00687 1.45777 D99 1.39279 -0.00003 -0.00002 -0.02263 -0.02245 1.37034 D100 -0.70551 -0.00094 -0.00081 -0.03828 -0.03925 -0.74477 D101 -2.79681 -0.00027 -0.00028 -0.02671 -0.02695 -2.82375 D102 -0.27173 0.00074 0.00091 -0.00499 -0.00397 -0.27570 D103 -2.37003 -0.00017 0.00013 -0.02064 -0.02078 -2.39081 D104 1.82186 0.00050 0.00066 -0.00907 -0.00847 1.81339 D105 2.96546 -0.00049 -0.00072 -0.03564 -0.03613 2.92933 D106 0.86716 -0.00141 -0.00150 -0.05129 -0.05294 0.81422 D107 -1.22414 -0.00073 -0.00097 -0.03972 -0.04063 -1.26477 Item Value Threshold Converged? Maximum Force 0.020468 0.000450 NO RMS Force 0.005338 0.000300 NO Maximum Displacement 0.203207 0.001800 NO RMS Displacement 0.039625 0.001200 NO Predicted change in Energy=-7.020091D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.107488 -2.115872 10.823009 2 16 0 1.641471 0.095362 10.809443 3 16 0 3.726602 0.298488 11.254670 4 16 0 4.470479 -1.016062 9.953645 5 16 0 3.245875 -2.719348 10.400893 6 8 0 0.728860 -2.556189 12.423489 7 6 0 0.664671 -2.606134 8.541116 8 6 0 0.398590 -3.767061 9.388508 9 6 0 -0.728219 -3.432319 10.228643 10 6 0 -1.071308 -2.064601 9.993003 11 6 0 -0.239920 -1.578713 8.908528 12 6 0 1.692464 -2.528144 7.439561 13 6 0 1.037206 -5.125360 9.245732 14 6 0 -1.392541 -4.321547 11.245608 15 6 0 -2.182214 -1.286556 10.650207 16 6 0 -0.390145 -0.232781 8.256092 17 1 0 2.461168 -3.304416 7.554064 18 1 0 2.200945 -1.549483 7.435677 19 1 0 1.196964 -2.665138 6.464223 20 1 0 2.083557 -5.036183 8.919211 21 1 0 0.489869 -5.720156 8.495851 22 1 0 1.025844 -5.674972 10.198714 23 1 0 -1.413134 -3.840333 12.236678 24 1 0 -0.869223 -5.284257 11.334772 25 1 0 -2.432224 -4.515171 10.936728 26 1 0 -1.924014 -0.218403 10.716997 27 1 0 -2.381602 -1.662983 11.665776 28 1 0 -3.107352 -1.382861 10.057630 29 1 0 0.476080 -0.005454 7.617148 30 1 0 -0.494982 0.575631 8.996086 31 1 0 -1.299756 -0.241783 7.633401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.274836 0.000000 3 S 3.588207 2.141789 0.000000 4 S 3.643499 3.157679 1.993505 0.000000 5 S 2.261651 3.265519 3.172912 2.144963 0.000000 6 O 1.702579 3.235541 4.301369 4.740446 3.233091 7 C 2.375601 3.660263 5.017533 4.359787 3.183427 8 C 2.299294 4.299083 5.575564 4.946479 3.198384 9 C 2.335835 4.289206 5.900601 5.739371 4.041216 10 C 2.332100 3.562469 5.495083 5.640247 4.385560 11 C 2.401934 3.155255 4.976100 4.857644 3.959669 12 C 3.458307 4.271006 5.165523 4.040344 3.349498 13 C 3.398494 5.483272 6.378622 5.401374 3.464321 14 C 3.360616 5.376296 6.895682 6.853496 4.979507 15 C 3.397024 4.068860 6.147508 6.694527 5.619538 16 C 3.518238 3.279442 5.120676 5.207771 4.899370 17 H 3.732437 4.777853 5.317587 3.877097 3.010400 18 H 3.604228 3.794841 4.508585 3.431542 3.354545 19 H 4.394168 5.167096 6.174993 5.060772 4.438282 20 H 3.620134 5.486453 6.050842 4.788405 2.985648 21 H 4.334511 6.363894 7.369641 6.332371 4.497734 22 H 3.614360 5.835130 6.640133 5.799225 3.702044 23 H 3.365377 5.182404 6.671661 6.914163 5.131577 24 H 3.769343 5.959853 7.231533 6.974053 4.938109 25 H 4.277748 6.153715 7.823269 7.801123 5.979374 26 H 3.577937 3.580458 5.699626 6.489107 5.751731 27 H 3.617889 4.473276 6.428572 7.092314 5.863816 28 H 4.346032 5.030078 7.138821 7.587416 6.501348 29 H 3.889741 3.399860 4.887724 4.736641 4.773492 30 H 3.626259 2.843124 4.795809 5.301529 5.179227 31 H 4.413688 4.341858 6.218502 6.267268 5.870273 6 7 8 9 10 6 O 0.000000 7 C 3.883225 0.000000 8 C 3.284266 1.461719 0.000000 9 C 2.776334 2.338904 1.444846 0.000000 10 C 3.064234 2.326984 2.329031 1.429646 0.000000 11 C 3.774778 1.417346 2.329580 2.327444 1.450303 12 C 5.076304 1.508597 2.647153 3.802134 3.791223 13 C 4.098031 2.642303 1.507711 2.636139 3.791107 14 C 3.000706 3.806447 2.639020 1.505413 2.601156 15 C 3.637425 3.780781 3.795437 2.626046 1.507111 16 C 4.900775 2.612791 3.794153 3.773897 2.614652 17 H 5.222263 2.165472 2.798830 4.164363 4.468103 18 H 5.297052 2.167636 3.461167 4.463825 4.184842 19 H 5.978616 2.144831 3.225380 4.297180 4.237687 20 H 4.501726 2.839249 2.161024 3.491859 4.465031 21 H 5.049173 3.119253 2.149361 3.117773 4.247567 22 H 3.842477 3.506543 2.165642 2.847301 4.180328 23 H 2.504409 4.415620 3.376357 2.160506 2.881692 24 H 3.343879 4.162894 2.774379 2.161730 3.493904 25 H 4.005062 4.355931 3.312124 2.139529 2.957702 26 H 3.926207 4.139687 4.444361 3.463765 2.158639 27 H 3.323691 4.464618 4.164440 2.815950 2.162484 28 H 4.657308 4.245512 4.292292 3.144805 2.148121 29 H 5.447116 2.766373 4.158534 4.473662 3.504167 30 H 4.801373 3.416932 4.451005 4.199674 2.880420 31 H 5.693568 3.205164 4.288632 4.152284 2.990415 11 12 13 14 15 11 C 0.000000 12 C 2.606414 0.000000 13 C 3.784636 3.230658 0.000000 14 C 3.783334 5.217235 3.247967 0.000000 15 C 2.625130 5.182945 5.203233 3.192062 0.000000 16 C 1.503254 3.205101 5.191729 5.163333 3.170763 17 H 3.479727 1.098460 2.864481 5.432598 5.934548 18 H 2.850959 1.102880 4.173426 5.925627 5.441913 19 H 3.036377 1.102529 3.716855 5.684265 5.553539 20 H 4.165665 2.938125 1.099737 4.243358 5.937412 21 H 4.225453 3.570844 1.102580 3.613965 5.606968 22 H 4.477285 4.237904 1.100171 2.962488 5.454694 23 H 4.191413 5.863354 4.074459 1.101913 3.103250 24 H 4.473672 5.415816 2.832632 1.099374 4.263120 25 H 4.188386 5.761207 3.907523 1.101743 3.250932 26 H 2.820846 5.399574 5.917066 4.171053 1.100944 27 H 3.492323 5.933583 5.434419 2.867533 1.101287 28 H 3.095313 5.586072 5.642946 3.603852 1.102861 29 H 2.157652 2.806259 5.401906 5.940213 4.231689 30 H 2.171157 4.103793 5.908573 5.463361 3.008423 31 H 2.129926 3.770730 5.648923 5.449874 3.312311 16 17 18 19 20 16 C 0.000000 17 H 4.249443 0.000000 18 H 3.020022 1.778066 0.000000 19 H 3.412634 1.787355 1.787844 0.000000 20 H 5.443491 2.237238 3.791006 3.526310 0.000000 21 H 5.562661 3.257113 4.631011 3.736393 1.785188 22 H 5.949474 3.830648 5.102440 4.799459 1.778746 23 H 5.468638 6.101172 6.431110 6.443208 4.966135 24 H 5.935081 5.413411 6.211071 5.903487 3.823007 25 H 5.449290 6.070719 6.520653 6.049540 4.973340 26 H 2.899829 6.225547 5.436370 5.814903 6.519483 27 H 4.199681 6.561470 6.237496 6.392699 6.233758 28 H 3.457085 6.400674 5.922873 5.751865 6.448899 29 H 1.100124 3.850675 2.322093 2.987110 5.439447 30 H 1.100960 5.086553 3.770811 4.446977 6.176345 31 H 1.102370 4.850831 3.742203 3.670591 6.007195 21 22 23 24 25 21 H 0.000000 22 H 1.785792 0.000000 23 H 4.598798 3.669852 0.000000 24 H 3.177516 2.243783 1.787230 0.000000 25 H 3.993557 3.721295 1.784327 1.786870 0.000000 26 H 6.405436 6.224502 3.960910 5.211248 4.332295 27 H 5.895288 5.464340 2.450452 3.938335 2.944325 28 H 5.847332 5.960322 3.695646 4.675597 3.322647 29 H 5.781879 6.253811 6.294084 6.595174 6.309944 30 H 6.391957 6.544408 5.553844 6.320427 5.782324 31 H 5.827448 6.442732 5.844021 6.269932 5.518723 26 27 28 29 30 26 H 0.000000 27 H 1.787842 0.000000 28 H 1.786341 1.786425 0.000000 29 H 3.926177 5.225432 4.549087 0.000000 30 H 2.373637 3.962066 3.433226 1.783843 0.000000 31 H 3.146237 4.410244 3.232082 1.791566 1.781218 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.174620 -0.092312 -0.502956 2 16 0 1.360686 -1.649860 0.122948 3 16 0 3.311221 -0.937168 -0.401210 4 16 0 3.218146 0.889555 0.391559 5 16 0 1.362041 1.566077 -0.443940 6 8 0 -0.589495 -0.385425 -2.127991 7 6 0 -0.980769 0.769529 1.558799 8 6 0 -1.707051 1.346375 0.429026 9 6 0 -2.459165 0.276543 -0.185271 10 6 0 -2.114349 -0.946399 0.470018 11 6 0 -1.241623 -0.623406 1.582405 12 6 0 -0.135918 1.528635 2.551700 13 6 0 -1.820188 2.816484 0.114112 14 6 0 -3.387159 0.386553 -1.365522 15 6 0 -2.652516 -2.319543 0.159800 16 6 0 -0.772753 -1.611958 2.613277 17 1 0 0.166850 2.506773 2.153967 18 1 0 0.780837 0.970645 2.805773 19 1 0 -0.712106 1.688759 3.477949 20 1 0 -0.891633 3.346811 0.370941 21 1 0 -2.645242 3.261889 0.694269 22 1 0 -2.019962 2.982424 -0.954967 23 1 0 -3.092546 -0.311900 -2.165259 24 1 0 -3.390506 1.406654 -1.775406 25 1 0 -4.411428 0.132840 -1.048756 26 1 0 -1.904774 -3.093434 0.392293 27 1 0 -2.927174 -2.405832 -0.903192 28 1 0 -3.552591 -2.514162 0.766668 29 1 0 0.040770 -1.190589 3.222293 30 1 0 -0.413143 -2.546604 2.155860 31 1 0 -1.619423 -1.862043 3.273449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5003956 0.2811655 0.2634471 Standard basis: def2TZVPP (5D, 7F) There are 884 symmetry adapted cartesian basis functions of A symmetry. There are 775 symmetry adapted basis functions of A symmetry. 775 basis functions, 1192 primitive gaussians, 884 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1960.2324638844 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36727 LenP2D= 76671. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 775 RedAO= T EigKep= 5.29D-06 NBF= 775 NBsUse= 775 1.00D-06 EigRej= -1.00D+00 NBFU= 775 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.004550 -0.008252 0.005248 Ang= -1.24 deg. ExpMin= 4.40D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 75. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 19233072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1329. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 2186 62. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1329. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1369 256. EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.01881 SCF Done: E(RMN15L) = -2135.88229664 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36727 LenP2D= 76671. LDataN: DoStor=T MaxTD1=10 Len= 848 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.002587852 0.000218446 0.000403797 2 16 0.002360712 0.001471775 -0.000453535 3 16 -0.001533772 0.001206627 0.000125965 4 16 -0.000872632 -0.002922876 0.000627083 5 16 0.003222769 0.001125607 -0.001723238 6 8 -0.001087276 -0.000063814 0.000246512 7 6 -0.000146710 -0.003532094 -0.001283685 8 6 0.000320702 -0.000735822 -0.000325518 9 6 0.001189258 -0.004424541 0.001956602 10 6 -0.001974971 0.004022768 -0.000844246 11 6 0.000078044 0.002356659 0.000215218 12 6 -0.001965406 0.000656345 0.002691087 13 6 -0.000790160 0.003141861 0.001300466 14 6 0.002252162 0.001712124 -0.002230448 15 6 0.003865682 -0.002624794 -0.000222127 16 6 0.001957562 -0.002623134 0.001853456 17 1 -0.000670734 0.000168329 -0.000255045 18 1 -0.000229368 -0.000309500 0.000280121 19 1 0.000393490 0.000280556 -0.000539456 20 1 -0.000304841 -0.000009570 -0.000195848 21 1 0.000498221 -0.000380688 -0.000264878 22 1 -0.000210521 0.000284314 -0.000676524 23 1 -0.000428996 -0.000237880 -0.000475672 24 1 -0.000690533 0.000673317 0.000374810 25 1 -0.000143200 -0.000301868 0.000301324 26 1 -0.000577903 -0.000181761 0.000016000 27 1 0.000080094 0.000186935 -0.000751530 28 1 -0.000587326 0.000553347 0.000269245 29 1 -0.000765055 0.000451003 0.000443291 30 1 -0.000666033 -0.000418718 -0.000299892 31 1 0.000014592 0.000257049 -0.000563335 ------------------------------------------------------------------- Cartesian Forces: Max 0.004424541 RMS 0.001433395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003416983 RMS 0.000670236 Search for a local minimum. Step number 4 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.01D-02 DEPred=-7.02D-03 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 8.4853D-01 1.0630D+00 Trust test= 1.44D+00 RLast= 3.54D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00318 0.00765 0.00806 0.00847 0.00851 Eigenvalues --- 0.00901 0.01929 0.02020 0.02381 0.02507 Eigenvalues --- 0.02907 0.02976 0.03936 0.04116 0.04212 Eigenvalues --- 0.04569 0.04788 0.04850 0.05099 0.05761 Eigenvalues --- 0.05800 0.05805 0.05818 0.05849 0.05867 Eigenvalues --- 0.05940 0.05985 0.05990 0.06009 0.06076 Eigenvalues --- 0.07774 0.08401 0.09028 0.09380 0.09702 Eigenvalues --- 0.13188 0.15707 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16159 0.16419 0.18718 0.21054 0.21815 Eigenvalues --- 0.21932 0.22016 0.22814 0.23184 0.23940 Eigenvalues --- 0.30669 0.31437 0.31899 0.32595 0.32934 Eigenvalues --- 0.33065 0.33445 0.34395 0.34531 0.36491 Eigenvalues --- 0.37919 0.40403 0.51477 0.57462 0.57539 Eigenvalues --- 0.57616 0.57658 0.57672 0.57718 0.57773 Eigenvalues --- 0.57829 0.57866 0.57916 0.57953 0.57974 Eigenvalues --- 0.58032 0.58233 RFO step: Lambda=-7.26674686D-04 EMin= 3.18281757D-03 Quartic linear search produced a step of 0.01004. Iteration 1 RMS(Cart)= 0.01482590 RMS(Int)= 0.00020206 Iteration 2 RMS(Cart)= 0.00020210 RMS(Int)= 0.00004381 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29882 0.00177 0.00014 0.00708 0.00721 4.30603 R2 4.27390 0.00212 0.00007 0.00970 0.00973 4.28363 R3 3.21741 0.00049 -0.00001 0.00095 0.00094 3.21834 R4 4.48924 -0.00035 -0.00033 0.00449 0.00415 4.49339 R5 4.34504 -0.00003 -0.00018 -0.00125 -0.00143 4.34360 R6 4.41409 0.00004 -0.00000 -0.00151 -0.00153 4.41256 R7 4.40703 -0.00048 -0.00002 -0.00523 -0.00528 4.40175 R8 4.53900 -0.00056 -0.00003 -0.01363 -0.01369 4.52531 R9 4.04739 -0.00114 -0.00007 -0.00629 -0.00634 4.04106 R10 3.76718 0.00120 0.00004 0.00368 0.00378 3.77096 R11 4.05339 -0.00236 -0.00018 -0.01041 -0.01060 4.04279 R12 2.76225 -0.00171 0.00001 -0.00481 -0.00477 2.75748 R13 2.67840 -0.00030 0.00010 -0.00041 -0.00027 2.67812 R14 2.85084 -0.00323 0.00003 -0.00971 -0.00968 2.84115 R15 2.73036 -0.00129 -0.00002 -0.00397 -0.00396 2.72641 R16 2.84916 -0.00309 0.00007 -0.00910 -0.00903 2.84014 R17 2.70164 0.00137 0.00019 0.00467 0.00487 2.70651 R18 2.84482 -0.00290 -0.00002 -0.00892 -0.00894 2.83588 R19 2.74068 -0.00109 0.00011 -0.00338 -0.00325 2.73742 R20 2.84803 -0.00342 -0.00006 -0.01068 -0.01074 2.83729 R21 2.84074 -0.00276 0.00000 -0.00836 -0.00836 2.83238 R22 2.07579 -0.00061 0.00052 0.00025 0.00078 2.07657 R23 2.08414 -0.00038 0.00057 0.00075 0.00132 2.08546 R24 2.08348 0.00026 0.00057 0.00187 0.00243 2.08591 R25 2.07820 -0.00024 0.00054 0.00094 0.00148 2.07968 R26 2.08357 0.00014 0.00057 0.00165 0.00223 2.08580 R27 2.07902 -0.00072 0.00055 0.00011 0.00065 2.07967 R28 2.08231 -0.00053 0.00057 0.00049 0.00106 2.08337 R29 2.07752 -0.00089 0.00054 -0.00020 0.00034 2.07786 R30 2.08199 0.00011 0.00056 0.00158 0.00214 2.08413 R31 2.08048 -0.00031 0.00056 0.00085 0.00140 2.08188 R32 2.08113 -0.00078 0.00056 0.00003 0.00059 2.08172 R33 2.08410 0.00030 0.00057 0.00194 0.00252 2.08662 R34 2.07893 -0.00076 0.00054 0.00002 0.00057 2.07950 R35 2.08051 -0.00045 0.00055 0.00060 0.00115 2.08166 R36 2.08318 0.00030 0.00057 0.00193 0.00250 2.08568 A1 1.60712 -0.00038 -0.00013 -0.00370 -0.00393 1.60319 A2 1.88514 0.00051 0.00011 0.00392 0.00403 1.88917 A3 1.81175 -0.00003 -0.00008 -0.00500 -0.00505 1.80671 A4 2.44448 -0.00038 -0.00003 -0.00561 -0.00567 2.43881 A5 2.39027 0.00046 0.00010 0.00638 0.00648 2.39675 A6 1.76788 0.00011 0.00005 0.00496 0.00508 1.77296 A7 1.48021 -0.00006 0.00002 -0.00293 -0.00283 1.47739 A8 1.89305 0.00029 0.00012 0.00292 0.00302 1.89607 A9 1.51266 0.00027 -0.00015 0.00262 0.00253 1.51519 A10 1.55424 0.00011 -0.00006 -0.00361 -0.00360 1.55065 A11 2.14740 -0.00030 -0.00004 -0.00585 -0.00582 2.14158 A12 2.53709 -0.00001 -0.00001 0.00002 0.00005 2.53714 A13 2.02785 0.00012 -0.00008 0.00326 0.00323 2.03108 A14 2.51176 -0.00061 0.00002 -0.00092 -0.00094 2.51082 A15 1.90942 -0.00012 -0.00004 0.00329 0.00327 1.91269 A16 1.48938 -0.00028 -0.00006 -0.00060 -0.00064 1.48874 A17 1.70367 -0.00027 -0.00009 -0.00520 -0.00530 1.69837 A18 2.32176 -0.00044 -0.00006 -0.00529 -0.00537 2.31639 A19 1.03884 -0.00044 0.00008 -0.00251 -0.00241 1.03643 A20 1.03389 -0.00033 0.00013 -0.00167 -0.00153 1.03236 A21 1.05377 -0.00011 0.00007 0.00075 0.00083 1.05459 A22 1.03604 -0.00012 0.00001 0.00229 0.00229 1.03834 A23 1.02671 0.00009 0.00001 0.00237 0.00238 1.02909 A24 1.89597 0.00025 -0.00007 0.00101 0.00075 1.89672 A25 1.73663 -0.00003 -0.00016 0.00287 0.00259 1.73922 A26 1.74621 0.00088 -0.00020 0.01066 0.01027 1.75648 A27 1.94640 0.00001 -0.00001 0.00694 0.00656 1.95296 A28 2.16968 -0.00027 -0.00029 -0.00420 -0.00452 2.16516 A29 1.88522 0.00053 -0.00009 0.00332 0.00317 1.88839 A30 2.19985 -0.00012 0.00030 0.00381 0.00410 2.20395 A31 2.19768 -0.00040 -0.00020 -0.00663 -0.00692 2.19077 A32 2.18395 -0.00022 -0.00016 -0.00523 -0.00539 2.17856 A33 1.87031 0.00035 0.00010 -0.00066 -0.00057 1.86973 A34 2.19385 0.00004 0.00011 -0.00182 -0.00171 2.19214 A35 2.20696 -0.00036 -0.00016 0.00287 0.00272 2.20968 A36 2.10344 -0.00003 -0.00006 0.00006 -0.00000 2.10344 A37 1.88911 -0.00046 0.00002 -0.00064 -0.00064 1.88847 A38 2.21443 0.00055 0.00012 0.00391 0.00405 2.21849 A39 2.17796 -0.00009 -0.00015 -0.00336 -0.00352 2.17444 A40 2.14695 -0.00046 -0.00012 -0.00765 -0.00776 2.13920 A41 1.88199 -0.00008 -0.00013 0.00032 0.00017 1.88216 A42 2.21293 -0.00006 -0.00012 -0.00467 -0.00486 2.20807 A43 2.18421 0.00018 0.00026 0.00546 0.00573 2.18994 A44 2.21708 -0.00040 -0.00003 -0.00568 -0.00571 2.21137 A45 1.89320 -0.00034 0.00010 -0.00228 -0.00219 1.89101 A46 2.21467 0.00049 0.00005 0.00401 0.00408 2.21875 A47 2.17392 -0.00015 -0.00013 -0.00200 -0.00215 2.17176 A48 1.94348 -0.00014 0.00028 -0.00042 -0.00015 1.94334 A49 1.94180 -0.00052 0.00020 -0.00320 -0.00299 1.93881 A50 1.91064 0.00099 0.00004 0.00669 0.00673 1.91737 A51 1.88055 0.00026 -0.00023 0.00034 0.00011 1.88065 A52 1.89538 -0.00037 -0.00013 -0.00185 -0.00199 1.89339 A53 1.89057 -0.00024 -0.00017 -0.00172 -0.00189 1.88868 A54 1.93699 -0.00018 0.00024 -0.00115 -0.00092 1.93608 A55 1.91786 0.00079 0.00011 0.00502 0.00513 1.92299 A56 1.94299 -0.00009 0.00026 0.00060 0.00085 1.94384 A57 1.89034 -0.00047 -0.00020 -0.00451 -0.00471 1.88563 A58 1.88338 0.00018 -0.00024 0.00092 0.00068 1.88406 A59 1.89073 -0.00027 -0.00018 -0.00111 -0.00130 1.88943 A60 1.93679 0.00006 0.00020 0.00043 0.00062 1.93741 A61 1.94120 0.00067 0.00027 0.00544 0.00570 1.94690 A62 1.90800 0.00043 0.00004 0.00240 0.00243 1.91043 A63 1.89481 -0.00031 -0.00016 -0.00162 -0.00179 1.89301 A64 1.88732 -0.00042 -0.00022 -0.00446 -0.00468 1.88264 A65 1.89446 -0.00048 -0.00014 -0.00256 -0.00271 1.89175 A66 1.93313 0.00053 0.00019 0.00368 0.00387 1.93699 A67 1.93812 -0.00030 0.00021 -0.00156 -0.00136 1.93677 A68 1.91659 0.00103 0.00011 0.00673 0.00683 1.92342 A69 1.89457 -0.00015 -0.00015 -0.00142 -0.00157 1.89299 A70 1.89025 -0.00077 -0.00020 -0.00500 -0.00521 1.88504 A71 1.88995 -0.00038 -0.00017 -0.00276 -0.00293 1.88702 A72 1.93735 0.00086 0.00023 0.00678 0.00700 1.94435 A73 1.95544 -0.00026 0.00034 -0.00113 -0.00080 1.95465 A74 1.89685 0.00039 -0.00005 0.00156 0.00150 1.89835 A75 1.88980 -0.00018 -0.00017 -0.00016 -0.00034 1.88946 A76 1.90004 -0.00057 -0.00012 -0.00344 -0.00357 1.89647 A77 1.88293 -0.00029 -0.00024 -0.00403 -0.00427 1.87866 D1 -0.41133 -0.00019 -0.00003 -0.02394 -0.02390 -0.43522 D2 1.51177 0.00006 0.00007 -0.02155 -0.02147 1.49030 D3 -1.93116 -0.00037 0.00016 -0.02561 -0.02543 -1.95660 D4 -1.99972 0.00012 0.00022 -0.01357 -0.01336 -2.01308 D5 -2.97594 0.00048 0.00015 -0.01421 -0.01392 -2.98986 D6 -2.99213 -0.00005 0.00002 -0.02427 -0.02420 -3.01634 D7 -2.43785 -0.00034 0.00004 -0.02754 -0.02750 -2.46534 D8 -0.14086 0.00038 -0.00031 0.03557 0.03527 -0.10559 D9 -2.05679 -0.00006 -0.00040 0.03229 0.03194 -2.02485 D10 1.66929 0.00037 -0.00039 0.03080 0.03046 1.69976 D11 2.30364 -0.00000 -0.00035 0.02975 0.02943 2.33307 D12 2.54048 0.00021 -0.00039 0.03343 0.03307 2.57355 D13 1.83857 -0.00003 -0.00042 0.03902 0.03859 1.87716 D14 1.34684 0.00012 -0.00035 0.03047 0.03015 1.37699 D15 1.12057 -0.00048 -0.00047 -0.01645 -0.01699 1.10359 D16 -0.47338 -0.00015 -0.00031 -0.01353 -0.01381 -0.48719 D17 -2.52077 -0.00069 -0.00031 -0.02221 -0.02252 -2.54329 D18 -2.77559 0.00020 -0.00033 -0.00519 -0.00552 -2.78111 D19 2.77987 -0.00039 -0.00034 -0.00803 -0.00838 2.77149 D20 2.26155 -0.00066 -0.00005 -0.02050 -0.02054 2.24102 D21 0.65395 -0.00018 0.00023 -0.01027 -0.01005 0.64389 D22 -1.25314 -0.00052 0.00013 -0.01240 -0.01229 -1.26543 D23 -2.78524 -0.00023 0.00019 -0.00447 -0.00429 -2.78953 D24 2.77486 -0.00007 0.00017 -0.00461 -0.00445 2.77041 D25 -2.12743 -0.00059 -0.00003 -0.01189 -0.01202 -2.13945 D26 1.72211 0.00013 0.00018 -0.00224 -0.00204 1.72007 D27 -0.18074 0.00001 0.00009 -0.00454 -0.00444 -0.18518 D28 2.81133 0.00040 0.00008 0.00510 0.00521 2.81654 D29 -2.76661 0.00047 0.00011 0.00596 0.00607 -2.76054 D30 -1.01644 -0.00069 -0.00032 -0.01720 -0.01754 -1.03398 D31 -2.94932 -0.00012 -0.00015 -0.01817 -0.01828 -2.96760 D32 0.90637 -0.00021 -0.00022 -0.01341 -0.01365 0.89272 D33 -2.75232 -0.00055 -0.00021 -0.00835 -0.00857 -2.76089 D34 2.79187 -0.00020 -0.00022 -0.00676 -0.00699 2.78488 D35 0.01464 -0.00058 -0.00022 -0.01443 -0.01469 -0.00004 D36 -1.55212 -0.00011 -0.00009 -0.00854 -0.00858 -1.56070 D37 1.93227 -0.00005 -0.00006 -0.01307 -0.01309 1.91918 D38 -2.80485 -0.00008 -0.00008 -0.00269 -0.00277 -2.80762 D39 2.73502 0.00028 -0.00008 -0.00072 -0.00082 2.73419 D40 0.87059 -0.00065 0.00037 0.00255 0.00291 0.87350 D41 -0.88290 0.00037 -0.00052 0.01931 0.01884 -0.86407 D42 0.67595 -0.00076 0.00056 -0.03862 -0.03812 0.63783 D43 0.04628 0.00037 -0.00019 0.01276 0.01260 0.05888 D44 3.02986 0.00045 0.00006 0.01566 0.01575 3.04560 D45 -3.06511 -0.00004 -0.00036 -0.00430 -0.00474 -3.06985 D46 -0.08153 0.00004 -0.00012 -0.00141 -0.00159 -0.08312 D47 0.01179 -0.00036 0.00028 -0.01481 -0.01454 -0.00275 D48 -3.07473 -0.00041 0.00001 -0.00946 -0.00946 -3.08419 D49 3.12322 0.00006 0.00047 0.00246 0.00287 3.12609 D50 0.03671 0.00001 0.00020 0.00781 0.00795 0.04466 D51 1.18427 0.00033 0.00013 0.02256 0.02263 1.20690 D52 -0.91391 0.00045 0.00010 0.02458 0.02462 -0.88928 D53 -3.00288 0.00044 0.00016 0.02438 0.02449 -2.97839 D54 -0.34558 0.00023 0.00008 0.02490 0.02499 -0.32059 D55 -2.44376 0.00035 0.00005 0.02692 0.02699 -2.41677 D56 1.75045 0.00033 0.00011 0.02672 0.02686 1.77731 D57 2.83148 -0.00027 -0.00014 0.00465 0.00455 2.83602 D58 0.73330 -0.00015 -0.00016 0.00667 0.00654 0.73984 D59 -1.35568 -0.00017 -0.00010 0.00647 0.00641 -1.34927 D60 -0.08735 -0.00016 0.00002 -0.00556 -0.00554 -0.09289 D61 3.11453 -0.00007 0.00022 -0.00378 -0.00356 3.11096 D62 -3.06939 -0.00029 -0.00027 -0.00793 -0.00821 -3.07760 D63 0.13248 -0.00019 -0.00007 -0.00616 -0.00624 0.12625 D64 -1.06137 -0.00007 0.00017 0.00633 0.00648 -1.05489 D65 3.13147 0.00011 0.00020 0.00942 0.00961 3.14109 D66 1.03681 -0.00003 0.00019 0.00712 0.00729 1.04410 D67 0.61652 -0.00006 0.00002 0.00481 0.00483 0.62135 D68 -1.47382 0.00012 0.00004 0.00791 0.00796 -1.46586 D69 2.71470 -0.00001 0.00004 0.00560 0.00564 2.72034 D70 -2.71310 0.00011 0.00035 0.00783 0.00819 -2.70492 D71 1.47974 0.00029 0.00037 0.01093 0.01132 1.49106 D72 -0.61492 0.00015 0.00036 0.00862 0.00900 -0.60592 D73 0.09496 -0.00006 0.00014 -0.00330 -0.00317 0.09180 D74 -3.13986 0.00038 0.00027 0.00971 0.00993 -3.12994 D75 -3.10535 -0.00012 -0.00005 -0.00472 -0.00476 -3.11010 D76 -0.05699 0.00032 0.00008 0.00829 0.00834 -0.04865 D77 0.64660 -0.00011 0.00019 0.01360 0.01379 0.66039 D78 -1.46472 -0.00021 0.00008 0.01167 0.01175 -1.45297 D79 2.72674 -0.00032 0.00006 0.00988 0.00993 2.73668 D80 2.17439 0.00033 0.00013 0.01641 0.01655 2.19094 D81 0.06307 0.00023 0.00002 0.01448 0.01451 0.07758 D82 -2.02865 0.00013 0.00000 0.01268 0.01269 -2.01596 D83 -0.89747 0.00045 0.00035 0.01832 0.01867 -0.87880 D84 -3.00879 0.00035 0.00024 0.01639 0.01663 -2.99216 D85 1.18267 0.00024 0.00023 0.01459 0.01481 1.19749 D86 -0.06622 0.00028 -0.00026 0.01144 0.01117 -0.05505 D87 3.02189 0.00035 0.00002 0.00648 0.00649 3.02839 D88 -3.11651 -0.00014 -0.00036 -0.00062 -0.00105 -3.11755 D89 -0.02839 -0.00007 -0.00009 -0.00558 -0.00572 -0.03412 D90 1.01685 0.00006 0.00007 -0.00155 -0.00152 1.01533 D91 -1.08961 0.00009 -0.00001 -0.00118 -0.00123 -1.09084 D92 3.10382 0.00009 0.00000 -0.00112 -0.00114 3.10268 D93 2.62099 -0.00034 -0.00014 -0.00987 -0.00999 2.61100 D94 0.51453 -0.00030 -0.00021 -0.00950 -0.00970 0.50483 D95 -1.57522 -0.00030 -0.00020 -0.00944 -0.00962 -1.58484 D96 -0.62920 0.00017 -0.00001 0.00489 0.00489 -0.62431 D97 -2.73566 0.00020 -0.00008 0.00526 0.00519 -2.73047 D98 1.45777 0.00020 -0.00007 0.00532 0.00527 1.46304 D99 1.37034 -0.00008 -0.00023 -0.02649 -0.02672 1.34362 D100 -0.74477 -0.00028 -0.00039 -0.03029 -0.03069 -0.77545 D101 -2.82375 -0.00002 -0.00027 -0.02561 -0.02588 -2.84963 D102 -0.27570 -0.00027 -0.00004 -0.03434 -0.03438 -0.31008 D103 -2.39081 -0.00047 -0.00021 -0.03814 -0.03835 -2.42916 D104 1.81339 -0.00021 -0.00008 -0.03346 -0.03355 1.77984 D105 2.92933 -0.00033 -0.00036 -0.02822 -0.02858 2.90075 D106 0.81422 -0.00053 -0.00053 -0.03201 -0.03254 0.78168 D107 -1.26477 -0.00027 -0.00041 -0.02734 -0.02774 -1.29250 Item Value Threshold Converged? Maximum Force 0.003417 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.081653 0.001800 NO RMS Displacement 0.014817 0.001200 NO Predicted change in Energy=-3.774341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.103008 -2.112211 10.812778 2 16 0 1.654289 0.098397 10.773316 3 16 0 3.726916 0.296008 11.261243 4 16 0 4.497249 -1.041881 9.996854 5 16 0 3.243896 -2.729231 10.395338 6 8 0 0.717019 -2.536839 12.416264 7 6 0 0.653737 -2.613745 8.532307 8 6 0 0.396129 -3.769290 9.385305 9 6 0 -0.728816 -3.435436 10.224694 10 6 0 -1.074191 -2.066107 9.986128 11 6 0 -0.242179 -1.580577 8.904275 12 6 0 1.677201 -2.529134 7.434220 13 6 0 1.043559 -5.118794 9.249339 14 6 0 -1.391203 -4.316000 11.243465 15 6 0 -2.175543 -1.293385 10.652619 16 6 0 -0.390177 -0.235781 8.259205 17 1 0 2.440311 -3.313051 7.537439 18 1 0 2.193068 -1.553628 7.446599 19 1 0 1.185144 -2.646770 6.453172 20 1 0 2.091142 -5.021494 8.926470 21 1 0 0.508716 -5.723596 8.496717 22 1 0 1.032281 -5.667027 10.203514 23 1 0 -1.427170 -3.822570 12.228696 24 1 0 -0.863497 -5.274399 11.353091 25 1 0 -2.428294 -4.523612 10.930938 26 1 0 -1.918910 -0.224532 10.726133 27 1 0 -2.367721 -1.676577 11.667386 28 1 0 -3.109404 -1.380878 10.069963 29 1 0 0.486188 0.011934 7.641503 30 1 0 -0.526065 0.565655 9.002636 31 1 0 -1.285183 -0.248248 7.613492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.278652 0.000000 3 S 3.589642 2.138435 0.000000 4 S 3.651329 3.159991 1.995505 0.000000 5 S 2.266798 3.265761 3.183578 2.139353 0.000000 6 O 1.703074 3.243797 4.291686 4.730600 3.241337 7 C 2.377799 3.657723 5.035691 4.403208 3.192671 8 C 2.298537 4.297505 5.580317 4.963058 3.195570 9 C 2.335026 4.297459 5.903528 5.752631 4.038599 10 C 2.329307 3.570623 5.500557 5.664812 4.387831 11 C 2.394691 3.147834 4.983029 4.893475 3.961741 12 C 3.452271 4.249000 5.179658 4.090438 3.356008 13 C 3.389310 5.469422 6.369320 5.395181 3.444533 14 C 3.356080 5.383583 6.889563 6.851844 4.972052 15 C 3.383049 4.076670 6.142932 6.709652 5.612323 16 C 3.503045 3.257648 5.123035 5.249395 4.897637 17 H 3.736074 4.767254 5.342975 3.929113 3.025588 18 H 3.582095 3.753201 4.508364 3.474900 3.343851 19 H 4.393024 5.140008 6.183695 5.109147 4.448138 20 H 3.605342 5.460308 6.033468 4.772042 2.956498 21 H 4.331215 6.355378 7.364444 6.330660 4.477967 22 H 3.607343 5.826807 6.628547 5.782792 3.682212 23 H 3.366296 5.194949 6.668076 6.914628 5.135703 24 H 3.762780 5.961738 7.218708 6.963561 4.926037 25 H 4.277723 6.168897 7.824605 7.807567 5.973308 26 H 3.564102 3.588072 5.694967 6.508994 5.747826 27 H 3.600845 4.486252 6.418772 7.093752 5.849481 28 H 4.339474 5.037433 7.139073 7.614554 6.502949 29 H 3.866451 3.343679 4.866779 4.769362 4.764719 30 H 3.619593 2.847382 4.823055 5.367152 5.196970 31 H 4.406046 4.329566 6.222815 6.304505 5.865705 6 7 8 9 10 6 O 0.000000 7 C 3.885233 0.000000 8 C 3.287646 1.459196 0.000000 9 C 2.775048 2.334695 1.442752 0.000000 10 C 3.055418 2.323626 2.328876 1.432222 0.000000 11 C 3.764115 1.417201 2.330084 2.328266 1.448582 12 C 5.073733 1.503474 2.643079 3.794344 3.781109 13 C 4.099089 2.634647 1.502935 2.631791 3.787694 14 C 2.997578 3.798662 2.635565 1.500682 2.596808 15 C 3.608813 3.774108 3.788098 2.620023 1.501427 16 C 4.878718 2.611332 3.791051 3.770361 2.607726 17 H 5.232129 2.161167 2.793107 4.156884 4.461242 18 H 5.276645 2.161516 3.449164 4.449317 4.169751 19 H 5.982448 2.146226 3.237283 4.302280 4.233620 20 H 4.498931 2.831740 2.156760 3.486133 4.458309 21 H 5.055853 3.113434 2.149785 3.122990 4.254546 22 H 3.846262 3.501251 2.162304 2.842870 4.177452 23 H 2.507156 4.410750 3.378184 2.157219 2.870342 24 H 3.335056 4.163880 2.779242 2.161759 3.493725 25 H 4.005803 4.347405 3.306863 2.138021 2.960674 26 H 3.892483 4.140014 4.441006 3.460877 2.156978 27 H 3.288843 4.453785 4.150446 2.803739 2.156752 28 H 4.634963 4.248008 4.296746 3.148389 2.149106 29 H 5.417367 2.777732 4.164927 4.475877 3.500044 30 H 4.777403 3.423700 4.448441 4.188468 2.862493 31 H 5.684459 3.193620 4.285309 4.157654 2.996420 11 12 13 14 15 11 C 0.000000 12 C 2.597082 0.000000 13 C 3.780366 3.225291 0.000000 14 C 3.778175 5.207528 3.247936 0.000000 15 C 2.622419 5.169990 5.192838 3.178127 0.000000 16 C 1.498832 3.195953 5.184572 5.153257 3.167726 17 H 3.473537 1.098872 2.853459 5.424117 5.923640 18 H 2.838305 1.103578 4.157121 5.907105 5.425039 19 H 3.030168 1.103818 3.734903 5.689535 5.546280 20 H 4.157497 2.934282 1.100519 4.241806 5.923089 21 H 4.230195 3.563544 1.103758 3.624313 5.610697 22 H 4.473404 4.234534 1.100516 2.963115 5.442478 23 H 4.181209 5.856372 4.081821 1.102473 3.072598 24 H 4.475160 5.417488 2.843738 1.099555 4.249776 25 H 4.189023 5.749788 3.903304 1.102875 3.252031 26 H 2.823022 5.392577 5.908548 4.157670 1.101686 27 H 3.487395 5.916750 5.415961 2.846023 1.101599 28 H 3.101562 5.583656 5.647348 3.597814 1.104192 29 H 2.158982 2.813983 5.405568 5.935465 4.225576 30 H 2.167159 4.109991 5.902333 5.440619 2.983161 31 H 2.128163 3.743033 5.641033 5.452940 3.334867 16 17 18 19 20 16 C 0.000000 17 H 4.242901 0.000000 18 H 3.011678 1.779031 0.000000 19 H 3.399450 1.787459 1.788230 0.000000 20 H 5.431872 2.229372 3.771803 3.546455 0.000000 21 H 5.566016 3.234501 4.618270 3.755061 1.783733 22 H 5.941562 3.825141 5.086065 4.817715 1.780096 23 H 5.449520 6.101222 6.412696 6.446965 4.971985 24 H 5.931596 5.414908 6.200597 5.925417 3.831754 25 H 5.447712 6.056782 6.505260 6.052260 4.969012 26 H 2.902221 6.221699 5.424961 5.810386 6.506162 27 H 4.195506 6.546119 6.215380 6.383740 6.211484 28 H 3.461833 6.398931 5.918454 5.755589 6.450375 29 H 1.100425 3.858102 2.324309 2.994891 5.437132 30 H 1.101569 5.098093 3.782367 4.443835 6.170235 31 H 1.103692 4.824740 3.718885 3.633424 5.992274 21 22 23 24 25 21 H 0.000000 22 H 1.786190 0.000000 23 H 4.614024 3.681343 0.000000 24 H 3.200565 2.251590 1.786678 0.000000 25 H 3.998928 3.716467 1.782663 1.786193 0.000000 26 H 6.411191 6.213164 3.930061 5.196934 4.333994 27 H 5.891128 5.443034 2.409354 3.912262 2.941365 28 H 5.867290 5.961750 3.667683 4.674401 3.328958 29 H 5.798983 6.254016 6.277476 6.598701 6.315518 30 H 6.393856 6.535814 5.520504 6.304342 5.765193 31 H 5.829030 6.437547 5.839182 6.278902 5.530902 26 27 28 29 30 26 H 0.000000 27 H 1.787686 0.000000 28 H 1.784649 1.785859 0.000000 29 H 3.918592 5.215707 4.556932 0.000000 30 H 2.352627 3.939567 3.406144 1.784362 0.000000 31 H 3.176587 4.432388 3.262649 1.790597 1.780005 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.174508 -0.089919 -0.497119 2 16 0 1.364144 -1.644105 0.142652 3 16 0 3.310295 -0.945993 -0.403277 4 16 0 3.234136 0.893286 0.366976 5 16 0 1.363788 1.573145 -0.418151 6 8 0 -0.579573 -0.379744 -2.125734 7 6 0 -1.000526 0.756312 1.565771 8 6 0 -1.707669 1.347120 0.434335 9 6 0 -2.458865 0.289202 -0.196573 10 6 0 -2.123734 -0.944237 0.449629 11 6 0 -1.255778 -0.637711 1.568148 12 6 0 -0.159092 1.492013 2.571338 13 6 0 -1.801208 2.816277 0.131608 14 6 0 -3.373547 0.409744 -1.380157 15 6 0 -2.658413 -2.305271 0.109059 16 6 0 -0.794458 -1.640127 2.582466 17 1 0 0.139986 2.480501 2.195887 18 1 0 0.760473 0.929288 2.807186 19 1 0 -0.728295 1.630553 3.506874 20 1 0 -0.866997 3.332976 0.398842 21 1 0 -2.622160 3.272916 0.711090 22 1 0 -1.993301 2.994094 -0.937324 23 1 0 -3.084827 -0.296185 -2.176242 24 1 0 -3.363216 1.427348 -1.796565 25 1 0 -4.405307 0.169927 -1.073083 26 1 0 -1.915280 -3.087817 0.330614 27 1 0 -2.924179 -2.368708 -0.958117 28 1 0 -3.565261 -2.518075 0.702002 29 1 0 0.037431 -1.246965 3.186055 30 1 0 -0.465701 -2.580804 2.112892 31 1 0 -1.636717 -1.878430 3.254736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5019881 0.2811152 0.2630211 Standard basis: def2TZVPP (5D, 7F) There are 884 symmetry adapted cartesian basis functions of A symmetry. There are 775 symmetry adapted basis functions of A symmetry. 775 basis functions, 1192 primitive gaussians, 884 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1960.6842753482 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36734 LenP2D= 76699. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 775 RedAO= T EigKep= 5.32D-06 NBF= 775 NBsUse= 775 1.00D-06 EigRej= -1.00D+00 NBFU= 775 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999989 -0.004267 0.001715 0.000966 Ang= -0.54 deg. ExpMin= 4.40D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 75. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 19142028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2001. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2417 939. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2177. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2070 1909. Error on total polarization charges = 0.01881 SCF Done: E(RMN15L) = -2135.88277179 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36734 LenP2D= 76699. LDataN: DoStor=T MaxTD1=10 Len= 848 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.000558378 0.000300925 -0.000274713 2 16 0.001705102 0.000971826 -0.000240168 3 16 -0.001430501 -0.000017167 0.000419029 4 16 -0.000514368 -0.001672854 -0.001005584 5 16 0.001086188 0.001311783 0.000526038 6 8 -0.001263971 0.000094559 -0.000393636 7 6 -0.000002060 -0.001480259 -0.000318261 8 6 -0.000314151 -0.000001829 -0.000773527 9 6 0.000230852 -0.001131042 0.001233439 10 6 -0.000490536 0.000754259 -0.000143639 11 6 -0.000673228 0.000446473 0.000751787 12 6 0.000508426 0.000535602 0.000417003 13 6 0.000321444 0.000054292 0.000317416 14 6 0.000365213 -0.000068461 -0.000099830 15 6 0.000655516 -0.000433906 0.000913730 16 6 0.000699000 0.000015220 -0.000134879 17 1 -0.000633751 0.000445202 -0.000428777 18 1 0.000011297 -0.000611254 0.000007504 19 1 0.000397498 0.000348020 0.000378170 20 1 -0.000689797 -0.000209285 0.000154558 21 1 0.000483999 0.000167151 0.000258838 22 1 -0.000141564 0.000375641 -0.000825907 23 1 -0.000197737 -0.000419344 -0.000719505 24 1 -0.000442011 0.000826510 0.000112677 25 1 0.000461991 -0.000130621 0.000222758 26 1 -0.000425303 -0.000657693 0.000030888 27 1 0.000066725 0.000437146 -0.000833909 28 1 0.000190503 0.000257470 0.000422316 29 1 -0.000724207 0.000105772 0.000733305 30 1 -0.000353369 -0.000715407 -0.000537409 31 1 0.000554423 0.000101271 -0.000169712 ------------------------------------------------------------------- Cartesian Forces: Max 0.001705102 RMS 0.000621127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001562786 RMS 0.000329394 Search for a local minimum. Step number 5 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -4.75D-04 DEPred=-3.77D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 1.4270D+00 5.6424D-01 Trust test= 1.26D+00 RLast= 1.88D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00402 0.00532 0.00765 0.00813 0.00852 Eigenvalues --- 0.00900 0.01837 0.01987 0.02160 0.02644 Eigenvalues --- 0.02908 0.02989 0.03972 0.04084 0.04164 Eigenvalues --- 0.04627 0.04812 0.04882 0.05139 0.05732 Eigenvalues --- 0.05761 0.05789 0.05832 0.05855 0.05859 Eigenvalues --- 0.05893 0.05952 0.05967 0.05993 0.06055 Eigenvalues --- 0.07741 0.08348 0.08986 0.09406 0.09711 Eigenvalues --- 0.13203 0.14859 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16055 Eigenvalues --- 0.16192 0.16477 0.18474 0.20342 0.21772 Eigenvalues --- 0.21978 0.22023 0.22843 0.23157 0.24433 Eigenvalues --- 0.30939 0.31444 0.32474 0.32630 0.33028 Eigenvalues --- 0.33337 0.33732 0.34437 0.35409 0.36724 Eigenvalues --- 0.37916 0.41274 0.51523 0.57440 0.57498 Eigenvalues --- 0.57562 0.57643 0.57660 0.57711 0.57773 Eigenvalues --- 0.57800 0.57866 0.57913 0.57957 0.57981 Eigenvalues --- 0.58019 0.58232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-6.70271693D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.83198 -0.83198 Iteration 1 RMS(Cart)= 0.02866446 RMS(Int)= 0.00065845 Iteration 2 RMS(Cart)= 0.00071610 RMS(Int)= 0.00009491 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00009491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30603 0.00079 0.00600 0.00731 0.01330 4.31933 R2 4.28363 0.00012 0.00809 0.00086 0.00889 4.29252 R3 3.21834 -0.00011 0.00078 -0.00028 0.00050 3.21884 R4 4.49339 -0.00021 0.00346 -0.00748 -0.00401 4.48938 R5 4.34360 0.00027 -0.00119 0.00789 0.00664 4.35025 R6 4.41256 0.00033 -0.00127 0.00106 -0.00030 4.41226 R7 4.40175 -0.00017 -0.00439 -0.00314 -0.00762 4.39413 R8 4.52531 -0.00047 -0.01139 -0.00801 -0.01949 4.50582 R9 4.04106 -0.00104 -0.00527 -0.00588 -0.01111 4.02995 R10 3.77096 0.00077 0.00314 0.00258 0.00579 3.77674 R11 4.04279 -0.00156 -0.00882 -0.01299 -0.02182 4.02097 R12 2.75748 -0.00033 -0.00397 -0.00134 -0.00521 2.75227 R13 2.67812 0.00036 -0.00023 0.00166 0.00153 2.67965 R14 2.84115 -0.00004 -0.00806 -0.00024 -0.00829 2.83286 R15 2.72641 0.00001 -0.00329 -0.00010 -0.00321 2.72320 R16 2.84014 -0.00036 -0.00751 -0.00148 -0.00898 2.83115 R17 2.70651 0.00040 0.00405 0.00183 0.00599 2.71249 R18 2.83588 -0.00054 -0.00744 -0.00243 -0.00987 2.82601 R19 2.73742 0.00010 -0.00271 0.00073 -0.00193 2.73549 R20 2.83729 -0.00032 -0.00894 -0.00162 -0.01055 2.82673 R21 2.83238 -0.00041 -0.00695 -0.00182 -0.00877 2.82361 R22 2.07657 -0.00080 0.00065 -0.00102 -0.00037 2.07620 R23 2.08546 -0.00054 0.00110 -0.00031 0.00079 2.08625 R24 2.08591 -0.00055 0.00203 -0.00033 0.00170 2.08761 R25 2.07968 -0.00073 0.00123 -0.00081 0.00042 2.08010 R26 2.08580 -0.00050 0.00185 -0.00019 0.00166 2.08746 R27 2.07967 -0.00090 0.00054 -0.00124 -0.00069 2.07898 R28 2.08337 -0.00083 0.00088 -0.00101 -0.00013 2.08324 R29 2.07786 -0.00093 0.00028 -0.00131 -0.00102 2.07683 R30 2.08413 -0.00047 0.00178 -0.00014 0.00164 2.08577 R31 2.08188 -0.00073 0.00117 -0.00079 0.00038 2.08226 R32 2.08172 -0.00093 0.00049 -0.00130 -0.00081 2.08091 R33 2.08662 -0.00041 0.00209 0.00003 0.00212 2.08874 R34 2.07950 -0.00096 0.00047 -0.00139 -0.00092 2.07859 R35 2.08166 -0.00084 0.00096 -0.00106 -0.00010 2.08156 R36 2.08568 -0.00036 0.00208 0.00014 0.00222 2.08790 A1 1.60319 -0.00025 -0.00327 -0.00168 -0.00514 1.59805 A2 1.88917 0.00030 0.00335 0.00345 0.00675 1.89592 A3 1.80671 -0.00009 -0.00420 -0.00678 -0.01082 1.79588 A4 2.43881 -0.00015 -0.00472 -0.00647 -0.01124 2.42757 A5 2.39675 0.00035 0.00539 0.00670 0.01207 2.40882 A6 1.77296 0.00028 0.00422 0.00642 0.01084 1.78380 A7 1.47739 0.00006 -0.00235 -0.00100 -0.00305 1.47433 A8 1.89607 0.00044 0.00252 0.00337 0.00587 1.90195 A9 1.51519 -0.00005 0.00210 0.00146 0.00366 1.51885 A10 1.55065 -0.00002 -0.00299 -0.00321 -0.00607 1.54457 A11 2.14158 -0.00015 -0.00485 -0.00665 -0.01141 2.13018 A12 2.53714 0.00010 0.00004 0.00170 0.00169 2.53883 A13 2.03108 0.00011 0.00269 0.00609 0.00885 2.03993 A14 2.51082 -0.00032 -0.00078 0.00083 -0.00011 2.51071 A15 1.91269 -0.00017 0.00272 0.00355 0.00631 1.91900 A16 1.48874 -0.00048 -0.00053 -0.00293 -0.00332 1.48541 A17 1.69837 -0.00066 -0.00441 -0.00966 -0.01404 1.68433 A18 2.31639 -0.00059 -0.00447 -0.00941 -0.01396 2.30243 A19 1.03643 0.00008 -0.00201 0.00139 -0.00056 1.03587 A20 1.03236 0.00018 -0.00128 0.00222 0.00099 1.03335 A21 1.05459 -0.00000 0.00069 -0.00039 0.00037 1.05496 A22 1.03834 -0.00004 0.00191 -0.00024 0.00170 1.04003 A23 1.02909 0.00009 0.00198 0.00114 0.00316 1.03226 A24 1.89672 -0.00042 0.00063 0.00163 0.00199 1.89871 A25 1.73922 0.00031 0.00215 -0.00246 -0.00040 1.73881 A26 1.75648 -0.00052 0.00855 -0.01406 -0.00580 1.75068 A27 1.95296 0.00046 0.00545 -0.00446 0.00045 1.95341 A28 2.16516 -0.00023 -0.00376 -0.00824 -0.01207 2.15309 A29 1.88839 -0.00018 0.00264 -0.00108 0.00151 1.88990 A30 2.20395 0.00002 0.00341 0.00386 0.00732 2.21127 A31 2.19077 0.00017 -0.00576 -0.00273 -0.00877 2.18200 A32 2.17856 0.00010 -0.00449 0.00010 -0.00438 2.17418 A33 1.86973 0.00037 -0.00048 0.00200 0.00149 1.87122 A34 2.19214 -0.00002 -0.00142 -0.00037 -0.00184 2.19030 A35 2.20968 -0.00033 0.00226 -0.00027 0.00201 2.21169 A36 2.10344 0.00015 -0.00000 0.00094 0.00094 2.10438 A37 1.88847 -0.00018 -0.00053 -0.00036 -0.00091 1.88756 A38 2.21849 0.00027 0.00337 0.00075 0.00417 2.22266 A39 2.17444 -0.00009 -0.00293 -0.00024 -0.00320 2.17125 A40 2.13920 -0.00021 -0.00645 -0.00721 -0.01361 2.12558 A41 1.88216 -0.00008 0.00014 -0.00077 -0.00067 1.88149 A42 2.20807 -0.00008 -0.00404 -0.00359 -0.00782 2.20025 A43 2.18994 0.00018 0.00477 0.00509 0.00982 2.19977 A44 2.21137 -0.00017 -0.00475 -0.00220 -0.00694 2.20444 A45 1.89101 0.00009 -0.00182 0.00085 -0.00096 1.89005 A46 2.21875 -0.00008 0.00340 -0.00019 0.00325 2.22201 A47 2.17176 0.00000 -0.00179 -0.00053 -0.00239 2.16938 A48 1.94334 0.00022 -0.00012 0.00243 0.00230 1.94563 A49 1.93881 0.00016 -0.00249 0.00173 -0.00076 1.93805 A50 1.91737 0.00021 0.00560 0.00188 0.00747 1.92485 A51 1.88065 -0.00018 0.00009 -0.00169 -0.00160 1.87905 A52 1.89339 -0.00023 -0.00165 -0.00236 -0.00403 1.88936 A53 1.88868 -0.00021 -0.00157 -0.00228 -0.00385 1.88483 A54 1.93608 0.00017 -0.00076 0.00192 0.00116 1.93723 A55 1.92299 0.00025 0.00427 0.00212 0.00638 1.92937 A56 1.94384 -0.00006 0.00071 0.00018 0.00088 1.94472 A57 1.88563 -0.00026 -0.00392 -0.00306 -0.00697 1.87866 A58 1.88406 -0.00001 0.00056 0.00015 0.00071 1.88477 A59 1.88943 -0.00012 -0.00108 -0.00153 -0.00262 1.88681 A60 1.93741 0.00014 0.00052 0.00154 0.00205 1.93946 A61 1.94690 0.00012 0.00474 0.00167 0.00639 1.95329 A62 1.91043 0.00021 0.00202 0.00186 0.00387 1.91431 A63 1.89301 -0.00014 -0.00149 -0.00153 -0.00303 1.88998 A64 1.88264 -0.00019 -0.00390 -0.00215 -0.00605 1.87659 A65 1.89175 -0.00017 -0.00225 -0.00162 -0.00390 1.88785 A66 1.93699 0.00026 0.00322 0.00256 0.00575 1.94275 A67 1.93677 0.00008 -0.00113 0.00100 -0.00013 1.93664 A68 1.92342 0.00041 0.00569 0.00401 0.00967 1.93309 A69 1.89299 -0.00021 -0.00131 -0.00236 -0.00367 1.88933 A70 1.88504 -0.00034 -0.00434 -0.00334 -0.00772 1.87732 A71 1.88702 -0.00024 -0.00244 -0.00220 -0.00465 1.88237 A72 1.94435 0.00029 0.00582 0.00328 0.00908 1.95343 A73 1.95465 -0.00021 -0.00066 -0.00145 -0.00211 1.95253 A74 1.89835 0.00031 0.00125 0.00249 0.00373 1.90208 A75 1.88946 -0.00004 -0.00028 -0.00051 -0.00080 1.88866 A76 1.89647 -0.00027 -0.00297 -0.00222 -0.00522 1.89124 A77 1.87866 -0.00010 -0.00355 -0.00183 -0.00538 1.87328 D1 -0.43522 -0.00010 -0.01988 0.04164 0.02183 -0.41340 D2 1.49030 0.00032 -0.01786 0.04516 0.02726 1.51756 D3 -1.95660 0.00001 -0.02116 0.04068 0.01947 -1.93713 D4 -2.01308 0.00022 -0.01112 0.04885 0.03748 -1.97560 D5 -2.98986 0.00012 -0.01158 0.04860 0.03743 -2.95242 D6 -3.01634 -0.00021 -0.02014 0.03803 0.01800 -2.99834 D7 -2.46534 -0.00024 -0.02288 0.03536 0.01242 -2.45292 D8 -0.10559 -0.00021 0.02934 -0.06124 -0.03195 -0.13754 D9 -2.02485 -0.00051 0.02658 -0.06483 -0.03816 -2.06301 D10 1.69976 -0.00029 0.02535 -0.06792 -0.04247 1.65728 D11 2.33307 -0.00037 0.02448 -0.06781 -0.04331 2.28976 D12 2.57355 -0.00014 0.02751 -0.06071 -0.03324 2.54031 D13 1.87716 -0.00002 0.03210 -0.05068 -0.01856 1.85860 D14 1.37699 -0.00027 0.02508 -0.06325 -0.03808 1.33891 D15 1.10359 -0.00035 -0.01413 -0.01653 -0.03078 1.07281 D16 -0.48719 -0.00009 -0.01149 -0.01550 -0.02689 -0.51408 D17 -2.54329 -0.00058 -0.01873 -0.02439 -0.04311 -2.58640 D18 -2.78111 0.00010 -0.00459 -0.00476 -0.00934 -2.79045 D19 2.77149 0.00006 -0.00697 -0.00464 -0.01162 2.75987 D20 2.24102 -0.00041 -0.01709 -0.01712 -0.03405 2.20697 D21 0.64389 -0.00001 -0.00836 -0.01067 -0.01908 0.62482 D22 -1.26543 -0.00045 -0.01023 -0.01344 -0.02373 -1.28916 D23 -2.78953 0.00025 -0.00357 0.00050 -0.00310 -2.79263 D24 2.77041 0.00015 -0.00370 -0.00085 -0.00458 2.76582 D25 -2.13945 -0.00033 -0.01000 -0.01645 -0.02673 -2.16618 D26 1.72007 -0.00011 -0.00170 -0.01099 -0.01256 1.70750 D27 -0.18518 -0.00030 -0.00370 -0.01221 -0.01591 -0.20109 D28 2.81654 0.00003 0.00434 -0.00068 0.00370 2.82025 D29 -2.76054 0.00015 0.00505 0.00048 0.00555 -2.75498 D30 -1.03398 -0.00039 -0.01459 -0.01583 -0.03040 -1.06437 D31 -2.96760 -0.00045 -0.01521 -0.02437 -0.03955 -3.00715 D32 0.89272 -0.00020 -0.01135 -0.01344 -0.02489 0.86783 D33 -2.76089 -0.00015 -0.00713 -0.00447 -0.01164 -2.77253 D34 2.78488 -0.00003 -0.00581 -0.00396 -0.00981 2.77508 D35 -0.00004 -0.00033 -0.01222 -0.01291 -0.02521 -0.02526 D36 -1.56070 -0.00007 -0.00714 -0.00994 -0.01700 -1.57770 D37 1.91918 -0.00000 -0.01089 -0.01132 -0.02203 1.89716 D38 -2.80762 0.00007 -0.00231 -0.00058 -0.00289 -2.81051 D39 2.73419 0.00013 -0.00068 0.00039 -0.00036 2.73384 D40 0.87350 0.00031 0.00242 -0.01019 -0.00790 0.86560 D41 -0.86407 -0.00046 0.01567 -0.02988 -0.01413 -0.87820 D42 0.63783 0.00015 -0.03172 0.06174 0.03000 0.66783 D43 0.05888 -0.00019 0.01048 -0.00807 0.00243 0.06131 D44 3.04560 -0.00007 0.01310 0.00089 0.01402 3.05963 D45 -3.06985 -0.00033 -0.00394 -0.01261 -0.01672 -3.08657 D46 -0.08312 -0.00021 -0.00132 -0.00365 -0.00513 -0.08825 D47 -0.00275 0.00019 -0.01210 0.00572 -0.00640 -0.00915 D48 -3.08419 0.00004 -0.00787 0.00323 -0.00465 -3.08884 D49 3.12609 0.00032 0.00238 0.01028 0.01250 3.13859 D50 0.04466 0.00018 0.00662 0.00779 0.01425 0.05890 D51 1.20690 0.00033 0.01883 0.03221 0.05087 1.25777 D52 -0.88928 0.00030 0.02048 0.03155 0.05186 -0.83742 D53 -2.97839 0.00032 0.02038 0.03207 0.05228 -2.92611 D54 -0.32059 0.00020 0.02079 0.02804 0.04889 -0.27170 D55 -2.41677 0.00018 0.02245 0.02737 0.04989 -2.36689 D56 1.77731 0.00020 0.02235 0.02789 0.05031 1.82762 D57 2.83602 0.00005 0.00378 0.02271 0.02659 2.86261 D58 0.73984 0.00002 0.00544 0.02204 0.02758 0.76742 D59 -1.34927 0.00004 0.00533 0.02257 0.02801 -1.32126 D60 -0.09289 0.00013 -0.00461 0.00735 0.00275 -0.09014 D61 3.11096 0.00012 -0.00296 0.00480 0.00181 3.11277 D62 -3.07760 -0.00003 -0.00683 -0.00172 -0.00859 -3.08619 D63 0.12625 -0.00004 -0.00519 -0.00428 -0.00952 0.11672 D64 -1.05489 0.00002 0.00539 0.00969 0.01505 -1.03984 D65 3.14109 0.00007 0.00800 0.01090 0.01887 -3.12323 D66 1.04410 0.00009 0.00607 0.01129 0.01732 1.06143 D67 0.62135 -0.00008 0.00402 0.00193 0.00595 0.62730 D68 -1.46586 -0.00004 0.00662 0.00314 0.00977 -1.45609 D69 2.72034 -0.00002 0.00469 0.00353 0.00823 2.72857 D70 -2.70492 0.00013 0.00681 0.01280 0.01964 -2.68527 D71 1.49106 0.00018 0.00942 0.01401 0.02346 1.51452 D72 -0.60592 0.00020 0.00748 0.01441 0.02192 -0.58400 D73 0.09180 -0.00004 -0.00263 -0.00407 -0.00671 0.08508 D74 -3.12994 0.00019 0.00826 0.00585 0.01394 -3.11600 D75 -3.11010 -0.00001 -0.00396 -0.00155 -0.00549 -3.11559 D76 -0.04865 0.00023 0.00694 0.00838 0.01516 -0.03349 D77 0.66039 -0.00006 0.01147 0.01423 0.02569 0.68609 D78 -1.45297 -0.00006 0.00977 0.01397 0.02373 -1.42924 D79 2.73668 -0.00007 0.00826 0.01370 0.02194 2.75862 D80 2.19094 0.00020 0.01377 0.01907 0.03286 2.22380 D81 0.07758 0.00020 0.01207 0.01880 0.03089 0.10847 D82 -2.01596 0.00019 0.01056 0.01854 0.02911 -1.98685 D83 -0.87880 0.00018 0.01553 0.01611 0.03164 -0.84716 D84 -2.99216 0.00018 0.01384 0.01584 0.02968 -2.96248 D85 1.19749 0.00017 0.01232 0.01558 0.02789 1.22538 D86 -0.05505 -0.00009 0.00929 -0.00108 0.00819 -0.04686 D87 3.02839 0.00004 0.00540 0.00134 0.00675 3.03513 D88 -3.11755 -0.00032 -0.00087 -0.01037 -0.01143 -3.12898 D89 -0.03412 -0.00018 -0.00476 -0.00795 -0.01287 -0.04699 D90 1.01533 -0.00008 -0.00127 0.00076 -0.00065 1.01468 D91 -1.09084 -0.00005 -0.00102 0.00135 0.00019 -1.09064 D92 3.10268 -0.00007 -0.00095 0.00084 -0.00024 3.10244 D93 2.61100 -0.00011 -0.00831 -0.00539 -0.01366 2.59734 D94 0.50483 -0.00007 -0.00807 -0.00480 -0.01281 0.49202 D95 -1.58484 -0.00010 -0.00800 -0.00531 -0.01324 -1.59808 D96 -0.62431 0.00016 0.00407 0.00585 0.00999 -0.61432 D97 -2.73047 0.00019 0.00432 0.00644 0.01084 -2.71964 D98 1.46304 0.00017 0.00439 0.00594 0.01041 1.47345 D99 1.34362 -0.00031 -0.02223 -0.04004 -0.06226 1.28136 D100 -0.77545 -0.00032 -0.02553 -0.04070 -0.06622 -0.84167 D101 -2.84963 -0.00027 -0.02153 -0.03916 -0.06067 -2.91031 D102 -0.31008 -0.00016 -0.02861 -0.03729 -0.06591 -0.37600 D103 -2.42916 -0.00017 -0.03191 -0.03795 -0.06987 -2.49903 D104 1.77984 -0.00012 -0.02791 -0.03641 -0.06433 1.71552 D105 2.90075 -0.00033 -0.02377 -0.04021 -0.06400 2.83676 D106 0.78168 -0.00034 -0.02708 -0.04087 -0.06796 0.71372 D107 -1.29250 -0.00028 -0.02308 -0.03933 -0.06241 -1.35491 Item Value Threshold Converged? Maximum Force 0.001563 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.143627 0.001800 NO RMS Displacement 0.028664 0.001200 NO Predicted change in Energy=-3.664850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.090280 -2.105054 10.809851 2 16 0 1.673893 0.103490 10.731714 3 16 0 3.750028 0.281739 11.185239 4 16 0 4.484148 -1.096369 9.937779 5 16 0 3.232901 -2.749198 10.417457 6 8 0 0.677499 -2.502324 12.413954 7 6 0 0.649770 -2.617977 8.532416 8 6 0 0.392041 -3.771514 9.383383 9 6 0 -0.732457 -3.440388 10.221537 10 6 0 -1.081618 -2.069205 9.980105 11 6 0 -0.244309 -1.582126 8.904419 12 6 0 1.681763 -2.516088 7.449889 13 6 0 1.049694 -5.111494 9.254963 14 6 0 -1.394613 -4.314489 11.238340 15 6 0 -2.172715 -1.305327 10.660944 16 6 0 -0.388858 -0.238276 8.267415 17 1 0 2.428750 -3.317813 7.529512 18 1 0 2.217793 -1.552403 7.502674 19 1 0 1.203227 -2.586434 6.456685 20 1 0 2.101586 -5.006766 8.948059 21 1 0 0.537409 -5.723122 8.490964 22 1 0 1.026694 -5.663271 10.206456 23 1 0 -1.462879 -3.806882 12.214542 24 1 0 -0.854885 -5.261445 11.379040 25 1 0 -2.422924 -4.549498 10.913388 26 1 0 -1.920201 -0.236133 10.745857 27 1 0 -2.355873 -1.697873 11.673336 28 1 0 -3.117479 -1.380760 10.092216 29 1 0 0.511720 0.048506 7.704758 30 1 0 -0.595399 0.548055 9.010621 31 1 0 -1.243488 -0.262359 7.567587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.285689 0.000000 3 S 3.593321 2.132556 0.000000 4 S 3.646409 3.157139 1.998567 0.000000 5 S 2.271502 3.266051 3.169146 2.127805 0.000000 6 O 1.703338 3.257760 4.324486 4.753812 3.252235 7 C 2.375679 3.645836 5.005739 4.358072 3.200495 8 C 2.302051 4.298465 5.563419 4.920275 3.191383 9 C 2.334866 4.313916 5.905558 5.726073 4.029912 10 C 2.325275 3.588643 5.506731 5.650306 4.389618 11 C 2.384376 3.140033 4.962949 4.864370 3.967661 12 C 3.436298 4.199122 5.104743 4.007314 3.356609 13 C 3.384968 5.455866 6.332829 5.327564 3.420267 14 C 3.352596 5.402864 6.898947 6.826975 4.953572 15 C 3.362867 4.097093 6.154068 6.699288 5.600423 16 C 3.483775 3.231797 5.090627 5.222320 4.903524 17 H 3.744718 4.746496 5.297819 3.867716 3.051263 18 H 3.537531 3.669401 4.390115 3.357688 3.310396 19 H 4.381157 5.072779 6.088665 5.010265 4.453513 20 H 3.592902 5.429462 5.974163 4.684801 2.921578 21 H 4.332819 6.345231 7.323823 6.251149 4.452109 22 H 3.609576 5.826688 6.611937 5.734350 3.661106 23 H 3.374610 5.227726 6.704527 6.920813 5.137953 24 H 3.751060 5.966262 7.208999 6.923176 4.893468 25 H 4.281195 6.202194 7.843474 7.783544 5.956122 26 H 3.544003 3.610133 5.710757 6.512195 5.742630 27 H 3.575944 4.513378 6.437323 7.082363 5.823823 28 H 4.329530 5.056600 7.149913 7.608512 6.504285 29 H 3.822846 3.242858 4.759704 4.698649 4.752968 30 H 3.621840 2.882618 4.866480 5.418999 5.244707 31 H 4.399348 4.319335 6.190206 6.254534 5.860391 6 7 8 9 10 6 O 0.000000 7 C 3.883360 0.000000 8 C 3.297983 1.456440 0.000000 9 C 2.770313 2.332389 1.441055 0.000000 10 C 3.034091 2.322641 2.329293 1.435390 0.000000 11 C 3.743438 1.418010 2.329757 2.329426 1.447561 12 C 5.064650 1.499085 2.641567 3.790094 3.773324 13 C 4.114064 2.626716 1.498180 2.627341 3.784685 14 C 2.993269 3.792055 2.632075 1.495458 2.592763 15 C 3.553810 3.770956 3.780505 2.612644 1.495843 16 C 4.843224 2.609971 3.786682 3.766984 2.601062 17 H 5.252588 2.158786 2.791213 4.153944 4.459497 18 H 5.234074 2.157432 3.434369 4.434036 4.158228 19 H 5.981013 2.148480 3.260061 4.318589 4.231138 20 H 4.506960 2.826100 2.153578 3.479523 4.452771 21 H 5.077698 3.107454 2.150887 3.133419 4.264962 22 H 3.871249 3.495468 2.158466 2.834792 4.172951 23 H 2.514528 4.408496 3.384884 2.154044 2.856149 24 H 3.321445 4.165955 2.785205 2.161262 3.492682 25 H 4.006899 4.340651 3.296998 2.136929 2.970181 26 H 3.829650 4.144545 4.438662 3.457296 2.156328 27 H 3.224439 4.443632 4.134598 2.789187 2.151429 28 H 4.588053 4.260968 4.305215 3.153906 2.152035 29 H 5.358241 2.795391 4.174286 4.478229 3.492940 30 H 4.744235 3.435533 4.446647 4.170465 2.833083 31 H 5.674056 3.172421 4.276241 4.171866 3.018466 11 12 13 14 15 11 C 0.000000 12 C 2.587991 0.000000 13 C 3.775416 3.223962 0.000000 14 C 3.773088 5.201028 3.247097 0.000000 15 C 2.623118 5.160797 5.181468 3.161310 0.000000 16 C 1.494189 3.185004 5.176189 5.143292 3.170131 17 H 3.471055 1.098677 2.845394 5.419121 5.918568 18 H 2.833323 1.103994 4.135468 5.885049 5.414082 19 H 3.015858 1.104717 3.772248 5.709568 5.542023 20 H 4.151300 2.936705 1.100743 4.236513 5.907984 21 H 4.234369 3.560681 1.104635 3.642119 5.618763 22 H 4.468388 4.234682 1.100148 2.957486 5.425352 23 H 4.170295 5.852934 4.095625 1.102405 3.029077 24 H 4.475929 5.423080 2.856853 1.099013 4.231218 25 H 4.193759 5.742738 3.889124 1.103742 3.263583 26 H 2.830407 5.388483 5.900185 4.141470 1.101885 27 H 3.484107 5.899957 5.394370 2.821334 1.101170 28 H 3.115528 5.594961 5.655501 3.590074 1.105314 29 H 2.160956 2.830390 5.414624 5.929253 4.216408 30 H 2.161531 4.124358 5.898858 5.407940 2.940497 31 H 2.127736 3.694623 5.623168 5.469645 3.394128 16 17 18 19 20 16 C 0.000000 17 H 4.238745 0.000000 18 H 3.017679 1.778172 0.000000 19 H 3.365609 1.785435 1.786801 0.000000 20 H 5.422553 2.229770 3.746367 3.587757 0.000000 21 H 5.567000 3.207347 4.603836 3.797423 1.780098 22 H 5.932473 3.825306 5.062449 4.853748 1.780437 23 H 5.428469 6.110112 6.389970 6.461465 4.981470 24 H 5.927194 5.420225 6.182601 5.968341 3.836046 25 H 5.452085 6.042053 6.492442 6.071638 4.954069 26 H 2.913364 6.225352 5.419760 5.803164 6.493519 27 H 4.195220 6.533614 6.191446 6.377318 6.184242 28 H 3.475708 6.409390 5.932985 5.774014 6.457217 29 H 1.099940 3.877863 2.348283 2.996461 5.443276 30 H 1.101513 5.126802 3.820979 4.425231 6.175248 31 H 1.104867 4.777298 3.694441 3.552723 5.966960 21 22 23 24 25 21 H 0.000000 22 H 1.784907 0.000000 23 H 4.640922 3.698184 0.000000 24 H 3.239230 2.253165 1.784230 0.000000 25 H 4.001137 3.693251 1.779373 1.783942 0.000000 26 H 6.421171 6.199110 3.887984 5.175865 4.345793 27 H 5.890773 5.414598 2.353351 3.877967 2.951912 28 H 5.897315 5.960462 3.623263 4.672790 3.346286 29 H 5.824987 6.256844 6.253096 6.600269 6.328435 30 H 6.393823 6.530067 5.475683 6.279095 5.739810 31 H 5.817573 6.425512 5.848586 6.298337 5.564622 26 27 28 29 30 26 H 0.000000 27 H 1.785136 0.000000 28 H 1.780700 1.783408 0.000000 29 H 3.904298 5.198321 4.573166 0.000000 30 H 2.319719 3.903013 3.354260 1.783407 0.000000 31 H 3.249619 4.489462 3.337127 1.787794 1.777396 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.185071 -0.094254 -0.500379 2 16 0 1.367945 -1.649393 0.127361 3 16 0 3.306138 -0.939880 -0.409104 4 16 0 3.214601 0.900266 0.365335 5 16 0 1.365325 1.565117 -0.450573 6 8 0 -0.627988 -0.389964 -2.118323 7 6 0 -0.967720 0.743402 1.580400 8 6 0 -1.683113 1.358881 0.471068 9 6 0 -2.457631 0.322883 -0.164125 10 6 0 -2.131255 -0.926877 0.461914 11 6 0 -1.237498 -0.648635 1.566093 12 6 0 -0.085824 1.438585 2.573494 13 6 0 -1.748617 2.828331 0.186518 14 6 0 -3.384765 0.467954 -1.328501 15 6 0 -2.682102 -2.267477 0.091909 16 6 0 -0.770926 -1.671774 2.550012 17 1 0 0.195951 2.442613 2.227631 18 1 0 0.844772 0.869556 2.743788 19 1 0 -0.606088 1.539863 3.542756 20 1 0 -0.795824 3.320830 0.434033 21 1 0 -2.539420 3.305630 0.792353 22 1 0 -1.966188 3.022944 -0.874197 23 1 0 -3.138829 -0.253975 -2.124510 24 1 0 -3.349675 1.479272 -1.757258 25 1 0 -4.420959 0.266706 -1.005939 26 1 0 -1.948387 -3.067729 0.280081 27 1 0 -2.960848 -2.298596 -0.972942 28 1 0 -3.585733 -2.497141 0.685564 29 1 0 0.118006 -1.334349 3.103016 30 1 0 -0.530102 -2.629837 2.062724 31 1 0 -1.579887 -1.866439 3.276936 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5039228 0.2823273 0.2638935 Standard basis: def2TZVPP (5D, 7F) There are 884 symmetry adapted cartesian basis functions of A symmetry. There are 775 symmetry adapted basis functions of A symmetry. 775 basis functions, 1192 primitive gaussians, 884 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1963.9962027900 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36756 LenP2D= 76790. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 775 RedAO= T EigKep= 5.43D-06 NBF= 775 NBsUse= 775 1.00D-06 EigRej= -1.00D+00 NBFU= 775 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999972 -0.004930 -0.004722 0.002976 Ang= -0.85 deg. ExpMin= 4.40D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 75. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 18885243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1430. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 2162 63. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1430. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 707 411. EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.01882 SCF Done: E(RMN15L) = -2135.88315250 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36756 LenP2D= 76790. LDataN: DoStor=T MaxTD1=10 Len= 848 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.000486044 0.001582140 -0.000893961 2 16 0.000813017 -0.001299906 -0.000423137 3 16 0.000085989 0.000546332 0.000525949 4 16 -0.000273918 -0.000279041 0.000246795 5 16 0.000245048 -0.000196883 -0.000228394 6 8 -0.000591280 0.000639344 0.000145748 7 6 -0.000320968 0.000710596 0.000593654 8 6 -0.000555738 0.000671942 -0.000338631 9 6 -0.000272282 0.002303897 -0.000609744 10 6 0.001520843 -0.003201997 -0.000131567 11 6 -0.001805744 -0.001131274 0.001820036 12 6 0.002403045 0.000412423 -0.002343788 13 6 0.001387359 -0.002927451 -0.000734060 14 6 -0.001739576 -0.001999038 0.002031218 15 6 -0.002790693 0.002175355 0.001760981 16 6 -0.000792270 0.002740184 -0.002198944 17 1 -0.000351873 0.000314083 -0.000160061 18 1 -0.000150209 -0.000607321 -0.000015828 19 1 0.000101088 0.000305300 0.001080675 20 1 -0.000742213 -0.000112468 0.000459132 21 1 0.000120138 0.000796449 0.000637629 22 1 -0.000036010 0.000289002 -0.000540554 23 1 0.000179554 -0.000306471 -0.000717223 24 1 0.000092782 0.000568564 -0.000161095 25 1 0.000878620 0.000099066 -0.000034776 26 1 0.000039398 -0.000808623 -0.000017115 27 1 0.000185531 0.000364972 -0.000556390 28 1 0.000985549 -0.000273061 0.000281818 29 1 -0.000147278 -0.000353953 0.000675904 30 1 0.000144047 -0.000693670 -0.000444394 31 1 0.000902001 -0.000328490 0.000290124 ------------------------------------------------------------------- Cartesian Forces: Max 0.003201997 RMS 0.001080121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002572773 RMS 0.000474339 Search for a local minimum. Step number 6 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.81D-04 DEPred=-3.66D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 1.4270D+00 9.4791D-01 Trust test= 1.04D+00 RLast= 3.16D-01 DXMaxT set to 9.48D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00268 0.00546 0.00766 0.00812 0.00852 Eigenvalues --- 0.00900 0.01780 0.01976 0.02107 0.02716 Eigenvalues --- 0.02911 0.03001 0.03985 0.04079 0.04185 Eigenvalues --- 0.04688 0.04845 0.04940 0.05319 0.05697 Eigenvalues --- 0.05717 0.05753 0.05817 0.05825 0.05838 Eigenvalues --- 0.05870 0.05909 0.05938 0.05979 0.06069 Eigenvalues --- 0.07796 0.08296 0.08945 0.09456 0.09734 Eigenvalues --- 0.13193 0.15823 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16023 0.16084 Eigenvalues --- 0.16394 0.16638 0.18293 0.20487 0.21800 Eigenvalues --- 0.22043 0.22051 0.22979 0.23240 0.24704 Eigenvalues --- 0.31010 0.31537 0.32513 0.32809 0.33063 Eigenvalues --- 0.33362 0.34208 0.34389 0.36405 0.37860 Eigenvalues --- 0.39045 0.47837 0.51538 0.57455 0.57555 Eigenvalues --- 0.57637 0.57645 0.57683 0.57728 0.57773 Eigenvalues --- 0.57830 0.57866 0.57939 0.57963 0.57994 Eigenvalues --- 0.58172 0.58244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-4.28631961D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.19936 0.60939 -0.80875 Iteration 1 RMS(Cart)= 0.01558364 RMS(Int)= 0.00023989 Iteration 2 RMS(Cart)= 0.00022923 RMS(Int)= 0.00011186 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31933 -0.00073 0.00848 -0.00516 0.00333 4.32266 R2 4.29252 0.00021 0.00964 -0.00380 0.00586 4.29838 R3 3.21884 0.00013 0.00086 -0.00034 0.00051 3.21935 R4 4.48938 0.00017 0.00256 -0.00693 -0.00436 4.48502 R5 4.35025 0.00040 0.00017 0.00513 0.00522 4.35546 R6 4.41226 0.00030 -0.00130 0.00265 0.00122 4.41348 R7 4.39413 -0.00004 -0.00579 0.00281 -0.00311 4.39102 R8 4.50582 0.00001 -0.01496 0.00755 -0.00754 4.49828 R9 4.02995 0.00002 -0.00734 0.00176 -0.00561 4.02433 R10 3.77674 0.00015 0.00421 -0.00109 0.00313 3.77987 R11 4.02097 -0.00022 -0.01292 0.00382 -0.00912 4.01185 R12 2.75227 0.00096 -0.00489 0.00352 -0.00125 2.75103 R13 2.67965 0.00056 0.00008 0.00117 0.00140 2.68105 R14 2.83286 0.00244 -0.00948 0.00889 -0.00059 2.83227 R15 2.72320 0.00058 -0.00384 0.00302 -0.00055 2.72265 R16 2.83115 0.00208 -0.00909 0.00774 -0.00135 2.82980 R17 2.71249 -0.00065 0.00513 -0.00328 0.00202 2.71451 R18 2.82601 0.00198 -0.00920 0.00750 -0.00170 2.82430 R19 2.73549 0.00053 -0.00302 0.00276 -0.00021 2.73528 R20 2.82673 0.00257 -0.01079 0.00956 -0.00123 2.82550 R21 2.82361 0.00193 -0.00851 0.00717 -0.00133 2.82227 R22 2.07620 -0.00048 0.00056 -0.00124 -0.00068 2.07552 R23 2.08625 -0.00061 0.00122 -0.00154 -0.00032 2.08593 R24 2.08761 -0.00103 0.00231 -0.00250 -0.00020 2.08742 R25 2.08010 -0.00085 0.00128 -0.00192 -0.00064 2.07946 R26 2.08746 -0.00093 0.00213 -0.00229 -0.00016 2.08730 R27 2.07898 -0.00061 0.00039 -0.00134 -0.00095 2.07803 R28 2.08324 -0.00078 0.00083 -0.00168 -0.00085 2.08240 R29 2.07683 -0.00047 0.00007 -0.00105 -0.00098 2.07586 R30 2.08577 -0.00083 0.00206 -0.00214 -0.00008 2.08569 R31 2.08226 -0.00077 0.00121 -0.00180 -0.00059 2.08167 R32 2.08091 -0.00067 0.00031 -0.00137 -0.00106 2.07985 R33 2.08874 -0.00098 0.00246 -0.00244 0.00001 2.08876 R34 2.07859 -0.00056 0.00028 -0.00126 -0.00098 2.07760 R35 2.08156 -0.00082 0.00091 -0.00176 -0.00085 2.08071 R36 2.08790 -0.00088 0.00246 -0.00232 0.00014 2.08804 A1 1.59805 -0.00038 -0.00420 -0.00012 -0.00438 1.59367 A2 1.89592 -0.00012 0.00460 -0.00171 0.00280 1.89872 A3 1.79588 -0.00014 -0.00624 -0.00091 -0.00692 1.78896 A4 2.42757 0.00007 -0.00683 0.00016 -0.00676 2.42081 A5 2.40882 0.00042 0.00765 0.00138 0.00889 2.41771 A6 1.78380 0.00060 0.00627 0.00259 0.00902 1.79282 A7 1.47433 0.00026 -0.00290 0.00277 0.00024 1.47457 A8 1.90195 0.00022 0.00362 -0.00051 0.00307 1.90502 A9 1.51885 -0.00006 0.00277 -0.00013 0.00273 1.52157 A10 1.54457 -0.00003 -0.00412 0.00051 -0.00354 1.54104 A11 2.13018 0.00002 -0.00698 -0.00008 -0.00704 2.12314 A12 2.53883 0.00013 0.00038 0.00130 0.00156 2.54039 A13 2.03993 0.00021 0.00438 0.00240 0.00686 2.04678 A14 2.51071 0.00026 -0.00078 0.00275 0.00176 2.51246 A15 1.91900 0.00015 0.00390 0.00155 0.00552 1.92452 A16 1.48541 -0.00010 -0.00118 0.00014 -0.00085 1.48456 A17 1.68433 -0.00045 -0.00708 -0.00188 -0.00890 1.67543 A18 2.30243 -0.00037 -0.00713 -0.00209 -0.00932 2.29311 A19 1.03587 0.00030 -0.00206 0.00237 0.00038 1.03625 A20 1.03335 0.00028 -0.00104 0.00225 0.00126 1.03461 A21 1.05496 -0.00001 0.00074 -0.00083 0.00002 1.05499 A22 1.04003 0.00006 0.00219 -0.00185 0.00039 1.04042 A23 1.03226 0.00000 0.00256 -0.00161 0.00101 1.03327 A24 1.89871 0.00072 0.00101 -0.00161 -0.00054 1.89818 A25 1.73881 -0.00067 0.00201 -0.00440 -0.00247 1.73634 A26 1.75068 0.00030 0.00715 -0.00399 0.00314 1.75381 A27 1.95341 -0.00001 0.00539 -0.00201 0.00349 1.95691 A28 2.15309 0.00001 -0.00606 -0.00003 -0.00618 2.14691 A29 1.88990 -0.00052 0.00287 -0.00286 -0.00006 1.88984 A30 2.21127 0.00007 0.00478 -0.00052 0.00427 2.21554 A31 2.18200 0.00045 -0.00734 0.00346 -0.00425 2.17775 A32 2.17418 0.00028 -0.00523 0.00495 -0.00027 2.17391 A33 1.87122 0.00008 -0.00017 0.00102 0.00080 1.87202 A34 2.19030 0.00011 -0.00175 0.00153 -0.00028 2.19001 A35 2.21169 -0.00019 0.00260 -0.00242 0.00024 2.21193 A36 2.10438 0.00014 0.00019 0.00070 0.00088 2.10526 A37 1.88756 0.00011 -0.00070 0.00067 -0.00006 1.88750 A38 2.22266 -0.00014 0.00411 -0.00424 -0.00008 2.22258 A39 2.17125 0.00003 -0.00348 0.00371 0.00020 2.17144 A40 2.12558 -0.00007 -0.00899 0.00159 -0.00732 2.11826 A41 1.88149 0.00016 0.00000 -0.00045 -0.00050 1.88099 A42 2.20025 0.00005 -0.00549 0.00263 -0.00310 2.19714 A43 2.19977 -0.00021 0.00659 -0.00244 0.00411 2.20387 A44 2.20444 0.00014 -0.00600 0.00419 -0.00178 2.20266 A45 1.89005 0.00018 -0.00196 0.00208 0.00013 1.89018 A46 2.22201 -0.00065 0.00395 -0.00529 -0.00127 2.22074 A47 2.16938 0.00048 -0.00222 0.00348 0.00116 2.17054 A48 1.94563 0.00021 0.00034 0.00137 0.00170 1.94733 A49 1.93805 0.00019 -0.00257 0.00236 -0.00021 1.93784 A50 1.92485 -0.00058 0.00694 -0.00537 0.00156 1.92640 A51 1.87905 -0.00011 -0.00023 -0.00017 -0.00040 1.87865 A52 1.88936 0.00020 -0.00241 0.00138 -0.00105 1.88831 A53 1.88483 0.00011 -0.00230 0.00052 -0.00177 1.88306 A54 1.93723 0.00020 -0.00051 0.00167 0.00116 1.93839 A55 1.92937 -0.00062 0.00542 -0.00457 0.00084 1.93021 A56 1.94472 0.00005 0.00086 -0.00035 0.00050 1.94522 A57 1.87866 0.00029 -0.00520 0.00319 -0.00200 1.87666 A58 1.88477 -0.00008 0.00069 -0.00035 0.00034 1.88511 A59 1.88681 0.00019 -0.00157 0.00060 -0.00100 1.88581 A60 1.93946 -0.00002 0.00091 -0.00005 0.00085 1.94031 A61 1.95329 -0.00046 0.00588 -0.00455 0.00130 1.95459 A62 1.91431 -0.00015 0.00274 -0.00125 0.00147 1.91578 A63 1.88998 0.00017 -0.00205 0.00084 -0.00124 1.88874 A64 1.87659 0.00024 -0.00499 0.00359 -0.00140 1.87519 A65 1.88785 0.00027 -0.00297 0.00182 -0.00118 1.88667 A66 1.94275 -0.00018 0.00427 -0.00223 0.00202 1.94476 A67 1.93664 0.00018 -0.00112 0.00140 0.00028 1.93693 A68 1.93309 -0.00054 0.00745 -0.00465 0.00277 1.93587 A69 1.88933 -0.00002 -0.00200 0.00027 -0.00173 1.88760 A70 1.87732 0.00039 -0.00575 0.00357 -0.00224 1.87509 A71 1.88237 0.00020 -0.00330 0.00192 -0.00138 1.88099 A72 1.95343 -0.00058 0.00747 -0.00551 0.00193 1.95536 A73 1.95253 -0.00005 -0.00107 0.00018 -0.00089 1.95164 A74 1.90208 -0.00016 0.00196 -0.00064 0.00130 1.90338 A75 1.88866 0.00022 -0.00043 0.00030 -0.00015 1.88851 A76 1.89124 0.00031 -0.00393 0.00228 -0.00169 1.88955 A77 1.87328 0.00031 -0.00453 0.00387 -0.00065 1.87263 D1 -0.41340 -0.00020 -0.01497 -0.00335 -0.01822 -0.43162 D2 1.51756 -0.00013 -0.01193 -0.00420 -0.01614 1.50142 D3 -1.93713 -0.00006 -0.01669 -0.00317 -0.01993 -1.95706 D4 -1.97560 0.00027 -0.00333 -0.00398 -0.00776 -1.98336 D5 -2.95242 -0.00018 -0.00379 -0.00522 -0.00844 -2.96087 D6 -2.99834 -0.00042 -0.01599 -0.00575 -0.02157 -3.01991 D7 -2.45292 -0.00045 -0.01976 -0.00572 -0.02553 -2.47845 D8 -0.13754 -0.00001 0.02215 -0.00294 0.01912 -0.11842 D9 -2.06301 0.00023 0.01823 -0.00099 0.01731 -2.04570 D10 1.65728 -0.00013 0.01617 -0.00384 0.01243 1.66972 D11 2.28976 0.00006 0.01517 -0.00277 0.01240 2.30216 D12 2.54031 0.00021 0.02012 -0.00079 0.01926 2.55956 D13 1.85860 0.00063 0.02751 0.00265 0.03026 1.88887 D14 1.33891 0.00010 0.01679 0.00005 0.01699 1.35590 D15 1.07281 -0.00046 -0.01987 -0.00054 -0.02047 1.05234 D16 -0.51408 -0.00006 -0.01653 -0.00042 -0.01692 -0.53099 D17 -2.58640 -0.00056 -0.02681 -0.00120 -0.02800 -2.61440 D18 -2.79045 0.00004 -0.00633 0.00093 -0.00538 -2.79583 D19 2.75987 0.00038 -0.00909 0.00339 -0.00574 2.75413 D20 2.20697 -0.00051 -0.02340 0.00062 -0.02241 2.18456 D21 0.62482 0.00009 -0.01193 0.00023 -0.01183 0.61298 D22 -1.28916 -0.00014 -0.01467 0.00042 -0.01434 -1.30350 D23 -2.79263 0.00049 -0.00408 0.00397 -0.00019 -2.79282 D24 2.76582 0.00035 -0.00451 0.00357 -0.00101 2.76481 D25 -2.16618 -0.00042 -0.01505 -0.00557 -0.02096 -2.18714 D26 1.70750 -0.00037 -0.00415 -0.00805 -0.01207 1.69544 D27 -0.20109 -0.00057 -0.00677 -0.00753 -0.01427 -0.21537 D28 2.82025 -0.00018 0.00495 -0.00583 -0.00080 2.81945 D29 -2.75498 -0.00010 0.00602 -0.00577 0.00027 -2.75471 D30 -1.06437 -0.00009 -0.02024 0.00279 -0.01735 -1.08172 D31 -3.00715 -0.00046 -0.02267 -0.00226 -0.02500 -3.03214 D32 0.86783 -0.00021 -0.01600 0.00102 -0.01509 0.85274 D33 -2.77253 0.00038 -0.00925 0.00502 -0.00426 -2.77680 D34 2.77508 0.00021 -0.00761 0.00393 -0.00371 2.77136 D35 -0.02526 -0.00008 -0.01690 0.00270 -0.01421 -0.03947 D36 -1.57770 0.00024 -0.01033 0.00168 -0.00865 -1.58636 D37 1.89716 -0.00008 -0.01497 0.00244 -0.01229 1.88486 D38 -2.81051 0.00040 -0.00282 0.00428 0.00147 -2.80904 D39 2.73384 0.00031 -0.00074 0.00330 0.00248 2.73632 D40 0.86560 0.00005 0.00078 0.00943 0.01031 0.87591 D41 -0.87820 0.00018 0.01242 -0.00946 0.00294 -0.87525 D42 0.66783 0.00017 -0.02485 0.00910 -0.01566 0.65217 D43 0.06131 -0.00038 0.01067 -0.01365 -0.00294 0.05837 D44 3.05963 -0.00040 0.01553 -0.01300 0.00257 3.06220 D45 -3.08657 -0.00020 -0.00717 -0.00137 -0.00877 -3.09534 D46 -0.08825 -0.00021 -0.00231 -0.00072 -0.00326 -0.09150 D47 -0.00915 0.00040 -0.01304 0.01459 0.00152 -0.00764 D48 -3.08884 0.00033 -0.00857 0.00973 0.00114 -3.08770 D49 3.13859 0.00022 0.00481 0.00258 0.00715 -3.13745 D50 0.05890 0.00015 0.00927 -0.00228 0.00677 0.06568 D51 1.25777 0.00012 0.02844 0.00238 0.03059 1.28835 D52 -0.83742 -0.00000 0.03025 0.00008 0.03010 -0.80732 D53 -2.92611 0.00012 0.03023 0.00142 0.03143 -2.89468 D54 -0.27170 0.00007 0.02996 -0.00242 0.02762 -0.24408 D55 -2.36689 -0.00006 0.03177 -0.00472 0.02713 -2.33975 D56 1.82762 0.00007 0.03175 -0.00339 0.02846 1.85608 D57 2.86261 0.00028 0.00898 0.01179 0.02090 2.88351 D58 0.76742 0.00015 0.01079 0.00949 0.02042 0.78784 D59 -1.32126 0.00028 0.01077 0.01083 0.02174 -1.29952 D60 -0.09014 0.00019 -0.00393 0.00722 0.00328 -0.08686 D61 3.11277 0.00011 -0.00252 0.00478 0.00222 3.11500 D62 -3.08619 0.00017 -0.00835 0.00614 -0.00227 -3.08846 D63 0.11672 0.00009 -0.00694 0.00370 -0.00332 0.11340 D64 -1.03984 0.00003 0.00824 0.00187 0.01008 -1.02977 D65 -3.12323 -0.00005 0.01154 -0.00023 0.01128 -3.11196 D66 1.06143 0.00009 0.00935 0.00233 0.01163 1.07306 D67 0.62730 0.00005 0.00510 -0.00001 0.00509 0.63239 D68 -1.45609 -0.00003 0.00839 -0.00211 0.00629 -1.44979 D69 2.72857 0.00011 0.00620 0.00045 0.00665 2.73522 D70 -2.68527 0.00007 0.01054 0.00113 0.01170 -2.67357 D71 1.51452 -0.00001 0.01383 -0.00097 0.01290 1.52742 D72 -0.58400 0.00013 0.01164 0.00158 0.01326 -0.57075 D73 0.08508 0.00005 -0.00390 0.00149 -0.00242 0.08266 D74 -3.11600 0.00003 0.01081 -0.00332 0.00726 -3.10874 D75 -3.11559 0.00011 -0.00494 0.00350 -0.00142 -3.11701 D76 -0.03349 0.00010 0.00976 -0.00131 0.00826 -0.02523 D77 0.68609 -0.00002 0.01627 -0.00008 0.01618 0.70227 D78 -1.42924 0.00010 0.01423 0.00205 0.01626 -1.41298 D79 2.75862 0.00017 0.01241 0.00353 0.01591 2.77453 D80 2.22380 -0.00000 0.01993 -0.00084 0.01912 2.24292 D81 0.10847 0.00012 0.01789 0.00128 0.01920 0.12767 D82 -1.98685 0.00019 0.01607 0.00277 0.01885 -1.96800 D83 -0.84716 -0.00009 0.02141 -0.00349 0.01792 -0.82924 D84 -2.96248 0.00003 0.01937 -0.00136 0.01800 -2.94448 D85 1.22538 0.00010 0.01754 0.00012 0.01765 1.24303 D86 -0.04686 -0.00028 0.01066 -0.01007 0.00056 -0.04630 D87 3.03513 -0.00026 0.00660 -0.00577 0.00082 3.03595 D88 -3.12898 -0.00028 -0.00313 -0.00549 -0.00886 -3.13784 D89 -0.04699 -0.00026 -0.00719 -0.00119 -0.00860 -0.05559 D90 1.01468 -0.00017 -0.00136 0.00245 0.00090 1.01558 D91 -1.09064 -0.00014 -0.00095 0.00266 0.00154 -1.08911 D92 3.10244 -0.00015 -0.00097 0.00239 0.00126 3.10370 D93 2.59734 0.00011 -0.01081 0.00603 -0.00471 2.59262 D94 0.49202 0.00014 -0.01040 0.00624 -0.00408 0.48794 D95 -1.59808 0.00012 -0.01042 0.00597 -0.00435 -1.60244 D96 -0.61432 0.00010 0.00595 0.00048 0.00651 -0.60781 D97 -2.71964 0.00013 0.00636 0.00069 0.00714 -2.71249 D98 1.47345 0.00012 0.00634 0.00042 0.00687 1.48031 D99 1.28136 -0.00045 -0.03402 -0.00744 -0.04145 1.23992 D100 -0.84167 -0.00028 -0.03802 -0.00399 -0.04200 -0.88367 D101 -2.91031 -0.00053 -0.03303 -0.00849 -0.04148 -2.95179 D102 -0.37600 -0.00004 -0.04095 0.00118 -0.03979 -0.41578 D103 -2.49903 0.00012 -0.04495 0.00463 -0.04034 -2.53937 D104 1.71552 -0.00013 -0.03996 0.00014 -0.03982 1.67570 D105 2.83676 -0.00011 -0.03587 -0.00429 -0.04017 2.79659 D106 0.71372 0.00006 -0.03987 -0.00084 -0.04072 0.67301 D107 -1.35491 -0.00019 -0.03488 -0.00533 -0.04020 -1.39511 Item Value Threshold Converged? Maximum Force 0.002573 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.089111 0.001800 NO RMS Displacement 0.015567 0.001200 NO Predicted change in Energy=-1.806283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.086458 -2.097817 10.802291 2 16 0 1.693543 0.105046 10.696090 3 16 0 3.759294 0.270478 11.186434 4 16 0 4.501748 -1.125222 9.961009 5 16 0 3.228821 -2.760595 10.421720 6 8 0 0.662384 -2.473252 12.408994 7 6 0 0.645352 -2.619257 8.529315 8 6 0 0.388695 -3.772147 9.380354 9 6 0 -0.733438 -3.441335 10.221296 10 6 0 -1.085894 -2.070197 9.978054 11 6 0 -0.250276 -1.583608 8.900981 12 6 0 1.679943 -2.508483 7.450581 13 6 0 1.049826 -5.109841 9.254304 14 6 0 -1.391155 -4.314538 11.240424 15 6 0 -2.170942 -1.308278 10.669245 16 6 0 -0.395564 -0.241733 8.261643 17 1 0 2.417221 -3.320147 7.513237 18 1 0 2.227540 -1.552843 7.523545 19 1 0 1.203523 -2.551439 6.454916 20 1 0 2.103318 -5.003630 8.954696 21 1 0 0.545393 -5.721584 8.485309 22 1 0 1.020583 -5.663974 10.203675 23 1 0 -1.475003 -3.799685 12.211096 24 1 0 -0.840476 -5.252294 11.395536 25 1 0 -2.413613 -4.567826 10.910909 26 1 0 -1.920178 -0.239044 10.754767 27 1 0 -2.344879 -1.701758 11.682292 28 1 0 -3.122015 -1.381751 10.110856 29 1 0 0.517900 0.063633 7.731492 30 1 0 -0.642555 0.538158 8.998601 31 1 0 -1.224052 -0.277838 7.531438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.287451 0.000000 3 S 3.591718 2.129585 0.000000 4 S 3.649370 3.152764 2.000221 0.000000 5 S 2.274605 3.262554 3.170741 2.122980 0.000000 6 O 1.703609 3.262659 4.314343 4.748739 3.258592 7 C 2.373372 3.635305 5.010736 4.376491 3.205539 8 C 2.304812 4.297256 5.564681 4.925502 3.189669 9 C 2.335513 4.323480 5.907088 5.730559 4.025304 10 C 2.323627 3.601739 5.514960 5.667011 4.392067 11 C 2.380388 3.138853 4.973689 4.890348 3.975180 12 C 3.428533 4.167019 5.099306 4.022218 3.360097 13 C 3.386723 5.448684 6.326308 5.319058 3.410254 14 C 3.353265 5.417046 6.895826 6.821653 4.942590 15 C 3.354359 4.114905 6.158543 6.712667 5.597136 16 C 3.477978 3.226632 5.106819 5.258523 4.913936 17 H 3.752718 4.731406 5.309060 3.892883 3.071003 18 H 3.514148 3.619225 4.368927 3.360969 3.295549 19 H 4.372545 5.028378 6.073092 5.020466 4.458824 20 H 3.590454 5.412849 5.961470 4.669816 2.906909 21 H 4.335072 6.336830 7.316423 6.241553 4.440487 22 H 3.616650 5.828973 6.609392 5.725178 3.654239 23 H 3.382627 5.251842 6.709249 6.923669 5.138826 24 H 3.743761 5.967543 7.190454 6.901446 4.869914 25 H 4.285235 6.224998 7.847921 7.783061 5.944951 26 H 3.535132 3.630540 5.718597 6.531194 5.742938 27 H 3.564455 4.532768 6.434013 7.083185 5.811739 28 H 4.324590 5.073723 7.158152 7.629549 6.506225 29 H 3.798017 3.189466 4.741945 4.717538 4.750019 30 H 3.631962 2.920001 4.922858 5.491531 5.281533 31 H 4.398780 4.321340 6.204303 6.277393 5.860537 6 7 8 9 10 6 O 0.000000 7 C 3.882462 0.000000 8 C 3.306764 1.455780 0.000000 9 C 2.769752 2.332310 1.440765 0.000000 10 C 3.021324 2.323256 2.329869 1.436457 0.000000 11 C 3.732367 1.418750 2.329761 2.329769 1.447450 12 C 5.061870 1.498773 2.643519 3.790974 3.772276 13 C 4.129622 2.625303 1.497467 2.626598 3.784778 14 C 2.995483 3.790970 2.630954 1.494556 2.593035 15 C 3.523014 3.772198 3.779370 2.610940 1.495191 16 C 4.826950 2.609171 3.785552 3.767208 2.601135 17 H 5.269261 2.159440 2.793805 4.156310 4.462007 18 H 5.211954 2.156880 3.428469 4.428504 4.155852 19 H 5.979129 2.149253 3.272960 4.327742 4.229128 20 H 4.517883 2.826986 2.153523 3.477387 4.452343 21 H 5.095159 3.104249 2.150805 3.138247 4.268724 22 H 3.895182 3.494936 2.157811 2.831435 4.171736 23 H 2.523294 4.409628 3.389281 2.153517 2.851142 24 H 3.317946 4.166028 2.786154 2.160988 3.492167 25 H 4.011640 4.338914 3.290689 2.137179 2.978457 26 H 3.794441 4.147287 4.438776 3.456532 2.156951 27 H 3.188563 4.441232 4.130116 2.785207 2.150632 28 H 4.560097 4.269162 4.309607 3.155849 2.153459 29 H 5.323127 2.801904 4.177158 4.477697 3.488901 30 H 4.733100 3.442122 4.448364 4.164085 2.821240 31 H 5.671775 3.157954 4.269619 4.181357 3.036045 11 12 13 14 15 11 C 0.000000 12 C 2.585498 0.000000 13 C 3.774840 3.227620 0.000000 14 C 3.772609 5.201576 3.245854 0.000000 15 C 2.625171 5.160388 5.179506 3.157834 0.000000 16 C 1.493483 3.178633 5.174264 5.143159 3.175852 17 H 3.472310 1.098318 2.846768 5.420744 5.921084 18 H 2.835109 1.103826 4.127319 5.876827 5.413121 19 H 3.005572 1.104614 3.795473 5.722060 5.540129 20 H 4.151968 2.944039 1.100405 4.232108 5.904625 21 H 4.234231 3.561164 1.104552 3.649747 5.623639 22 H 4.467827 4.239270 1.099647 2.951662 5.419841 23 H 4.167471 5.855202 4.102912 1.101957 3.011435 24 H 4.475533 5.426204 2.859792 1.098496 4.225270 25 H 4.198261 5.742122 3.877309 1.103700 3.277490 26 H 2.834246 5.387845 5.898896 4.138283 1.101571 27 H 3.483822 5.895539 5.388337 2.816284 1.100611 28 H 3.122728 5.604052 5.660087 3.587902 1.105322 29 H 2.161297 2.836377 5.419108 5.926676 4.212173 30 H 2.159932 4.131874 5.901646 5.397670 2.921703 31 H 2.128127 3.662718 5.611332 5.484474 3.435729 16 17 18 19 20 16 C 0.000000 17 H 4.236567 0.000000 18 H 3.023983 1.777483 0.000000 19 H 3.340073 1.784382 1.785434 0.000000 20 H 5.422213 2.238404 3.737854 3.615491 0.000000 21 H 5.564548 3.196180 4.597065 3.821708 1.778458 22 H 5.931076 3.831785 5.053833 4.875914 1.779976 23 H 5.424241 6.119578 6.382025 6.470412 4.985780 24 H 5.926632 5.423838 6.171788 5.990182 3.832160 25 H 5.459507 6.036375 6.488810 6.083204 4.941594 26 H 2.922349 6.230067 5.419449 5.795981 6.490767 27 H 4.199088 6.532824 6.182585 6.374839 6.174835 28 H 3.486082 6.417798 5.944846 5.783109 6.462106 29 H 1.099420 3.886518 2.362013 2.989704 5.448571 30 H 1.101063 5.143447 3.845194 4.407261 6.184913 31 H 1.104942 4.744981 3.679564 3.495895 5.952324 21 22 23 24 25 21 H 0.000000 22 H 1.783790 0.000000 23 H 4.653728 3.705842 0.000000 24 H 3.257343 2.248011 1.782649 0.000000 25 H 3.996299 3.673611 1.778064 1.782728 0.000000 26 H 6.425553 6.195292 3.872627 5.168078 4.359612 27 H 5.893502 5.404794 2.331869 3.866751 2.968855 28 H 5.909859 5.958789 3.601396 4.672999 3.360504 29 H 5.834187 6.258583 6.242094 6.597688 6.336630 30 H 6.392109 6.533350 5.461682 6.270073 5.732769 31 H 5.803032 6.417920 5.862216 6.310594 5.589264 26 27 28 29 30 26 H 0.000000 27 H 1.783314 0.000000 28 H 1.778992 1.782064 0.000000 29 H 3.895642 5.188539 4.582521 0.000000 30 H 2.306617 3.888101 3.327295 1.782525 0.000000 31 H 3.297869 4.529171 3.387372 1.786343 1.776670 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.184825 -0.095059 -0.495609 2 16 0 1.373055 -1.642839 0.144563 3 16 0 3.304481 -0.942958 -0.416587 4 16 0 3.222064 0.902484 0.350508 5 16 0 1.367098 1.566943 -0.439834 6 8 0 -0.623965 -0.395526 -2.113990 7 6 0 -0.973225 0.731121 1.584955 8 6 0 -1.680209 1.362404 0.479988 9 6 0 -2.456737 0.338416 -0.171362 10 6 0 -2.142803 -0.920803 0.444449 11 6 0 -1.252699 -0.659520 1.555556 12 6 0 -0.083638 1.403295 2.586522 13 6 0 -1.731798 2.834205 0.208793 14 6 0 -3.374838 0.501944 -1.339286 15 6 0 -2.695309 -2.252347 0.047809 16 6 0 -0.797038 -1.693766 2.531875 17 1 0 0.190810 2.417464 2.266459 18 1 0 0.850838 0.833914 2.731410 19 1 0 -0.591831 1.476008 3.564594 20 1 0 -0.774277 3.315978 0.457666 21 1 0 -2.515130 3.314908 0.821452 22 1 0 -1.951624 3.040852 -0.848655 23 1 0 -3.141414 -0.225019 -2.133859 24 1 0 -3.317457 1.511083 -1.769449 25 1 0 -4.416919 0.322873 -1.022818 26 1 0 -1.968434 -3.059907 0.229353 27 1 0 -2.963153 -2.265689 -1.019630 28 1 0 -3.606084 -2.490134 0.627190 29 1 0 0.114414 -1.385603 3.063869 30 1 0 -0.599462 -2.659959 2.042207 31 1 0 -1.594089 -1.860906 3.278648 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5049425 0.2821899 0.2636227 Standard basis: def2TZVPP (5D, 7F) There are 884 symmetry adapted cartesian basis functions of A symmetry. There are 775 symmetry adapted basis functions of A symmetry. 775 basis functions, 1192 primitive gaussians, 884 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1964.0970390335 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36760 LenP2D= 76787. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 775 RedAO= T EigKep= 5.51D-06 NBF= 775 NBsUse= 775 1.00D-06 EigRej= -1.00D+00 NBFU= 775 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999992 -0.003508 0.000906 0.001469 Ang= -0.45 deg. ExpMin= 4.40D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 75. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 18750000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 480. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1975 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 977 609. Error on total polarization charges = 0.01881 SCF Done: E(RMN15L) = -2135.88333962 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36760 LenP2D= 76787. LDataN: DoStor=T MaxTD1=10 Len= 848 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.002083987 0.001321236 -0.001461944 2 16 0.000016234 -0.001162326 -0.000151158 3 16 0.000187633 -0.000086380 0.000311561 4 16 0.000301067 0.000570992 -0.000353165 5 16 -0.001007864 -0.000531737 0.000842392 6 8 -0.000688190 0.000692723 -0.000008565 7 6 -0.000644340 0.001229236 0.000820436 8 6 -0.000163725 0.000902280 -0.000103441 9 6 -0.000586987 0.003063544 -0.001217347 10 6 0.001720133 -0.004235114 0.000043065 11 6 -0.001930714 -0.001207414 0.002332234 12 6 0.002460019 0.000251246 -0.002756135 13 6 0.001366413 -0.003314886 -0.001050923 14 6 -0.002100984 -0.002236974 0.002272370 15 6 -0.003487814 0.002634140 0.001464720 16 6 -0.001054247 0.003020040 -0.002552762 17 1 -0.000194684 0.000067648 0.000060382 18 1 0.000020738 -0.000348787 0.000047292 19 1 -0.000063545 0.000248911 0.001072622 20 1 -0.000533762 0.000013439 0.000419700 21 1 -0.000076713 0.000849189 0.000595512 22 1 0.000002715 0.000191104 -0.000251773 23 1 0.000298601 -0.000099871 -0.000521898 24 1 0.000340657 0.000287709 -0.000206888 25 1 0.000826067 0.000162886 -0.000155551 26 1 0.000283752 -0.000656613 -0.000066096 27 1 0.000262976 0.000162535 -0.000262608 28 1 0.001045560 -0.000435574 0.000158745 29 1 0.000201212 -0.000445175 0.000432966 30 1 0.000255924 -0.000479666 -0.000178690 31 1 0.000859881 -0.000428340 0.000424946 ------------------------------------------------------------------- Cartesian Forces: Max 0.004235114 RMS 0.001261078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002852760 RMS 0.000510751 Search for a local minimum. Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.87D-04 DEPred=-1.81D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 1.5942D+00 5.7689D-01 Trust test= 1.04D+00 RLast= 1.92D-01 DXMaxT set to 9.48D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00188 0.00600 0.00767 0.00812 0.00862 Eigenvalues --- 0.00901 0.01734 0.01983 0.02094 0.02706 Eigenvalues --- 0.02924 0.03009 0.04008 0.04132 0.04213 Eigenvalues --- 0.04705 0.04853 0.04961 0.05354 0.05687 Eigenvalues --- 0.05706 0.05741 0.05803 0.05806 0.05825 Eigenvalues --- 0.05868 0.05906 0.05931 0.05965 0.06067 Eigenvalues --- 0.07877 0.08379 0.08934 0.09430 0.09744 Eigenvalues --- 0.13149 0.15974 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16046 0.16238 Eigenvalues --- 0.16632 0.17022 0.18551 0.21184 0.21799 Eigenvalues --- 0.22038 0.22079 0.23037 0.23260 0.25307 Eigenvalues --- 0.30993 0.31569 0.32511 0.32819 0.33079 Eigenvalues --- 0.33357 0.34268 0.34348 0.36394 0.37889 Eigenvalues --- 0.40020 0.47819 0.51564 0.57463 0.57553 Eigenvalues --- 0.57637 0.57659 0.57711 0.57769 0.57781 Eigenvalues --- 0.57866 0.57878 0.57942 0.57967 0.58002 Eigenvalues --- 0.58229 0.58891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-4.14619361D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.25415 -0.87727 -0.30480 -0.07207 Iteration 1 RMS(Cart)= 0.02987162 RMS(Int)= 0.00076924 Iteration 2 RMS(Cart)= 0.00080626 RMS(Int)= 0.00018695 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00018695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32266 -0.00099 0.00971 -0.00516 0.00456 4.32721 R2 4.29838 -0.00064 0.01141 -0.00393 0.00748 4.30586 R3 3.21935 0.00001 0.00090 0.00007 0.00097 3.22032 R4 4.48502 0.00004 -0.00668 -0.00438 -0.01114 4.47388 R5 4.35546 0.00040 0.00894 0.00096 0.00968 4.36514 R6 4.41348 0.00033 0.00131 0.00460 0.00565 4.41913 R7 4.39102 0.00001 -0.00716 0.00456 -0.00281 4.38821 R8 4.49828 -0.00012 -0.01778 0.00054 -0.01745 4.48083 R9 4.02433 0.00018 -0.01168 0.00296 -0.00876 4.01558 R10 3.77987 -0.00010 0.00637 -0.00112 0.00528 3.78515 R11 4.01185 0.00055 -0.02042 0.00639 -0.01404 3.99781 R12 2.75103 0.00097 -0.00387 0.00173 -0.00189 2.74914 R13 2.68105 0.00056 0.00231 0.00024 0.00282 2.68387 R14 2.83227 0.00268 -0.00456 0.00605 0.00149 2.83376 R15 2.72265 0.00071 -0.00218 0.00139 -0.00022 2.72243 R16 2.82980 0.00237 -0.00573 0.00573 -0.00000 2.82980 R17 2.71451 -0.00104 0.00514 -0.00333 0.00213 2.71664 R18 2.82430 0.00233 -0.00650 0.00623 -0.00027 2.82403 R19 2.73528 0.00052 -0.00122 0.00127 0.00020 2.73549 R20 2.82550 0.00285 -0.00630 0.00709 0.00079 2.82629 R21 2.82227 0.00228 -0.00558 0.00589 0.00031 2.82258 R22 2.07552 -0.00018 -0.00093 -0.00027 -0.00121 2.07431 R23 2.08593 -0.00029 -0.00001 -0.00062 -0.00063 2.08530 R24 2.08742 -0.00094 0.00057 -0.00163 -0.00106 2.08636 R25 2.07946 -0.00063 -0.00054 -0.00099 -0.00153 2.07794 R26 2.08730 -0.00084 0.00059 -0.00154 -0.00096 2.08635 R27 2.07803 -0.00032 -0.00140 -0.00044 -0.00184 2.07619 R28 2.08240 -0.00053 -0.00103 -0.00081 -0.00185 2.08055 R29 2.07586 -0.00011 -0.00159 -0.00008 -0.00167 2.07419 R30 2.08569 -0.00076 0.00067 -0.00146 -0.00079 2.08490 R31 2.08167 -0.00057 -0.00050 -0.00095 -0.00145 2.08022 R32 2.07985 -0.00034 -0.00159 -0.00042 -0.00201 2.07785 R33 2.08876 -0.00096 0.00100 -0.00183 -0.00083 2.08792 R34 2.07760 -0.00016 -0.00154 -0.00008 -0.00162 2.07599 R35 2.08071 -0.00051 -0.00102 -0.00070 -0.00172 2.07898 R36 2.08804 -0.00092 0.00119 -0.00185 -0.00066 2.08738 A1 1.59367 -0.00009 -0.00772 0.00222 -0.00569 1.58798 A2 1.89872 -0.00020 0.00634 -0.00271 0.00346 1.90218 A3 1.78896 -0.00017 -0.01312 -0.00128 -0.01400 1.77496 A4 2.42081 0.00004 -0.01312 -0.00053 -0.01378 2.40704 A5 2.41771 0.00020 0.01616 0.00087 0.01682 2.43453 A6 1.79282 0.00049 0.01576 0.00245 0.01860 1.81142 A7 1.47457 0.00014 -0.00106 0.00069 0.00039 1.47496 A8 1.90502 0.00018 0.00629 -0.00052 0.00570 1.91072 A9 1.52157 -0.00002 0.00498 0.00206 0.00730 1.52887 A10 1.54104 -0.00009 -0.00698 -0.00074 -0.00743 1.53360 A11 2.12314 -0.00002 -0.01354 -0.00197 -0.01540 2.10774 A12 2.54039 0.00010 0.00260 0.00099 0.00312 2.54352 A13 2.04678 0.00030 0.01217 0.00434 0.01664 2.06342 A14 2.51246 0.00027 0.00209 0.00224 0.00382 2.51628 A15 1.92452 0.00018 0.00954 0.00285 0.01249 1.93701 A16 1.48456 -0.00007 -0.00237 0.00093 -0.00100 1.48356 A17 1.67543 -0.00049 -0.01684 -0.00286 -0.01947 1.65596 A18 2.29311 -0.00042 -0.01734 -0.00352 -0.02100 2.27211 A19 1.03625 0.00028 0.00009 0.00052 0.00078 1.03703 A20 1.03461 0.00026 0.00185 0.00039 0.00239 1.03701 A21 1.05499 -0.00004 0.00023 -0.00090 -0.00045 1.05453 A22 1.04042 0.00009 0.00129 -0.00010 0.00132 1.04175 A23 1.03327 -0.00004 0.00263 -0.00086 0.00191 1.03517 A24 1.89818 0.00022 0.00013 -0.00023 -0.00010 1.89808 A25 1.73634 -0.00019 -0.00306 0.00037 -0.00280 1.73355 A26 1.75381 -0.00035 0.00249 -0.00124 0.00112 1.75493 A27 1.95691 0.00014 0.00502 -0.00130 0.00368 1.96059 A28 2.14691 0.00000 -0.01263 0.00112 -0.01155 2.13535 A29 1.88984 -0.00047 0.00072 -0.00080 -0.00007 1.88977 A30 2.21554 -0.00008 0.00840 -0.00223 0.00630 2.22184 A31 2.17775 0.00055 -0.00913 0.00309 -0.00639 2.17135 A32 2.17391 0.00035 -0.00238 0.00505 0.00273 2.17664 A33 1.87202 -0.00006 0.00152 -0.00032 0.00113 1.87315 A34 2.19001 0.00014 -0.00117 0.00060 -0.00069 2.18933 A35 2.21193 -0.00009 0.00125 -0.00099 0.00036 2.21229 A36 2.10526 0.00015 0.00146 0.00045 0.00198 2.10725 A37 1.88750 0.00021 -0.00047 0.00061 0.00009 1.88758 A38 2.22258 -0.00022 0.00177 -0.00398 -0.00212 2.22046 A39 2.17144 0.00001 -0.00121 0.00335 0.00210 2.17354 A40 2.11826 0.00003 -0.01487 0.00244 -0.01229 2.10597 A41 1.88099 0.00023 -0.00087 0.00049 -0.00039 1.88060 A42 2.19714 0.00013 -0.00719 0.00334 -0.00410 2.19305 A43 2.20387 -0.00037 0.00926 -0.00392 0.00520 2.20907 A44 2.20266 0.00010 -0.00526 0.00152 -0.00369 2.19897 A45 1.89018 0.00011 -0.00036 0.00013 -0.00016 1.89002 A46 2.22074 -0.00071 -0.00008 -0.00627 -0.00630 2.21444 A47 2.17054 0.00061 0.00040 0.00610 0.00638 2.17692 A48 1.94733 -0.00005 0.00298 -0.00192 0.00105 1.94838 A49 1.93784 0.00023 -0.00076 0.00044 -0.00033 1.93751 A50 1.92640 -0.00073 0.00525 -0.00429 0.00096 1.92736 A51 1.87865 -0.00003 -0.00110 0.00108 -0.00002 1.87862 A52 1.88831 0.00040 -0.00298 0.00312 0.00013 1.88844 A53 1.88306 0.00021 -0.00380 0.00190 -0.00190 1.88116 A54 1.93839 0.00009 0.00183 -0.00029 0.00154 1.93993 A55 1.93021 -0.00084 0.00383 -0.00535 -0.00153 1.92868 A56 1.94522 0.00006 0.00102 0.00004 0.00106 1.94628 A57 1.87666 0.00046 -0.00547 0.00395 -0.00152 1.87514 A58 1.88511 -0.00004 0.00074 0.00042 0.00115 1.88625 A59 1.88581 0.00030 -0.00233 0.00154 -0.00079 1.88502 A60 1.94031 -0.00017 0.00189 -0.00174 0.00014 1.94045 A61 1.95459 -0.00058 0.00445 -0.00406 0.00038 1.95497 A62 1.91578 -0.00027 0.00348 -0.00163 0.00184 1.91762 A63 1.88874 0.00029 -0.00283 0.00141 -0.00142 1.88732 A64 1.87519 0.00040 -0.00437 0.00415 -0.00023 1.87497 A65 1.88667 0.00039 -0.00314 0.00236 -0.00080 1.88587 A66 1.94476 -0.00040 0.00498 -0.00334 0.00162 1.94639 A67 1.93693 0.00003 0.00021 -0.00108 -0.00088 1.93605 A68 1.93587 -0.00072 0.00761 -0.00460 0.00299 1.93886 A69 1.88760 0.00015 -0.00366 0.00149 -0.00217 1.88543 A70 1.87509 0.00063 -0.00609 0.00500 -0.00113 1.87396 A71 1.88099 0.00037 -0.00370 0.00306 -0.00064 1.88035 A72 1.95536 -0.00080 0.00635 -0.00623 0.00011 1.95547 A73 1.95164 -0.00004 -0.00198 0.00045 -0.00153 1.95011 A74 1.90338 -0.00030 0.00314 -0.00204 0.00109 1.90447 A75 1.88851 0.00033 -0.00052 0.00124 0.00072 1.88923 A76 1.88955 0.00046 -0.00435 0.00242 -0.00194 1.88761 A77 1.87263 0.00042 -0.00315 0.00472 0.00157 1.87420 D1 -0.43162 -0.00002 -0.01635 0.00214 -0.01409 -0.44571 D2 1.50142 0.00011 -0.01151 0.00199 -0.00961 1.49182 D3 -1.95706 0.00002 -0.01949 -0.00045 -0.02018 -1.97724 D4 -1.98336 0.00022 0.00343 0.00073 0.00332 -1.98004 D5 -2.96087 -0.00012 0.00251 0.00067 0.00420 -2.95667 D6 -3.01991 -0.00029 -0.02201 -0.00099 -0.02268 -3.04259 D7 -2.47845 -0.00032 -0.02932 -0.00199 -0.03135 -2.50981 D8 -0.11842 -0.00019 0.01448 -0.00206 0.01224 -0.10618 D9 -2.04570 0.00003 0.00963 0.00008 0.00984 -2.03585 D10 1.66972 -0.00036 0.00178 -0.00342 -0.00145 1.66827 D11 2.30216 -0.00015 0.00135 -0.00263 -0.00133 2.30084 D12 2.55956 0.00000 0.01401 0.00008 0.01382 2.57338 D13 1.88887 0.00066 0.03374 0.00689 0.04087 1.92973 D14 1.35590 -0.00009 0.00913 -0.00025 0.00916 1.36506 D15 1.05234 -0.00015 -0.03850 0.00058 -0.03797 1.01437 D16 -0.53099 -0.00006 -0.03234 -0.00221 -0.03431 -0.56530 D17 -2.61440 -0.00057 -0.05299 -0.00605 -0.05920 -2.67360 D18 -2.79583 0.00010 -0.01067 0.00229 -0.00835 -2.80418 D19 2.75413 0.00055 -0.01218 0.00423 -0.00796 2.74617 D20 2.18456 -0.00027 -0.04242 -0.00212 -0.04391 2.14066 D21 0.61298 -0.00004 -0.02275 -0.00466 -0.02758 0.58541 D22 -1.30350 -0.00022 -0.02782 -0.00411 -0.03207 -1.33557 D23 -2.79282 0.00050 -0.00172 0.00146 -0.00037 -2.79319 D24 2.76481 0.00036 -0.00331 0.00127 -0.00214 2.76267 D25 -2.18714 -0.00033 -0.03723 -0.00714 -0.04505 -2.23219 D26 1.69544 -0.00047 -0.02001 -0.01021 -0.02989 1.66555 D27 -0.21537 -0.00064 -0.02422 -0.00992 -0.03407 -0.24943 D28 2.81945 -0.00021 0.00077 -0.00471 -0.00388 2.81558 D29 -2.75471 -0.00010 0.00287 -0.00427 -0.00131 -2.75603 D30 -1.08172 0.00008 -0.03448 0.00237 -0.03184 -1.11356 D31 -3.03214 -0.00063 -0.04757 -0.00683 -0.05454 -3.08669 D32 0.85274 -0.00017 -0.02929 -0.00078 -0.03027 0.82247 D33 -2.77680 0.00052 -0.01035 0.00522 -0.00519 -2.78199 D34 2.77136 0.00032 -0.00886 0.00421 -0.00468 2.76668 D35 -0.03947 0.00016 -0.02839 0.00480 -0.02360 -0.06308 D36 -1.58636 0.00022 -0.01788 0.00241 -0.01550 -1.60186 D37 1.88486 -0.00008 -0.02466 0.00098 -0.02316 1.86170 D38 -2.80904 0.00051 0.00055 0.00703 0.00755 -2.80149 D39 2.73632 0.00039 0.00292 0.00693 0.00967 2.74599 D40 0.87591 0.00028 0.01016 -0.00066 0.00949 0.88539 D41 -0.87525 -0.00004 -0.00028 -0.00017 -0.00044 -0.87569 D42 0.65217 0.00032 -0.01108 0.00190 -0.00906 0.64311 D43 0.05837 -0.00034 -0.00186 -0.00266 -0.00453 0.05384 D44 3.06220 -0.00043 0.00965 -0.00806 0.00162 3.06382 D45 -3.09534 -0.00015 -0.01764 0.00309 -0.01473 -3.11007 D46 -0.09150 -0.00025 -0.00613 -0.00231 -0.00858 -0.10008 D47 -0.00764 0.00031 -0.00156 0.00253 0.00096 -0.00668 D48 -3.08770 0.00027 -0.00100 0.00301 0.00198 -3.08571 D49 -3.13745 0.00014 0.01388 -0.00302 0.01069 -3.12676 D50 0.06568 0.00010 0.01444 -0.00254 0.01171 0.07739 D51 1.28835 0.00008 0.05916 0.00287 0.06180 1.35015 D52 -0.80732 -0.00000 0.05907 0.00250 0.06134 -0.74598 D53 -2.89468 0.00006 0.06089 0.00264 0.06331 -2.83137 D54 -0.24408 0.00007 0.05486 0.00132 0.05629 -0.18779 D55 -2.33975 -0.00001 0.05477 0.00095 0.05583 -2.28392 D56 1.85608 0.00005 0.05659 0.00109 0.05780 1.91387 D57 2.88351 0.00028 0.03656 0.00793 0.04461 2.92812 D58 0.78784 0.00019 0.03647 0.00756 0.04415 0.83199 D59 -1.29952 0.00026 0.03829 0.00770 0.04611 -1.25340 D60 -0.08686 0.00019 0.00474 0.00163 0.00639 -0.08047 D61 3.11500 0.00011 0.00321 0.00191 0.00512 3.12012 D62 -3.08846 0.00026 -0.00668 0.00695 0.00024 -3.08822 D63 0.11340 0.00018 -0.00821 0.00724 -0.00103 0.11237 D64 -1.02977 0.00005 0.01877 0.00040 0.01916 -1.01061 D65 -3.11196 -0.00004 0.02194 -0.00087 0.02106 -3.09090 D66 1.07306 0.00010 0.02165 0.00076 0.02239 1.09545 D67 0.63239 0.00007 0.00898 0.00155 0.01052 0.64291 D68 -1.44979 -0.00001 0.01215 0.00028 0.01242 -1.43737 D69 2.73522 0.00013 0.01185 0.00191 0.01375 2.74897 D70 -2.67357 -0.00003 0.02267 -0.00480 0.01789 -2.65568 D71 1.52742 -0.00012 0.02584 -0.00607 0.01979 1.54722 D72 -0.57075 0.00003 0.02554 -0.00444 0.02112 -0.54962 D73 0.08266 0.00000 -0.00580 -0.00009 -0.00590 0.07676 D74 -3.10874 -0.00006 0.01507 -0.00214 0.01273 -3.09601 D75 -3.11701 0.00007 -0.00419 -0.00067 -0.00485 -3.12186 D76 -0.02523 0.00001 0.01668 -0.00272 0.01378 -0.01145 D77 0.70227 -0.00001 0.03097 0.00076 0.03172 0.73399 D78 -1.41298 0.00013 0.03019 0.00301 0.03318 -1.37980 D79 2.77453 0.00020 0.02894 0.00378 0.03270 2.80723 D80 2.24292 -0.00006 0.03756 -0.00285 0.03473 2.27765 D81 0.12767 0.00009 0.03677 -0.00060 0.03619 0.16386 D82 -1.96800 0.00016 0.03553 0.00017 0.03571 -1.93229 D83 -0.82924 -0.00015 0.03574 -0.00237 0.03336 -0.79588 D84 -2.94448 -0.00001 0.03496 -0.00013 0.03482 -2.90966 D85 1.24303 0.00006 0.03371 0.00064 0.03434 1.27737 D86 -0.04630 -0.00020 0.00460 -0.00154 0.00306 -0.04324 D87 3.03595 -0.00022 0.00404 -0.00254 0.00151 3.03747 D88 -3.13784 -0.00016 -0.01549 0.00025 -0.01545 3.12989 D89 -0.05559 -0.00017 -0.01605 -0.00074 -0.01699 -0.07258 D90 1.01558 -0.00027 0.00077 0.00121 0.00183 1.01741 D91 -1.08911 -0.00021 0.00191 0.00232 0.00408 -1.08502 D92 3.10370 -0.00023 0.00141 0.00223 0.00349 3.10720 D93 2.59262 0.00017 -0.01178 0.00608 -0.00565 2.58697 D94 0.48794 0.00023 -0.01064 0.00719 -0.00340 0.48454 D95 -1.60244 0.00022 -0.01115 0.00710 -0.00399 -1.60642 D96 -0.60781 0.00011 0.01228 0.00384 0.01621 -0.59160 D97 -2.71249 0.00018 0.01342 0.00495 0.01847 -2.69403 D98 1.48031 0.00016 0.01292 0.00486 0.01788 1.49819 D99 1.23992 -0.00045 -0.07737 -0.00170 -0.07900 1.16092 D100 -0.88367 -0.00027 -0.07984 0.00085 -0.07891 -0.96258 D101 -2.95179 -0.00058 -0.07676 -0.00395 -0.08063 -3.03242 D102 -0.41578 0.00006 -0.07722 0.00491 -0.07235 -0.48813 D103 -2.53937 0.00024 -0.07969 0.00746 -0.07226 -2.61163 D104 1.67570 -0.00007 -0.07660 0.00265 -0.07398 1.60172 D105 2.79659 0.00004 -0.07655 0.00575 -0.07085 2.72574 D106 0.67301 0.00022 -0.07902 0.00831 -0.07076 0.60225 D107 -1.39511 -0.00009 -0.07594 0.00350 -0.07248 -1.46759 Item Value Threshold Converged? Maximum Force 0.002853 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.152581 0.001800 NO RMS Displacement 0.029811 0.001200 NO Predicted change in Energy=-2.193394D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.077780 -2.082182 10.792173 2 16 0 1.729242 0.107268 10.632869 3 16 0 3.782764 0.249074 11.160467 4 16 0 4.522102 -1.187026 9.975959 5 16 0 3.217057 -2.785011 10.443774 6 8 0 0.626907 -2.410736 12.402390 7 6 0 0.638671 -2.618265 8.528384 8 6 0 0.383911 -3.771518 9.377791 9 6 0 -0.736305 -3.443327 10.222110 10 6 0 -1.096253 -2.073434 9.976178 11 6 0 -0.261231 -1.584157 8.899715 12 6 0 1.680261 -2.491010 7.457133 13 6 0 1.050722 -5.106454 9.252438 14 6 0 -1.384922 -4.319264 11.244511 15 6 0 -2.173486 -1.314642 10.683745 16 6 0 -0.403999 -0.245225 8.253293 17 1 0 2.394879 -3.323688 7.486562 18 1 0 2.252970 -1.554710 7.571355 19 1 0 1.207436 -2.477487 6.459544 20 1 0 2.106795 -4.997116 8.966317 21 1 0 0.557850 -5.713271 8.472842 22 1 0 1.009574 -5.667584 10.196114 23 1 0 -1.499228 -3.792641 12.204594 24 1 0 -0.810010 -5.236789 11.424452 25 1 0 -2.393687 -4.609042 10.904428 26 1 0 -1.925992 -0.245278 10.767284 27 1 0 -2.329353 -1.708129 11.698576 28 1 0 -3.133787 -1.389658 10.142490 29 1 0 0.532544 0.089141 7.786460 30 1 0 -0.723297 0.522812 8.973363 31 1 0 -1.178415 -0.303453 7.467792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.289862 0.000000 3 S 3.589892 2.124952 0.000000 4 S 3.651146 3.147506 2.003014 0.000000 5 S 2.278565 3.258010 3.168493 2.115550 0.000000 6 O 1.704122 3.269050 4.310034 4.749482 3.268813 7 C 2.367476 3.612026 5.003480 4.384628 3.216302 8 C 2.309933 4.293031 5.558354 4.915489 3.183745 9 C 2.338503 4.342162 5.910696 5.727333 4.013924 10 C 2.322142 3.629066 5.531851 5.687850 4.396548 11 C 2.371155 3.134760 4.982532 4.918973 3.990571 12 C 3.413592 4.103504 5.063917 4.015087 3.371676 13 C 3.393780 5.435888 6.307639 5.285441 3.391369 14 C 3.357685 5.446679 6.897953 6.805371 4.916637 15 C 3.342396 4.153999 6.176519 6.734104 5.592632 16 C 3.466409 3.215175 5.121033 5.302928 4.935664 17 H 3.768707 4.702529 5.309278 3.909924 3.116288 18 H 3.468857 3.522688 4.298328 3.326601 3.270152 19 H 4.352557 4.936586 6.013744 5.001747 4.472945 20 H 3.590190 5.382813 5.928379 4.622756 2.882528 21 H 4.339865 6.317954 7.291978 6.201738 4.419350 22 H 3.635251 5.835888 6.605104 5.697519 3.639168 23 H 3.400232 5.301191 6.732392 6.929103 5.134116 24 H 3.730292 5.969367 7.159466 6.850558 4.815622 25 H 4.295196 6.270236 7.862276 7.771769 5.917748 26 H 3.521006 3.674656 5.743594 6.564374 5.745073 27 H 3.545425 4.572044 6.440355 7.083883 5.787648 28 H 4.317288 5.111781 7.180556 7.660381 6.509301 29 H 3.747831 3.087792 4.687583 4.726424 4.746439 30 H 3.652114 2.990248 5.016267 5.607402 5.350719 31 H 4.393837 4.317508 6.209221 6.290270 5.859588 6 7 8 9 10 6 O 0.000000 7 C 3.879578 0.000000 8 C 3.325504 1.454781 0.000000 9 C 2.770959 2.332380 1.440649 0.000000 10 C 2.994921 2.324416 2.330760 1.437585 0.000000 11 C 3.706852 1.420243 2.330089 2.330437 1.447559 12 C 5.056833 1.499560 2.647480 3.793652 3.772132 13 C 4.167579 2.623952 1.497466 2.626732 3.785830 14 C 3.005099 3.790207 2.629342 1.494414 2.595333 15 C 3.463721 3.775347 3.779158 2.609578 1.495610 16 C 4.792412 2.606561 3.784184 3.770216 2.605743 17 H 5.303261 2.160389 2.796657 4.159550 4.466467 18 H 5.168729 2.157085 3.416260 4.419179 4.155664 19 H 5.971506 2.150211 3.296797 4.343717 4.223382 20 H 4.548190 2.829506 2.154003 3.474838 4.452781 21 H 5.133503 3.096559 2.149323 3.144427 4.271357 22 H 3.952359 3.495316 2.157816 2.827735 4.171425 23 H 2.543469 4.411835 3.396686 2.152746 2.843220 24 H 3.317781 4.164439 2.785909 2.160455 3.490881 25 H 4.024975 4.336355 3.278280 2.138075 2.995712 26 H 3.725597 4.149848 4.438548 3.455443 2.157885 27 H 3.119051 4.437074 4.123763 2.780047 2.149567 28 H 4.504726 4.283252 4.316506 3.157818 2.155633 29 H 5.250247 2.809228 4.178410 4.474449 3.482035 30 H 4.710305 3.452438 4.453172 4.158100 2.808064 31 H 5.661279 3.128100 4.256341 4.200064 3.071088 11 12 13 14 15 11 C 0.000000 12 C 2.583179 0.000000 13 C 3.775211 3.234190 0.000000 14 C 3.773799 5.204045 3.243514 0.000000 15 C 2.629091 5.161998 5.178996 3.156588 0.000000 16 C 1.493648 3.165685 5.171659 5.148533 3.190899 17 H 3.475326 1.097679 2.846635 5.422199 5.926905 18 H 2.843697 1.103495 4.109298 5.862516 5.416467 19 H 2.984871 1.104052 3.838787 5.745291 5.534141 20 H 4.154549 2.956372 1.099596 4.223948 5.901778 21 H 4.231158 3.560117 1.104047 3.660569 5.629940 22 H 4.468777 4.247641 1.098673 2.941209 5.414587 23 H 4.163204 5.860185 4.116257 1.100980 2.984642 24 H 4.474056 5.429582 2.863032 1.097613 4.217932 25 H 4.209058 5.741685 3.852329 1.103283 3.309117 26 H 2.837576 5.385672 5.898018 4.137374 1.100805 27 H 3.482258 5.888950 5.381181 2.813566 1.099549 28 H 3.135904 5.621314 5.667175 3.585466 1.104881 29 H 2.160865 2.843042 5.423265 5.921893 4.205647 30 H 2.158297 4.142362 5.908778 5.389022 2.899085 31 H 2.128810 3.599659 5.587740 5.516610 3.514972 16 17 18 19 20 16 C 0.000000 17 H 4.230666 0.000000 18 H 3.039618 1.776686 0.000000 19 H 3.285918 1.783491 1.783475 0.000000 20 H 5.421528 2.252338 3.717183 3.666235 0.000000 21 H 5.556337 3.171361 4.580365 3.865957 1.776408 22 H 5.930828 3.841171 5.034990 4.917094 1.779276 23 H 5.421851 6.135455 6.368220 6.485465 4.994057 24 H 5.927631 5.425703 6.147024 6.027781 3.821993 25 H 5.479988 6.021985 6.483035 6.104801 4.915406 26 H 2.938811 6.237762 5.421466 5.775617 6.487436 27 H 4.209162 6.532186 6.168887 6.367750 6.161338 28 H 3.511486 6.431219 5.971191 5.796005 6.469995 29 H 1.098565 3.899440 2.389222 2.967114 5.453470 30 H 1.100151 5.170025 3.891001 4.364494 6.203150 31 H 1.104591 4.678739 3.653870 3.381608 5.921879 21 22 23 24 25 21 H 0.000000 22 H 1.782080 0.000000 23 H 4.674009 3.720683 0.000000 24 H 3.287868 2.237249 1.780226 0.000000 25 H 3.980390 3.633786 1.776794 1.781158 0.000000 26 H 6.429065 6.192348 3.851204 5.156788 4.390897 27 H 5.897665 5.392875 2.300077 3.851621 3.008339 28 H 5.925330 5.955750 3.563479 4.673733 3.390093 29 H 5.842922 6.258903 6.222237 6.588092 6.352753 30 H 6.385968 6.543619 5.446655 6.260060 5.731940 31 H 5.769824 6.403509 5.891914 6.334720 5.641405 26 27 28 29 30 26 H 0.000000 27 H 1.780432 0.000000 28 H 1.777284 1.780433 0.000000 29 H 3.878343 5.169650 4.602141 0.000000 30 H 2.292289 3.870826 3.291635 1.781557 0.000000 31 H 3.383623 4.604053 3.486737 1.784113 1.776680 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.186720 -0.097827 -0.490184 2 16 0 1.380856 -1.635200 0.159940 3 16 0 3.301854 -0.942377 -0.427583 4 16 0 3.225118 0.909605 0.331587 5 16 0 1.367782 1.567323 -0.438649 6 8 0 -0.632316 -0.409337 -2.105250 7 6 0 -0.968049 0.702792 1.596315 8 6 0 -1.665646 1.369475 0.507609 9 6 0 -2.454893 0.372892 -0.170167 10 6 0 -2.164600 -0.905555 0.419711 11 6 0 -1.270129 -0.683643 1.536000 12 6 0 -0.055293 1.327950 2.608606 13 6 0 -1.691800 2.847623 0.269285 14 6 0 -3.364067 0.580294 -1.337925 15 6 0 -2.727934 -2.218214 -0.023493 16 6 0 -0.827272 -1.740047 2.494577 17 1 0 0.200390 2.360979 2.339581 18 1 0 0.887858 0.761510 2.694119 19 1 0 -0.533370 1.339024 3.603719 20 1 0 -0.723427 3.306454 0.515939 21 1 0 -2.456821 3.328200 0.903878 22 1 0 -1.923334 3.082738 -0.778664 23 1 0 -3.162680 -0.153081 -2.134016 24 1 0 -3.261321 1.585848 -1.765778 25 1 0 -4.413507 0.447764 -1.024325 26 1 0 -2.014554 -3.040172 0.141569 27 1 0 -2.980074 -2.196208 -1.093515 28 1 0 -3.649349 -2.464116 0.534439 29 1 0 0.126089 -1.485242 2.977303 30 1 0 -0.713089 -2.716402 2.000587 31 1 0 -1.591942 -1.856585 3.283133 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5065535 0.2822517 0.2634201 Standard basis: def2TZVPP (5D, 7F) There are 884 symmetry adapted cartesian basis functions of A symmetry. There are 775 symmetry adapted basis functions of A symmetry. 775 basis functions, 1192 primitive gaussians, 884 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1964.7421187082 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36763 LenP2D= 76805. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 775 RedAO= T EigKep= 5.70D-06 NBF= 775 NBsUse= 775 1.00D-06 EigRej= -1.00D+00 NBFU= 775 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999966 -0.007583 -0.000218 0.003104 Ang= -0.94 deg. ExpMin= 4.40D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 75. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 18540588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1251. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 937 661. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1251. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1431 286. Error on total polarization charges = 0.01880 SCF Done: E(RMN15L) = -2135.88360048 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36763 LenP2D= 76805. LDataN: DoStor=T MaxTD1=10 Len= 848 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.003579352 0.001153037 -0.002016943 2 16 -0.000881281 -0.001285179 0.000125763 3 16 0.000755454 -0.000623697 0.000089472 4 16 0.001003300 0.001855893 -0.000540206 5 16 -0.002450478 -0.001322957 0.001633705 6 8 -0.000698152 0.000680555 0.000002900 7 6 -0.000724207 0.001600096 0.000999546 8 6 0.000490085 0.001092415 0.000053237 9 6 -0.000937092 0.003532691 -0.001910264 10 6 0.001556095 -0.005072796 0.000346017 11 6 -0.002040315 -0.000991213 0.002677383 12 6 0.001978975 0.000059954 -0.002564469 13 6 0.000894066 -0.002984501 -0.001364538 14 6 -0.002065497 -0.001953199 0.002000642 15 6 -0.003610852 0.002694692 0.000653454 16 6 -0.001400729 0.002515151 -0.002573978 17 1 0.000161277 -0.000351513 0.000298383 18 1 0.000159876 0.000087787 0.000075804 19 1 -0.000295819 0.000110471 0.000799834 20 1 -0.000106187 0.000174327 0.000291957 21 1 -0.000346827 0.000699472 0.000397644 22 1 0.000041821 -0.000012941 0.000277371 23 1 0.000337112 0.000258874 -0.000056875 24 1 0.000687765 -0.000211565 -0.000203673 25 1 0.000551876 0.000186686 -0.000278960 26 1 0.000565506 -0.000216862 -0.000163705 27 1 0.000267380 -0.000153210 0.000306242 28 1 0.000913765 -0.000589634 -0.000041182 29 1 0.000702334 -0.000448618 -0.000010197 30 1 0.000339472 -0.000030378 0.000226511 31 1 0.000571921 -0.000453838 0.000469126 ------------------------------------------------------------------- Cartesian Forces: Max 0.005072796 RMS 0.001380260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002590100 RMS 0.000526954 Search for a local minimum. Step number 8 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -2.61D-04 DEPred=-2.19D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-01 DXNew= 1.5942D+00 1.0516D+00 Trust test= 1.19D+00 RLast= 3.51D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00172 0.00568 0.00771 0.00815 0.00865 Eigenvalues --- 0.00901 0.01705 0.01982 0.02062 0.02699 Eigenvalues --- 0.02929 0.03017 0.04022 0.04183 0.04231 Eigenvalues --- 0.04703 0.04843 0.04991 0.05361 0.05690 Eigenvalues --- 0.05702 0.05733 0.05787 0.05794 0.05810 Eigenvalues --- 0.05868 0.05902 0.05932 0.05951 0.06057 Eigenvalues --- 0.07965 0.08361 0.08923 0.09505 0.09767 Eigenvalues --- 0.13106 0.15984 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16013 0.16041 0.16252 Eigenvalues --- 0.16590 0.17039 0.18664 0.21787 0.21923 Eigenvalues --- 0.22060 0.22139 0.23062 0.23285 0.25826 Eigenvalues --- 0.30946 0.31619 0.32503 0.32814 0.33086 Eigenvalues --- 0.33349 0.34235 0.34359 0.36399 0.37918 Eigenvalues --- 0.40308 0.46274 0.51551 0.57466 0.57551 Eigenvalues --- 0.57635 0.57658 0.57708 0.57771 0.57785 Eigenvalues --- 0.57866 0.57896 0.57945 0.57970 0.58003 Eigenvalues --- 0.58231 0.59312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-3.06958432D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.75070 -0.69927 -0.13214 0.11225 -0.03155 Iteration 1 RMS(Cart)= 0.02370028 RMS(Int)= 0.00040804 Iteration 2 RMS(Cart)= 0.00043624 RMS(Int)= 0.00014346 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00014346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32721 -0.00131 0.00275 -0.00343 -0.00068 4.32653 R2 4.30586 -0.00133 0.00551 -0.00369 0.00183 4.30769 R3 3.22032 0.00005 0.00074 0.00030 0.00105 3.22137 R4 4.47388 -0.00002 -0.00813 -0.00375 -0.01202 4.46186 R5 4.36514 0.00026 0.00695 -0.00025 0.00651 4.37165 R6 4.41913 0.00019 0.00428 0.00289 0.00698 4.42611 R7 4.38821 0.00024 -0.00182 0.00602 0.00405 4.39227 R8 4.48083 0.00004 -0.01234 0.00202 -0.01048 4.47036 R9 4.01558 0.00066 -0.00617 0.00281 -0.00337 4.01220 R10 3.78515 -0.00059 0.00378 -0.00125 0.00255 3.78769 R11 3.99781 0.00175 -0.00958 0.00659 -0.00299 3.99482 R12 2.74914 0.00064 -0.00121 -0.00036 -0.00135 2.74779 R13 2.68387 0.00054 0.00206 0.00022 0.00250 2.68637 R14 2.83376 0.00237 0.00145 0.00247 0.00392 2.83767 R15 2.72243 0.00067 -0.00006 0.00076 0.00113 2.72356 R16 2.82980 0.00213 0.00037 0.00208 0.00245 2.83225 R17 2.71664 -0.00153 0.00137 -0.00298 -0.00138 2.71527 R18 2.82403 0.00222 0.00023 0.00258 0.00280 2.82683 R19 2.73549 0.00021 0.00020 -0.00005 0.00034 2.73583 R20 2.82629 0.00259 0.00104 0.00292 0.00396 2.83026 R21 2.82258 0.00222 0.00061 0.00270 0.00331 2.82590 R22 2.07431 0.00037 -0.00089 0.00043 -0.00046 2.07386 R23 2.08530 0.00016 -0.00051 0.00010 -0.00041 2.08489 R24 2.08636 -0.00059 -0.00087 -0.00056 -0.00142 2.08493 R25 2.07794 -0.00017 -0.00117 -0.00015 -0.00131 2.07662 R26 2.08635 -0.00050 -0.00079 -0.00051 -0.00129 2.08505 R27 2.07619 0.00024 -0.00135 0.00026 -0.00110 2.07510 R28 2.08055 0.00004 -0.00139 0.00012 -0.00126 2.07929 R29 2.07419 0.00050 -0.00121 0.00053 -0.00068 2.07351 R30 2.08490 -0.00047 -0.00066 -0.00053 -0.00119 2.08372 R31 2.08022 -0.00009 -0.00110 -0.00005 -0.00115 2.07907 R32 2.07785 0.00031 -0.00148 0.00041 -0.00107 2.07677 R33 2.08792 -0.00074 -0.00072 -0.00084 -0.00155 2.08637 R34 2.07599 0.00047 -0.00117 0.00052 -0.00065 2.07533 R35 2.07898 0.00004 -0.00129 0.00007 -0.00123 2.07776 R36 2.08738 -0.00072 -0.00059 -0.00078 -0.00137 2.08601 A1 1.58798 0.00012 -0.00421 0.00189 -0.00247 1.58551 A2 1.90218 -0.00032 0.00232 -0.00194 0.00027 1.90245 A3 1.77496 -0.00007 -0.01015 -0.00120 -0.01106 1.76391 A4 2.40704 0.00007 -0.00996 -0.00095 -0.01099 2.39604 A5 2.43453 0.00007 0.01232 0.00252 0.01467 2.44920 A6 1.81142 0.00047 0.01371 0.00412 0.01808 1.82949 A7 1.47496 0.00020 0.00046 0.00194 0.00297 1.47793 A8 1.91072 0.00007 0.00406 -0.00054 0.00343 1.91415 A9 1.52887 0.00012 0.00540 0.00304 0.00873 1.53760 A10 1.53360 -0.00009 -0.00538 -0.00131 -0.00637 1.52723 A11 2.10774 -0.00003 -0.01118 -0.00314 -0.01420 2.09354 A12 2.54352 0.00006 0.00229 0.00068 0.00241 2.54593 A13 2.06342 0.00046 0.01223 0.00566 0.01798 2.08140 A14 2.51628 0.00022 0.00294 0.00097 0.00340 2.51969 A15 1.93701 0.00023 0.00925 0.00278 0.01211 1.94913 A16 1.48356 0.00001 -0.00055 0.00008 -0.00009 1.48347 A17 1.65596 -0.00044 -0.01411 -0.00397 -0.01781 1.63815 A18 2.27211 -0.00050 -0.01529 -0.00530 -0.02068 2.25143 A19 1.03703 0.00016 0.00058 0.00015 0.00089 1.03792 A20 1.03701 0.00014 0.00173 -0.00017 0.00170 1.03870 A21 1.05453 -0.00011 -0.00034 -0.00105 -0.00123 1.05330 A22 1.04175 0.00005 0.00095 -0.00050 0.00057 1.04232 A23 1.03517 -0.00019 0.00130 -0.00115 0.00028 1.03546 A24 1.89808 0.00004 -0.00024 -0.00068 -0.00093 1.89715 A25 1.73355 0.00005 -0.00211 -0.00001 -0.00219 1.73135 A26 1.75493 -0.00072 0.00179 -0.00198 -0.00026 1.75467 A27 1.96059 0.00015 0.00311 -0.00147 0.00162 1.96221 A28 2.13535 0.00000 -0.00816 0.00013 -0.00800 2.12736 A29 1.88977 -0.00039 -0.00008 -0.00055 -0.00063 1.88913 A30 2.22184 -0.00023 0.00449 -0.00147 0.00309 2.22492 A31 2.17135 0.00063 -0.00453 0.00210 -0.00251 2.16884 A32 2.17664 0.00031 0.00222 0.00405 0.00633 2.18297 A33 1.87315 -0.00023 0.00075 -0.00014 0.00059 1.87374 A34 2.18933 0.00018 -0.00044 0.00017 -0.00030 2.18903 A35 2.21229 0.00003 0.00021 -0.00064 -0.00038 2.21190 A36 2.10725 0.00002 0.00146 -0.00118 0.00034 2.10758 A37 1.88758 0.00033 0.00011 0.00047 0.00052 1.88810 A38 2.22046 -0.00026 -0.00180 -0.00206 -0.00378 2.21668 A39 2.17354 -0.00007 0.00173 0.00154 0.00325 2.17679 A40 2.10597 0.00015 -0.00875 0.00227 -0.00639 2.09958 A41 1.88060 0.00028 -0.00026 0.00026 0.00003 1.88063 A42 2.19305 0.00030 -0.00276 0.00319 0.00037 2.19342 A43 2.20907 -0.00058 0.00350 -0.00348 -0.00010 2.20897 A44 2.19897 0.00015 -0.00248 0.00265 0.00015 2.19911 A45 1.89002 0.00002 -0.00010 0.00011 0.00005 1.89006 A46 2.21444 -0.00070 -0.00493 -0.00445 -0.00932 2.20512 A47 2.17692 0.00067 0.00498 0.00420 0.00907 2.18599 A48 1.94838 -0.00027 0.00069 -0.00141 -0.00072 1.94766 A49 1.93751 0.00021 -0.00029 0.00030 0.00001 1.93752 A50 1.92736 -0.00081 0.00041 -0.00260 -0.00219 1.92517 A51 1.87862 0.00008 0.00010 0.00094 0.00103 1.87966 A52 1.88844 0.00056 0.00030 0.00208 0.00239 1.89082 A53 1.88116 0.00029 -0.00127 0.00090 -0.00037 1.88079 A54 1.93993 -0.00005 0.00109 -0.00060 0.00049 1.94042 A55 1.92868 -0.00092 -0.00145 -0.00280 -0.00425 1.92443 A56 1.94628 0.00003 0.00077 -0.00039 0.00038 1.94666 A57 1.87514 0.00059 -0.00083 0.00250 0.00167 1.87681 A58 1.88625 0.00003 0.00084 0.00038 0.00122 1.88748 A59 1.88502 0.00038 -0.00048 0.00112 0.00065 1.88566 A60 1.94045 -0.00031 0.00000 -0.00138 -0.00138 1.93907 A61 1.95497 -0.00066 0.00002 -0.00261 -0.00259 1.95238 A62 1.91762 -0.00033 0.00122 -0.00065 0.00057 1.91819 A63 1.88732 0.00041 -0.00094 0.00108 0.00013 1.88745 A64 1.87497 0.00050 0.00010 0.00239 0.00249 1.87746 A65 1.88587 0.00047 -0.00043 0.00147 0.00104 1.88691 A66 1.94639 -0.00064 0.00098 -0.00266 -0.00168 1.94470 A67 1.93605 -0.00008 -0.00068 -0.00073 -0.00141 1.93464 A68 1.93886 -0.00086 0.00182 -0.00276 -0.00093 1.93793 A69 1.88543 0.00033 -0.00147 0.00146 -0.00002 1.88542 A70 1.87396 0.00083 -0.00050 0.00320 0.00270 1.87666 A71 1.88035 0.00050 -0.00027 0.00186 0.00159 1.88193 A72 1.95547 -0.00095 -0.00033 -0.00388 -0.00421 1.95126 A73 1.95011 0.00006 -0.00105 0.00080 -0.00025 1.94986 A74 1.90447 -0.00041 0.00063 -0.00123 -0.00060 1.90387 A75 1.88923 0.00038 0.00059 0.00103 0.00161 1.89084 A76 1.88761 0.00054 -0.00124 0.00071 -0.00053 1.88708 A77 1.87420 0.00047 0.00145 0.00288 0.00432 1.87852 D1 -0.44571 0.00017 -0.01403 0.00244 -0.01149 -0.45719 D2 1.49182 0.00024 -0.01092 0.00228 -0.00871 1.48311 D3 -1.97724 0.00002 -0.01855 -0.00104 -0.01979 -1.99704 D4 -1.98004 0.00018 -0.00135 0.00229 0.00033 -1.97971 D5 -2.95667 -0.00011 -0.00074 0.00159 0.00154 -2.95513 D6 -3.04259 -0.00016 -0.02035 -0.00108 -0.02117 -3.06376 D7 -2.50981 -0.00027 -0.02672 -0.00300 -0.02970 -2.53950 D8 -0.10618 -0.00032 0.01387 -0.00355 0.01019 -0.09598 D9 -2.03585 -0.00003 0.01237 -0.00212 0.01034 -2.02551 D10 1.66827 -0.00039 0.00394 -0.00481 -0.00071 1.66755 D11 2.30084 -0.00026 0.00407 -0.00456 -0.00058 2.30026 D12 2.57338 -0.00008 0.01509 -0.00058 0.01423 2.58761 D13 1.92973 0.00082 0.03495 0.00803 0.04315 1.97288 D14 1.36506 -0.00004 0.01178 -0.00054 0.01153 1.37659 D15 1.01437 0.00007 -0.02761 -0.00260 -0.03021 0.98416 D16 -0.56530 -0.00008 -0.02489 -0.00520 -0.02984 -0.59515 D17 -2.67360 -0.00057 -0.04311 -0.00977 -0.05310 -2.72671 D18 -2.80418 0.00014 -0.00597 0.00127 -0.00468 -2.80886 D19 2.74617 0.00067 -0.00560 0.00287 -0.00274 2.74343 D20 2.14066 -0.00013 -0.03201 -0.00576 -0.03734 2.10332 D21 0.58541 -0.00020 -0.02009 -0.00717 -0.02738 0.55802 D22 -1.33557 -0.00026 -0.02328 -0.00635 -0.02974 -1.36531 D23 -2.79319 0.00048 -0.00017 0.00074 0.00050 -2.79269 D24 2.76267 0.00042 -0.00143 0.00106 -0.00044 2.76223 D25 -2.23219 -0.00017 -0.03312 -0.00729 -0.04091 -2.27309 D26 1.66555 -0.00054 -0.02211 -0.01018 -0.03204 1.63352 D27 -0.24943 -0.00063 -0.02517 -0.00923 -0.03431 -0.28374 D28 2.81558 -0.00019 -0.00309 -0.00267 -0.00574 2.80984 D29 -2.75603 -0.00004 -0.00123 -0.00226 -0.00343 -2.75946 D30 -1.11356 0.00034 -0.02289 0.00064 -0.02202 -1.13558 D31 -3.08669 -0.00074 -0.03962 -0.01072 -0.05045 -3.13714 D32 0.82247 -0.00004 -0.02192 -0.00180 -0.02388 0.79859 D33 -2.78199 0.00066 -0.00345 0.00444 0.00097 -2.78102 D34 2.76668 0.00050 -0.00313 0.00385 0.00072 2.76740 D35 -0.06308 0.00031 -0.01688 0.00082 -0.01603 -0.07910 D36 -1.60186 0.00012 -0.01098 -0.00174 -0.01280 -1.61466 D37 1.86170 -0.00004 -0.01666 -0.00118 -0.01738 1.84432 D38 -2.80149 0.00060 0.00589 0.00524 0.01109 -2.79040 D39 2.74599 0.00042 0.00739 0.00491 0.01215 2.75814 D40 0.88539 0.00040 0.00838 0.00046 0.00885 0.89424 D41 -0.87569 -0.00009 0.00155 -0.00225 -0.00069 -0.87638 D42 0.64311 0.00047 -0.01123 0.00426 -0.00689 0.63622 D43 0.05384 -0.00029 -0.00335 -0.00260 -0.00595 0.04788 D44 3.06382 -0.00048 0.00072 -0.00743 -0.00669 3.05713 D45 -3.11007 -0.00005 -0.01031 0.00165 -0.00871 -3.11878 D46 -0.10008 -0.00024 -0.00624 -0.00319 -0.00945 -0.10953 D47 -0.00668 0.00023 0.00086 0.00192 0.00277 -0.00390 D48 -3.08571 0.00030 0.00163 0.00409 0.00569 -3.08002 D49 -3.12676 0.00001 0.00747 -0.00212 0.00533 -3.12142 D50 0.07739 0.00008 0.00824 0.00005 0.00825 0.08564 D51 1.35015 -0.00007 0.04457 -0.00037 0.04414 1.39430 D52 -0.74598 -0.00013 0.04419 -0.00081 0.04331 -0.70266 D53 -2.83137 -0.00010 0.04569 -0.00044 0.04519 -2.78618 D54 -0.18779 0.00001 0.04052 -0.00109 0.03947 -0.14832 D55 -2.28392 -0.00005 0.04013 -0.00153 0.03864 -2.24528 D56 1.91387 -0.00001 0.04164 -0.00116 0.04052 1.95439 D57 2.92812 0.00027 0.03256 0.00375 0.03634 2.96446 D58 0.83199 0.00021 0.03217 0.00331 0.03551 0.86750 D59 -1.25340 0.00024 0.03368 0.00368 0.03739 -1.21601 D60 -0.08047 0.00018 0.00457 0.00218 0.00678 -0.07370 D61 3.12012 0.00012 0.00370 0.00308 0.00681 3.12692 D62 -3.08822 0.00036 0.00050 0.00702 0.00752 -3.08070 D63 0.11237 0.00031 -0.00037 0.00792 0.00755 0.11992 D64 -1.01061 0.00001 0.01389 -0.00072 0.01317 -0.99744 D65 -3.09090 -0.00009 0.01517 -0.00164 0.01353 -3.07736 D66 1.09545 0.00003 0.01624 -0.00092 0.01533 1.11078 D67 0.64291 0.00013 0.00783 0.00062 0.00843 0.65134 D68 -1.43737 0.00003 0.00911 -0.00030 0.00879 -1.42858 D69 2.74897 0.00015 0.01018 0.00042 0.01059 2.75956 D70 -2.65568 -0.00011 0.01270 -0.00509 0.00762 -2.64806 D71 1.54722 -0.00022 0.01399 -0.00601 0.00798 1.55520 D72 -0.54962 -0.00010 0.01505 -0.00529 0.00978 -0.53985 D73 0.07676 -0.00003 -0.00411 -0.00103 -0.00516 0.07160 D74 -3.09601 -0.00020 0.00912 -0.00196 0.00713 -3.08889 D75 -3.12186 0.00001 -0.00342 -0.00205 -0.00548 -3.12734 D76 -0.01145 -0.00015 0.00981 -0.00298 0.00680 -0.00464 D77 0.73399 0.00004 0.02301 0.00278 0.02579 0.75978 D78 -1.37980 0.00019 0.02420 0.00419 0.02839 -1.35140 D79 2.80723 0.00025 0.02391 0.00447 0.02838 2.83562 D80 2.27765 -0.00014 0.02492 -0.00077 0.02416 2.30180 D81 0.16386 0.00002 0.02612 0.00064 0.02676 0.19062 D82 -1.93229 0.00008 0.02583 0.00092 0.02675 -1.90554 D83 -0.79588 -0.00022 0.02400 0.00033 0.02433 -0.77154 D84 -2.90966 -0.00006 0.02520 0.00174 0.02694 -2.88272 D85 1.27737 -0.00000 0.02491 0.00202 0.02693 1.30430 D86 -0.04324 -0.00012 0.00201 -0.00057 0.00144 -0.04180 D87 3.03747 -0.00025 0.00084 -0.00307 -0.00225 3.03522 D88 3.12989 0.00002 -0.01117 0.00021 -0.01099 3.11890 D89 -0.07258 -0.00011 -0.01234 -0.00228 -0.01469 -0.08727 D90 1.01741 -0.00028 0.00142 0.00422 0.00564 1.02305 D91 -1.08502 -0.00022 0.00309 0.00466 0.00775 -1.07727 D92 3.10720 -0.00023 0.00267 0.00463 0.00730 3.11450 D93 2.58697 0.00026 -0.00370 0.00718 0.00347 2.59044 D94 0.48454 0.00032 -0.00203 0.00762 0.00558 0.49012 D95 -1.60642 0.00031 -0.00245 0.00759 0.00513 -1.60129 D96 -0.59160 0.00009 0.01185 0.00618 0.01804 -0.57356 D97 -2.69403 0.00015 0.01352 0.00662 0.02015 -2.67388 D98 1.49819 0.00014 0.01310 0.00659 0.01970 1.51790 D99 1.16092 -0.00035 -0.05726 0.00312 -0.05410 1.10682 D100 -0.96258 -0.00019 -0.05702 0.00400 -0.05298 -1.01557 D101 -3.03242 -0.00055 -0.05858 0.00074 -0.05780 -3.09022 D102 -0.48813 0.00020 -0.05212 0.00763 -0.04452 -0.53265 D103 -2.61163 0.00036 -0.05189 0.00851 -0.04341 -2.65504 D104 1.60172 0.00000 -0.05345 0.00525 -0.04822 1.55350 D105 2.72574 0.00032 -0.05099 0.01034 -0.04066 2.68508 D106 0.60225 0.00047 -0.05076 0.01123 -0.03955 0.56269 D107 -1.46759 0.00012 -0.05231 0.00797 -0.04437 -1.51196 Item Value Threshold Converged? Maximum Force 0.002590 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.108109 0.001800 NO RMS Displacement 0.023653 0.001200 NO Predicted change in Energy=-1.627777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.073240 -2.067973 10.785301 2 16 0 1.763325 0.105885 10.585437 3 16 0 3.806559 0.226036 11.149875 4 16 0 4.543393 -1.241220 10.000224 5 16 0 3.205730 -2.809224 10.470193 6 8 0 0.598706 -2.353694 12.397473 7 6 0 0.634293 -2.613182 8.530319 8 6 0 0.381873 -3.768074 9.376970 9 6 0 -0.737720 -3.443397 10.224492 10 6 0 -1.105922 -2.076763 9.976916 11 6 0 -0.272391 -1.582990 8.901109 12 6 0 1.680849 -2.474399 7.462442 13 6 0 1.049708 -5.103453 9.246420 14 6 0 -1.375370 -4.325045 11.251042 15 6 0 -2.180554 -1.318254 10.693129 16 6 0 -0.414291 -0.247936 8.242533 17 1 0 2.377954 -3.321975 7.467576 18 1 0 2.271530 -1.553490 7.604732 19 1 0 1.207566 -2.420279 6.467283 20 1 0 2.106690 -4.993078 8.966796 21 1 0 0.558417 -5.701097 8.459742 22 1 0 1.001788 -5.671567 10.184909 23 1 0 -1.511059 -3.790437 12.203128 24 1 0 -0.777044 -5.223880 11.446156 25 1 0 -2.371854 -4.645217 10.904116 26 1 0 -1.936797 -0.247851 10.765589 27 1 0 -2.319450 -1.705169 11.712327 28 1 0 -3.145966 -1.404319 10.164435 29 1 0 0.536128 0.099331 7.815690 30 1 0 -0.777495 0.515803 8.945161 31 1 0 -1.150338 -0.325892 7.423583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.289502 0.000000 3 S 3.586980 2.123166 0.000000 4 S 3.652646 3.144192 2.004361 0.000000 5 S 2.279531 3.254486 3.167928 2.113965 0.000000 6 O 1.704675 3.269456 4.301375 4.748153 3.273911 7 C 2.361117 3.590481 4.998651 4.395903 3.227048 8 C 2.313380 4.286765 5.551989 4.908328 3.176271 9 C 2.342195 4.356939 5.913675 5.726259 4.001668 10 C 2.324288 3.656068 5.550783 5.710818 4.401156 11 C 2.365611 3.135825 4.996735 4.951428 4.007868 12 C 3.402317 4.051884 5.040650 4.019357 3.388796 13 C 3.403359 5.425811 6.294984 5.262214 3.377801 14 C 3.362586 5.470610 6.897461 6.790160 4.888140 15 C 3.340322 4.194514 6.199917 6.759993 5.593277 16 C 3.462795 3.218136 5.147122 5.353010 4.962582 17 H 3.779167 4.674297 5.309296 3.928483 3.156555 18 H 3.437529 3.449116 4.253360 3.316211 3.265037 19 H 4.334448 4.863082 5.973643 4.999959 4.490794 20 H 3.596001 5.360721 5.907161 4.591507 2.870072 21 H 4.344290 6.300113 7.274486 6.176052 4.406031 22 H 3.653966 5.841175 6.601487 5.674949 3.623776 23 H 3.414048 5.340397 6.746738 6.928758 5.119956 24 H 3.717530 5.966633 7.127327 6.801422 4.758734 25 H 4.304066 6.306682 7.871614 7.760468 5.888005 26 H 3.517606 3.721355 5.775672 6.600411 5.752693 27 H 3.535725 4.606392 6.447782 7.088382 5.769701 28 H 4.315972 5.153552 7.208797 7.692841 6.512395 29 H 3.715412 3.029448 4.672104 4.756831 4.757400 30 H 3.672497 3.051935 5.094927 5.701942 5.408107 31 H 4.390933 4.321248 6.225810 6.316287 5.867206 6 7 8 9 10 6 O 0.000000 7 C 3.876014 0.000000 8 C 3.342293 1.454067 0.000000 9 C 2.774047 2.332788 1.441249 0.000000 10 C 2.973474 2.325670 2.331095 1.436857 0.000000 11 C 3.684747 1.421568 2.330043 2.330020 1.447739 12 C 5.053725 1.501632 2.650726 3.797019 3.774492 13 C 4.206390 2.624276 1.498762 2.628176 3.786981 14 C 3.016207 3.790983 2.628738 1.495896 2.598225 15 C 3.420703 3.778617 3.781523 2.611058 1.497707 16 C 4.766960 2.603216 3.783146 3.774088 2.613627 17 H 5.329839 2.161519 2.798058 4.162061 4.470429 18 H 5.138972 2.158750 3.408227 4.414802 4.160319 19 H 5.961736 2.149877 3.311284 4.352876 4.217554 20 H 4.583658 2.832379 2.154965 3.474764 4.454899 21 H 5.168410 3.089654 2.146871 3.145079 4.267042 22 H 4.008267 3.496633 2.158784 2.827048 4.172329 23 H 2.559905 4.413388 3.401597 2.152554 2.838456 24 H 3.321997 4.160495 2.782802 2.159659 3.488721 25 H 4.037998 4.336012 3.268726 2.139311 3.009858 26 H 3.677824 4.147496 4.438069 3.455732 2.158072 27 H 3.066862 4.435568 4.123907 2.781539 2.149972 28 H 4.462100 4.292091 4.318922 3.156120 2.156182 29 H 5.197498 2.806787 4.173513 4.469445 3.478881 30 H 4.695360 3.457714 4.458946 4.160954 2.809587 31 H 5.648957 3.105071 4.244055 4.211197 3.096293 11 12 13 14 15 11 C 0.000000 12 C 2.584476 0.000000 13 C 3.776354 3.239266 0.000000 14 C 3.775926 5.207576 3.241208 0.000000 15 C 2.631066 5.165698 5.182209 3.162337 0.000000 16 C 1.495401 3.155199 5.169829 5.157287 3.204791 17 H 3.478996 1.097437 2.846435 5.422933 5.932881 18 H 2.855345 1.103278 4.097588 5.854653 5.423520 19 H 2.968978 1.103298 3.866258 5.760559 5.527349 20 H 4.158491 2.964484 1.098901 4.217676 5.904661 21 H 4.224199 3.558939 1.103362 3.663933 5.630212 22 H 4.470810 4.253803 1.098094 2.932685 5.416357 23 H 4.160583 5.864668 4.125974 1.100311 2.973215 24 H 4.470797 5.428707 2.861880 1.097255 4.217915 25 H 4.218652 5.742994 3.829494 1.102655 3.339131 26 H 2.833572 5.381046 5.899488 4.144197 1.100196 27 H 3.479702 5.886903 5.383332 2.822733 1.098982 28 H 3.144098 5.634179 5.668335 3.584182 1.104058 29 H 2.159175 2.838882 5.420306 5.918663 4.203518 30 H 2.159167 4.145265 5.916543 5.395216 2.896158 31 H 2.129358 3.554323 5.566689 5.540153 3.568761 16 17 18 19 20 16 C 0.000000 17 H 4.224559 0.000000 18 H 3.053668 1.776985 0.000000 19 H 3.240525 1.784222 1.782451 0.000000 20 H 5.421833 2.261378 3.703128 3.698011 0.000000 21 H 5.543492 3.155207 4.568199 3.892950 1.776385 22 H 5.932442 3.846858 5.022759 4.943072 1.779032 23 H 5.425728 6.145676 6.360593 6.493702 5.000830 24 H 5.929148 5.422209 6.125528 6.048804 3.810042 25 H 5.500196 6.010113 6.481182 6.119485 4.891991 26 H 2.946835 6.240529 5.422704 5.751686 6.488653 27 H 4.218131 6.534338 6.162178 6.360952 6.159465 28 H 3.534541 6.439266 5.993629 5.801237 6.473324 29 H 1.098219 3.901133 2.405814 2.935552 5.452003 30 H 1.099501 5.183499 3.921132 4.324457 6.218261 31 H 1.103867 4.628963 3.639917 3.295554 5.896810 21 22 23 24 25 21 H 0.000000 22 H 1.781474 0.000000 23 H 4.684687 3.731791 0.000000 24 H 3.306033 2.226075 1.779479 0.000000 25 H 3.959335 3.598905 1.777371 1.781033 0.000000 26 H 6.425022 6.195899 3.846775 5.154518 4.421006 27 H 5.901599 5.394066 2.289699 3.851129 3.049563 28 H 5.923743 5.950940 3.538749 4.673718 3.413180 29 H 5.836117 6.255662 6.210546 6.575810 6.364391 30 H 6.377315 6.556400 5.449419 6.260905 5.745922 31 H 5.734658 6.390055 5.914155 6.349072 5.680033 26 27 28 29 30 26 H 0.000000 27 H 1.779469 0.000000 28 H 1.777890 1.780339 0.000000 29 H 3.864945 5.156969 4.619024 0.000000 30 H 2.289346 3.868792 3.283771 1.781786 0.000000 31 H 3.434183 4.654304 3.557781 1.782900 1.778388 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.185387 -0.099328 -0.485197 2 16 0 1.386528 -1.628965 0.171393 3 16 0 3.301135 -0.940836 -0.435723 4 16 0 3.230029 0.913661 0.321408 5 16 0 1.367594 1.568584 -0.434412 6 8 0 -0.631178 -0.419422 -2.099115 7 6 0 -0.967445 0.672314 1.604738 8 6 0 -1.652263 1.373229 0.530470 9 6 0 -2.451832 0.403318 -0.174626 10 6 0 -2.187642 -0.891209 0.390138 11 6 0 -1.293605 -0.708358 1.514065 12 6 0 -0.040911 1.256479 2.631961 13 6 0 -1.659686 2.858280 0.328345 14 6 0 -3.347067 0.655163 -1.346306 15 6 0 -2.762288 -2.187871 -0.091089 16 6 0 -0.868270 -1.783585 2.462327 17 1 0 0.204058 2.302234 2.406676 18 1 0 0.906172 0.692348 2.676820 19 1 0 -0.504292 1.216313 3.632427 20 1 0 -0.685060 3.298271 0.581516 21 1 0 -2.416016 3.328758 0.979515 22 1 0 -1.894416 3.122403 -0.711343 23 1 0 -3.167810 -0.078318 -2.146653 24 1 0 -3.200734 1.659212 -1.763967 25 1 0 -4.402074 0.561922 -1.039527 26 1 0 -2.062873 -3.021737 0.069893 27 1 0 -2.992218 -2.139278 -1.164649 28 1 0 -3.697080 -2.429975 0.444162 29 1 0 0.107186 -1.564204 2.916688 30 1 0 -0.806302 -2.762704 1.965952 31 1 0 -1.613613 -1.865968 3.272388 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5074499 0.2820036 0.2630946 Standard basis: def2TZVPP (5D, 7F) There are 884 symmetry adapted cartesian basis functions of A symmetry. There are 775 symmetry adapted basis functions of A symmetry. 775 basis functions, 1192 primitive gaussians, 884 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1964.4954249418 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36765 LenP2D= 76798. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 775 RedAO= T EigKep= 5.74D-06 NBF= 775 NBsUse= 775 1.00D-06 EigRej= -1.00D+00 NBFU= 775 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999967 -0.007531 0.000968 0.002892 Ang= -0.93 deg. ExpMin= 4.40D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 75. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 18795027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 59. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 711 413. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 59. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1275 228. EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.01880 SCF Done: E(RMN15L) = -2135.88385374 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36765 LenP2D= 76798. LDataN: DoStor=T MaxTD1=10 Len= 848 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.004015868 0.000801086 -0.002087039 2 16 -0.001090435 -0.000836058 0.000191398 3 16 0.000893056 -0.000968737 -0.000215146 4 16 0.001323647 0.002269795 -0.000466590 5 16 -0.002996569 -0.001489325 0.001862249 6 8 -0.000693718 0.000600547 -0.000181979 7 6 -0.000614597 0.001126790 0.000831987 8 6 0.000887843 0.000890452 0.000048299 9 6 -0.000935006 0.002522238 -0.001854401 10 6 0.000755092 -0.004167070 0.000441249 11 6 -0.001555163 -0.000221415 0.002409759 12 6 0.000989751 -0.000094098 -0.001450541 13 6 0.000212654 -0.001710703 -0.001123949 14 6 -0.001301026 -0.001089486 0.001112559 15 6 -0.002391845 0.001755000 -0.000170404 16 6 -0.001091737 0.001249018 -0.001577417 17 1 0.000337308 -0.000514293 0.000312676 18 1 0.000155868 0.000334204 0.000074056 19 1 -0.000301774 -0.000009079 0.000296651 20 1 0.000212209 0.000186561 0.000113064 21 1 -0.000402531 0.000362989 0.000147190 22 1 0.000075041 -0.000177414 0.000540754 23 1 0.000184777 0.000434907 0.000267370 24 1 0.000697441 -0.000465898 -0.000088984 25 1 0.000186969 0.000092391 -0.000251626 26 1 0.000490780 0.000125563 -0.000189104 27 1 0.000176229 -0.000299737 0.000640669 28 1 0.000513694 -0.000503843 -0.000112042 29 1 0.000815551 -0.000232826 -0.000264963 30 1 0.000274048 0.000342616 0.000395302 31 1 0.000176576 -0.000314175 0.000348952 ------------------------------------------------------------------- Cartesian Forces: Max 0.004167070 RMS 0.001133089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002116115 RMS 0.000428403 Search for a local minimum. Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -2.53D-04 DEPred=-1.63D-04 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 1.7686D+00 7.8689D-01 Trust test= 1.56D+00 RLast= 2.62D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00126 0.00569 0.00770 0.00821 0.00864 Eigenvalues --- 0.00901 0.01533 0.01992 0.02039 0.02695 Eigenvalues --- 0.02890 0.02990 0.04017 0.04143 0.04319 Eigenvalues --- 0.04543 0.04815 0.04992 0.05203 0.05713 Eigenvalues --- 0.05717 0.05749 0.05797 0.05800 0.05809 Eigenvalues --- 0.05869 0.05915 0.05941 0.05962 0.06018 Eigenvalues --- 0.07691 0.08112 0.08758 0.09023 0.09796 Eigenvalues --- 0.13075 0.15578 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16014 0.16042 0.16081 Eigenvalues --- 0.16267 0.16759 0.18721 0.20680 0.21808 Eigenvalues --- 0.22035 0.22139 0.22912 0.23148 0.25654 Eigenvalues --- 0.30917 0.31652 0.32513 0.32757 0.33050 Eigenvalues --- 0.33312 0.33855 0.34386 0.36052 0.37938 Eigenvalues --- 0.38466 0.43009 0.51537 0.57466 0.57536 Eigenvalues --- 0.57601 0.57658 0.57677 0.57739 0.57776 Eigenvalues --- 0.57816 0.57868 0.57918 0.57960 0.57978 Eigenvalues --- 0.58022 0.58235 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-5.97591218D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.34901 2.13695 -2.00000 0.73139 0.26802 RFO-DIIS coefs: 0.21266 Iteration 1 RMS(Cart)= 0.01844652 RMS(Int)= 0.00038334 Iteration 2 RMS(Cart)= 0.00022101 RMS(Int)= 0.00033661 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00033661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32653 -0.00101 -0.00746 -0.00116 -0.00861 4.31792 R2 4.30769 -0.00157 -0.01002 0.00105 -0.00896 4.29873 R3 3.22137 -0.00008 -0.00170 0.00237 0.00067 3.22204 R4 4.46186 -0.00024 0.01376 -0.02842 -0.01460 4.44727 R5 4.37165 0.00014 -0.01038 0.01172 0.00172 4.37337 R6 4.42611 0.00022 -0.00597 0.01792 0.01236 4.43847 R7 4.39227 0.00039 0.00088 0.01513 0.01633 4.40860 R8 4.47036 -0.00008 0.02180 -0.02648 -0.00430 4.46605 R9 4.01220 0.00076 0.01115 -0.00529 0.00591 4.01812 R10 3.78769 -0.00086 -0.00665 0.00414 -0.00259 3.78510 R11 3.99482 0.00212 0.01677 -0.00136 0.01542 4.01023 R12 2.74779 0.00014 0.00536 -0.00544 -0.00049 2.74729 R13 2.68637 0.00057 -0.00353 0.00620 0.00230 2.68867 R14 2.83767 0.00134 0.00265 0.00542 0.00807 2.84574 R15 2.72356 0.00040 0.00135 0.00157 0.00190 2.72546 R16 2.83225 0.00126 0.00457 0.00231 0.00688 2.83913 R17 2.71527 -0.00140 -0.00282 -0.00455 -0.00789 2.70737 R18 2.82683 0.00142 0.00472 0.00353 0.00825 2.83508 R19 2.73583 -0.00012 0.00157 -0.00084 0.00056 2.73639 R20 2.83026 0.00150 0.00413 0.00520 0.00932 2.83958 R21 2.82590 0.00140 0.00339 0.00496 0.00835 2.83425 R22 2.07386 0.00061 0.00050 0.00014 0.00064 2.07449 R23 2.08489 0.00037 -0.00021 -0.00001 -0.00022 2.08467 R24 2.08493 -0.00014 -0.00001 -0.00204 -0.00205 2.08288 R25 2.07662 0.00019 0.00082 -0.00185 -0.00103 2.07559 R26 2.08505 -0.00012 -0.00009 -0.00186 -0.00195 2.08310 R27 2.07510 0.00055 0.00137 -0.00128 0.00010 2.07519 R28 2.07929 0.00042 0.00111 -0.00150 -0.00038 2.07890 R29 2.07351 0.00075 0.00120 -0.00032 0.00088 2.07439 R30 2.08372 -0.00012 -0.00016 -0.00173 -0.00189 2.08183 R31 2.07907 0.00022 0.00065 -0.00149 -0.00084 2.07822 R32 2.07677 0.00068 0.00141 -0.00094 0.00047 2.07724 R33 2.08637 -0.00036 -0.00013 -0.00265 -0.00279 2.08358 R34 2.07533 0.00073 0.00112 -0.00027 0.00085 2.07618 R35 2.07776 0.00040 0.00113 -0.00156 -0.00043 2.07733 R36 2.08601 -0.00036 -0.00044 -0.00219 -0.00264 2.08337 A1 1.58551 0.00020 0.00746 -0.00377 0.00397 1.58948 A2 1.90245 -0.00025 -0.00513 0.00027 -0.00452 1.89793 A3 1.76391 -0.00001 0.01855 -0.02524 -0.00752 1.75638 A4 2.39604 0.00003 0.01878 -0.02597 -0.00701 2.38903 A5 2.44920 -0.00000 -0.02449 0.03489 0.01083 2.46004 A6 1.82949 0.00039 -0.02696 0.04439 0.01671 1.84621 A7 1.47793 0.00015 -0.00192 0.00813 0.00481 1.48274 A8 1.91415 0.00000 -0.00733 0.00700 -0.00026 1.91389 A9 1.53760 0.00025 -0.01162 0.02323 0.01131 1.54891 A10 1.52723 -0.00005 0.01071 -0.01549 -0.00518 1.52206 A11 2.09354 -0.00005 0.02227 -0.03532 -0.01324 2.08030 A12 2.54593 0.00005 -0.00351 0.00432 0.00124 2.54717 A13 2.08140 0.00057 -0.02440 0.04555 0.02091 2.10231 A14 2.51969 0.00004 -0.00345 0.00579 0.00312 2.52280 A15 1.94913 0.00017 -0.01692 0.02866 0.01160 1.96073 A16 1.48347 0.00001 0.00210 -0.00011 0.00132 1.48478 A17 1.63815 -0.00041 0.02735 -0.04303 -0.01590 1.62225 A18 2.25143 -0.00057 0.03049 -0.05140 -0.02062 2.23081 A19 1.03792 -0.00000 -0.00026 0.00098 0.00043 1.03835 A20 1.03870 0.00003 -0.00209 0.00262 0.00028 1.03899 A21 1.05330 -0.00014 0.00093 -0.00359 -0.00302 1.05028 A22 1.04232 0.00006 -0.00150 0.00190 0.00017 1.04249 A23 1.03546 -0.00023 -0.00213 0.00028 -0.00208 1.03338 A24 1.89715 -0.00017 0.00071 -0.00195 -0.00120 1.89595 A25 1.73135 0.00032 0.00339 -0.00254 0.00107 1.73242 A26 1.75467 -0.00087 -0.00197 -0.00175 -0.00352 1.75116 A27 1.96221 0.00024 -0.00513 0.00329 -0.00173 1.96048 A28 2.12736 -0.00009 0.01594 -0.01865 -0.00257 2.12478 A29 1.88913 -0.00020 -0.00053 -0.00080 -0.00137 1.88776 A30 2.22492 -0.00032 -0.00876 0.00572 -0.00332 2.22160 A31 2.16884 0.00053 0.00919 -0.00512 0.00483 2.17367 A32 2.18297 0.00020 -0.00281 0.01468 0.01182 2.19479 A33 1.87374 -0.00027 -0.00146 0.00089 -0.00042 1.87331 A34 2.18903 0.00022 0.00145 -0.00042 0.00126 2.19029 A35 2.21190 0.00003 -0.00103 -0.00116 -0.00251 2.20939 A36 2.10758 -0.00001 -0.00042 -0.00099 -0.00157 2.10601 A37 1.88810 0.00034 0.00001 0.00146 0.00158 1.88968 A38 2.21668 -0.00015 0.00066 -0.00671 -0.00625 2.21043 A39 2.17679 -0.00019 -0.00069 0.00510 0.00450 2.18129 A40 2.09958 0.00022 0.01601 -0.01165 0.00405 2.10362 A41 1.88063 0.00027 0.00055 0.00053 0.00109 1.88171 A42 2.19342 0.00032 0.00483 0.00180 0.00716 2.20057 A43 2.20897 -0.00059 -0.00668 -0.00181 -0.00819 2.20078 A44 2.19911 0.00001 0.00360 0.00003 0.00334 2.20246 A45 1.89006 -0.00012 0.00058 -0.00085 -0.00040 1.88966 A46 2.20512 -0.00041 0.00672 -0.02005 -0.01333 2.19178 A47 2.18599 0.00052 -0.00701 0.02014 0.01326 2.19925 A48 1.94766 -0.00029 -0.00133 -0.00207 -0.00339 1.94427 A49 1.93752 0.00007 0.00098 -0.00087 0.00010 1.93763 A50 1.92517 -0.00050 -0.00320 -0.00337 -0.00657 1.91861 A51 1.87966 0.00013 -0.00017 0.00285 0.00267 1.88233 A52 1.89082 0.00041 0.00051 0.00511 0.00564 1.89647 A53 1.88079 0.00021 0.00339 -0.00135 0.00203 1.88282 A54 1.94042 -0.00009 -0.00122 0.00036 -0.00086 1.93957 A55 1.92443 -0.00067 -0.00064 -0.00819 -0.00884 1.91559 A56 1.94666 0.00004 -0.00089 0.00054 -0.00035 1.94631 A57 1.87681 0.00046 0.00332 0.00345 0.00676 1.88357 A58 1.88748 0.00002 -0.00164 0.00259 0.00096 1.88844 A59 1.88566 0.00028 0.00125 0.00159 0.00283 1.88849 A60 1.93907 -0.00030 -0.00018 -0.00366 -0.00384 1.93522 A61 1.95238 -0.00046 -0.00206 -0.00502 -0.00708 1.94530 A62 1.91819 -0.00023 -0.00349 0.00197 -0.00150 1.91668 A63 1.88745 0.00034 0.00204 0.00067 0.00269 1.89014 A64 1.87746 0.00037 0.00206 0.00457 0.00664 1.88410 A65 1.88691 0.00033 0.00184 0.00195 0.00381 1.89073 A66 1.94470 -0.00051 -0.00249 -0.00388 -0.00636 1.93835 A67 1.93464 -0.00010 0.00122 -0.00330 -0.00209 1.93255 A68 1.93793 -0.00067 -0.00585 -0.00177 -0.00759 1.93033 A69 1.88542 0.00032 0.00250 0.00091 0.00339 1.88881 A70 1.87666 0.00065 0.00300 0.00558 0.00863 1.88529 A71 1.88193 0.00039 0.00189 0.00299 0.00487 1.88680 A72 1.95126 -0.00067 -0.00242 -0.00835 -0.01079 1.94047 A73 1.94986 0.00017 0.00140 0.00074 0.00214 1.95200 A74 1.90387 -0.00036 -0.00201 -0.00144 -0.00348 1.90040 A75 1.89084 0.00020 -0.00096 0.00316 0.00219 1.89303 A76 1.88708 0.00040 0.00451 -0.00229 0.00219 1.88927 A77 1.87852 0.00031 -0.00031 0.00873 0.00842 1.88694 D1 -0.45719 0.00029 0.02107 -0.01872 0.00212 -0.45507 D2 1.48311 0.00034 0.01520 -0.01262 0.00265 1.48576 D3 -1.99704 0.00001 0.03101 -0.04144 -0.01006 -2.00710 D4 -1.97971 0.00015 -0.00360 0.00722 0.00520 -1.97451 D5 -2.95513 0.00002 -0.00357 0.01187 0.00634 -2.94878 D6 -3.06376 -0.00005 0.03334 -0.04269 -0.00994 -3.07370 D7 -2.53950 -0.00026 0.04618 -0.06458 -0.01835 -2.55785 D8 -0.09598 -0.00030 -0.01942 0.01700 -0.00211 -0.09809 D9 -2.02551 -0.00012 -0.01563 0.01712 0.00124 -2.02427 D10 1.66755 -0.00032 -0.00132 -0.00794 -0.00960 1.65796 D11 2.30026 -0.00028 -0.00074 -0.00843 -0.00919 2.29107 D12 2.58761 -0.00011 -0.02270 0.02767 0.00528 2.59289 D13 1.97288 0.00083 -0.06197 0.10125 0.03887 2.01175 D14 1.37659 -0.00005 -0.01704 0.02237 0.00494 1.38154 D15 0.98416 0.00016 0.05406 -0.07073 -0.01655 0.96761 D16 -0.59515 -0.00009 0.04958 -0.07222 -0.02295 -0.61809 D17 -2.72671 -0.00053 0.08444 -0.12821 -0.04377 -2.77048 D18 -2.80886 0.00016 0.01192 -0.00963 0.00229 -2.80657 D19 2.74343 0.00062 0.01174 -0.00466 0.00713 2.75056 D20 2.10332 -0.00005 0.06367 -0.08907 -0.02666 2.07666 D21 0.55802 -0.00029 0.04086 -0.06856 -0.02744 0.53058 D22 -1.36531 -0.00029 0.04625 -0.07267 -0.02617 -1.39148 D23 -2.79269 0.00040 0.00168 0.00090 0.00276 -2.78993 D24 2.76223 0.00044 0.00328 -0.00062 0.00282 2.76505 D25 -2.27309 -0.00009 0.06050 -0.09608 -0.03433 -2.30743 D26 1.63352 -0.00048 0.04077 -0.07641 -0.03623 1.59728 D27 -0.28374 -0.00048 0.04533 -0.08041 -0.03520 -0.31894 D28 2.80984 -0.00007 0.00276 -0.01082 -0.00820 2.80164 D29 -2.75946 0.00016 -0.00070 -0.00480 -0.00565 -2.76510 D30 -1.13558 0.00030 0.04399 -0.05159 -0.00810 -1.14368 D31 -3.13714 -0.00082 0.07827 -0.12561 -0.04715 3.09890 D32 0.79859 -0.00002 0.04153 -0.05693 -0.01507 0.78352 D33 -2.78102 0.00053 0.00718 0.00297 0.01030 -2.77072 D34 2.76740 0.00045 0.00604 0.00234 0.00850 2.77590 D35 -0.07910 0.00019 0.03549 -0.04021 -0.00474 -0.08384 D36 -1.61466 -0.00006 0.02554 -0.03531 -0.00982 -1.62448 D37 1.84432 -0.00012 0.03346 -0.04334 -0.01064 1.83368 D38 -2.79040 0.00046 -0.00881 0.02478 0.01604 -2.77437 D39 2.75814 0.00035 -0.01143 0.02747 0.01639 2.77452 D40 0.89424 0.00035 -0.01378 0.01477 0.00096 0.89520 D41 -0.87638 -0.00005 -0.00020 -0.00053 -0.00068 -0.87707 D42 0.63622 0.00038 0.01482 -0.01202 0.00258 0.63880 D43 0.04788 -0.00011 0.00418 -0.00917 -0.00497 0.04292 D44 3.05713 -0.00032 -0.00290 -0.01457 -0.01754 3.03959 D45 -3.11878 0.00002 0.01982 -0.01792 0.00226 -3.11651 D46 -0.10953 -0.00019 0.01274 -0.02332 -0.01031 -0.11984 D47 -0.00390 0.00002 0.00134 0.00032 0.00170 -0.00220 D48 -3.08002 0.00012 -0.00325 0.01164 0.00842 -3.07160 D49 -3.12142 -0.00009 -0.01405 0.00853 -0.00514 -3.12656 D50 0.08564 0.00001 -0.01865 0.01986 0.00158 0.08722 D51 1.39430 -0.00013 -0.07719 0.08393 0.00721 1.40151 D52 -0.70266 -0.00016 -0.07675 0.08230 0.00603 -0.69663 D53 -2.78618 -0.00014 -0.07952 0.08674 0.00768 -2.77850 D54 -0.14832 -0.00003 -0.07118 0.07531 0.00392 -0.14441 D55 -2.24528 -0.00005 -0.07074 0.07369 0.00274 -2.24255 D56 1.95439 -0.00004 -0.07351 0.07812 0.00438 1.95877 D57 2.96446 0.00010 -0.05296 0.06535 0.01215 2.97661 D58 0.86750 0.00008 -0.05251 0.06373 0.01097 0.87847 D59 -1.21601 0.00010 -0.05528 0.06816 0.01262 -1.20340 D60 -0.07370 0.00012 -0.00822 0.01435 0.00611 -0.06758 D61 3.12692 0.00010 -0.00795 0.01679 0.00886 3.13578 D62 -3.08070 0.00031 -0.00132 0.01977 0.01849 -3.06221 D63 0.11992 0.00029 -0.00106 0.02221 0.02123 0.14115 D64 -0.99744 0.00001 -0.02350 0.02490 0.00140 -0.99604 D65 -3.07736 -0.00007 -0.02644 0.02569 -0.00076 -3.07812 D66 1.11078 -0.00000 -0.02701 0.02882 0.00180 1.11258 D67 0.65134 0.00011 -0.01315 0.01574 0.00262 0.65396 D68 -1.42858 0.00003 -0.01609 0.01652 0.00046 -1.42812 D69 2.75956 0.00010 -0.01666 0.01966 0.00302 2.76258 D70 -2.64806 -0.00016 -0.02155 0.00946 -0.01211 -2.66017 D71 1.55520 -0.00024 -0.02449 0.01025 -0.01427 1.54093 D72 -0.53985 -0.00017 -0.02506 0.01339 -0.01171 -0.55156 D73 0.07160 -0.00009 0.00915 -0.01428 -0.00509 0.06650 D74 -3.08889 -0.00023 -0.01719 0.01443 -0.00234 -3.09123 D75 -3.12734 -0.00007 0.00894 -0.01714 -0.00823 -3.13557 D76 -0.00464 -0.00021 -0.01740 0.01156 -0.00548 -0.01012 D77 0.75978 0.00007 -0.04469 0.05768 0.01301 0.77279 D78 -1.35140 0.00016 -0.04577 0.06285 0.01708 -1.33432 D79 2.83562 0.00019 -0.04447 0.06233 0.01788 2.85349 D80 2.30180 -0.00011 -0.04771 0.05140 0.00366 2.30547 D81 0.19062 -0.00001 -0.04879 0.05657 0.00773 0.19836 D82 -1.90554 0.00002 -0.04749 0.05605 0.00853 -1.89701 D83 -0.77154 -0.00015 -0.04744 0.05443 0.00702 -0.76452 D84 -2.88272 -0.00005 -0.04852 0.05960 0.01109 -2.87163 D85 1.30430 -0.00002 -0.04722 0.05908 0.01189 1.31619 D86 -0.04180 0.00005 -0.00653 0.00860 0.00206 -0.03974 D87 3.03522 -0.00010 -0.00139 -0.00444 -0.00594 3.02928 D88 3.11890 0.00017 0.01911 -0.02048 -0.00091 3.11799 D89 -0.08727 0.00003 0.02425 -0.03352 -0.00891 -0.09618 D90 1.02305 -0.00025 -0.00662 0.01667 0.01035 1.03340 D91 -1.07727 -0.00023 -0.00893 0.02036 0.01171 -1.06556 D92 3.11450 -0.00022 -0.00827 0.01995 0.01196 3.12646 D93 2.59044 0.00029 0.00527 0.01314 0.01834 2.60878 D94 0.49012 0.00030 0.00296 0.01683 0.01970 0.50982 D95 -1.60129 0.00032 0.00363 0.01642 0.01994 -1.58135 D96 -0.57356 0.00013 -0.02530 0.04721 0.02172 -0.55183 D97 -2.67388 0.00015 -0.02761 0.05090 0.02309 -2.65079 D98 1.51790 0.00016 -0.02694 0.05049 0.02333 1.54122 D99 1.10682 -0.00024 0.09657 -0.10124 -0.00486 1.10196 D100 -1.01557 -0.00014 0.09856 -0.09990 -0.00153 -1.01710 D101 -3.09022 -0.00040 0.09939 -0.11025 -0.01104 -3.10126 D102 -0.53265 0.00027 0.09027 -0.08075 0.00957 -0.52308 D103 -2.65504 0.00037 0.09225 -0.07941 0.01291 -2.64213 D104 1.55350 0.00011 0.09308 -0.08976 0.00339 1.55689 D105 2.68508 0.00042 0.08456 -0.06647 0.01820 2.70328 D106 0.56269 0.00052 0.08654 -0.06513 0.02153 0.58423 D107 -1.51196 0.00026 0.08737 -0.07548 0.01202 -1.49993 Item Value Threshold Converged? Maximum Force 0.002116 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.095268 0.001800 NO RMS Displacement 0.018437 0.001200 NO Predicted change in Energy=-2.142734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.074797 -2.054815 10.784635 2 16 0 1.792491 0.102947 10.561126 3 16 0 3.834814 0.203337 11.144197 4 16 0 4.564015 -1.286945 10.022012 5 16 0 3.193928 -2.833521 10.506133 6 8 0 0.579712 -2.303280 12.397175 7 6 0 0.634222 -2.600819 8.538254 8 6 0 0.384744 -3.759665 9.379913 9 6 0 -0.737544 -3.441198 10.227933 10 6 0 -1.115284 -2.081404 9.981266 11 6 0 -0.282113 -1.577647 8.909415 12 6 0 1.684194 -2.459614 7.468040 13 6 0 1.046506 -5.100807 9.236297 14 6 0 -1.362817 -4.334062 11.258761 15 6 0 -2.198544 -1.320845 10.692623 16 6 0 -0.423359 -0.245794 8.234378 17 1 0 2.377004 -3.311149 7.471815 18 1 0 2.276956 -1.540774 7.614092 19 1 0 1.205018 -2.399242 6.477274 20 1 0 2.101644 -4.993130 8.950853 21 1 0 0.540116 -5.683833 8.449672 22 1 0 1.001033 -5.674563 10.171528 23 1 0 -1.503954 -3.797384 12.208653 24 1 0 -0.743429 -5.219514 11.451939 25 1 0 -2.351470 -4.672260 10.909719 26 1 0 -1.961333 -0.248104 10.741659 27 1 0 -2.324632 -1.692259 11.719491 28 1 0 -3.161109 -1.433613 10.166844 29 1 0 0.531667 0.083652 7.802561 30 1 0 -0.777147 0.529291 8.928989 31 1 0 -1.158630 -0.335785 7.417848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.284945 0.000000 3 S 3.584163 2.126296 0.000000 4 S 3.653199 3.147028 2.002991 0.000000 5 S 2.274789 3.254212 3.168653 2.122124 0.000000 6 O 1.705030 3.260649 4.295203 4.748579 3.269758 7 C 2.353392 3.569867 4.989791 4.401258 3.237096 8 C 2.314289 4.277474 5.542658 4.898259 3.165064 9 C 2.348735 4.367271 5.918499 5.726233 3.987875 10 C 2.332930 3.682768 5.574578 5.734742 4.405732 11 C 2.363334 3.139511 5.011511 4.980697 4.026114 12 C 3.396326 4.018162 5.023007 4.023841 3.413080 13 C 3.417048 5.421320 6.288774 5.247453 3.371126 14 C 3.370716 5.489054 6.900470 6.778039 4.856130 15 C 3.355881 4.239438 6.239267 6.795813 5.603724 16 C 3.467108 3.231929 5.176949 5.399401 4.994193 17 H 3.774771 4.641287 5.288025 3.922235 3.178456 18 H 3.429543 3.409037 4.234440 3.330638 3.297868 19 H 4.323071 4.825341 5.955620 5.008516 4.513986 20 H 3.612599 5.353368 5.900670 4.576731 2.876785 21 H 4.348299 6.285976 7.264590 6.164142 4.404092 22 H 3.672046 5.844469 6.597432 5.654060 3.604480 23 H 3.422620 5.365955 6.755833 6.921268 5.088979 24 H 3.710332 5.962636 7.103684 6.758606 4.700031 25 H 4.313464 6.332182 7.880135 7.750633 5.856217 26 H 3.533290 3.774523 5.827620 6.646597 5.772051 27 H 3.544223 4.638456 6.470164 7.106277 5.764479 28 H 4.325558 5.201406 7.251052 7.727873 6.516238 29 H 3.709554 3.033106 4.700174 4.802534 4.786108 30 H 3.681130 3.073870 5.126751 5.746427 5.437400 31 H 4.390731 4.333797 6.253864 6.358856 5.892449 6 7 8 9 10 6 O 0.000000 7 C 3.870758 0.000000 8 C 3.356031 1.453806 0.000000 9 C 2.781301 2.333023 1.442252 0.000000 10 C 2.959537 2.326553 2.329865 1.432680 0.000000 11 C 3.665209 1.422783 2.329650 2.327817 1.448037 12 C 5.053780 1.505901 2.652161 3.800702 3.781061 13 C 4.246787 2.628151 1.502403 2.630680 3.787494 14 C 3.032076 3.793871 2.629444 1.500259 2.601487 15 C 3.404318 3.782090 3.787404 2.616554 1.502641 16 C 4.750608 2.599416 3.783196 3.779363 2.626755 17 H 5.339029 2.163134 2.794835 4.160951 4.472772 18 H 5.132244 2.162486 3.409114 4.419387 4.171700 19 H 5.953607 2.148041 3.308914 4.350479 4.214591 20 H 4.629115 2.836673 2.157145 3.478565 4.459655 21 H 5.197354 3.085721 2.142874 3.134332 4.250132 22 H 4.061597 3.500005 2.161782 2.830857 4.174421 23 H 2.570905 4.413093 3.401526 2.153487 2.838469 24 H 3.338951 4.152715 2.774388 2.158850 3.485526 25 H 4.051719 4.339247 3.264966 2.141285 3.017071 26 H 3.663522 4.138498 4.437284 3.457951 2.157542 27 H 3.044309 4.438532 4.133825 2.793274 2.152994 28 H 4.441220 4.291761 4.313102 3.147665 2.153943 29 H 5.177859 2.785345 4.157007 4.462947 3.485207 30 H 4.678978 3.455752 4.466370 4.177751 2.835022 31 H 5.629082 3.098389 4.237293 4.209214 3.101640 11 12 13 14 15 11 C 0.000000 12 C 2.592641 0.000000 13 C 3.779515 3.241802 0.000000 14 C 3.779573 5.212235 3.237761 0.000000 15 C 2.630302 5.174010 5.190312 3.177802 0.000000 16 C 1.499819 3.151199 5.170638 5.171403 3.217139 17 H 3.484627 1.097775 2.843677 5.419739 5.938901 18 H 2.868458 1.103161 4.101145 5.859523 5.436526 19 H 2.966797 1.102212 3.864685 5.761937 5.524159 20 H 4.165278 2.965080 1.098357 4.214653 5.917014 21 H 4.212860 3.559228 1.102329 3.651577 5.618429 22 H 4.474831 4.255755 1.098144 2.926911 5.428047 23 H 4.159941 5.867481 4.127791 1.100108 2.985641 24 H 4.465472 5.420503 2.850794 1.097718 4.230076 25 H 4.226119 5.746959 3.811854 1.101655 3.361919 26 H 2.818614 5.375614 5.904400 4.161811 1.099749 27 H 3.475852 5.893586 5.398983 2.848944 1.099228 28 H 3.144915 5.640317 5.658467 3.583119 1.102584 29 H 2.155754 2.812192 5.403635 5.920353 4.216529 30 H 2.164400 4.138372 5.926056 5.424301 2.924684 31 H 2.129618 3.548918 5.556511 5.548020 3.574341 16 17 18 19 20 16 C 0.000000 17 H 4.221366 0.000000 18 H 3.058337 1.778898 0.000000 19 H 3.221236 1.787243 1.782799 0.000000 20 H 5.424590 2.256643 3.706269 3.694697 0.000000 21 H 5.526925 3.155945 4.569436 3.888571 1.779500 22 H 5.937422 3.842847 5.025601 4.941341 1.779254 23 H 5.438414 6.142955 6.363769 6.491690 5.004339 24 H 5.932372 5.405584 6.114321 6.041330 3.794881 25 H 5.519843 6.002522 6.487656 6.120603 4.875483 26 H 2.941398 6.236609 5.423629 5.730458 6.498465 27 H 4.225294 6.539796 6.168618 6.359173 6.176813 28 H 3.555364 6.438867 6.008375 5.797277 6.468799 29 H 1.098670 3.878058 2.391717 2.893881 5.436646 30 H 1.099275 5.178899 3.916843 4.303044 6.227764 31 H 1.102472 4.621300 3.646061 3.275571 5.888154 21 22 23 24 25 21 H 0.000000 22 H 1.782503 0.000000 23 H 4.676200 3.734788 0.000000 24 H 3.297982 2.211259 1.781423 0.000000 25 H 3.928915 3.576144 1.780709 1.783055 0.000000 26 H 6.407621 6.208633 3.867643 5.167467 4.444504 27 H 5.901793 5.414331 2.311784 3.874702 3.088181 28 H 5.891699 5.942146 3.535896 4.672226 3.419973 29 H 5.803680 6.244145 6.214486 6.562575 6.370683 30 H 6.369288 6.572186 5.477642 6.278150 5.784281 31 H 5.705438 6.383530 5.920619 6.347999 5.693948 26 27 28 29 30 26 H 0.000000 27 H 1.781495 0.000000 28 H 1.781939 1.782499 0.000000 29 H 3.868256 5.162813 4.639883 0.000000 30 H 2.300524 3.888044 3.326943 1.783375 0.000000 31 H 3.420488 4.658724 3.573811 1.783546 1.782536 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.180578 -0.098728 -0.482551 2 16 0 1.387299 -1.628308 0.167927 3 16 0 3.304196 -0.935737 -0.437866 4 16 0 3.234823 0.914390 0.326458 5 16 0 1.364637 1.569946 -0.432529 6 8 0 -0.624145 -0.421500 -2.096922 7 6 0 -0.965576 0.635645 1.610993 8 6 0 -1.636736 1.372370 0.552536 9 6 0 -2.448567 0.430645 -0.178338 10 6 0 -2.212942 -0.876734 0.358143 11 6 0 -1.318198 -0.737259 1.488095 12 6 0 -0.033757 1.187536 2.657353 13 6 0 -1.635617 2.866333 0.393515 14 6 0 -3.328665 0.731472 -1.355499 15 6 0 -2.806671 -2.161105 -0.147630 16 6 0 -0.911347 -1.830505 2.430825 17 1 0 0.218174 2.236863 2.455970 18 1 0 0.908033 0.614044 2.690562 19 1 0 -0.504747 1.122527 3.651744 20 1 0 -0.660675 3.292730 0.665661 21 1 0 -2.397100 3.311942 1.054352 22 1 0 -1.862774 3.161563 -0.639520 23 1 0 -3.157715 0.009293 -2.167578 24 1 0 -3.144604 1.740324 -1.747066 25 1 0 -4.387087 0.663197 -1.057633 26 1 0 -2.123747 -3.006150 0.022554 27 1 0 -3.012001 -2.096837 -1.225597 28 1 0 -3.755563 -2.379951 0.369478 29 1 0 0.060270 -1.612994 2.895286 30 1 0 -0.844897 -2.803774 1.924132 31 1 0 -1.665907 -1.911229 3.230554 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5075505 0.2814234 0.2625553 Standard basis: def2TZVPP (5D, 7F) There are 884 symmetry adapted cartesian basis functions of A symmetry. There are 775 symmetry adapted basis functions of A symmetry. 775 basis functions, 1192 primitive gaussians, 884 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1963.1443333737 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36756 LenP2D= 76766. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 775 RedAO= T EigKep= 5.67D-06 NBF= 775 NBsUse= 775 1.00D-06 EigRej= -1.00D+00 NBFU= 775 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999961 -0.008246 0.001590 0.002762 Ang= -1.01 deg. ExpMin= 4.40D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 75. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 18780012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 1424 331. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2051 1889. EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.01880 SCF Done: E(RMN15L) = -2135.88422477 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.0282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36756 LenP2D= 76766. LDataN: DoStor=T MaxTD1=10 Len= 848 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.002365768 0.000645788 -0.001674635 2 16 -0.000167700 -0.000006227 -0.000190239 3 16 0.000480051 -0.000655062 -0.000429617 4 16 0.000559573 0.001254286 0.000150781 5 16 -0.001609664 -0.000866651 0.000919415 6 8 -0.000780908 0.000337444 -0.000165669 7 6 0.000296750 -0.000716818 -0.000080227 8 6 0.000977317 -0.000240676 -0.000450868 9 6 -0.000613196 -0.001003510 -0.000089771 10 6 -0.001094670 0.000050944 0.000184904 11 6 -0.000292607 0.001217424 0.000968946 12 6 -0.000889362 -0.000074109 0.001141196 13 6 -0.000752076 0.001173345 -0.000033909 14 6 0.000690177 0.000804915 -0.000844276 15 6 0.001134603 -0.000839136 -0.000924516 16 6 0.000126436 -0.001226891 0.000921868 17 1 0.000222674 -0.000220717 0.000067327 18 1 0.000138238 0.000264319 0.000086446 19 1 0.000008630 -0.000095468 -0.000549200 20 1 0.000358523 -0.000017910 -0.000163131 21 1 -0.000142885 -0.000297731 -0.000225304 22 1 0.000115235 -0.000216804 0.000386680 23 1 -0.000199357 0.000335961 0.000423461 24 1 0.000079395 -0.000336097 0.000172579 25 1 -0.000347089 -0.000149274 0.000011821 26 1 -0.000053010 0.000324327 -0.000119236 27 1 -0.000073741 -0.000202990 0.000586178 28 1 -0.000346737 -0.000050741 -0.000009901 29 1 0.000291196 0.000202873 -0.000240679 30 1 -0.000058682 0.000470401 0.000224692 31 1 -0.000422884 0.000134785 -0.000055117 ------------------------------------------------------------------- Cartesian Forces: Max 0.002365768 RMS 0.000635695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001091861 RMS 0.000275967 Search for a local minimum. Step number 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -3.71D-04 DEPred=-2.14D-04 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 1.7686D+00 5.0498D-01 Trust test= 1.73D+00 RLast= 1.68D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00121 0.00565 0.00724 0.00809 0.00851 Eigenvalues --- 0.00898 0.01132 0.01988 0.02052 0.02700 Eigenvalues --- 0.02849 0.03009 0.03918 0.04101 0.04383 Eigenvalues --- 0.04556 0.04806 0.04979 0.05285 0.05744 Eigenvalues --- 0.05780 0.05805 0.05821 0.05834 0.05853 Eigenvalues --- 0.05876 0.05958 0.05983 0.06020 0.06078 Eigenvalues --- 0.06950 0.08041 0.08636 0.09134 0.09809 Eigenvalues --- 0.13153 0.15606 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16006 0.16013 0.16032 0.16188 Eigenvalues --- 0.16379 0.16810 0.18737 0.19715 0.21808 Eigenvalues --- 0.22028 0.22129 0.22938 0.23131 0.25122 Eigenvalues --- 0.30867 0.31673 0.32523 0.32794 0.33062 Eigenvalues --- 0.33351 0.33793 0.34354 0.35880 0.37827 Eigenvalues --- 0.39204 0.49643 0.51577 0.57404 0.57493 Eigenvalues --- 0.57571 0.57645 0.57662 0.57737 0.57774 Eigenvalues --- 0.57794 0.57872 0.57931 0.57974 0.58002 Eigenvalues --- 0.58084 0.58301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-5.03254088D-04. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: 0.66103 -0.77940 2.01580 -2.00000 0.75657 RFO-DIIS coefs: 0.34600 0.00000 Iteration 1 RMS(Cart)= 0.02801978 RMS(Int)= 0.00052881 Iteration 2 RMS(Cart)= 0.00061100 RMS(Int)= 0.00018709 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00018709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31792 0.00001 -0.00051 -0.00394 -0.00445 4.31347 R2 4.29873 -0.00084 -0.00183 -0.00502 -0.00686 4.29186 R3 3.22204 0.00002 -0.00126 0.00257 0.00131 3.22335 R4 4.44727 -0.00060 0.01458 -0.03798 -0.02333 4.42393 R5 4.37337 0.00010 -0.00723 0.01305 0.00604 4.37941 R6 4.43847 0.00044 -0.00816 0.02482 0.01690 4.45537 R7 4.40860 0.00032 -0.00652 0.02036 0.01405 4.42264 R8 4.46605 -0.00054 0.01257 -0.03504 -0.02230 4.44375 R9 4.01812 0.00030 0.00395 -0.00221 0.00176 4.01988 R10 3.78510 -0.00073 -0.00268 0.00145 -0.00125 3.78385 R11 4.01023 0.00100 0.00313 0.00601 0.00914 4.01937 R12 2.74729 -0.00060 0.00316 -0.00516 -0.00225 2.74504 R13 2.68867 0.00076 -0.00312 0.00876 0.00539 2.69406 R14 2.84574 -0.00090 -0.00226 0.00604 0.00378 2.84952 R15 2.72546 0.00016 -0.00039 0.00275 0.00177 2.72723 R16 2.83913 -0.00075 -0.00048 0.00304 0.00256 2.84169 R17 2.70737 -0.00017 0.00183 -0.00707 -0.00552 2.70185 R18 2.83508 -0.00065 -0.00087 0.00447 0.00359 2.83867 R19 2.73639 -0.00054 0.00051 -0.00073 -0.00031 2.73609 R20 2.83958 -0.00109 -0.00187 0.00533 0.00346 2.84304 R21 2.83425 -0.00075 -0.00175 0.00552 0.00377 2.83802 R22 2.07449 0.00031 0.00009 0.00095 0.00104 2.07553 R23 2.08467 0.00031 0.00005 0.00075 0.00080 2.08547 R24 2.08288 0.00048 0.00096 -0.00148 -0.00052 2.08236 R25 2.07559 0.00039 0.00100 -0.00120 -0.00019 2.07540 R26 2.08310 0.00038 0.00085 -0.00139 -0.00054 2.08256 R27 2.07519 0.00043 0.00083 -0.00027 0.00056 2.07575 R28 2.07890 0.00055 0.00087 -0.00038 0.00048 2.07938 R29 2.07439 0.00035 0.00039 0.00065 0.00104 2.07543 R30 2.08183 0.00036 0.00078 -0.00128 -0.00049 2.08133 R31 2.07822 0.00029 0.00080 -0.00094 -0.00014 2.07808 R32 2.07724 0.00062 0.00068 0.00044 0.00113 2.07837 R33 2.08358 0.00032 0.00119 -0.00243 -0.00124 2.08234 R34 2.07618 0.00041 0.00039 0.00078 0.00118 2.07736 R35 2.07733 0.00050 0.00094 -0.00059 0.00035 2.07768 R36 2.08337 0.00031 0.00091 -0.00194 -0.00103 2.08234 A1 1.58948 0.00006 0.00292 -0.00123 0.00188 1.59136 A2 1.89793 0.00010 -0.00108 -0.00082 -0.00175 1.89618 A3 1.75638 -0.00002 0.01373 -0.02822 -0.01496 1.74142 A4 2.38903 -0.00013 0.01365 -0.02925 -0.01547 2.37356 A5 2.46004 0.00003 -0.01896 0.03693 0.01817 2.47820 A6 1.84621 0.00016 -0.02289 0.04953 0.02625 1.87246 A7 1.48274 -0.00004 -0.00381 0.00895 0.00437 1.48711 A8 1.91389 0.00007 -0.00406 0.00649 0.00247 1.91636 A9 1.54891 0.00023 -0.01132 0.02805 0.01653 1.56544 A10 1.52206 0.00002 0.00821 -0.01615 -0.00822 1.51384 A11 2.08030 -0.00008 0.01826 -0.04001 -0.02187 2.05843 A12 2.54717 0.00012 -0.00262 0.00249 0.00022 2.54739 A13 2.10231 0.00053 -0.02289 0.05383 0.03092 2.13322 A14 2.52280 -0.00027 -0.00333 0.00512 0.00226 2.52506 A15 1.96073 -0.00002 -0.01454 0.03235 0.01774 1.97847 A16 1.48478 -0.00017 0.00085 0.00109 0.00155 1.48634 A17 1.62225 -0.00043 0.02250 -0.04828 -0.02594 1.59631 A18 2.23081 -0.00061 0.02637 -0.05937 -0.03295 2.19787 A19 1.03835 -0.00011 -0.00066 0.00158 0.00074 1.03909 A20 1.03899 0.00001 -0.00158 0.00356 0.00182 1.04081 A21 1.05028 -0.00003 0.00184 -0.00453 -0.00289 1.04739 A22 1.04249 0.00012 -0.00052 0.00314 0.00248 1.04496 A23 1.03338 -0.00008 -0.00011 0.00031 0.00006 1.03344 A24 1.89595 -0.00012 0.00126 -0.00274 -0.00148 1.89447 A25 1.73242 0.00023 0.00245 -0.00209 0.00047 1.73289 A26 1.75116 -0.00027 0.00103 -0.00407 -0.00291 1.74824 A27 1.96048 0.00014 -0.00193 0.00152 -0.00038 1.96009 A28 2.12478 -0.00031 0.01044 -0.02223 -0.01174 2.11304 A29 1.88776 0.00007 0.00066 -0.00159 -0.00094 1.88682 A30 2.22160 -0.00031 -0.00391 0.00345 -0.00061 2.22099 A31 2.17367 0.00024 0.00316 -0.00202 0.00147 2.17514 A32 2.19479 0.00003 -0.00683 0.01758 0.01070 2.20549 A33 1.87331 -0.00009 -0.00090 0.00088 0.00008 1.87340 A34 2.19029 0.00018 0.00023 0.00035 0.00071 2.19101 A35 2.20939 -0.00010 0.00065 -0.00216 -0.00169 2.20770 A36 2.10601 0.00009 0.00063 -0.00168 -0.00112 2.10490 A37 1.88968 0.00008 -0.00066 0.00194 0.00134 1.89102 A38 2.21043 0.00024 0.00309 -0.00569 -0.00269 2.20774 A39 2.18129 -0.00032 -0.00239 0.00343 0.00106 2.18235 A40 2.10362 0.00012 0.00753 -0.00960 -0.00222 2.10140 A41 1.88171 0.00013 0.00004 0.00135 0.00137 1.88308 A42 2.20057 0.00006 -0.00039 0.00186 0.00171 2.20229 A43 2.20078 -0.00019 -0.00036 -0.00274 -0.00296 2.19782 A44 2.20246 -0.00029 -0.00025 -0.00238 -0.00269 2.19977 A45 1.88966 -0.00018 0.00013 -0.00122 -0.00117 1.88849 A46 2.19178 0.00023 0.00956 -0.01958 -0.01013 2.18165 A47 2.19925 -0.00005 -0.00937 0.01983 0.01065 2.20990 A48 1.94427 -0.00011 0.00023 -0.00327 -0.00304 1.94123 A49 1.93763 -0.00013 0.00015 -0.00076 -0.00061 1.93701 A50 1.91861 0.00040 0.00124 -0.00253 -0.00129 1.91732 A51 1.88233 0.00003 -0.00108 0.00193 0.00084 1.88317 A52 1.89647 -0.00014 -0.00191 0.00533 0.00342 1.89989 A53 1.88282 -0.00006 0.00130 -0.00038 0.00092 1.88374 A54 1.93957 0.00003 -0.00056 0.00085 0.00029 1.93986 A55 1.91559 0.00013 0.00325 -0.00923 -0.00598 1.90961 A56 1.94631 0.00004 -0.00021 0.00074 0.00053 1.94684 A57 1.88357 -0.00009 -0.00091 0.00439 0.00348 1.88706 A58 1.88844 -0.00007 -0.00128 0.00165 0.00037 1.88881 A59 1.88849 -0.00006 -0.00039 0.00191 0.00152 1.89001 A60 1.93522 -0.00011 0.00132 -0.00496 -0.00364 1.93159 A61 1.94530 0.00025 0.00200 -0.00471 -0.00271 1.94259 A62 1.91668 0.00012 -0.00144 0.00191 0.00047 1.91715 A63 1.89014 -0.00003 0.00008 0.00125 0.00133 1.89147 A64 1.88410 -0.00010 -0.00160 0.00472 0.00311 1.88721 A65 1.89073 -0.00015 -0.00053 0.00225 0.00173 1.89245 A66 1.93835 0.00005 0.00128 -0.00486 -0.00357 1.93478 A67 1.93255 -0.00002 0.00123 -0.00316 -0.00193 1.93062 A68 1.93033 0.00013 -0.00010 -0.00308 -0.00317 1.92717 A69 1.88881 0.00003 0.00010 0.00177 0.00186 1.89067 A70 1.88529 -0.00010 -0.00181 0.00675 0.00495 1.89024 A71 1.88680 -0.00009 -0.00087 0.00311 0.00224 1.88904 A72 1.94047 0.00015 0.00320 -0.00983 -0.00663 1.93384 A73 1.95200 0.00013 -0.00010 0.00125 0.00115 1.95314 A74 1.90040 0.00008 0.00011 -0.00127 -0.00116 1.89924 A75 1.89303 -0.00016 -0.00145 0.00240 0.00094 1.89397 A76 1.88927 -0.00003 0.00178 -0.00063 0.00117 1.89043 A77 1.88694 -0.00018 -0.00370 0.00854 0.00484 1.89178 D1 -0.45507 0.00018 0.01202 -0.01317 -0.00125 -0.45632 D2 1.48576 0.00029 0.00858 -0.00682 0.00181 1.48758 D3 -2.00710 -0.00007 0.02268 -0.04106 -0.01813 -2.02523 D4 -1.97451 0.00008 -0.00357 0.01072 0.00809 -1.96642 D5 -2.94878 0.00017 -0.00375 0.01996 0.01517 -2.93362 D6 -3.07370 -0.00008 0.02425 -0.04147 -0.01754 -3.09124 D7 -2.55785 -0.00036 0.03514 -0.06707 -0.03201 -2.58985 D8 -0.09809 -0.00003 -0.00973 0.01024 0.00069 -0.09740 D9 -2.02427 -0.00017 -0.00904 0.01060 0.00145 -2.02281 D10 1.65796 -0.00005 0.00373 -0.01756 -0.01400 1.64395 D11 2.29107 -0.00016 0.00388 -0.01859 -0.01469 2.27637 D12 2.59289 0.00002 -0.01503 0.02190 0.00712 2.60001 D13 2.01175 0.00051 -0.05170 0.10955 0.05754 2.06929 D14 1.38154 -0.00006 -0.01191 0.01802 0.00589 1.38743 D15 0.96761 0.00003 0.03854 -0.07434 -0.03578 0.93183 D16 -0.61809 -0.00008 0.03831 -0.07889 -0.04081 -0.65891 D17 -2.77048 -0.00037 0.06689 -0.14284 -0.07584 -2.84632 D18 -2.80657 0.00014 0.00613 -0.00774 -0.00160 -2.80817 D19 2.75056 0.00023 0.00385 -0.00071 0.00317 2.75373 D20 2.07666 -0.00015 0.04788 -0.09610 -0.04895 2.02771 D21 0.53058 -0.00027 0.03482 -0.07923 -0.04428 0.48630 D22 -1.39148 -0.00036 0.03737 -0.08269 -0.04519 -1.43668 D23 -2.78993 0.00018 -0.00053 0.00177 0.00134 -2.78859 D24 2.76505 0.00033 0.00032 0.00001 0.00045 2.76550 D25 -2.30743 -0.00006 0.04932 -0.10586 -0.05586 -2.36329 D26 1.59728 -0.00012 0.03894 -0.08536 -0.04681 1.55048 D27 -0.31894 -0.00010 0.04097 -0.08907 -0.04818 -0.36712 D28 2.80164 0.00019 0.00531 -0.01029 -0.00503 2.79660 D29 -2.76510 0.00054 0.00235 -0.00215 0.00014 -2.76496 D30 -1.14368 -0.00017 0.02845 -0.05710 -0.02899 -1.17268 D31 3.09890 -0.00072 0.06469 -0.14648 -0.08162 3.01728 D32 0.78352 -0.00018 0.02990 -0.06552 -0.03546 0.74806 D33 -2.77072 -0.00006 -0.00051 0.00390 0.00345 -2.76727 D34 2.77590 0.00006 -0.00040 0.00245 0.00210 2.77800 D35 -0.08384 -0.00036 0.02274 -0.04712 -0.02446 -0.10830 D36 -1.62448 -0.00036 0.01916 -0.04526 -0.02612 -1.65061 D37 1.83368 -0.00038 0.02343 -0.05215 -0.02917 1.80451 D38 -2.77437 -0.00001 -0.01168 0.02422 0.01258 -2.76179 D39 2.77452 0.00000 -0.01308 0.02764 0.01477 2.78929 D40 0.89520 0.00003 -0.01034 0.01335 0.00302 0.89823 D41 -0.87707 0.00009 0.00225 -0.00338 -0.00113 -0.87819 D42 0.63880 0.00002 0.00559 -0.00502 0.00043 0.63923 D43 0.04292 0.00010 0.00668 -0.01017 -0.00348 0.03943 D44 3.03959 0.00007 0.00720 -0.01699 -0.00983 3.02976 D45 -3.11651 -0.00009 0.01121 -0.01955 -0.00818 -3.12469 D46 -0.11984 -0.00012 0.01173 -0.02636 -0.01453 -0.13437 D47 -0.00220 -0.00019 -0.00228 -0.00065 -0.00290 -0.00510 D48 -3.07160 -0.00020 -0.00709 0.01240 0.00534 -3.06626 D49 -3.12656 0.00001 -0.00684 0.00834 0.00166 -3.12490 D50 0.08722 -0.00000 -0.01165 0.02139 0.00991 0.09713 D51 1.40151 -0.00003 -0.04768 0.07700 0.02955 1.43106 D52 -0.69663 0.00010 -0.04657 0.07728 0.03093 -0.66570 D53 -2.77850 -0.00000 -0.04908 0.07986 0.03101 -2.74749 D54 -0.14441 -0.00001 -0.04232 0.06763 0.02520 -0.11921 D55 -2.24255 0.00011 -0.04121 0.06790 0.02658 -2.21597 D56 1.95877 0.00001 -0.04372 0.07049 0.02666 1.98543 D57 2.97661 -0.00024 -0.03697 0.05683 0.01975 2.99636 D58 0.87847 -0.00012 -0.03586 0.05711 0.02113 0.89960 D59 -1.20340 -0.00021 -0.03837 0.05969 0.02121 -1.18219 D60 -0.06758 0.00002 -0.00848 0.01695 0.00844 -0.05914 D61 3.13578 0.00009 -0.00909 0.02246 0.01337 -3.13404 D62 -3.06221 0.00001 -0.00898 0.02358 0.01461 -3.04760 D63 0.14115 0.00009 -0.00960 0.02910 0.01953 0.16068 D64 -0.99604 0.00004 -0.01433 0.02093 0.00659 -0.98944 D65 -3.07812 0.00004 -0.01494 0.02088 0.00594 -3.07218 D66 1.11258 -0.00000 -0.01648 0.02412 0.00763 1.12021 D67 0.65396 -0.00006 -0.00855 0.00849 -0.00004 0.65393 D68 -1.42812 -0.00006 -0.00916 0.00845 -0.00069 -1.42881 D69 2.76258 -0.00010 -0.01070 0.01169 0.00101 2.76358 D70 -2.66017 -0.00009 -0.00806 0.00069 -0.00739 -2.66756 D71 1.54093 -0.00008 -0.00867 0.00064 -0.00804 1.53289 D72 -0.55156 -0.00013 -0.01021 0.00388 -0.00635 -0.55790 D73 0.06650 -0.00013 0.00720 -0.01745 -0.01024 0.05626 D74 -3.09123 -0.00004 -0.00858 0.01333 0.00493 -3.08630 D75 -3.13557 -0.00017 0.00803 -0.02325 -0.01524 3.13237 D76 -0.01012 -0.00008 -0.00775 0.00753 -0.00007 -0.01019 D77 0.77279 0.00003 -0.03151 0.05746 0.02596 0.79874 D78 -1.33432 -0.00003 -0.03390 0.06247 0.02857 -1.30576 D79 2.85349 -0.00008 -0.03359 0.06142 0.02784 2.88133 D80 2.30547 0.00008 -0.02954 0.04894 0.01938 2.32485 D81 0.19836 0.00002 -0.03193 0.05394 0.02199 0.22035 D82 -1.89701 -0.00004 -0.03162 0.05290 0.02126 -1.87575 D83 -0.76452 0.00014 -0.03036 0.05546 0.02511 -0.73941 D84 -2.87163 0.00008 -0.03275 0.06047 0.02773 -2.84391 D85 1.31619 0.00003 -0.03243 0.05942 0.02700 1.34318 D86 -0.03974 0.00020 -0.00302 0.01117 0.00813 -0.03161 D87 3.02928 0.00022 0.00265 -0.00402 -0.00138 3.02789 D88 3.11799 0.00010 0.01245 -0.01967 -0.00705 3.11095 D89 -0.09618 0.00013 0.01813 -0.03486 -0.01656 -0.11274 D90 1.03340 -0.00012 -0.00894 0.02203 0.01321 1.04661 D91 -1.06556 -0.00017 -0.01073 0.02513 0.01451 -1.05105 D92 3.12646 -0.00013 -0.01039 0.02529 0.01501 3.14147 D93 2.60878 0.00013 -0.00524 0.02173 0.01646 2.62524 D94 0.50982 0.00008 -0.00704 0.02482 0.01775 0.52757 D95 -1.58135 0.00012 -0.00669 0.02499 0.01826 -1.56309 D96 -0.55183 0.00023 -0.02362 0.05804 0.03434 -0.51749 D97 -2.65079 0.00018 -0.02542 0.06114 0.03563 -2.61516 D98 1.54122 0.00023 -0.02507 0.06130 0.03614 1.57736 D99 1.10196 -0.00011 0.05849 -0.08840 -0.02996 1.07200 D100 -1.01710 -0.00010 0.05817 -0.08541 -0.02729 -1.04439 D101 -3.10126 -0.00001 0.06275 -0.09596 -0.03326 -3.13452 D102 -0.52308 0.00015 0.04829 -0.06476 -0.01645 -0.53953 D103 -2.64213 0.00016 0.04797 -0.06177 -0.01378 -2.65591 D104 1.55689 0.00025 0.05255 -0.07232 -0.01975 1.53714 D105 2.70328 0.00014 0.04215 -0.04817 -0.00598 2.69730 D106 0.58423 0.00015 0.04184 -0.04518 -0.00331 0.58092 D107 -1.49993 0.00024 0.04642 -0.05573 -0.00928 -1.50921 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.160131 0.001800 NO RMS Displacement 0.027938 0.001200 NO Predicted change in Energy=-2.344497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.071437 -2.034409 10.773771 2 16 0 1.839209 0.097329 10.497302 3 16 0 3.873872 0.168927 11.113844 4 16 0 4.589169 -1.366828 10.046546 5 16 0 3.172118 -2.869429 10.554597 6 8 0 0.541644 -2.218542 12.384641 7 6 0 0.631074 -2.590778 8.542846 8 6 0 0.385336 -3.753094 9.378739 9 6 0 -0.739383 -3.442106 10.227909 10 6 0 -1.129661 -2.089101 9.980377 11 6 0 -0.294600 -1.572848 8.916188 12 6 0 1.689235 -2.438494 7.479422 13 6 0 1.046330 -5.095104 9.225814 14 6 0 -1.350155 -4.339736 11.266032 15 6 0 -2.215858 -1.332976 10.695838 16 6 0 -0.435558 -0.243565 8.231660 17 1 0 2.372162 -3.298654 7.471984 18 1 0 2.291119 -1.529021 7.648213 19 1 0 1.214508 -2.352104 6.488746 20 1 0 2.100255 -4.986968 8.936482 21 1 0 0.531858 -5.669191 8.438259 22 1 0 1.003804 -5.674307 10.158170 23 1 0 -1.512110 -3.791924 12.206496 24 1 0 -0.705533 -5.203930 11.475385 25 1 0 -2.325404 -4.710234 10.912917 26 1 0 -1.991249 -0.256820 10.722716 27 1 0 -2.319516 -1.690580 11.730725 28 1 0 -3.182007 -1.472164 10.184540 29 1 0 0.527844 0.086460 7.817678 30 1 0 -0.805904 0.533082 8.916117 31 1 0 -1.152538 -0.345693 7.401147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.282589 0.000000 3 S 3.581058 2.127229 0.000000 4 S 3.653623 3.147892 2.002328 0.000000 5 S 2.271157 3.252935 3.168094 2.126961 0.000000 6 O 1.705722 3.257143 4.291698 4.751270 3.269878 7 C 2.341045 3.536299 4.974107 4.407458 3.252952 8 C 2.317483 4.265054 5.528355 4.879800 3.151136 9 C 2.357678 4.387403 5.925078 5.721288 3.966676 10 C 2.340363 3.723154 5.605245 5.764640 4.409528 11 C 2.351533 3.137285 5.023905 5.017106 4.047670 12 C 3.376047 3.944680 4.977982 4.018485 3.441127 13 C 3.429964 5.404322 6.266551 5.208200 3.352352 14 C 3.379492 5.518201 6.902294 6.752845 4.808211 15 C 3.362201 4.304504 6.286116 6.836017 5.604545 16 C 3.455501 3.228608 5.200800 5.459251 5.030560 17 H 3.767227 4.579224 5.248085 3.908382 3.213514 18 H 3.392956 3.311578 4.171178 3.325559 3.319627 19 H 4.299167 4.739040 5.900791 5.001705 4.542137 20 H 3.626528 5.324884 5.871105 4.531264 2.872483 21 H 4.354010 6.261116 7.239573 6.128514 4.391870 22 H 3.692207 5.841634 6.579816 5.605504 3.567363 23 H 3.437482 5.411005 6.774292 6.911735 5.051906 24 H 3.700777 5.961183 7.068893 6.693191 4.618865 25 H 4.326423 6.374119 7.891616 7.729184 5.808589 26 H 3.541536 3.853393 5.893546 6.707550 5.789158 27 H 3.540133 4.691795 6.495872 7.118371 5.738553 28 H 4.330716 5.270079 7.303575 7.773115 6.516455 29 H 3.678595 2.983317 4.697596 4.855333 4.818733 30 H 3.683381 3.112338 5.182944 5.830467 5.485103 31 H 4.378632 4.328163 6.270067 6.403753 5.917444 6 7 8 9 10 6 O 0.000000 7 C 3.860822 0.000000 8 C 3.378569 1.452613 0.000000 9 C 2.790991 2.332884 1.443189 0.000000 10 C 2.930956 2.327737 2.329389 1.429759 0.000000 11 C 3.625795 1.425635 2.330179 2.326492 1.447874 12 C 5.042472 1.507902 2.652495 3.802579 3.784577 13 C 4.302035 2.628789 1.503759 2.631610 3.786866 14 C 3.054448 3.794716 2.630200 1.502159 2.601324 15 C 3.352626 3.784502 3.789186 2.616747 1.504471 16 C 4.701352 2.596911 3.782387 3.782590 2.635487 17 H 5.352723 2.163151 2.791005 4.159016 4.474127 18 H 5.096062 2.164127 3.401945 4.415729 4.177848 19 H 5.935669 2.148648 3.316981 4.357423 4.213761 20 H 4.688630 2.838164 2.158469 3.481082 4.463150 21 H 5.242233 3.081787 2.139486 3.127109 4.237430 22 H 4.136795 3.500907 2.163579 2.833070 4.175761 23 H 2.593294 4.411158 3.405586 2.152739 2.828689 24 H 3.360764 4.149080 2.773237 2.159020 3.480962 25 H 4.073630 4.341669 3.258517 2.143093 3.028163 26 H 3.609141 4.132283 4.436030 3.458041 2.156538 27 H 2.982044 4.436091 4.135459 2.796983 2.153669 28 H 4.388975 4.299539 4.310207 3.138306 2.152770 29 H 5.115699 2.775630 4.147215 4.457112 3.486782 30 H 4.627957 3.458719 4.472625 4.186567 2.848388 31 H 5.586862 3.086284 4.229220 4.212963 3.113265 11 12 13 14 15 11 C 0.000000 12 C 2.597930 0.000000 13 C 3.781566 3.243576 0.000000 14 C 3.780428 5.214502 3.236698 0.000000 15 C 2.629815 5.178538 5.191960 3.180436 0.000000 16 C 1.501813 3.146160 5.169310 5.179046 3.229312 17 H 3.489376 1.098325 2.839187 5.416115 5.941974 18 H 2.880212 1.103584 4.093320 5.852146 5.444198 19 H 2.962621 1.101938 3.878643 5.775002 5.523192 20 H 4.170366 2.964233 1.098255 4.213199 5.922485 21 H 4.206123 3.563185 1.102044 3.647702 5.607974 22 H 4.477760 4.256288 1.098441 2.923964 5.431617 23 H 4.151235 5.867334 4.138642 1.100363 2.970485 24 H 4.461290 5.417589 2.853321 1.098270 4.227655 25 H 4.237249 5.750393 3.789860 1.101394 3.386000 26 H 2.806081 5.368857 5.905641 4.168501 1.099674 27 H 3.469259 5.890928 5.403173 2.858955 1.099826 28 H 3.155309 5.655127 5.650105 3.570472 1.101927 29 H 2.153240 2.799757 5.394467 5.916860 4.222144 30 H 2.167112 4.137642 5.933225 5.437157 2.938971 31 H 2.130098 3.530101 5.542683 5.561364 3.600051 16 17 18 19 20 16 C 0.000000 17 H 4.218290 0.000000 18 H 3.070436 1.780231 0.000000 19 H 3.194746 1.789658 1.783513 0.000000 20 H 5.424666 2.251465 3.695059 3.703845 0.000000 21 H 5.515069 3.152753 4.567294 3.907643 1.781438 22 H 5.939374 3.838193 5.014026 4.954402 1.779652 23 H 5.435912 6.143817 6.353206 6.496167 5.017001 24 H 5.932947 5.397176 6.093613 6.056900 3.790191 25 H 5.541822 5.991637 6.487734 6.137186 4.854827 26 H 2.936956 6.233728 5.423075 5.709080 6.504256 27 H 4.229255 6.537172 6.160434 6.356514 6.181290 28 H 3.586945 6.445372 6.032520 5.810553 6.466358 29 H 1.099291 3.870401 2.397423 2.860797 5.428063 30 H 1.099463 5.183418 3.930827 4.277674 6.238360 31 H 1.101926 4.598750 3.649668 3.234357 5.871912 21 22 23 24 25 21 H 0.000000 22 H 1.783495 0.000000 23 H 4.679909 3.750843 0.000000 24 H 3.312362 2.208652 1.782932 0.000000 25 H 3.899677 3.547212 1.782718 1.784402 0.000000 26 H 6.393635 6.215965 3.863695 5.166573 4.469981 27 H 5.899153 5.421020 2.300850 3.874760 3.128442 28 H 5.870036 5.931249 3.501164 4.661039 3.427739 29 H 5.789011 6.236254 6.202015 6.548913 6.381990 30 H 6.362873 6.584027 5.480055 6.282773 5.812784 31 H 5.679121 6.375352 5.924288 6.356233 5.723405 26 27 28 29 30 26 H 0.000000 27 H 1.783118 0.000000 28 H 1.784545 1.783896 0.000000 29 H 3.860429 5.155314 4.668441 0.000000 30 H 2.300606 3.893290 3.357942 1.784635 0.000000 31 H 3.426975 4.681432 3.624219 1.784359 1.785367 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.178371 -0.098764 -0.476456 2 16 0 1.391291 -1.624892 0.169535 3 16 0 3.304888 -0.929415 -0.446551 4 16 0 3.239000 0.919234 0.319917 5 16 0 1.360055 1.571441 -0.433841 6 8 0 -0.628629 -0.428577 -2.088281 7 6 0 -0.957908 0.582745 1.623154 8 6 0 -1.611803 1.373617 0.595037 9 6 0 -2.444007 0.478220 -0.172099 10 6 0 -2.247341 -0.850266 0.318470 11 6 0 -1.345336 -0.778106 1.448745 12 6 0 -0.006192 1.073333 2.684911 13 6 0 -1.585197 2.873966 0.497389 14 6 0 -3.304291 0.844973 -1.347635 15 6 0 -2.867122 -2.103259 -0.237689 16 6 0 -0.961734 -1.906786 2.362186 17 1 0 0.251674 2.129713 2.530362 18 1 0 0.930926 0.490567 2.675417 19 1 0 -0.465582 0.960812 3.680183 20 1 0 -0.604541 3.272691 0.789790 21 1 0 -2.343688 3.298621 1.174781 22 1 0 -1.804494 3.215740 -0.523234 23 1 0 -3.159313 0.131497 -2.172700 24 1 0 -3.068450 1.852481 -1.715745 25 1 0 -4.366091 0.820516 -1.055997 26 1 0 -2.211306 -2.970574 -0.073515 27 1 0 -3.042209 -2.001797 -1.318738 28 1 0 -3.834301 -2.303338 0.250958 29 1 0 0.021590 -1.723120 2.818016 30 1 0 -0.926630 -2.869502 1.832313 31 1 0 -1.708862 -1.980915 3.168750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5094183 0.2813483 0.2620755 Standard basis: def2TZVPP (5D, 7F) There are 884 symmetry adapted cartesian basis functions of A symmetry. There are 775 symmetry adapted basis functions of A symmetry. 775 basis functions, 1192 primitive gaussians, 884 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1963.2071255666 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36759 LenP2D= 76768. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 775 RedAO= T EigKep= 5.68D-06 NBF= 775 NBsUse= 775 1.00D-06 EigRej= -1.00D+00 NBFU= 775 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999906 -0.013003 0.000575 0.004421 Ang= -1.58 deg. ExpMin= 4.40D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 75. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 18570432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 295. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2378 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 295. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 948 617. Error on total polarization charges = 0.01880 SCF Done: E(RMN15L) = -2135.88446094 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36759 LenP2D= 76768. LDataN: DoStor=T MaxTD1=10 Len= 848 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.001356304 0.000658507 -0.000910278 2 16 0.000343231 0.000379846 0.000014573 3 16 0.000302454 -0.000373695 -0.000531121 4 16 0.000034650 0.000809805 0.000520839 5 16 -0.000558765 -0.000713955 0.000328906 6 8 -0.000801769 0.000123992 0.000069343 7 6 0.000346238 -0.001716315 -0.000271553 8 6 0.000626515 -0.000462977 -0.000937476 9 6 -0.000003560 -0.002911010 0.000724180 10 6 -0.001759353 0.002311765 -0.000372335 11 6 0.000534174 0.001718145 0.000097608 12 6 -0.001480947 -0.000059240 0.002201833 13 6 -0.001049154 0.002362887 0.000628430 14 6 0.001560190 0.001568556 -0.001642142 15 6 0.002725793 -0.001896726 -0.001024282 16 6 0.000530951 -0.002081737 0.001982047 17 1 0.000072768 0.000083668 -0.000130759 18 1 0.000158310 -0.000055067 -0.000170375 19 1 0.000188102 -0.000197550 -0.000780879 20 1 0.000231657 -0.000154211 -0.000277677 21 1 0.000018844 -0.000553279 -0.000265292 22 1 0.000140605 -0.000165392 0.000224106 23 1 -0.000328371 0.000079366 0.000323281 24 1 -0.000345811 -0.000159941 0.000197069 25 1 -0.000511296 -0.000249004 0.000206495 26 1 -0.000408980 0.000268052 -0.000085111 27 1 -0.000186990 0.000022931 0.000312675 28 1 -0.000689055 0.000175558 0.000078796 29 1 -0.000291989 0.000347611 -0.000320435 30 1 -0.000122153 0.000433057 0.000023764 31 1 -0.000632594 0.000406351 -0.000214231 ------------------------------------------------------------------- Cartesian Forces: Max 0.002911010 RMS 0.000917954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002103275 RMS 0.000375327 Search for a local minimum. Step number 11 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -2.36D-04 DEPred=-2.34D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 1.7686D+00 8.0004D-01 Trust test= 1.01D+00 RLast= 2.67D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00177 0.00481 0.00606 0.00801 0.00841 Eigenvalues --- 0.00891 0.01016 0.01991 0.02054 0.02713 Eigenvalues --- 0.02861 0.03053 0.03944 0.04091 0.04420 Eigenvalues --- 0.04644 0.04810 0.04998 0.05406 0.05780 Eigenvalues --- 0.05813 0.05824 0.05841 0.05854 0.05880 Eigenvalues --- 0.05900 0.05974 0.06000 0.06053 0.06173 Eigenvalues --- 0.06518 0.07944 0.08603 0.09133 0.09836 Eigenvalues --- 0.13186 0.15854 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16005 0.16024 0.16074 0.16300 Eigenvalues --- 0.16782 0.17113 0.19102 0.19272 0.21812 Eigenvalues --- 0.22017 0.22150 0.23012 0.23121 0.25110 Eigenvalues --- 0.30848 0.31707 0.32516 0.32841 0.33073 Eigenvalues --- 0.33348 0.33741 0.34261 0.35884 0.37874 Eigenvalues --- 0.40264 0.51301 0.53602 0.57461 0.57553 Eigenvalues --- 0.57634 0.57656 0.57670 0.57773 0.57787 Eigenvalues --- 0.57803 0.57878 0.57931 0.57973 0.58006 Eigenvalues --- 0.58208 0.59758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.23042053D-04. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.00533 -1.16788 0.50310 -0.80567 0.60099 RFO-DIIS coefs: -0.13587 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02291147 RMS(Int)= 0.00040062 Iteration 2 RMS(Cart)= 0.00045660 RMS(Int)= 0.00016436 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00016436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31347 0.00052 -0.00497 0.00327 -0.00169 4.31178 R2 4.29186 -0.00016 -0.00751 0.00247 -0.00501 4.28686 R3 3.22335 0.00030 0.00118 0.00045 0.00163 3.22498 R4 4.42393 -0.00034 -0.02059 0.00672 -0.01403 4.40990 R5 4.37941 0.00017 0.00422 0.00383 0.00784 4.38725 R6 4.45537 0.00042 0.01489 0.00047 0.01518 4.47055 R7 4.42264 0.00024 0.01373 -0.00342 0.01014 4.43279 R8 4.44375 -0.00029 -0.01820 -0.00217 -0.02053 4.42322 R9 4.01988 -0.00001 0.00297 -0.00238 0.00059 4.02047 R10 3.78385 -0.00064 -0.00200 0.00016 -0.00189 3.78196 R11 4.01937 0.00047 0.01096 -0.00337 0.00758 4.02695 R12 2.74504 -0.00112 -0.00194 -0.00148 -0.00312 2.74192 R13 2.69406 0.00083 0.00478 0.00148 0.00648 2.70054 R14 2.84952 -0.00155 0.00305 -0.00180 0.00125 2.85077 R15 2.72723 -0.00034 0.00188 -0.00184 0.00040 2.72763 R16 2.84169 -0.00165 0.00211 -0.00285 -0.00075 2.84095 R17 2.70185 0.00078 -0.00545 0.00326 -0.00207 2.69979 R18 2.83867 -0.00153 0.00312 -0.00299 0.00012 2.83879 R19 2.73609 -0.00087 -0.00041 -0.00075 -0.00072 2.73537 R20 2.84304 -0.00210 0.00278 -0.00360 -0.00083 2.84221 R21 2.83802 -0.00141 0.00323 -0.00221 0.00103 2.83904 R22 2.07553 -0.00002 0.00125 -0.00069 0.00056 2.07610 R23 2.08547 0.00002 0.00095 -0.00051 0.00043 2.08590 R24 2.08236 0.00060 -0.00021 0.00044 0.00023 2.08259 R25 2.07540 0.00028 0.00015 -0.00014 0.00001 2.07542 R26 2.08256 0.00047 -0.00024 0.00033 0.00009 2.08265 R27 2.07575 0.00027 0.00090 -0.00023 0.00067 2.07643 R28 2.07938 0.00036 0.00086 -0.00030 0.00056 2.07995 R29 2.07543 -0.00004 0.00132 -0.00077 0.00055 2.07598 R30 2.08133 0.00047 -0.00024 0.00044 0.00021 2.08154 R31 2.07808 0.00017 0.00020 -0.00024 -0.00004 2.07804 R32 2.07837 0.00031 0.00148 -0.00056 0.00093 2.07929 R33 2.08234 0.00055 -0.00094 0.00070 -0.00023 2.08211 R34 2.07736 -0.00003 0.00144 -0.00092 0.00051 2.07787 R35 2.07768 0.00037 0.00069 -0.00014 0.00056 2.07824 R36 2.08234 0.00053 -0.00075 0.00067 -0.00008 2.08226 A1 1.59136 -0.00002 0.00245 -0.00050 0.00190 1.59327 A2 1.89618 0.00011 -0.00216 0.00001 -0.00229 1.89389 A3 1.74142 0.00024 -0.01201 0.00143 -0.01037 1.73105 A4 2.37356 -0.00002 -0.01267 0.00025 -0.01239 2.36116 A5 2.47820 0.00018 0.01488 0.00097 0.01565 2.49385 A6 1.87246 0.00007 0.02241 0.00005 0.02251 1.89497 A7 1.48711 0.00007 0.00447 -0.00008 0.00480 1.49191 A8 1.91636 0.00009 0.00147 0.00085 0.00216 1.91852 A9 1.56544 0.00027 0.01473 0.00054 0.01575 1.58120 A10 1.51384 0.00013 -0.00661 0.00047 -0.00562 1.50823 A11 2.05843 -0.00011 -0.01846 -0.00046 -0.01877 2.03966 A12 2.54739 0.00016 -0.00040 0.00032 -0.00116 2.54622 A13 2.13322 0.00047 0.02700 -0.00016 0.02704 2.16026 A14 2.52506 -0.00051 0.00138 -0.00187 -0.00123 2.52383 A15 1.97847 -0.00015 0.01502 -0.00044 0.01462 1.99309 A16 1.48634 -0.00022 0.00167 -0.00053 0.00152 1.48786 A17 1.59631 -0.00035 -0.02171 -0.00074 -0.02204 1.57427 A18 2.19787 -0.00058 -0.02831 -0.00055 -0.02902 2.16885 A19 1.03909 -0.00028 0.00066 -0.00131 -0.00049 1.03859 A20 1.04081 -0.00012 0.00142 -0.00075 0.00080 1.04160 A21 1.04739 -0.00001 -0.00262 -0.00006 -0.00254 1.04485 A22 1.04496 0.00007 0.00210 0.00013 0.00237 1.04733 A23 1.03344 -0.00002 -0.00026 0.00087 0.00074 1.03417 A24 1.89447 0.00009 -0.00164 0.00088 -0.00069 1.89378 A25 1.73289 0.00001 0.00052 0.00013 0.00070 1.73359 A26 1.74824 0.00025 -0.00254 0.00260 0.00001 1.74826 A27 1.96009 -0.00011 -0.00079 -0.00021 -0.00094 1.95915 A28 2.11304 -0.00023 -0.00958 0.00097 -0.00850 2.10454 A29 1.88682 0.00027 -0.00092 0.00081 -0.00015 1.88667 A30 2.22099 -0.00034 -0.00138 -0.00092 -0.00228 2.21871 A31 2.17514 0.00006 0.00223 0.00004 0.00228 2.17742 A32 2.20549 -0.00010 0.00969 -0.00363 0.00615 2.21163 A33 1.87340 0.00010 -0.00006 0.00071 0.00067 1.87407 A34 2.19101 0.00014 0.00069 0.00065 0.00139 2.19240 A35 2.20770 -0.00023 -0.00156 -0.00078 -0.00245 2.20525 A36 2.10490 0.00005 -0.00155 0.00136 -0.00015 2.10475 A37 1.89102 -0.00012 0.00122 -0.00076 0.00042 1.89144 A38 2.20774 0.00034 -0.00201 0.00144 -0.00052 2.20722 A39 2.18235 -0.00022 0.00049 -0.00057 -0.00011 2.18224 A40 2.10140 -0.00000 -0.00034 -0.00265 -0.00295 2.09845 A41 1.88308 0.00005 0.00132 0.00033 0.00165 1.88473 A42 2.20229 -0.00002 0.00217 -0.00338 -0.00122 2.20107 A43 2.19782 -0.00003 -0.00354 0.00305 -0.00051 2.19731 A44 2.19977 -0.00023 -0.00172 0.00003 -0.00170 2.19807 A45 1.88849 -0.00030 -0.00100 -0.00115 -0.00218 1.88631 A46 2.18165 0.00065 -0.00843 0.00651 -0.00189 2.17977 A47 2.20990 -0.00036 0.00883 -0.00564 0.00309 2.21299 A48 1.94123 0.00003 -0.00301 0.00103 -0.00198 1.93925 A49 1.93701 0.00022 -0.00050 0.00409 0.00358 1.94059 A50 1.91732 0.00064 -0.00121 0.00219 0.00097 1.91829 A51 1.88317 -0.00021 0.00072 -0.00238 -0.00166 1.88151 A52 1.89989 -0.00043 0.00313 -0.00395 -0.00082 1.89907 A53 1.88374 -0.00029 0.00111 -0.00126 -0.00016 1.88358 A54 1.93986 0.00013 0.00004 0.00140 0.00144 1.94130 A55 1.90961 0.00052 -0.00520 0.00296 -0.00225 1.90736 A56 1.94684 0.00002 0.00030 0.00030 0.00059 1.94743 A57 1.88706 -0.00036 0.00341 -0.00265 0.00075 1.88781 A58 1.88881 -0.00011 0.00015 -0.00072 -0.00057 1.88824 A59 1.89001 -0.00023 0.00153 -0.00149 0.00004 1.89005 A60 1.93159 0.00010 -0.00345 0.00189 -0.00157 1.93002 A61 1.94259 0.00053 -0.00246 0.00284 0.00037 1.94296 A62 1.91715 0.00034 0.00026 0.00165 0.00190 1.91906 A63 1.89147 -0.00023 0.00144 -0.00122 0.00021 1.89168 A64 1.88721 -0.00037 0.00281 -0.00313 -0.00031 1.88690 A65 1.89245 -0.00040 0.00168 -0.00231 -0.00063 1.89182 A66 1.93478 0.00037 -0.00361 0.00313 -0.00049 1.93429 A67 1.93062 0.00013 -0.00163 0.00184 0.00020 1.93082 A68 1.92717 0.00051 -0.00328 0.00300 -0.00029 1.92688 A69 1.89067 -0.00019 0.00209 -0.00187 0.00022 1.89088 A70 1.89024 -0.00050 0.00472 -0.00402 0.00068 1.89092 A71 1.88904 -0.00036 0.00211 -0.00241 -0.00030 1.88874 A72 1.93384 0.00070 -0.00614 0.00571 -0.00044 1.93340 A73 1.95314 0.00012 0.00131 -0.00014 0.00116 1.95431 A74 1.89924 0.00033 -0.00114 0.00178 0.00064 1.89988 A75 1.89397 -0.00038 0.00078 -0.00149 -0.00071 1.89326 A76 1.89043 -0.00038 0.00131 -0.00215 -0.00086 1.88957 A77 1.89178 -0.00045 0.00415 -0.00400 0.00015 1.89193 D1 -0.45632 0.00017 -0.00144 -0.00000 -0.00131 -0.45763 D2 1.48758 0.00028 0.00070 0.00072 0.00134 1.48891 D3 -2.02523 -0.00011 -0.01665 -0.00050 -0.01737 -2.04260 D4 -1.96642 0.00001 0.00480 -0.00015 0.00424 -1.96218 D5 -2.93362 0.00017 0.01164 0.00050 0.01246 -2.92116 D6 -3.09124 -0.00005 -0.01561 -0.00008 -0.01560 -3.10684 D7 -2.58985 -0.00030 -0.02819 0.00011 -0.02816 -2.61802 D8 -0.09740 0.00000 0.00141 0.00137 0.00266 -0.09473 D9 -2.02281 -0.00012 0.00255 0.00142 0.00404 -2.01878 D10 1.64395 0.00025 -0.01040 0.00281 -0.00735 1.63661 D11 2.27637 -0.00002 -0.01117 0.00164 -0.00971 2.26666 D12 2.60001 0.00014 0.00733 0.00177 0.00868 2.60869 D13 2.06929 0.00027 0.05133 0.00091 0.05188 2.12117 D14 1.38743 0.00006 0.00709 0.00097 0.00875 1.39618 D15 0.93183 0.00008 -0.02869 0.00082 -0.02789 0.90394 D16 -0.65891 0.00006 -0.03380 0.00123 -0.03239 -0.69130 D17 -2.84632 -0.00010 -0.06349 0.00045 -0.06301 -2.90934 D18 -2.80817 0.00027 -0.00042 0.00166 0.00121 -2.80696 D19 2.75373 0.00002 0.00402 0.00006 0.00402 2.75775 D20 2.02771 -0.00008 -0.04021 0.00085 -0.03914 1.98857 D21 0.48630 -0.00019 -0.03816 0.00110 -0.03724 0.44906 D22 -1.43668 -0.00033 -0.03834 0.00001 -0.03854 -1.47522 D23 -2.78859 0.00003 0.00122 0.00069 0.00190 -2.78669 D24 2.76550 0.00028 0.00070 0.00044 0.00115 2.76665 D25 -2.36329 0.00002 -0.04641 0.00101 -0.04574 -2.40904 D26 1.55048 -0.00004 -0.03981 0.00141 -0.03832 1.51216 D27 -0.36712 -0.00002 -0.04049 0.00077 -0.03970 -0.40683 D28 2.79660 0.00021 -0.00399 0.00153 -0.00241 2.79420 D29 -2.76496 0.00057 0.00054 0.00169 0.00234 -2.76262 D30 -1.17268 -0.00018 -0.02288 -0.00368 -0.02644 -1.19912 D31 3.01728 -0.00046 -0.06959 -0.00309 -0.07247 2.94481 D32 0.74806 -0.00017 -0.02930 -0.00392 -0.03359 0.71447 D33 -2.76727 -0.00039 0.00397 -0.00514 -0.00114 -2.76841 D34 2.77800 -0.00012 0.00264 -0.00396 -0.00129 2.77670 D35 -0.10830 -0.00054 -0.02023 -0.00732 -0.02739 -0.13569 D36 -1.65061 -0.00051 -0.02299 -0.00669 -0.03012 -1.68072 D37 1.80451 -0.00045 -0.02441 -0.00746 -0.03148 1.77303 D38 -2.76179 -0.00032 0.01050 -0.00769 0.00280 -2.75899 D39 2.78929 -0.00016 0.01216 -0.00661 0.00547 2.79476 D40 0.89823 -0.00023 0.00288 -0.00235 0.00044 0.89866 D41 -0.87819 0.00013 -0.00065 0.00203 0.00142 -0.87677 D42 0.63923 -0.00003 -0.00024 -0.00255 -0.00272 0.63651 D43 0.03943 0.00023 -0.00301 0.00395 0.00093 0.04037 D44 3.02976 0.00026 -0.00972 0.00781 -0.00192 3.02784 D45 -3.12469 0.00003 -0.00590 0.00046 -0.00543 -3.13012 D46 -0.13437 0.00006 -0.01260 0.00432 -0.00828 -0.14265 D47 -0.00510 -0.00027 -0.00249 -0.00426 -0.00673 -0.01183 D48 -3.06626 -0.00019 0.00517 -0.00030 0.00481 -3.06145 D49 -3.12490 -0.00007 0.00032 -0.00087 -0.00048 -3.12538 D50 0.09713 0.00001 0.00799 0.00308 0.01106 0.10819 D51 1.43106 0.00004 0.01898 0.00414 0.02319 1.45425 D52 -0.66570 0.00014 0.02043 0.00373 0.02422 -0.64148 D53 -2.74749 -0.00005 0.02014 0.00132 0.02152 -2.72596 D54 -0.11921 0.00001 0.01571 0.00456 0.02025 -0.09896 D55 -2.21597 0.00011 0.01715 0.00415 0.02128 -2.19469 D56 1.98543 -0.00009 0.01687 0.00174 0.01859 2.00402 D57 2.99636 -0.00022 0.01235 0.00054 0.01285 3.00920 D58 0.89960 -0.00012 0.01379 0.00013 0.01387 0.91347 D59 -1.18219 -0.00031 0.01351 -0.00228 0.01118 -1.17101 D60 -0.05914 -0.00008 0.00728 -0.00203 0.00525 -0.05389 D61 -3.13404 -0.00001 0.01224 -0.00372 0.00853 -3.12551 D62 -3.04760 -0.00015 0.01382 -0.00610 0.00770 -3.03991 D63 0.16068 -0.00008 0.01878 -0.00779 0.01098 0.17166 D64 -0.98944 -0.00008 0.00334 -0.00566 -0.00234 -0.99179 D65 -3.07218 -0.00005 0.00244 -0.00514 -0.00273 -3.07491 D66 1.12021 -0.00012 0.00377 -0.00541 -0.00167 1.11854 D67 0.65393 -0.00010 -0.00179 -0.00562 -0.00741 0.64651 D68 -1.42881 -0.00007 -0.00270 -0.00510 -0.00780 -1.43661 D69 2.76358 -0.00014 -0.00137 -0.00537 -0.00674 2.75684 D70 -2.66756 -0.00003 -0.00959 -0.00087 -0.01044 -2.67800 D71 1.53289 -0.00000 -0.01050 -0.00035 -0.01082 1.52206 D72 -0.55790 -0.00007 -0.00917 -0.00062 -0.00977 -0.56767 D73 0.05626 -0.00008 -0.00881 -0.00056 -0.00939 0.04687 D74 -3.08630 0.00005 0.00283 0.00153 0.00438 -3.08192 D75 3.13237 -0.00013 -0.01379 0.00120 -0.01263 3.11973 D76 -0.01019 0.00000 -0.00215 0.00328 0.00114 -0.00905 D77 0.79874 -0.00005 0.02021 -0.00138 0.01881 0.81755 D78 -1.30576 -0.00017 0.02239 -0.00301 0.01936 -1.28640 D79 2.88133 -0.00023 0.02170 -0.00302 0.01865 2.89998 D80 2.32485 0.00014 0.01356 0.00247 0.01604 2.34088 D81 0.22035 0.00002 0.01574 0.00084 0.01658 0.23693 D82 -1.87575 -0.00004 0.01505 0.00082 0.01588 -1.85987 D83 -0.73941 0.00021 0.01931 0.00050 0.01983 -0.71958 D84 -2.84391 0.00009 0.02149 -0.00113 0.02037 -2.82353 D85 1.34318 0.00003 0.02080 -0.00115 0.01967 1.36285 D86 -0.03161 0.00022 0.00699 0.00301 0.01000 -0.02161 D87 3.02789 0.00020 -0.00178 -0.00030 -0.00212 3.02577 D88 3.11095 0.00009 -0.00470 0.00094 -0.00374 3.10721 D89 -0.11274 0.00007 -0.01347 -0.00237 -0.01586 -0.12860 D90 1.04661 0.00008 0.01279 0.00621 0.01902 1.06564 D91 -1.05105 -0.00000 0.01363 0.00529 0.01894 -1.03211 D92 3.14147 0.00003 0.01418 0.00517 0.01937 -3.12234 D93 2.62524 0.00006 0.01674 0.00345 0.02018 2.64542 D94 0.52757 -0.00003 0.01757 0.00253 0.02010 0.54767 D95 -1.56309 0.00000 0.01812 0.00241 0.02053 -1.54256 D96 -0.51749 0.00021 0.03048 0.00590 0.03636 -0.48114 D97 -2.61516 0.00012 0.03131 0.00498 0.03627 -2.57888 D98 1.57736 0.00015 0.03187 0.00486 0.03671 1.61407 D99 1.07200 0.00016 -0.01664 0.00704 -0.00964 1.06236 D100 -1.04439 0.00007 -0.01423 0.00505 -0.00923 -1.05361 D101 -3.13452 0.00033 -0.01946 0.00894 -0.01056 3.13811 D102 -0.53953 0.00004 -0.00501 -0.00240 -0.00739 -0.54692 D103 -2.65591 -0.00006 -0.00261 -0.00439 -0.00698 -2.66289 D104 1.53714 0.00020 -0.00783 -0.00050 -0.00831 1.52883 D105 2.69730 0.00012 0.00468 0.00192 0.00662 2.70392 D106 0.58092 0.00003 0.00708 -0.00007 0.00703 0.58795 D107 -1.50921 0.00029 0.00186 0.00382 0.00570 -1.50351 Item Value Threshold Converged? Maximum Force 0.002103 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.137914 0.001800 NO RMS Displacement 0.022856 0.001200 NO Predicted change in Energy=-1.146414D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.069594 -2.016774 10.763240 2 16 0 1.880505 0.092234 10.445986 3 16 0 3.905767 0.141846 11.095816 4 16 0 4.610833 -1.432150 10.080566 5 16 0 3.153570 -2.897857 10.599343 6 8 0 0.508459 -2.145561 12.369782 7 6 0 0.628699 -2.584113 8.542990 8 6 0 0.386574 -3.747833 9.375113 9 6 0 -0.739434 -3.443149 10.225217 10 6 0 -1.139066 -2.094174 9.976934 11 6 0 -0.301696 -1.567171 8.920374 12 6 0 1.692398 -2.426843 7.484891 13 6 0 1.047924 -5.088826 9.218723 14 6 0 -1.340167 -4.342531 11.267766 15 6 0 -2.226086 -1.344819 10.697332 16 6 0 -0.448534 -0.239030 8.233676 17 1 0 2.366121 -3.294495 7.469061 18 1 0 2.305329 -1.526896 7.666038 19 1 0 1.222907 -2.323404 6.493217 20 1 0 2.099459 -4.981274 8.920583 21 1 0 0.525947 -5.663020 8.436133 22 1 0 1.013536 -5.667696 10.152041 23 1 0 -1.519708 -3.787181 12.200934 24 1 0 -0.679888 -5.191563 11.491401 25 1 0 -2.305462 -4.736982 10.912907 26 1 0 -2.018685 -0.264919 10.703236 27 1 0 -2.307735 -1.687382 11.739770 28 1 0 -3.197489 -1.508620 10.203858 29 1 0 0.514662 0.096115 7.822615 30 1 0 -0.825564 0.537236 8.915382 31 1 0 -1.161267 -0.345969 7.400173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.281697 0.000000 3 S 3.579682 2.127540 0.000000 4 S 3.653519 3.148327 2.001328 0.000000 5 S 2.268507 3.253438 3.170502 2.130972 0.000000 6 O 1.706586 3.254417 4.289164 4.751730 3.270629 7 C 2.333618 3.514434 4.968597 4.421374 3.271391 8 C 2.321633 4.257313 5.520430 4.868718 3.142843 9 C 2.365713 4.405877 5.931950 5.717551 3.948771 10 C 2.345730 3.757419 5.630455 5.788812 4.411352 11 C 2.340670 3.137374 5.035478 5.049476 4.065529 12 C 3.362085 3.892199 4.953377 4.030410 3.472274 13 C 3.438533 5.389133 6.249055 5.177680 3.337694 14 C 3.386834 5.542129 6.903553 6.730094 4.767342 15 C 3.364131 4.358025 6.322071 6.865237 5.600199 16 C 3.444384 3.229315 5.224639 5.516496 5.063684 17 H 3.763665 4.535178 5.228031 3.914974 3.252086 18 H 3.370413 3.245022 4.136361 3.339801 3.347136 19 H 4.283763 4.678901 5.870188 5.014124 4.573590 20 H 3.639268 5.302384 5.851560 4.499871 2.875763 21 H 4.359598 6.244781 7.224512 6.106612 4.385203 22 H 3.702154 5.832224 6.557934 5.557473 3.528716 23 H 3.450477 5.448959 6.789280 6.901135 5.019514 24 H 3.697323 5.963809 7.044855 6.641940 4.555464 25 H 4.337388 6.407937 7.900366 7.710372 5.769032 26 H 3.551065 3.923954 5.951362 6.760225 5.804772 27 H 3.531071 4.730990 6.509099 7.119318 5.708912 28 H 4.333490 5.329858 7.346828 7.809670 6.513244 29 H 3.663268 2.957637 4.713336 4.920626 4.861885 30 H 3.678202 3.140635 5.224569 5.898351 5.519882 31 H 4.367900 4.326820 6.290515 6.456115 5.946818 6 7 8 9 10 6 O 0.000000 7 C 3.853715 0.000000 8 C 3.398554 1.450964 0.000000 9 C 2.800023 2.332298 1.443400 0.000000 10 C 2.905632 2.328353 2.329024 1.428665 0.000000 11 C 3.590167 1.429064 2.331478 2.326698 1.447494 12 C 5.034182 1.508564 2.650119 3.802114 3.786573 13 C 4.345458 2.627918 1.503365 2.629816 3.784937 14 C 3.075473 3.793794 2.630102 1.502224 2.600346 15 C 3.303939 3.785080 3.787972 2.614578 1.504034 16 C 4.653823 2.599139 3.783118 3.783813 2.637678 17 H 5.365447 2.162545 2.785167 4.154872 4.473984 18 H 5.073134 2.167450 3.396339 4.414974 4.186395 19 H 5.922506 2.150028 3.321713 4.362618 4.215181 20 H 4.740203 2.837621 2.159155 3.482414 4.465341 21 H 5.276970 3.082474 2.137534 3.119269 4.228829 22 H 4.192721 3.499376 2.163926 2.833173 4.175454 23 H 2.614744 4.409487 3.408918 2.151893 2.820875 24 H 3.385535 4.147809 2.774954 2.159565 3.478258 25 H 4.093421 4.342885 3.254272 2.144613 3.036603 26 H 3.563796 4.129644 4.436200 3.459210 2.155787 27 H 2.921950 4.432400 4.134775 2.799314 2.153801 28 H 4.339467 4.307538 4.306553 3.128082 2.152086 29 H 5.069702 2.777691 4.147601 4.457762 3.489022 30 H 4.572734 3.463579 4.476880 4.191247 2.854732 31 H 5.542881 3.085336 4.227160 4.213234 3.113907 11 12 13 14 15 11 C 0.000000 12 C 2.603086 0.000000 13 C 3.783192 3.241555 0.000000 14 C 3.780383 5.213104 3.233962 0.000000 15 C 2.628744 5.181223 5.188740 3.177503 0.000000 16 C 1.502357 3.151316 5.170129 5.180679 3.232965 17 H 3.493881 1.098624 2.831710 5.409724 5.942334 18 H 2.893365 1.103812 4.084023 5.847212 5.454871 19 H 2.964354 1.102061 3.886716 5.782952 5.525193 20 H 4.173924 2.958383 1.098262 4.212872 5.923764 21 H 4.206597 3.569078 1.102091 3.639260 5.597639 22 H 4.478967 4.251785 1.098798 2.922468 5.429527 23 H 4.144160 5.865936 4.144948 1.100660 2.953797 24 H 4.459756 5.415122 2.856738 1.098561 4.221222 25 H 4.246524 5.750732 3.773494 1.101504 3.399933 26 H 2.796875 5.366917 5.905756 4.172050 1.099652 27 H 3.462317 5.886584 5.402402 2.865099 1.100316 28 H 3.168024 5.669825 5.640204 3.551422 1.101804 29 H 2.153610 2.804717 5.396027 5.917013 4.225161 30 H 2.168639 4.143936 5.937555 5.441568 2.946004 31 H 2.131011 3.532791 5.539165 5.564422 3.605940 16 17 18 19 20 16 C 0.000000 17 H 4.224072 0.000000 18 H 3.092664 1.779579 0.000000 19 H 3.188656 1.789476 1.783696 0.000000 20 H 5.427061 2.241260 3.680895 3.704689 0.000000 21 H 5.514551 3.151409 4.568016 3.926030 1.781968 22 H 5.940387 3.828832 4.999517 4.961363 1.779577 23 H 5.429173 6.142721 6.348627 6.499431 5.028412 24 H 5.932444 5.390385 6.080683 6.068674 3.791846 25 H 5.555001 5.980345 6.488929 6.148854 4.840699 26 H 2.926563 6.234159 5.432702 5.698205 6.510066 27 H 4.224577 6.531975 6.156412 6.355807 6.182305 28 H 3.612510 6.451529 6.059857 5.828605 6.462490 29 H 1.099563 3.879322 2.421812 2.850085 5.431114 30 H 1.099757 5.192385 3.952720 4.271579 6.245778 31 H 1.101885 4.597936 3.671860 3.227554 5.867711 21 22 23 24 25 21 H 0.000000 22 H 1.783846 0.000000 23 H 4.677307 3.761865 0.000000 24 H 3.318278 2.210943 1.783543 0.000000 25 H 3.874123 3.529999 1.782847 1.784319 0.000000 26 H 6.383917 6.219983 3.859845 5.165792 4.486151 27 H 5.894868 5.421681 2.289719 3.871803 3.159710 28 H 5.852168 5.918897 3.463394 4.643292 3.423563 29 H 5.791733 6.236716 6.195831 6.545723 6.392326 30 H 6.363917 6.588840 5.475150 6.283012 5.830744 31 H 5.673706 6.373644 5.917578 6.360005 5.738421 26 27 28 29 30 26 H 0.000000 27 H 1.783636 0.000000 28 H 1.784867 1.783997 0.000000 29 H 3.853073 5.146931 4.693139 0.000000 30 H 2.294212 3.888821 3.386993 1.784639 0.000000 31 H 3.413497 4.684644 3.654943 1.783993 1.785667 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.175355 -0.099637 -0.469964 2 16 0 1.397356 -1.621197 0.176237 3 16 0 3.307929 -0.924508 -0.448872 4 16 0 3.243195 0.925682 0.311340 5 16 0 1.355880 1.573778 -0.436359 6 8 0 -0.629538 -0.440067 -2.079393 7 6 0 -0.958692 0.542027 1.632516 8 6 0 -1.594522 1.373702 0.627860 9 6 0 -2.439437 0.516888 -0.169254 10 6 0 -2.273680 -0.827526 0.284793 11 6 0 -1.368725 -0.809459 1.414381 12 6 0 0.002554 0.986374 2.706912 13 6 0 -1.546065 2.875387 0.575931 14 6 0 -3.280630 0.933476 -1.342083 15 6 0 -2.911597 -2.050591 -0.314617 16 6 0 -1.010872 -1.969577 2.299335 17 1 0 0.263802 2.047070 2.590095 18 1 0 0.938534 0.402364 2.671202 19 1 0 -0.451092 0.839511 3.700479 20 1 0 -0.564248 3.252739 0.891876 21 1 0 -2.308062 3.287897 1.256961 22 1 0 -1.748489 3.251493 -0.436456 23 1 0 -3.155482 0.228356 -2.177904 24 1 0 -3.007758 1.938229 -1.692580 25 1 0 -4.344690 0.941730 -1.057446 26 1 0 -2.284263 -2.938791 -0.150945 27 1 0 -3.053845 -1.922084 -1.398105 28 1 0 -3.897154 -2.233113 0.142913 29 1 0 -0.024998 -1.817668 2.761953 30 1 0 -0.993318 -2.919536 1.745499 31 1 0 -1.760765 -2.049188 3.102749 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5108702 0.2812355 0.2614999 Standard basis: def2TZVPP (5D, 7F) There are 884 symmetry adapted cartesian basis functions of A symmetry. There are 775 symmetry adapted basis functions of A symmetry. 775 basis functions, 1192 primitive gaussians, 884 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1962.9082953153 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36747 LenP2D= 76743. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 775 RedAO= T EigKep= 5.73D-06 NBF= 775 NBsUse= 775 1.00D-06 EigRej= -1.00D+00 NBFU= 775 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999943 -0.010052 0.001202 0.003338 Ang= -1.22 deg. ExpMin= 4.40D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 75. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 18302700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 493. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1606 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1783. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1473 727. EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.01880 SCF Done: E(RMN15L) = -2135.88458702 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36747 LenP2D= 76743. LDataN: DoStor=T MaxTD1=10 Len= 848 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.000452618 0.000603827 -0.000062650 2 16 0.000298419 0.000387421 0.000357641 3 16 0.000070348 -0.000225431 -0.000454750 4 16 -0.000250493 0.000344920 0.000509928 5 16 0.000222968 -0.000409278 -0.000005134 6 8 -0.000501505 -0.000162439 -0.000072792 7 6 0.000461117 -0.001371960 -0.000122143 8 6 -0.000034614 -0.000286506 -0.001290687 9 6 0.000400550 -0.003082083 0.000989674 10 6 -0.001557678 0.002979839 -0.000784639 11 6 0.000927623 0.001231517 -0.000501005 12 6 -0.001405740 -0.000072365 0.002156454 13 6 -0.000800922 0.002242564 0.000882686 14 6 0.001526307 0.001572488 -0.001551971 15 6 0.002741727 -0.001814538 -0.000760412 16 6 0.000574530 -0.001980714 0.002001920 17 1 -0.000024359 0.000173896 -0.000133199 18 1 -0.000013044 -0.000121300 -0.000160127 19 1 0.000191454 -0.000198113 -0.000686072 20 1 0.000113224 -0.000177361 -0.000261900 21 1 0.000047260 -0.000553017 -0.000196327 22 1 0.000142199 -0.000052766 0.000097089 23 1 -0.000280346 -0.000040993 0.000199858 24 1 -0.000436572 -0.000036206 0.000118273 25 1 -0.000497862 -0.000196553 0.000205691 26 1 -0.000493076 0.000187021 -0.000057197 27 1 -0.000131503 0.000083871 0.000086425 28 1 -0.000707790 0.000172403 0.000074106 29 1 -0.000354057 0.000165427 -0.000342321 30 1 -0.000050259 0.000225646 -0.000017465 31 1 -0.000630525 0.000410780 -0.000218953 ------------------------------------------------------------------- Cartesian Forces: Max 0.003082083 RMS 0.000896251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002009908 RMS 0.000362627 Search for a local minimum. Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -1.26D-04 DEPred=-1.15D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 1.7686D+00 6.7065D-01 Trust test= 1.10D+00 RLast= 2.24D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00289 0.00357 0.00593 0.00802 0.00841 Eigenvalues --- 0.00889 0.01100 0.02008 0.02050 0.02714 Eigenvalues --- 0.02862 0.03054 0.03978 0.04091 0.04393 Eigenvalues --- 0.04665 0.04788 0.05022 0.05400 0.05786 Eigenvalues --- 0.05812 0.05820 0.05841 0.05853 0.05880 Eigenvalues --- 0.05912 0.05962 0.05984 0.06059 0.06136 Eigenvalues --- 0.06441 0.08069 0.08576 0.09142 0.09837 Eigenvalues --- 0.13216 0.15904 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16004 0.16015 0.16027 0.16082 0.16299 Eigenvalues --- 0.16715 0.17004 0.18838 0.19390 0.21829 Eigenvalues --- 0.22003 0.22141 0.22960 0.23098 0.25185 Eigenvalues --- 0.30810 0.31737 0.32513 0.32823 0.33079 Eigenvalues --- 0.33362 0.33745 0.34165 0.36009 0.37966 Eigenvalues --- 0.40523 0.48309 0.51651 0.57464 0.57556 Eigenvalues --- 0.57635 0.57657 0.57700 0.57770 0.57773 Eigenvalues --- 0.57807 0.57876 0.57930 0.57971 0.58004 Eigenvalues --- 0.58206 0.58558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.38845576D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.67230 -1.29628 -0.25818 1.10210 -0.59086 RFO-DIIS coefs: -0.41430 0.48307 0.07847 0.22368 Iteration 1 RMS(Cart)= 0.03965477 RMS(Int)= 0.00164422 Iteration 2 RMS(Cart)= 0.00128856 RMS(Int)= 0.00123287 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00123287 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31178 0.00040 -0.00084 0.00082 -0.00013 4.31166 R2 4.28686 0.00028 -0.00302 0.00323 0.00008 4.28694 R3 3.22498 0.00010 -0.00120 -0.00053 -0.00174 3.22324 R4 4.40990 -0.00010 0.02320 0.00296 0.02722 4.43712 R5 4.38725 0.00009 -0.00795 0.00108 -0.00521 4.38204 R6 4.47055 0.00019 -0.01233 -0.00431 -0.01504 4.45551 R7 4.43279 0.00010 -0.00849 -0.00175 -0.00897 4.42381 R8 4.42322 -0.00007 0.02294 0.00230 0.02665 4.44987 R9 4.02047 -0.00019 0.00577 -0.00177 0.00413 4.02460 R10 3.78196 -0.00041 -0.00465 0.00103 -0.00357 3.77839 R11 4.02695 0.00002 0.00647 -0.00361 0.00292 4.02987 R12 2.74192 -0.00114 0.00377 -0.00191 -0.00025 2.74167 R13 2.70054 0.00021 -0.00303 -0.00169 -0.00650 2.69404 R14 2.85077 -0.00174 -0.00319 -0.00249 -0.00568 2.84509 R15 2.72763 -0.00053 0.00010 -0.00137 -0.00490 2.72273 R16 2.84095 -0.00157 -0.00184 -0.00144 -0.00328 2.83767 R17 2.69979 0.00100 0.00344 0.00146 0.00319 2.70298 R18 2.83879 -0.00160 -0.00240 -0.00193 -0.00432 2.83447 R19 2.73537 -0.00087 0.00069 -0.00119 -0.00264 2.73273 R20 2.84221 -0.00201 -0.00380 -0.00152 -0.00532 2.83689 R21 2.83904 -0.00166 -0.00284 -0.00248 -0.00532 2.83372 R22 2.07610 -0.00015 -0.00002 -0.00042 -0.00043 2.07567 R23 2.08590 -0.00014 -0.00015 -0.00055 -0.00071 2.08520 R24 2.08259 0.00053 0.00147 -0.00009 0.00137 2.08397 R25 2.07542 0.00016 0.00136 -0.00037 0.00099 2.07641 R26 2.08265 0.00040 0.00131 -0.00013 0.00118 2.08383 R27 2.07643 0.00011 0.00127 -0.00051 0.00075 2.07718 R28 2.07995 0.00020 0.00129 -0.00047 0.00082 2.08077 R29 2.07598 -0.00020 0.00042 -0.00057 -0.00015 2.07583 R30 2.08154 0.00043 0.00123 -0.00007 0.00116 2.08270 R31 2.07804 0.00009 0.00113 -0.00030 0.00083 2.07887 R32 2.07929 0.00007 0.00096 -0.00066 0.00029 2.07959 R33 2.08211 0.00056 0.00183 0.00007 0.00190 2.08401 R34 2.07787 -0.00014 0.00024 -0.00043 -0.00020 2.07768 R35 2.07824 0.00016 0.00134 -0.00058 0.00076 2.07899 R36 2.08226 0.00054 0.00152 0.00009 0.00161 2.08387 A1 1.59327 -0.00000 0.00405 -0.00028 0.00454 1.59780 A2 1.89389 0.00007 -0.00282 0.00008 -0.00155 1.89234 A3 1.73105 0.00036 0.02159 0.00186 0.02084 1.75189 A4 2.36116 0.00009 0.02017 0.00114 0.02163 2.38279 A5 2.49385 0.00017 -0.02546 0.00074 -0.02306 2.47079 A6 1.89497 -0.00005 -0.03041 -0.00040 -0.03251 1.86246 A7 1.49191 0.00016 -0.00187 0.00123 -0.00526 1.48665 A8 1.91852 0.00005 -0.00609 0.00032 -0.00494 1.91358 A9 1.58120 0.00023 -0.01430 -0.00021 -0.01718 1.56402 A10 1.50823 0.00016 0.01269 0.00040 0.01003 1.51825 A11 2.03966 -0.00007 0.02557 0.00033 0.02489 2.06455 A12 2.54622 0.00013 -0.00439 0.00013 0.00156 2.54778 A13 2.16026 0.00023 -0.03056 -0.00126 -0.03289 2.12737 A14 2.52383 -0.00052 -0.00679 -0.00154 -0.00345 2.52038 A15 1.99309 -0.00021 -0.02041 -0.00127 -0.02222 1.97087 A16 1.48786 -0.00022 0.00106 -0.00128 -0.00345 1.48442 A17 1.57427 -0.00018 0.03111 0.00017 0.02882 1.60309 A18 2.16885 -0.00034 0.03522 0.00055 0.03683 2.20568 A19 1.03859 -0.00030 -0.00086 -0.00036 -0.00256 1.03603 A20 1.04160 -0.00021 -0.00231 -0.00062 -0.00407 1.03754 A21 1.04485 -0.00003 0.00234 -0.00005 0.00096 1.04580 A22 1.04733 -0.00007 -0.00180 -0.00100 -0.00387 1.04346 A23 1.03417 -0.00002 -0.00063 0.00005 -0.00164 1.03253 A24 1.89378 0.00010 0.00100 0.00073 0.00129 1.89507 A25 1.73359 -0.00000 0.00128 0.00120 0.00265 1.73624 A26 1.74826 0.00032 0.00145 0.00116 0.00311 1.75136 A27 1.95915 -0.00020 -0.00422 0.00036 -0.00417 1.95498 A28 2.10454 -0.00014 0.01592 0.00068 0.01628 2.12081 A29 1.88667 0.00031 0.00047 0.00049 0.00101 1.88768 A30 2.21871 -0.00021 -0.00636 0.00159 -0.00530 2.21341 A31 2.17742 -0.00011 0.00571 -0.00207 0.00451 2.18193 A32 2.21163 -0.00022 -0.00985 -0.00325 -0.01361 2.19802 A33 1.87407 0.00016 -0.00047 0.00032 -0.00000 1.87407 A34 2.19240 0.00009 0.00073 0.00083 0.00173 2.19413 A35 2.20525 -0.00023 0.00001 -0.00038 -0.00069 2.20456 A36 2.10475 -0.00006 0.00034 -0.00110 -0.00129 2.10346 A37 1.89144 -0.00024 -0.00140 -0.00038 -0.00130 1.89014 A38 2.20722 0.00032 0.00469 0.00066 0.00468 2.21190 A39 2.18224 -0.00008 -0.00316 -0.00017 -0.00313 2.17912 A40 2.09845 -0.00009 0.01058 -0.00208 0.00773 2.10618 A41 1.88473 -0.00007 0.00001 -0.00066 -0.00078 1.88395 A42 2.20107 -0.00011 -0.00071 -0.00106 -0.00118 2.19989 A43 2.19731 0.00018 -0.00069 0.00169 0.00200 2.19931 A44 2.19807 -0.00014 0.00376 0.00103 0.00469 2.20276 A45 1.88631 -0.00015 0.00037 0.00033 0.00050 1.88681 A46 2.17977 0.00059 0.01621 -0.00118 0.01473 2.19449 A47 2.21299 -0.00044 -0.01635 0.00082 -0.01482 2.19817 A48 1.93925 0.00005 0.00101 0.00066 0.00167 1.94092 A49 1.94059 0.00013 0.00389 -0.00132 0.00256 1.94316 A50 1.91829 0.00056 0.00143 0.00027 0.00169 1.91998 A51 1.88151 -0.00013 -0.00299 0.00149 -0.00150 1.88001 A52 1.89907 -0.00040 -0.00470 -0.00042 -0.00512 1.89396 A53 1.88358 -0.00024 0.00113 -0.00068 0.00043 1.88400 A54 1.94130 0.00015 0.00002 0.00024 0.00027 1.94157 A55 1.90736 0.00057 0.00591 0.00132 0.00723 1.91459 A56 1.94743 -0.00004 -0.00078 -0.00067 -0.00144 1.94599 A57 1.88781 -0.00037 -0.00197 -0.00058 -0.00256 1.88524 A58 1.88824 -0.00010 -0.00226 0.00009 -0.00216 1.88608 A59 1.89005 -0.00024 -0.00112 -0.00043 -0.00155 1.88850 A60 1.93002 0.00014 0.00283 0.00037 0.00320 1.93321 A61 1.94296 0.00047 0.00324 0.00021 0.00346 1.94642 A62 1.91906 0.00033 -0.00111 0.00067 -0.00044 1.91861 A63 1.89168 -0.00024 -0.00022 -0.00038 -0.00059 1.89109 A64 1.88690 -0.00038 -0.00340 -0.00077 -0.00418 1.88273 A65 1.89182 -0.00037 -0.00163 -0.00016 -0.00179 1.89003 A66 1.93429 0.00047 0.00235 0.00178 0.00413 1.93842 A67 1.93082 0.00005 0.00332 -0.00081 0.00251 1.93333 A68 1.92688 0.00053 0.00054 0.00107 0.00162 1.92849 A69 1.89088 -0.00021 -0.00039 -0.00041 -0.00081 1.89008 A70 1.89092 -0.00055 -0.00398 -0.00116 -0.00512 1.88580 A71 1.88874 -0.00033 -0.00216 -0.00055 -0.00271 1.88602 A72 1.93340 0.00056 0.00657 -0.00001 0.00656 1.93996 A73 1.95431 0.00001 0.00021 -0.00047 -0.00026 1.95405 A74 1.89988 0.00036 0.00120 0.00041 0.00161 1.90149 A75 1.89326 -0.00023 -0.00247 0.00120 -0.00127 1.89199 A76 1.88957 -0.00036 0.00107 -0.00117 -0.00010 1.88948 A77 1.89193 -0.00040 -0.00689 -0.00000 -0.00689 1.88504 D1 -0.45763 0.00017 0.01378 0.00119 0.01416 -0.44348 D2 1.48891 0.00023 0.00832 0.00144 0.01032 1.49923 D3 -2.04260 -0.00007 0.02710 0.00140 0.03027 -2.01233 D4 -1.96218 -0.00005 -0.01019 0.00095 -0.00420 -1.96639 D5 -2.92116 0.00006 -0.00947 -0.00022 -0.01500 -2.93616 D6 -3.10684 0.00004 0.02989 0.00151 0.02963 -3.07720 D7 -2.61802 -0.00006 0.04476 0.00247 0.04741 -2.57060 D8 -0.09473 -0.00004 -0.01234 0.00018 -0.01109 -0.10583 D9 -2.01878 -0.00012 -0.00988 0.00016 -0.01042 -2.02920 D10 1.63661 0.00033 0.00890 0.00203 0.00934 1.64595 D11 2.26666 0.00005 0.00788 0.00133 0.01008 2.27674 D12 2.60869 0.00015 -0.01773 0.00138 -0.01366 2.59503 D13 2.12117 -0.00000 -0.06777 -0.00104 -0.06891 2.05226 D14 1.39618 0.00014 -0.01159 0.00152 -0.01352 1.38266 D15 0.90394 0.00009 0.05479 -0.00116 0.05376 0.95770 D16 -0.69130 0.00006 0.05460 -0.00087 0.05199 -0.63931 D17 -2.90934 0.00011 0.09390 0.00050 0.09512 -2.81422 D18 -2.80696 0.00020 0.01014 -0.00153 0.00866 -2.79830 D19 2.75775 -0.00017 0.00668 -0.00267 0.00424 2.76199 D20 1.98857 0.00008 0.06830 0.00211 0.06685 2.05542 D21 0.44906 -0.00007 0.04831 0.00221 0.05174 0.50079 D22 -1.47522 -0.00018 0.05191 0.00180 0.05490 -1.42032 D23 -2.78669 -0.00008 0.00030 0.00070 0.00145 -2.78524 D24 2.76665 0.00014 0.00187 0.00084 0.00309 2.76974 D25 -2.40904 0.00021 0.06932 0.00312 0.07648 -2.33256 D26 1.51216 0.00005 0.05317 0.00157 0.05290 1.56506 D27 -0.40683 0.00011 0.05652 0.00182 0.05787 -0.34896 D28 2.79420 0.00020 0.00728 0.00079 0.00774 2.80193 D29 -2.76262 0.00035 0.00295 -0.00007 0.00226 -2.76036 D30 -1.19912 -0.00008 0.04116 0.00032 0.03971 -1.15941 D31 2.94481 -0.00015 0.08860 0.00156 0.09022 3.03503 D32 0.71447 -0.00008 0.04123 0.00041 0.04366 0.75813 D33 -2.76841 -0.00048 -0.00108 -0.00195 -0.00295 -2.77136 D34 2.77670 -0.00021 -0.00034 -0.00120 -0.00148 2.77522 D35 -0.13569 -0.00031 0.02832 0.00305 0.03069 -0.10499 D36 -1.68072 -0.00039 0.02151 0.00244 0.02550 -1.65522 D37 1.77303 -0.00017 0.03043 0.00408 0.03096 1.80399 D38 -2.75899 -0.00033 -0.02013 0.00160 -0.01821 -2.77719 D39 2.79476 -0.00018 -0.02256 0.00143 -0.01994 2.77482 D40 0.89866 -0.00026 -0.01037 -0.00272 -0.01285 0.88582 D41 -0.87677 0.00007 0.00002 0.00218 0.00216 -0.87461 D42 0.63651 -0.00002 0.00923 -0.00205 0.00634 0.64285 D43 0.04037 0.00018 0.00631 -0.00156 0.00484 0.04521 D44 3.02784 0.00031 0.00846 0.00349 0.01184 3.03968 D45 -3.13012 0.00005 0.01600 -0.00115 0.01530 -3.11482 D46 -0.14265 0.00018 0.01816 0.00390 0.02230 -0.12035 D47 -0.01183 -0.00020 0.00003 0.00082 0.00083 -0.01100 D48 -3.06145 -0.00011 -0.00438 0.00109 -0.00290 -3.06436 D49 -3.12538 -0.00007 -0.00966 0.00034 -0.00919 -3.13457 D50 0.10819 0.00002 -0.01407 0.00062 -0.01293 0.09526 D51 1.45425 0.00003 -0.06688 0.00181 -0.06466 1.38959 D52 -0.64148 0.00008 -0.06638 0.00037 -0.06561 -0.70709 D53 -2.72596 -0.00007 -0.07115 0.00189 -0.06888 -2.79484 D54 -0.09896 -0.00002 -0.05981 0.00076 -0.05930 -0.15826 D55 -2.19469 0.00003 -0.05932 -0.00068 -0.06025 -2.25493 D56 2.00402 -0.00012 -0.06409 0.00084 -0.06352 1.94050 D57 3.00920 -0.00016 -0.04842 0.00130 -0.04726 2.96194 D58 0.91347 -0.00011 -0.04792 -0.00014 -0.04820 0.86527 D59 -1.17101 -0.00026 -0.05270 0.00137 -0.05147 -1.22248 D60 -0.05389 -0.00007 -0.01018 0.00176 -0.00857 -0.06246 D61 -3.12551 0.00000 -0.01231 0.00001 -0.01244 -3.13795 D62 -3.03991 -0.00023 -0.01248 -0.00347 -0.01590 -3.05580 D63 0.17166 -0.00016 -0.01461 -0.00522 -0.01976 0.15190 D64 -0.99179 -0.00015 -0.02504 -0.00353 -0.02855 -1.02034 D65 -3.07491 -0.00015 -0.02641 -0.00381 -0.03020 -3.10511 D66 1.11854 -0.00020 -0.02841 -0.00372 -0.03211 1.08643 D67 0.64651 -0.00013 -0.01620 -0.00385 -0.01994 0.62657 D68 -1.43661 -0.00013 -0.01756 -0.00413 -0.02159 -1.45820 D69 2.75684 -0.00018 -0.01956 -0.00404 -0.02350 2.73334 D70 -2.67800 0.00006 -0.01364 0.00223 -0.01153 -2.68953 D71 1.52206 0.00006 -0.01500 0.00196 -0.01318 1.50889 D72 -0.56767 0.00001 -0.01701 0.00205 -0.01509 -0.58276 D73 0.04687 -0.00005 0.01027 -0.00128 0.00915 0.05602 D74 -3.08192 0.00007 -0.01335 0.00069 -0.01234 -3.09426 D75 3.11973 -0.00010 0.01271 0.00048 0.01331 3.13305 D76 -0.00905 0.00002 -0.01091 0.00244 -0.00818 -0.01723 D77 0.81755 -0.00008 -0.04467 0.00100 -0.04366 0.77390 D78 -1.28640 -0.00019 -0.04851 0.00108 -0.04740 -1.33380 D79 2.89998 -0.00025 -0.04783 0.00070 -0.04711 2.85288 D80 2.34088 0.00010 -0.04076 0.00316 -0.03761 2.30327 D81 0.23693 -0.00000 -0.04459 0.00325 -0.04136 0.19557 D82 -1.85987 -0.00007 -0.04392 0.00287 -0.04106 -1.90093 D83 -0.71958 0.00018 -0.04336 0.00114 -0.04223 -0.76182 D84 -2.82353 0.00008 -0.04720 0.00122 -0.04598 -2.86951 D85 1.36285 0.00001 -0.04653 0.00084 -0.04569 1.31716 D86 -0.02161 0.00016 -0.00640 0.00028 -0.00615 -0.02776 D87 3.02577 0.00013 -0.00051 -0.00013 -0.00041 3.02536 D88 3.10721 0.00003 0.01664 -0.00171 0.01531 3.12251 D89 -0.12860 0.00001 0.02252 -0.00212 0.02104 -0.10755 D90 1.06564 0.00022 -0.00419 0.00655 0.00241 1.06804 D91 -1.03211 0.00015 -0.00746 0.00643 -0.00098 -1.03309 D92 -3.12234 0.00019 -0.00724 0.00695 -0.00025 -3.12260 D93 2.64542 -0.00002 0.00005 0.00261 0.00270 2.64812 D94 0.54767 -0.00009 -0.00321 0.00249 -0.00068 0.54699 D95 -1.54256 -0.00005 -0.00300 0.00301 0.00004 -1.54252 D96 -0.48114 0.00013 -0.02742 0.00494 -0.02255 -0.50369 D97 -2.57888 0.00005 -0.03068 0.00483 -0.02593 -2.60482 D98 1.61407 0.00009 -0.03046 0.00534 -0.02521 1.58886 D99 1.06236 0.00032 0.09124 0.00201 0.09302 1.15538 D100 -1.05361 0.00020 0.08965 0.00080 0.09020 -0.96341 D101 3.13811 0.00045 0.09729 0.00083 0.09788 -3.04720 D102 -0.54692 0.00004 0.07274 0.00126 0.07410 -0.47282 D103 -2.66289 -0.00008 0.07114 0.00005 0.07129 -2.59160 D104 1.52883 0.00016 0.07879 0.00008 0.07896 1.60780 D105 2.70392 0.00011 0.06673 0.00164 0.06850 2.77243 D106 0.58795 -0.00000 0.06513 0.00043 0.06569 0.65364 D107 -1.50351 0.00024 0.07277 0.00046 0.07337 -1.43015 Item Value Threshold Converged? Maximum Force 0.002010 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.197276 0.001800 NO RMS Displacement 0.039900 0.001200 NO Predicted change in Energy=-4.260871D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.077347 -2.040675 10.779134 2 16 0 1.821210 0.102593 10.536437 3 16 0 3.864414 0.183256 11.131867 4 16 0 4.583189 -1.336148 10.049032 5 16 0 3.179823 -2.861467 10.550619 6 8 0 0.551966 -2.249955 12.388319 7 6 0 0.636137 -2.591332 8.539645 8 6 0 0.388011 -3.751868 9.374211 9 6 0 -0.735625 -3.440797 10.220736 10 6 0 -1.120923 -2.085318 9.975508 11 6 0 -0.283172 -1.568770 8.916005 12 6 0 1.690399 -2.455503 7.473446 13 6 0 1.047810 -5.092973 9.229311 14 6 0 -1.354563 -4.334279 11.254377 15 6 0 -2.210869 -1.334782 10.684289 16 6 0 -0.434515 -0.236624 8.244362 17 1 0 2.386425 -3.305008 7.492409 18 1 0 2.281768 -1.533791 7.608743 19 1 0 1.217218 -2.412602 6.478257 20 1 0 2.096605 -4.989186 8.918524 21 1 0 0.521733 -5.685068 8.462078 22 1 0 1.026058 -5.656629 10.172737 23 1 0 -1.497185 -3.793532 12.202881 24 1 0 -0.730514 -5.216885 11.449900 25 1 0 -2.342984 -4.679020 10.909641 26 1 0 -2.000802 -0.255070 10.701416 27 1 0 -2.312903 -1.683348 11.723098 28 1 0 -3.177759 -1.486729 10.176130 29 1 0 0.504096 0.074134 7.763477 30 1 0 -0.738745 0.548755 8.952154 31 1 0 -1.212152 -0.314177 7.466355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.281630 0.000000 3 S 3.583021 2.129725 0.000000 4 S 3.649704 3.152153 1.999439 0.000000 5 S 2.268551 3.260627 3.174406 2.132516 0.000000 6 O 1.705667 3.251912 4.297849 4.749533 3.264464 7 C 2.348021 3.556517 4.983947 4.408283 3.253817 8 C 2.318874 4.273372 5.537142 4.887802 3.157684 9 C 2.357756 4.380945 5.926574 5.722657 3.971797 10 C 2.340982 3.709143 5.597962 5.753568 4.407899 11 C 2.354772 3.138101 5.018178 5.001932 4.041702 12 C 3.387549 3.992854 5.007338 4.031728 3.442700 13 C 3.423353 5.413006 6.276270 5.223464 3.357224 14 C 3.376486 5.503345 6.903684 6.760069 4.819243 15 C 3.364467 4.283172 6.278043 6.823691 5.604301 16 C 3.459103 3.233724 5.195650 5.444551 5.027132 17 H 3.756965 4.604055 5.253388 3.903652 3.190432 18 H 3.429131 3.385448 4.226751 3.360150 3.350203 19 H 4.319193 4.812466 5.949975 5.023837 4.542843 20 H 3.632420 5.349739 5.897304 4.561341 2.892107 21 H 4.354199 6.283998 7.262129 6.158486 4.404562 22 H 3.666807 5.825220 6.563571 5.597771 3.548863 23 H 3.424584 5.382246 6.760818 6.902807 5.047090 24 H 3.715723 5.970140 7.097608 6.727406 4.652681 25 H 4.321638 6.351663 7.888150 7.738689 5.825272 26 H 3.559413 3.842253 5.897302 6.703973 5.801285 27 H 3.537307 4.657106 6.480201 7.104866 5.738703 28 H 4.333173 5.257894 7.300307 7.763448 6.515289 29 H 3.727629 3.070000 4.759169 4.883815 4.852362 30 H 3.652559 3.043415 5.106252 5.751432 5.435059 31 H 4.381450 4.335941 6.281317 6.426556 5.940607 6 7 8 9 10 6 O 0.000000 7 C 3.864701 0.000000 8 C 3.371568 1.450831 0.000000 9 C 2.788262 2.330104 1.440808 0.000000 10 C 2.940632 2.324868 2.327193 1.430354 0.000000 11 C 3.635716 1.425626 2.329454 2.326267 1.446096 12 C 5.049184 1.505556 2.643801 3.795260 3.781651 13 C 4.278778 2.627417 1.501630 2.625500 3.782354 14 C 3.043860 3.790847 2.628838 1.499936 2.597676 15 C 3.372613 3.779399 3.783224 2.612762 1.501218 16 C 4.711585 2.603486 3.782863 3.776698 2.624061 17 H 5.333696 2.160913 2.781101 4.148422 4.467092 18 H 5.133172 2.166351 3.409261 4.423103 4.181395 19 H 5.949609 2.149167 3.296630 4.344759 4.219571 20 H 4.682817 2.833059 2.158217 3.480631 4.461183 21 H 5.216923 3.096822 2.141758 3.116180 4.236389 22 H 4.091332 3.495007 2.161681 2.831209 4.171653 23 H 2.572165 4.406318 3.399569 2.152509 2.832094 24 H 3.365719 4.151006 2.775943 2.159945 3.483241 25 H 4.058027 4.341714 3.267336 2.142753 3.015515 26 H 3.652647 4.133379 4.437961 3.461297 2.156603 27 H 2.995168 4.433469 4.134124 2.798843 2.153246 28 H 4.403083 4.294651 4.299842 3.128000 2.151542 29 H 5.176180 2.779313 4.152858 4.464276 3.492420 30 H 4.615836 3.452623 4.465766 4.186386 2.851605 31 H 5.575399 3.123069 4.244780 4.193977 3.072640 11 12 13 14 15 11 C 0.000000 12 C 2.600434 0.000000 13 C 3.780169 3.232991 0.000000 14 C 3.776758 5.205481 3.232321 0.000000 15 C 2.626326 5.175463 5.182658 3.171001 0.000000 16 C 1.499542 3.167490 5.172189 5.166959 3.211639 17 H 3.488251 1.098395 2.829406 5.404331 5.933380 18 H 2.879076 1.103438 4.100813 5.861423 5.448153 19 H 2.984265 1.102787 3.844657 5.754843 5.532104 20 H 4.166844 2.944963 1.098787 4.218492 5.918355 21 H 4.218747 3.573970 1.102715 3.625196 5.597349 22 H 4.472589 4.239662 1.099197 2.930172 5.423813 23 H 4.150535 5.858205 4.124034 1.101094 2.976730 24 H 4.464245 5.412785 2.847597 1.098480 4.224730 25 H 4.229782 5.746272 3.806882 1.102119 3.354425 26 H 2.804238 5.374631 5.904780 4.166934 1.100090 27 H 3.465935 5.889159 5.398047 2.857543 1.100471 28 H 3.158050 5.651724 5.635325 3.548972 1.102810 29 H 2.155747 2.809002 5.398452 5.922423 4.229328 30 H 2.166279 4.136772 5.924330 5.433552 2.952143 31 H 2.130375 3.606956 5.572462 5.525452 3.520535 16 17 18 19 20 16 C 0.000000 17 H 4.235341 0.000000 18 H 3.076499 1.778116 0.000000 19 H 3.253033 1.786599 1.784257 0.000000 20 H 5.426593 2.225816 3.699942 3.656092 0.000000 21 H 5.536005 3.175220 4.589009 3.889509 1.781240 22 H 5.935349 3.816397 5.014845 4.920309 1.778933 23 H 5.426854 6.124510 6.363413 6.484309 5.013174 24 H 5.930101 5.388165 6.115024 6.031161 3.801620 25 H 5.520947 5.994388 6.494361 6.119546 4.875521 26 H 2.913883 6.232785 5.435086 5.731114 6.509939 27 H 4.209865 6.527802 6.169383 6.364112 6.183685 28 H 3.580487 6.439615 6.033252 5.817846 6.455052 29 H 1.099459 3.877530 2.401975 2.888630 5.432074 30 H 1.100157 5.171946 3.907077 4.326151 6.221666 31 H 1.102737 4.679263 3.703405 3.358804 5.908670 21 22 23 24 25 21 H 0.000000 22 H 1.783678 0.000000 23 H 4.652692 3.736224 0.000000 24 H 3.273286 2.215867 1.783451 0.000000 25 H 3.899910 3.584577 1.780993 1.783603 0.000000 26 H 6.392393 6.214356 3.876691 5.176241 4.442047 27 H 5.889242 5.416571 2.312675 3.881299 3.104299 28 H 5.852372 5.921161 3.500483 4.639564 3.380178 29 H 5.801444 6.238479 6.218703 6.565734 6.371552 30 H 6.378834 6.565907 5.477035 6.283423 5.808181 31 H 5.730994 6.393425 5.884032 6.335389 5.673346 26 27 28 29 30 26 H 0.000000 27 H 1.783597 0.000000 28 H 1.782733 1.783184 0.000000 29 H 3.874839 5.167478 4.670465 0.000000 30 H 2.301921 3.890808 3.404424 1.784060 0.000000 31 H 3.330328 4.605013 3.547023 1.784538 1.782236 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.174714 -0.098020 -0.477687 2 16 0 1.388631 -1.630991 0.164019 3 16 0 3.309852 -0.930905 -0.431399 4 16 0 3.237022 0.917037 0.328575 5 16 0 1.358880 1.573191 -0.439323 6 8 0 -0.623018 -0.427827 -2.089999 7 6 0 -0.966314 0.601862 1.619153 8 6 0 -1.623064 1.372100 0.579766 9 6 0 -2.445125 0.461693 -0.176080 10 6 0 -2.235491 -0.859238 0.330979 11 6 0 -1.335652 -0.765762 1.459139 12 6 0 -0.032984 1.126488 2.677624 13 6 0 -1.606613 2.868418 0.454653 14 6 0 -3.309157 0.800453 -1.354425 15 6 0 -2.850553 -2.119254 -0.205409 16 6 0 -0.955118 -1.888855 2.377007 17 1 0 0.236381 2.173970 2.486069 18 1 0 0.901501 0.540888 2.714883 19 1 0 -0.512934 1.063889 3.668517 20 1 0 -0.637935 3.283329 0.765851 21 1 0 -2.387407 3.303974 1.100123 22 1 0 -1.798055 3.188299 -0.579398 23 1 0 -3.140896 0.090271 -2.178888 24 1 0 -3.106220 1.814558 -1.724651 25 1 0 -4.372288 0.742467 -1.069723 26 1 0 -2.201704 -2.987355 -0.016742 27 1 0 -3.016433 -2.041339 -1.290512 28 1 0 -3.824124 -2.309208 0.276532 29 1 0 -0.010251 -1.673886 2.896452 30 1 0 -0.846152 -2.841722 1.838011 31 1 0 -1.745526 -2.014788 3.135574 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5087347 0.2813543 0.2619733 Standard basis: def2TZVPP (5D, 7F) There are 884 symmetry adapted cartesian basis functions of A symmetry. There are 775 symmetry adapted basis functions of A symmetry. 775 basis functions, 1192 primitive gaussians, 884 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1962.6389593872 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36758 LenP2D= 76767. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 775 RedAO= T EigKep= 5.68D-06 NBF= 775 NBsUse= 775 1.00D-06 EigRej= -1.00D+00 NBFU= 775 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 0.014919 -0.000072 -0.005049 Ang= 1.80 deg. ExpMin= 4.40D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 75. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 18645147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1961. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1357 349. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1961. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1619 321. Error on total polarization charges = 0.01882 SCF Done: E(RMN15L) = -2135.88454465 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36758 LenP2D= 76767. LDataN: DoStor=T MaxTD1=10 Len= 848 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.000042053 0.000735299 -0.001089436 2 16 0.000854593 -0.000215363 -0.000621687 3 16 0.000005283 0.000049764 0.000015996 4 16 -0.000035245 -0.000277788 0.000260163 5 16 0.000205718 0.000276559 -0.000146401 6 8 -0.000570712 0.000234012 -0.000283833 7 6 0.001023729 -0.000182164 -0.000481619 8 6 0.000551803 -0.001050537 -0.000330052 9 6 -0.000896624 -0.001476983 0.001195258 10 6 -0.001348571 0.000650730 0.000419042 11 6 0.000132898 0.000600822 -0.000226582 12 6 -0.000378839 0.000177877 0.000591891 13 6 -0.000032099 0.000524254 0.000354108 14 6 0.000397752 0.000416461 -0.000447652 15 6 0.000869760 -0.000527473 0.000067379 16 6 0.000433410 -0.000399941 0.000551628 17 1 0.000060157 0.000138988 0.000031413 18 1 -0.000260324 0.000188024 0.000219386 19 1 0.000154840 0.000061706 -0.000209076 20 1 -0.000105314 -0.000066648 -0.000093667 21 1 0.000052398 -0.000150263 -0.000032054 22 1 0.000037932 0.000053777 -0.000107577 23 1 -0.000087920 0.000023884 0.000003594 24 1 -0.000189833 0.000066086 0.000068593 25 1 -0.000130420 -0.000043472 0.000045454 26 1 -0.000203509 -0.000031017 -0.000080555 27 1 -0.000033964 0.000026659 -0.000002289 28 1 -0.000250145 0.000002658 0.000105546 29 1 -0.000077131 0.000048097 0.000140214 30 1 0.000063909 0.000054821 0.000035742 31 1 -0.000201481 0.000091169 0.000047071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476983 RMS 0.000433592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000782671 RMS 0.000240656 Search for a local minimum. Step number 13 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= 4.24D-05 DEPred=-4.26D-04 R=-9.94D-02 Trust test=-9.94D-02 RLast= 4.35D-01 DXMaxT set to 5.26D-01 ITU= -1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00115 0.00248 0.00595 0.00808 0.00844 Eigenvalues --- 0.00888 0.01065 0.01990 0.02058 0.02714 Eigenvalues --- 0.02890 0.02938 0.03959 0.04294 0.04481 Eigenvalues --- 0.04547 0.04795 0.05114 0.05264 0.05747 Eigenvalues --- 0.05776 0.05791 0.05820 0.05830 0.05861 Eigenvalues --- 0.05898 0.05953 0.06002 0.06023 0.06083 Eigenvalues --- 0.07171 0.08254 0.08640 0.09699 0.09791 Eigenvalues --- 0.13264 0.15526 0.15964 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16004 0.16040 0.16105 0.16156 Eigenvalues --- 0.16751 0.16785 0.18464 0.20766 0.21821 Eigenvalues --- 0.22085 0.22472 0.22972 0.23387 0.25404 Eigenvalues --- 0.30733 0.31664 0.32553 0.32792 0.33051 Eigenvalues --- 0.33376 0.34012 0.34235 0.36602 0.37933 Eigenvalues --- 0.38242 0.42524 0.51636 0.57471 0.57542 Eigenvalues --- 0.57634 0.57657 0.57699 0.57742 0.57773 Eigenvalues --- 0.57840 0.57876 0.57922 0.57967 0.57981 Eigenvalues --- 0.58079 0.58228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.46916806D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 12 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.29958 0.56080 0.00000 0.00000 0.13962 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04811811 RMS(Int)= 0.00159791 Iteration 2 RMS(Cart)= 0.00190940 RMS(Int)= 0.00033730 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00033729 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31166 0.00024 0.00215 -0.00862 -0.00641 4.30524 R2 4.28694 0.00014 0.00285 -0.01377 -0.01085 4.27609 R3 3.22324 -0.00012 0.00071 0.00157 0.00228 3.22553 R4 4.43712 -0.00072 -0.01181 -0.01973 -0.03180 4.40532 R5 4.38204 0.00003 0.00147 0.01907 0.02006 4.40210 R6 4.45551 0.00076 0.00433 0.02927 0.03322 4.48873 R7 4.42381 0.00033 0.00063 0.02310 0.02340 4.44722 R8 4.44987 -0.00065 -0.01209 -0.02945 -0.04189 4.40798 R9 4.02460 0.00006 -0.00405 0.00742 0.00337 4.02797 R10 3.77839 -0.00006 0.00330 -0.00994 -0.00674 3.77165 R11 4.02987 -0.00033 -0.00653 0.02627 0.01972 4.04959 R12 2.74167 0.00061 0.00099 -0.00851 -0.00685 2.73482 R13 2.69404 0.00039 0.00257 0.00880 0.01170 2.70574 R14 2.84509 -0.00069 0.00215 -0.00335 -0.00120 2.84389 R15 2.72273 0.00078 0.00286 -0.00373 -0.00006 2.72267 R16 2.83767 -0.00035 0.00108 -0.00372 -0.00263 2.83503 R17 2.70298 0.00041 -0.00007 -0.00308 -0.00279 2.70019 R18 2.83447 -0.00050 0.00136 -0.00350 -0.00214 2.83233 R19 2.73273 0.00051 0.00192 -0.00539 -0.00273 2.73000 R20 2.83689 -0.00050 0.00206 -0.00581 -0.00375 2.83314 R21 2.83372 -0.00055 0.00189 -0.00327 -0.00138 2.83234 R22 2.07567 -0.00007 -0.00001 0.00095 0.00094 2.07660 R23 2.08520 0.00005 0.00035 -0.00002 0.00033 2.08553 R24 2.08397 0.00012 -0.00064 0.00161 0.00097 2.08494 R25 2.07641 -0.00008 -0.00053 0.00039 -0.00013 2.07627 R26 2.08383 0.00008 -0.00049 0.00096 0.00047 2.08430 R27 2.07718 -0.00013 -0.00071 0.00230 0.00158 2.07876 R28 2.08077 0.00002 -0.00067 0.00212 0.00145 2.08222 R29 2.07583 -0.00015 -0.00024 0.00109 0.00085 2.07668 R30 2.08270 0.00012 -0.00051 0.00148 0.00097 2.08368 R31 2.07887 -0.00007 -0.00044 0.00027 -0.00016 2.07871 R32 2.07959 -0.00001 -0.00056 0.00254 0.00198 2.08157 R33 2.08401 0.00017 -0.00074 0.00106 0.00032 2.08433 R34 2.07768 -0.00011 -0.00022 0.00119 0.00097 2.07865 R35 2.07899 0.00005 -0.00060 0.00191 0.00132 2.08031 R36 2.08387 0.00010 -0.00060 0.00102 0.00042 2.08429 A1 1.59780 -0.00040 -0.00426 0.00971 0.00530 1.60310 A2 1.89234 0.00034 0.00228 -0.00737 -0.00542 1.88692 A3 1.75189 -0.00031 -0.01001 -0.00876 -0.01826 1.73363 A4 2.38279 -0.00013 -0.01028 -0.01200 -0.02221 2.36059 A5 2.47079 0.00029 0.00992 0.02285 0.03236 2.50315 A6 1.86246 0.00032 0.01363 0.03175 0.04548 1.90794 A7 1.48665 -0.00006 0.00173 0.00904 0.01162 1.49827 A8 1.91358 0.00019 0.00285 0.00140 0.00401 1.91759 A9 1.56402 -0.00001 0.00594 0.02618 0.03301 1.59703 A10 1.51825 -0.00001 -0.00437 -0.00621 -0.00949 1.50876 A11 2.06455 0.00006 -0.00991 -0.02803 -0.03762 2.02692 A12 2.54778 0.00018 -0.00113 0.00061 -0.00260 2.54518 A13 2.12737 0.00019 0.01203 0.04354 0.05596 2.18333 A14 2.52038 -0.00003 0.00184 -0.00569 -0.00533 2.51505 A15 1.97087 -0.00013 0.00943 0.01727 0.02676 1.99763 A16 1.48442 -0.00033 0.00180 -0.00200 0.00076 1.48517 A17 1.60309 -0.00044 -0.01126 -0.03549 -0.04604 1.55705 A18 2.20568 -0.00034 -0.01427 -0.04582 -0.06047 2.14521 A19 1.03603 0.00030 0.00170 -0.00294 -0.00092 1.03510 A20 1.03754 0.00028 0.00244 -0.00127 0.00141 1.03894 A21 1.04580 0.00016 0.00051 -0.00703 -0.00620 1.03960 A22 1.04346 0.00026 0.00201 0.00146 0.00372 1.04718 A23 1.03253 0.00021 0.00133 -0.00054 0.00103 1.03356 A24 1.89507 0.00017 -0.00043 -0.00082 -0.00104 1.89402 A25 1.73624 0.00000 -0.00217 0.00529 0.00321 1.73945 A26 1.75136 -0.00011 -0.00128 0.00163 0.00024 1.75160 A27 1.95498 0.00044 0.00335 -0.00601 -0.00249 1.95249 A28 2.12081 -0.00036 -0.00821 -0.01086 -0.01888 2.10193 A29 1.88768 -0.00008 -0.00037 -0.00020 -0.00058 1.88710 A30 2.21341 0.00011 0.00458 -0.00821 -0.00348 2.20993 A31 2.18193 -0.00003 -0.00436 0.00835 0.00384 2.18577 A32 2.19802 0.00005 0.00553 -0.00037 0.00535 2.20337 A33 1.87407 0.00004 -0.00005 0.00209 0.00203 1.87610 A34 2.19413 0.00021 -0.00168 0.00865 0.00692 2.20105 A35 2.20456 -0.00022 0.00141 -0.00944 -0.00796 2.19659 A36 2.10346 0.00038 0.00130 -0.00238 -0.00091 2.10255 A37 1.89014 -0.00012 0.00044 -0.00012 0.00016 1.89030 A38 2.21190 0.00031 -0.00196 0.00365 0.00191 2.21381 A39 2.17912 -0.00020 0.00143 -0.00380 -0.00243 2.17668 A40 2.10618 0.00016 -0.00525 -0.00028 -0.00530 2.10087 A41 1.88395 0.00007 -0.00003 0.00296 0.00296 1.88691 A42 2.19989 -0.00017 -0.00024 -0.00475 -0.00506 2.19483 A43 2.19931 0.00011 0.00022 0.00194 0.00195 2.20126 A44 2.20276 -0.00032 -0.00314 -0.00168 -0.00459 2.19816 A45 1.88681 0.00010 0.00017 -0.00379 -0.00366 1.88315 A46 2.19449 0.00001 -0.00678 0.00537 -0.00136 2.19313 A47 2.19817 -0.00008 0.00661 -0.00351 0.00293 2.20109 A48 1.94092 0.00016 0.00001 -0.00291 -0.00290 1.93802 A49 1.94316 -0.00066 -0.00222 0.00677 0.00454 1.94770 A50 1.91998 0.00044 -0.00022 0.00395 0.00372 1.92370 A51 1.88001 0.00017 0.00079 -0.00322 -0.00242 1.87759 A52 1.89396 -0.00013 0.00243 -0.00510 -0.00266 1.89129 A53 1.88400 0.00002 -0.00069 0.00017 -0.00054 1.88347 A54 1.94157 0.00003 -0.00031 0.00472 0.00441 1.94598 A55 1.91459 0.00018 -0.00268 0.00048 -0.00219 1.91240 A56 1.94599 0.00001 0.00090 -0.00107 -0.00017 1.94583 A57 1.88524 -0.00014 0.00026 0.00092 0.00118 1.88643 A58 1.88608 -0.00001 0.00140 -0.00390 -0.00249 1.88359 A59 1.88850 -0.00008 0.00047 -0.00130 -0.00083 1.88767 A60 1.93321 -0.00003 -0.00097 -0.00209 -0.00305 1.93016 A61 1.94642 0.00022 -0.00111 0.00317 0.00207 1.94849 A62 1.91861 0.00005 0.00019 0.00434 0.00453 1.92314 A63 1.89109 -0.00006 -0.00018 0.00068 0.00051 1.89160 A64 1.88273 -0.00008 0.00161 -0.00412 -0.00251 1.88021 A65 1.89003 -0.00011 0.00057 -0.00229 -0.00173 1.88830 A66 1.93842 0.00016 -0.00144 0.00376 0.00233 1.94075 A67 1.93333 -0.00001 -0.00122 0.00139 0.00017 1.93350 A68 1.92849 0.00021 0.00041 -0.00069 -0.00027 1.92822 A69 1.89008 -0.00004 -0.00020 0.00076 0.00057 1.89064 A70 1.88580 -0.00018 0.00159 -0.00210 -0.00050 1.88530 A71 1.88602 -0.00015 0.00095 -0.00337 -0.00242 1.88361 A72 1.93996 0.00005 -0.00210 0.00049 -0.00160 1.93836 A73 1.95405 -0.00006 -0.00044 0.00190 0.00146 1.95551 A74 1.90149 0.00010 -0.00057 0.00359 0.00302 1.90451 A75 1.89199 -0.00007 0.00055 -0.00152 -0.00097 1.89102 A76 1.88948 0.00005 -0.00028 -0.00059 -0.00086 1.88862 A77 1.88504 -0.00006 0.00295 -0.00410 -0.00115 1.88389 D1 -0.44348 -0.00014 -0.00985 0.00937 -0.00023 -0.44370 D2 1.49923 -0.00002 -0.00804 0.01327 0.00512 1.50435 D3 -2.01233 -0.00004 -0.01484 -0.01880 -0.03408 -2.04641 D4 -1.96639 0.00030 0.00050 0.00788 0.00742 -1.95897 D5 -2.93616 0.00008 0.00576 0.01552 0.02210 -2.91405 D6 -3.07720 -0.00028 -0.01474 -0.01672 -0.03135 -3.10856 D7 -2.57060 -0.00036 -0.02225 -0.03334 -0.05578 -2.62639 D8 -0.10583 0.00016 0.00760 -0.00225 0.00507 -0.10076 D9 -2.02920 -0.00007 0.00636 0.00165 0.00816 -2.02104 D10 1.64595 -0.00015 -0.00222 -0.01034 -0.01208 1.63387 D11 2.27674 0.00005 -0.00237 -0.01463 -0.01730 2.25945 D12 2.59503 0.00018 0.00662 0.01463 0.02021 2.61524 D13 2.05226 0.00028 0.02756 0.08114 0.10817 2.16043 D14 1.38266 -0.00016 0.00673 0.01338 0.02143 1.40409 D15 0.95770 -0.00062 -0.02646 -0.02977 -0.05626 0.90144 D16 -0.63931 -0.00021 -0.02299 -0.04445 -0.06711 -0.70642 D17 -2.81422 -0.00054 -0.04112 -0.08610 -0.12681 -2.94102 D18 -2.79830 -0.00017 -0.00633 0.00760 0.00115 -2.79716 D19 2.76199 -0.00006 -0.00497 0.01200 0.00686 2.76885 D20 2.05542 -0.00054 -0.03080 -0.04242 -0.07264 1.98279 D21 0.50079 0.00005 -0.02102 -0.05083 -0.07211 0.42868 D22 -1.42032 -0.00014 -0.02311 -0.05138 -0.07495 -1.49527 D23 -2.78524 0.00025 -0.00185 0.00972 0.00788 -2.77735 D24 2.76974 0.00016 -0.00278 0.00928 0.00659 2.77633 D25 -2.33256 -0.00025 -0.03458 -0.04914 -0.08453 -2.41709 D26 1.56506 0.00006 -0.02011 -0.05597 -0.07572 1.48934 D27 -0.34896 0.00001 -0.02335 -0.05368 -0.07715 -0.42611 D28 2.80193 0.00023 -0.00324 0.00113 -0.00198 2.79996 D29 -2.76036 0.00034 -0.00114 0.00857 0.00763 -2.75273 D30 -1.15941 -0.00045 -0.01894 -0.03445 -0.05302 -1.21243 D31 3.03503 -0.00040 -0.03509 -0.11559 -0.15043 2.88459 D32 0.75813 -0.00020 -0.01884 -0.04943 -0.06913 0.68900 D33 -2.77136 0.00002 0.00031 -0.00529 -0.00493 -2.77629 D34 2.77522 -0.00012 -0.00026 -0.00510 -0.00531 2.76991 D35 -0.10499 -0.00054 -0.01360 -0.04241 -0.05562 -0.16062 D36 -1.65522 -0.00001 -0.00864 -0.05530 -0.06471 -1.71994 D37 1.80399 -0.00022 -0.01173 -0.05263 -0.06357 1.74042 D38 -2.77719 -0.00006 0.00837 -0.00613 0.00224 -2.77496 D39 2.77482 -0.00010 0.00885 -0.00058 0.00806 2.78288 D40 0.88582 0.00008 0.00838 -0.01000 -0.00180 0.88401 D41 -0.87461 0.00023 -0.00146 0.00671 0.00535 -0.86926 D42 0.64285 -0.00018 -0.00448 -0.00248 -0.00679 0.63606 D43 0.04521 -0.00003 -0.00234 -0.00062 -0.00298 0.04223 D44 3.03968 0.00011 -0.00420 0.00745 0.00333 3.04300 D45 -3.11482 -0.00033 -0.00913 -0.00408 -0.01322 -3.12804 D46 -0.12035 -0.00019 -0.01099 0.00399 -0.00691 -0.12727 D47 -0.01100 -0.00000 0.00053 -0.01073 -0.01019 -0.02119 D48 -3.06436 -0.00027 -0.00056 0.01231 0.01170 -3.05265 D49 -3.13457 0.00029 0.00699 -0.00714 -0.00003 -3.13460 D50 0.09526 0.00002 0.00591 0.01591 0.02186 0.11712 D51 1.38959 -0.00003 0.03692 -0.01320 0.02382 1.41340 D52 -0.70709 0.00009 0.03741 -0.01173 0.02579 -0.68130 D53 -2.79484 0.00020 0.03983 -0.01887 0.02106 -2.77378 D54 -0.15826 -0.00006 0.03465 -0.02011 0.01451 -0.14375 D55 -2.25493 0.00006 0.03513 -0.01863 0.01648 -2.23845 D56 1.94050 0.00017 0.03756 -0.02577 0.01175 1.95226 D57 2.96194 -0.00040 0.02686 -0.02425 0.00253 2.96447 D58 0.86527 -0.00028 0.02734 -0.02277 0.00450 0.86977 D59 -1.22248 -0.00017 0.02977 -0.02991 -0.00022 -1.22271 D60 -0.06246 0.00006 0.00324 0.01186 0.01511 -0.04735 D61 -3.13795 0.00010 0.00442 0.01655 0.02101 -3.11694 D62 -3.05580 -0.00013 0.00544 0.00177 0.00722 -3.04858 D63 0.15190 -0.00009 0.00662 0.00645 0.01311 0.16501 D64 -1.02034 0.00011 0.01921 -0.04543 -0.02628 -1.04661 D65 -3.10511 0.00014 0.02081 -0.04986 -0.02911 -3.13422 D66 1.08643 0.00012 0.02141 -0.04787 -0.02652 1.05991 D67 0.62657 -0.00022 0.01464 -0.05716 -0.04251 0.58406 D68 -1.45820 -0.00019 0.01624 -0.06160 -0.04534 -1.50354 D69 2.73334 -0.00021 0.01684 -0.05961 -0.04275 2.69059 D70 -2.68953 -0.00002 0.01225 -0.04622 -0.03393 -2.72346 D71 1.50889 0.00001 0.01386 -0.05066 -0.03676 1.47213 D72 -0.58276 -0.00001 0.01445 -0.04867 -0.03417 -0.61693 D73 0.05602 -0.00006 -0.00295 -0.01850 -0.02149 0.03453 D74 -3.09426 0.00010 0.00767 -0.00100 0.00662 -3.08765 D75 3.13305 -0.00007 -0.00428 -0.02273 -0.02702 3.10602 D76 -0.01723 0.00009 0.00634 -0.00523 0.00108 -0.01615 D77 0.77390 0.00002 0.02251 0.00159 0.02410 0.79800 D78 -1.33380 -0.00003 0.02413 0.00001 0.02415 -1.30965 D79 2.85288 -0.00006 0.02401 -0.00207 0.02195 2.87482 D80 2.30327 0.00005 0.02089 0.00003 0.02091 2.32418 D81 0.19557 -0.00000 0.02250 -0.00154 0.02096 0.21653 D82 -1.90093 -0.00004 0.02239 -0.00362 0.01875 -1.88218 D83 -0.76182 0.00009 0.02233 0.00526 0.02759 -0.73423 D84 -2.86951 0.00004 0.02394 0.00369 0.02764 -2.84188 D85 1.31716 0.00001 0.02382 0.00161 0.02543 1.34259 D86 -0.02776 0.00003 0.00149 0.01812 0.01959 -0.00817 D87 3.02536 0.00030 0.00160 -0.00442 -0.00270 3.02266 D88 3.12251 -0.00013 -0.00909 0.00067 -0.00860 3.11391 D89 -0.10755 0.00014 -0.00897 -0.02187 -0.03089 -0.13845 D90 1.06804 -0.00013 -0.00763 0.07044 0.06280 1.13084 D91 -1.03309 -0.00018 -0.00562 0.06605 0.06041 -0.97267 D92 -3.12260 -0.00012 -0.00629 0.06981 0.06350 -3.05910 D93 2.64812 0.00007 -0.00957 0.07350 0.06393 2.71205 D94 0.54699 0.00003 -0.00756 0.06911 0.06155 0.60854 D95 -1.54252 0.00008 -0.00823 0.07287 0.06464 -1.47789 D96 -0.50369 0.00026 0.00289 0.09408 0.09700 -0.40669 D97 -2.60482 0.00021 0.00490 0.08969 0.09461 -2.51020 D98 1.58886 0.00027 0.00423 0.09345 0.09770 1.68656 D99 1.15538 -0.00021 -0.05894 0.08724 0.02830 1.18367 D100 -0.96341 -0.00011 -0.05787 0.08752 0.02965 -0.93376 D101 -3.04720 -0.00006 -0.06090 0.08909 0.02818 -3.01901 D102 -0.47282 0.00019 -0.04991 0.08341 0.03354 -0.43928 D103 -2.59160 0.00029 -0.04884 0.08369 0.03489 -2.55671 D104 1.60780 0.00034 -0.05186 0.08525 0.03342 1.64122 D105 2.77243 -0.00013 -0.05061 0.11036 0.05972 2.83214 D106 0.65364 -0.00003 -0.04954 0.11064 0.06107 0.71471 D107 -1.43015 0.00002 -0.05257 0.11221 0.05960 -1.37054 Item Value Threshold Converged? Maximum Force 0.000783 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.268269 0.001800 NO RMS Displacement 0.047913 0.001200 NO Predicted change in Energy=-3.849847D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.074991 -2.006743 10.754767 2 16 0 1.904939 0.091227 10.438423 3 16 0 3.930258 0.125263 11.101937 4 16 0 4.629889 -1.467938 10.124325 5 16 0 3.141752 -2.920937 10.640536 6 8 0 0.483339 -2.107993 12.352616 7 6 0 0.633392 -2.576715 8.537879 8 6 0 0.388484 -3.741979 9.360427 9 6 0 -0.736253 -3.443709 10.210037 10 6 0 -1.139661 -2.095278 9.963682 11 6 0 -0.295845 -1.557284 8.921780 12 6 0 1.699268 -2.428443 7.485874 13 6 0 1.051386 -5.080214 9.217610 14 6 0 -1.337205 -4.337555 11.252295 15 6 0 -2.231552 -1.362159 10.683413 16 6 0 -0.459857 -0.227033 8.250985 17 1 0 2.391765 -3.281508 7.502880 18 1 0 2.295353 -1.512184 7.637917 19 1 0 1.240919 -2.372752 6.483830 20 1 0 2.090083 -4.980338 8.873647 21 1 0 0.502702 -5.687300 8.478070 22 1 0 1.061824 -5.628533 10.171189 23 1 0 -1.502978 -3.782756 12.189746 24 1 0 -0.690346 -5.199044 11.469224 25 1 0 -2.313916 -4.717982 10.910081 26 1 0 -2.073845 -0.274269 10.643028 27 1 0 -2.275498 -1.666720 11.741079 28 1 0 -3.210738 -1.582197 10.225870 29 1 0 0.465080 0.073086 7.736822 30 1 0 -0.731895 0.565150 8.965351 31 1 0 -1.264331 -0.297964 7.499783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.278237 0.000000 3 S 3.580297 2.131508 0.000000 4 S 3.650353 3.155156 1.995870 0.000000 5 S 2.262809 3.262467 3.180246 2.142950 0.000000 6 O 1.706876 3.243709 4.293353 4.750666 3.264851 7 C 2.331194 3.513803 4.974374 4.440517 3.291128 8 C 2.329489 4.260889 5.525629 4.872815 3.145358 9 C 2.375332 4.418577 5.942169 5.718960 3.936692 10 C 2.353367 3.778329 5.650708 5.805779 4.412521 11 C 2.332605 3.140262 5.044204 5.071189 4.078081 12 C 3.354581 3.886976 4.957282 4.058637 3.503599 13 C 3.436514 5.381704 6.239838 5.164916 3.325181 14 C 3.391004 5.548693 6.905470 6.716639 4.737311 15 C 3.369541 4.391231 6.352597 6.884995 5.595000 16 C 3.433956 3.237041 5.246442 5.563701 5.093002 17 H 3.732785 4.497750 5.189052 3.894896 3.246133 18 H 3.383582 3.250567 4.165763 3.410900 3.422966 19 H 4.289802 4.706477 5.899113 5.055395 4.603464 20 H 3.662142 5.310703 5.866743 4.511293 2.910161 21 H 4.365474 6.261040 7.240076 6.127549 4.392449 22 H 3.668528 5.787738 6.496182 5.481226 3.446370 23 H 3.443735 5.448740 6.780560 6.872875 4.971549 24 H 3.717209 5.982058 7.059258 6.635873 4.534476 25 H 4.342767 6.414802 7.904653 7.706922 5.750334 26 H 3.595708 4.000771 6.034855 6.828906 5.848702 27 H 3.509160 4.718405 6.490849 7.094913 5.668409 28 H 4.339060 5.386620 7.394372 7.842118 6.505252 29 H 3.715598 3.061400 4.830546 5.041881 4.955835 30 H 3.616833 3.057358 5.147248 5.850248 5.473956 31 H 4.357439 4.339510 6.335487 6.557354 6.013143 6 7 8 9 10 6 O 0.000000 7 C 3.846353 0.000000 8 C 3.410587 1.447206 0.000000 9 C 2.803959 2.328887 1.440776 0.000000 10 C 2.888130 2.325599 2.326105 1.428878 0.000000 11 C 3.561045 1.431817 2.331010 2.326406 1.444653 12 C 5.026564 1.504922 2.637703 3.792570 3.782862 13 C 4.357182 2.627595 1.500236 2.618914 3.777188 14 C 3.081563 3.788385 2.629046 1.498802 2.593714 15 C 3.273094 3.779732 3.778681 2.606311 1.499235 16 C 4.609882 2.607395 3.782247 3.776411 2.624082 17 H 5.342206 2.158664 2.770496 4.139988 4.464712 18 H 5.085938 2.169164 3.402231 4.420093 4.189093 19 H 5.923401 2.151699 3.297914 4.352100 4.225343 20 H 4.789072 2.830564 2.160076 3.483582 4.465758 21 H 5.274838 3.113904 2.139129 3.093286 4.219836 22 H 4.181802 3.487814 2.160974 2.829849 4.168151 23 H 2.603231 4.399403 3.403578 2.149900 2.816903 24 H 3.422355 4.149900 2.780996 2.160755 3.478779 25 H 4.088715 4.347297 3.264503 2.145427 3.025413 26 H 3.581121 4.130622 4.442200 3.467273 2.156453 27 H 2.860050 4.421564 4.131708 2.805540 2.152424 28 H 4.294848 4.314593 4.285796 3.096539 2.149734 29 H 5.105192 2.773349 4.146888 4.464061 3.497985 30 H 4.482862 3.452254 4.467963 4.197644 2.870682 31 H 5.466310 3.141927 4.249121 4.185696 3.052324 11 12 13 14 15 11 C 0.000000 12 C 2.607914 0.000000 13 C 3.783329 3.232731 0.000000 14 C 3.774340 5.201039 3.224415 0.000000 15 C 2.624574 5.178085 5.172059 3.158555 0.000000 16 C 1.498811 3.177015 5.174126 5.164688 3.216228 17 H 3.494205 1.098891 2.823518 5.392454 5.930831 18 H 2.892170 1.103614 4.095573 5.851661 5.458061 19 H 2.995034 1.103303 3.852249 5.765885 5.542189 20 H 4.172801 2.931010 1.098717 4.221071 5.919714 21 H 4.229845 3.610592 1.102963 3.592129 5.571941 22 H 4.469827 4.225853 1.100035 2.930999 5.413931 23 H 4.133945 5.849355 4.128167 1.101861 2.942643 24 H 4.461784 5.408656 2.849125 1.098931 4.208860 25 H 4.244522 5.750898 3.784300 1.102633 3.364478 26 H 2.787491 5.370704 5.907283 4.174224 1.100003 27 H 3.446658 5.872458 5.393329 2.872745 1.101520 28 H 3.193411 5.686112 5.605213 3.486499 1.102981 29 H 2.154353 2.800685 5.393791 5.921194 4.244309 30 H 2.167202 4.130497 5.925695 5.443623 2.985838 31 H 2.132118 3.649938 5.584208 5.514069 3.493355 16 17 18 19 20 16 C 0.000000 17 H 4.245142 0.000000 18 H 3.101395 1.777087 0.000000 19 H 3.258771 1.785707 1.784469 0.000000 20 H 5.429900 2.203641 3.687445 3.637555 0.000000 21 H 5.549109 3.210512 4.620720 3.938044 1.782150 22 H 5.931180 3.794356 4.988325 4.922276 1.777945 23 H 5.407875 6.114490 6.348383 6.486491 5.033965 24 H 5.927148 5.376638 6.098053 6.047468 3.809939 25 H 5.538678 5.984639 6.498428 6.142365 4.859126 26 H 2.886011 6.232631 5.445459 5.717536 6.528100 27 H 4.189273 6.507935 6.144307 6.364145 6.185510 28 H 3.647463 6.456808 6.084361 5.868994 6.440076 29 H 1.099975 3.875583 2.423379 2.855528 5.428637 30 H 1.100853 5.166513 3.904053 4.322177 6.222894 31 H 1.102957 4.718960 3.763611 3.407812 5.921505 21 22 23 24 25 21 H 0.000000 22 H 1.784018 0.000000 23 H 4.628885 3.749623 0.000000 24 H 3.257109 2.222488 1.784768 0.000000 25 H 3.845463 3.573609 1.780397 1.783268 0.000000 26 H 6.373896 6.222797 3.876559 5.181707 4.458199 27 H 5.876282 5.412784 2.296889 3.881227 3.162631 28 H 5.804852 5.884778 3.408184 4.580381 3.332504 29 H 5.808004 6.228218 6.210419 6.562102 6.383316 30 H 6.391776 6.559968 5.467685 6.284667 5.847756 31 H 5.755379 6.400185 5.847776 6.332970 5.680521 26 27 28 29 30 26 H 0.000000 27 H 1.784742 0.000000 28 H 1.782477 1.782604 0.000000 29 H 3.874639 5.154781 4.737822 0.000000 30 H 2.306524 3.881833 3.513498 1.784422 0.000000 31 H 3.245899 4.569961 3.587381 1.784581 1.782230 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.167784 -0.098469 -0.462457 2 16 0 1.399285 -1.625243 0.172853 3 16 0 3.316502 -0.921667 -0.437545 4 16 0 3.248987 0.927088 0.311483 5 16 0 1.351169 1.578617 -0.440868 6 8 0 -0.625899 -0.445625 -2.069640 7 6 0 -0.968808 0.517472 1.638363 8 6 0 -1.591677 1.371689 0.650056 9 6 0 -2.436607 0.540970 -0.169600 10 6 0 -2.289642 -0.813100 0.262359 11 6 0 -1.384729 -0.829603 1.388363 12 6 0 -0.016172 0.945074 2.722075 13 6 0 -1.527255 2.869999 0.609768 14 6 0 -3.260522 0.977970 -1.342886 15 6 0 -2.942029 -2.008401 -0.364819 16 6 0 -1.058738 -2.017413 2.242337 17 1 0 0.280127 1.995606 2.594979 18 1 0 0.904293 0.336234 2.717214 19 1 0 -0.490607 0.835077 3.712070 20 1 0 -0.564071 3.241824 0.985537 21 1 0 -2.327014 3.291342 1.241734 22 1 0 -1.661697 3.251738 -0.413109 23 1 0 -3.119750 0.290842 -2.192672 24 1 0 -2.993891 1.992677 -1.669881 25 1 0 -4.331230 0.971361 -1.079557 26 1 0 -2.369294 -2.925644 -0.163202 27 1 0 -3.021482 -1.882567 -1.456239 28 1 0 -3.960263 -2.146927 0.035901 29 1 0 -0.133294 -1.851673 2.813326 30 1 0 -0.938193 -2.934639 1.645644 31 1 0 -1.880659 -2.183777 2.958774 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5124487 0.2810834 0.2606928 Standard basis: def2TZVPP (5D, 7F) There are 884 symmetry adapted cartesian basis functions of A symmetry. There are 775 symmetry adapted basis functions of A symmetry. 775 basis functions, 1192 primitive gaussians, 884 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1962.1958205893 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36753 LenP2D= 76765. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 775 RedAO= T EigKep= 5.86D-06 NBF= 775 NBsUse= 775 1.00D-06 EigRej= -1.00D+00 NBFU= 775 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999751 -0.021013 0.002705 0.006940 Ang= -2.55 deg. ExpMin= 4.40D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 75. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 18421452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1236. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1625 568. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1236. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 975 407. Error on total polarization charges = 0.01882 SCF Done: E(RMN15L) = -2135.88484975 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36753 LenP2D= 76765. LDataN: DoStor=T MaxTD1=10 Len= 848 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. 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Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.002077273 0.000419852 0.000195632 2 16 0.001108986 -0.000086943 -0.000313253 3 16 -0.000665335 0.000815462 0.000396827 4 16 -0.000691719 -0.001826716 0.000082863 5 16 0.002076450 0.000949212 -0.000781069 6 8 -0.000025517 -0.000238419 -0.000105627 7 6 0.000690613 -0.000151523 -0.000200169 8 6 -0.000286630 -0.000761293 -0.000095552 9 6 -0.000253023 -0.000769747 0.001164032 10 6 -0.000520043 0.000947526 -0.000020405 11 6 0.000373431 -0.000433294 -0.000896391 12 6 0.000354832 0.000168305 -0.000390692 13 6 0.000625716 -0.000271406 0.000536252 14 6 -0.000148198 -0.000143449 0.000110778 15 6 0.000038752 0.000031587 0.000661804 16 6 0.000349115 0.000809668 0.000018228 17 1 -0.000039100 0.000315994 0.000075639 18 1 -0.000502988 0.000066508 0.000173134 19 1 0.000152750 0.000077250 0.000124872 20 1 -0.000314383 0.000014146 -0.000082111 21 1 0.000107559 -0.000001503 0.000127826 22 1 0.000015400 0.000264683 -0.000370713 23 1 0.000066824 -0.000177306 -0.000285628 24 1 -0.000312191 0.000248048 -0.000096468 25 1 0.000042101 0.000119762 -0.000009065 26 1 -0.000127639 -0.000215618 -0.000126750 27 1 0.000063353 0.000098705 -0.000407527 28 1 -0.000065072 -0.000075220 0.000127176 29 1 -0.000264792 -0.000022517 0.000361814 30 1 0.000191281 -0.000211427 -0.000099875 31 1 0.000036741 0.000039674 0.000124420 ------------------------------------------------------------------- Cartesian Forces: Max 0.002077273 RMS 0.000532563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001523092 RMS 0.000244705 Search for a local minimum. Step number 14 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -3.05D-04 DEPred=-3.85D-04 R= 7.92D-01 TightC=F SS= 1.41D+00 RLast= 4.84D-01 DXNew= 8.8432D-01 1.4524D+00 Trust test= 7.92D-01 RLast= 4.84D-01 DXMaxT set to 8.84D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00154 0.00261 0.00593 0.00815 0.00852 Eigenvalues --- 0.00888 0.01066 0.01982 0.02054 0.02713 Eigenvalues --- 0.02836 0.02945 0.03915 0.04260 0.04375 Eigenvalues --- 0.04649 0.04759 0.05161 0.05273 0.05746 Eigenvalues --- 0.05765 0.05775 0.05804 0.05821 0.05863 Eigenvalues --- 0.05935 0.05937 0.05999 0.06025 0.06047 Eigenvalues --- 0.07424 0.08086 0.08569 0.09736 0.09930 Eigenvalues --- 0.13338 0.15160 0.15973 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16006 0.16027 0.16084 0.16152 Eigenvalues --- 0.16752 0.16838 0.18492 0.21001 0.21834 Eigenvalues --- 0.22088 0.22564 0.22936 0.23592 0.25496 Eigenvalues --- 0.30930 0.31717 0.32531 0.32737 0.33087 Eigenvalues --- 0.33393 0.34055 0.34611 0.36500 0.36846 Eigenvalues --- 0.38181 0.44463 0.51668 0.57472 0.57518 Eigenvalues --- 0.57625 0.57652 0.57675 0.57747 0.57773 Eigenvalues --- 0.57846 0.57855 0.57922 0.57974 0.58000 Eigenvalues --- 0.58076 0.58233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.84819790D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64806 -0.10826 0.83841 -0.92306 0.46856 RFO-DIIS coefs: -0.69091 0.76721 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02330516 RMS(Int)= 0.00080640 Iteration 2 RMS(Cart)= 0.00047590 RMS(Int)= 0.00071603 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00071603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30524 0.00034 0.00528 -0.00094 0.00424 4.30948 R2 4.27609 0.00107 0.00491 0.00215 0.00694 4.28303 R3 3.22553 -0.00009 -0.00095 -0.00012 -0.00107 3.22446 R4 4.40532 -0.00025 0.01640 -0.00128 0.01588 4.42120 R5 4.40210 -0.00012 -0.01011 0.00025 -0.00890 4.39319 R6 4.48873 0.00035 -0.01453 -0.00226 -0.01590 4.47283 R7 4.44722 0.00014 -0.01228 -0.00132 -0.01288 4.43434 R8 4.40798 -0.00020 0.01523 0.00196 0.01791 4.42590 R9 4.02797 -0.00034 -0.00169 -0.00105 -0.00268 4.02529 R10 3.77165 0.00086 0.00223 0.00137 0.00374 3.77539 R11 4.04959 -0.00152 -0.00927 -0.00329 -0.01252 4.03706 R12 2.73482 0.00079 0.00365 0.00093 0.00329 2.73811 R13 2.70574 0.00005 -0.00371 -0.00047 -0.00525 2.70049 R14 2.84389 0.00003 -0.00217 0.00117 -0.00100 2.84289 R15 2.72267 0.00063 0.00045 0.00135 -0.00012 2.72255 R16 2.83503 0.00017 -0.00165 0.00163 -0.00002 2.83502 R17 2.70019 0.00054 0.00340 0.00014 0.00269 2.70288 R18 2.83233 -0.00006 -0.00194 0.00125 -0.00069 2.83164 R19 2.73000 0.00065 0.00177 0.00030 0.00058 2.73058 R20 2.83314 0.00012 -0.00218 0.00184 -0.00034 2.83280 R21 2.83234 0.00032 -0.00191 0.00127 -0.00064 2.83170 R22 2.07660 -0.00027 -0.00018 -0.00042 -0.00061 2.07600 R23 2.08553 -0.00021 0.00027 -0.00044 -0.00018 2.08535 R24 2.08494 -0.00016 0.00064 -0.00065 -0.00000 2.08494 R25 2.07627 -0.00027 0.00079 -0.00056 0.00023 2.07650 R26 2.08430 -0.00015 0.00076 -0.00059 0.00018 2.08447 R27 2.07876 -0.00044 -0.00012 -0.00066 -0.00078 2.07798 R28 2.08222 -0.00032 0.00006 -0.00059 -0.00053 2.08168 R29 2.07668 -0.00039 -0.00014 -0.00050 -0.00064 2.07604 R30 2.08368 -0.00010 0.00052 -0.00056 -0.00003 2.08364 R31 2.07871 -0.00023 0.00069 -0.00049 0.00019 2.07890 R32 2.08157 -0.00041 -0.00031 -0.00064 -0.00095 2.08062 R33 2.08433 0.00001 0.00101 -0.00054 0.00046 2.08480 R34 2.07865 -0.00041 -0.00026 -0.00042 -0.00068 2.07797 R35 2.08031 -0.00027 0.00018 -0.00066 -0.00048 2.07983 R36 2.08429 -0.00010 0.00090 -0.00057 0.00033 2.08462 A1 1.60310 -0.00040 -0.00267 -0.00090 -0.00316 1.59994 A2 1.88692 0.00032 0.00285 0.00049 0.00395 1.89087 A3 1.73363 -0.00022 0.01013 0.00005 0.00890 1.74253 A4 2.36059 -0.00002 0.01057 0.00039 0.01103 2.37162 A5 2.50315 0.00022 -0.01684 0.00019 -0.01575 2.48740 A6 1.90794 0.00014 -0.02198 -0.00029 -0.02289 1.88505 A7 1.49827 -0.00005 -0.00488 0.00047 -0.00668 1.49159 A8 1.91759 0.00008 -0.00228 0.00000 -0.00172 1.91588 A9 1.59703 -0.00014 -0.01432 -0.00096 -0.01711 1.57992 A10 1.50876 -0.00004 0.00636 0.00012 0.00440 1.51316 A11 2.02692 0.00012 0.01851 0.00089 0.01878 2.04570 A12 2.54518 0.00012 -0.00231 0.00041 0.00226 2.54744 A13 2.18333 -0.00013 -0.02657 -0.00118 -0.02831 2.15503 A14 2.51505 0.00007 -0.00108 0.00047 0.00251 2.51756 A15 1.99763 -0.00018 -0.01351 -0.00061 -0.01435 1.98328 A16 1.48517 -0.00024 0.00102 -0.00062 -0.00149 1.48368 A17 1.55705 -0.00010 0.02361 0.00052 0.02244 1.57949 A18 2.14521 0.00008 0.02874 0.00108 0.03035 2.17556 A19 1.03510 0.00030 0.00020 0.00090 0.00034 1.03544 A20 1.03894 0.00021 -0.00064 0.00065 -0.00065 1.03829 A21 1.03960 0.00018 0.00354 0.00043 0.00323 1.04284 A22 1.04718 0.00020 -0.00044 -0.00033 -0.00138 1.04580 A23 1.03356 0.00024 0.00058 0.00004 0.00001 1.03357 A24 1.89402 0.00016 0.00113 0.00017 0.00090 1.89492 A25 1.73945 -0.00008 -0.00074 -0.00101 -0.00180 1.73765 A26 1.75160 0.00009 0.00054 -0.00031 0.00048 1.75208 A27 1.95249 0.00032 0.00153 0.00011 0.00129 1.95378 A28 2.10193 -0.00014 0.00867 -0.00070 0.00763 2.10957 A29 1.88710 -0.00004 0.00079 -0.00032 0.00055 1.88766 A30 2.20993 0.00033 0.00102 0.00171 0.00250 2.21243 A31 2.18577 -0.00029 -0.00180 -0.00136 -0.00301 2.18276 A32 2.20337 -0.00010 -0.00488 -0.00111 -0.00637 2.19701 A33 1.87610 0.00004 -0.00092 -0.00008 -0.00100 1.87510 A34 2.20105 0.00003 -0.00297 -0.00007 -0.00305 2.19800 A35 2.19659 -0.00005 0.00360 0.00061 0.00424 2.20083 A36 2.10255 0.00028 0.00133 0.00010 0.00116 2.10371 A37 1.89030 -0.00015 -0.00055 -0.00005 -0.00035 1.88995 A38 2.21381 0.00014 0.00182 -0.00011 0.00138 2.21519 A39 2.17668 0.00000 -0.00116 0.00025 -0.00082 2.17586 A40 2.10087 0.00009 0.00300 -0.00101 0.00167 2.10255 A41 1.88691 0.00002 -0.00091 -0.00026 -0.00125 1.88567 A42 2.19483 -0.00023 0.00010 0.00001 0.00020 2.19503 A43 2.20126 0.00021 0.00051 0.00023 0.00120 2.20246 A44 2.19816 -0.00019 -0.00009 -0.00079 -0.00078 2.19738 A45 1.88315 0.00013 0.00086 0.00083 0.00163 1.88478 A46 2.19313 0.00001 0.00667 -0.00207 0.00433 2.19746 A47 2.20109 -0.00011 -0.00682 0.00166 -0.00467 2.19643 A48 1.93802 0.00022 0.00197 0.00013 0.00210 1.94012 A49 1.94770 -0.00071 -0.00111 -0.00216 -0.00328 1.94442 A50 1.92370 0.00020 0.00117 -0.00089 0.00027 1.92397 A51 1.87759 0.00023 -0.00054 0.00119 0.00065 1.87823 A52 1.89129 -0.00002 -0.00114 0.00148 0.00035 1.89164 A53 1.88347 0.00009 -0.00044 0.00041 -0.00005 1.88342 A54 1.94598 -0.00009 -0.00160 -0.00031 -0.00192 1.94406 A55 1.91240 0.00015 0.00379 -0.00077 0.00302 1.91542 A56 1.94583 -0.00004 0.00039 -0.00039 0.00002 1.94584 A57 1.88643 -0.00006 -0.00265 0.00081 -0.00185 1.88458 A58 1.88359 0.00008 0.00044 0.00034 0.00078 1.88437 A59 1.88767 -0.00003 -0.00052 0.00040 -0.00011 1.88756 A60 1.93016 -0.00002 0.00235 -0.00063 0.00173 1.93189 A61 1.94849 0.00011 0.00183 -0.00078 0.00105 1.94954 A62 1.92314 -0.00009 -0.00125 -0.00068 -0.00194 1.92121 A63 1.89160 -0.00003 -0.00086 0.00024 -0.00059 1.89101 A64 1.88021 0.00002 -0.00143 0.00103 -0.00040 1.87981 A65 1.88830 0.00000 -0.00084 0.00093 0.00008 1.88839 A66 1.94075 0.00003 0.00082 -0.00065 0.00017 1.94092 A67 1.93350 -0.00010 0.00115 -0.00112 0.00004 1.93354 A68 1.92822 0.00011 0.00226 -0.00068 0.00159 1.92981 A69 1.89064 0.00006 -0.00101 0.00054 -0.00046 1.89018 A70 1.88530 -0.00005 -0.00264 0.00133 -0.00130 1.88400 A71 1.88361 -0.00005 -0.00082 0.00070 -0.00012 1.88349 A72 1.93836 0.00000 0.00505 -0.00236 0.00270 1.94106 A73 1.95551 -0.00014 -0.00055 -0.00096 -0.00151 1.95401 A74 1.90451 0.00006 -0.00021 0.00004 -0.00015 1.90436 A75 1.89102 -0.00004 -0.00126 0.00072 -0.00054 1.89048 A76 1.88862 0.00008 -0.00037 0.00116 0.00081 1.88944 A77 1.88389 0.00005 -0.00297 0.00159 -0.00137 1.88252 D1 -0.44370 -0.00023 0.00240 -0.00132 0.00060 -0.44310 D2 1.50435 -0.00023 -0.00055 -0.00156 -0.00174 1.50261 D3 -2.04641 -0.00001 0.01732 -0.00019 0.01820 -2.02821 D4 -1.95897 0.00023 -0.00413 -0.00057 -0.00218 -1.96114 D5 -2.91405 -0.00003 -0.00609 -0.00182 -0.01024 -2.92429 D6 -3.10856 -0.00017 0.01806 -0.00089 0.01641 -3.09215 D7 -2.62639 -0.00012 0.02878 -0.00019 0.02867 -2.59771 D8 -0.10076 0.00014 -0.00371 0.00000 -0.00313 -0.10389 D9 -2.02104 -0.00007 -0.00537 -0.00017 -0.00585 -2.02689 D10 1.63387 -0.00010 0.00608 -0.00001 0.00512 1.63899 D11 2.25945 0.00014 0.00692 0.00044 0.00802 2.26747 D12 2.61524 0.00013 -0.01274 0.00021 -0.01069 2.60455 D13 2.16043 -0.00016 -0.05416 -0.00185 -0.05559 2.10484 D14 1.40409 -0.00020 -0.01045 -0.00004 -0.01288 1.39121 D15 0.90144 -0.00061 0.02844 -0.00165 0.02677 0.92821 D16 -0.70642 -0.00018 0.03433 -0.00058 0.03267 -0.67374 D17 -2.94102 -0.00017 0.06243 0.00060 0.06342 -2.87760 D18 -2.79716 -0.00033 0.00036 -0.00201 -0.00156 -2.79872 D19 2.76885 -0.00032 -0.00301 -0.00201 -0.00482 2.76403 D20 1.98279 -0.00043 0.03734 0.00008 0.03576 2.01855 D21 0.42868 0.00017 0.03471 0.00127 0.03665 0.46534 D22 -1.49527 0.00012 0.03598 0.00127 0.03799 -1.45728 D23 -2.77735 -0.00000 -0.00405 -0.00016 -0.00402 -2.78137 D24 2.77633 -0.00010 -0.00343 -0.00019 -0.00345 2.77288 D25 -2.41709 -0.00011 0.04170 0.00129 0.04496 -2.37213 D26 1.48934 0.00020 0.04066 0.00113 0.04087 1.53022 D27 -0.42611 0.00021 0.04076 0.00135 0.04190 -0.38421 D28 2.79996 0.00012 0.00399 -0.00022 0.00366 2.80362 D29 -2.75273 0.00005 0.00014 -0.00063 -0.00082 -2.75355 D30 -1.21243 -0.00031 0.02370 0.00086 0.02361 -1.18882 D31 2.88459 0.00013 0.07079 0.00291 0.07350 2.95809 D32 0.68900 0.00001 0.03033 0.00153 0.03318 0.72218 D33 -2.77629 -0.00004 -0.00075 0.00040 -0.00037 -2.77666 D34 2.76991 -0.00020 -0.00028 0.00029 -0.00005 2.76986 D35 -0.16062 -0.00032 0.02108 0.00277 0.02324 -0.13738 D36 -1.71994 0.00019 0.02446 0.00345 0.02922 -1.69072 D37 1.74042 0.00004 0.02626 0.00382 0.02805 1.76847 D38 -2.77496 -0.00012 -0.00793 0.00237 -0.00541 -2.78036 D39 2.78288 -0.00017 -0.01021 0.00173 -0.00789 2.77499 D40 0.88401 -0.00002 -0.00180 0.00175 0.00020 0.88422 D41 -0.86926 0.00012 -0.00114 -0.00145 -0.00272 -0.87198 D42 0.63606 -0.00024 0.00329 0.00091 0.00375 0.63981 D43 0.04223 0.00003 0.00602 -0.00342 0.00264 0.04487 D44 3.04300 0.00024 0.00449 0.00003 0.00445 3.04745 D45 -3.12804 -0.00020 0.00652 -0.00226 0.00439 -3.12365 D46 -0.12727 0.00000 0.00499 0.00119 0.00620 -0.12106 D47 -0.02119 -0.00001 -0.00002 0.00359 0.00353 -0.01766 D48 -3.05265 -0.00031 -0.00888 -0.00052 -0.00913 -3.06178 D49 -3.13460 0.00020 -0.00055 0.00238 0.00171 -3.13290 D50 0.11712 -0.00009 -0.00941 -0.00173 -0.01095 0.10616 D51 1.41340 -0.00008 -0.02037 -0.00001 -0.02043 1.39297 D52 -0.68130 -0.00005 -0.02027 -0.00015 -0.02046 -0.70176 D53 -2.77378 0.00016 -0.01973 0.00134 -0.01845 -2.79223 D54 -0.14375 -0.00008 -0.01447 -0.00101 -0.01550 -0.15925 D55 -2.23845 -0.00005 -0.01436 -0.00115 -0.01554 -2.25399 D56 1.95226 0.00016 -0.01382 0.00034 -0.01352 1.93874 D57 2.96447 -0.00035 -0.01385 0.00038 -0.01339 2.95109 D58 0.86977 -0.00032 -0.01375 0.00024 -0.01342 0.85635 D59 -1.22271 -0.00011 -0.01321 0.00173 -0.01141 -1.23411 D60 -0.04735 -0.00003 -0.00965 0.00193 -0.00782 -0.05518 D61 -3.11694 -0.00005 -0.01162 0.00073 -0.01099 -3.12793 D62 -3.04858 -0.00024 -0.00746 -0.00144 -0.00889 -3.05747 D63 0.16501 -0.00026 -0.00942 -0.00264 -0.01205 0.15296 D64 -1.04661 0.00002 0.00770 -0.00264 0.00509 -1.04152 D65 -3.13422 0.00006 0.00955 -0.00295 0.00663 -3.12758 D66 1.05991 0.00004 0.00742 -0.00269 0.00477 1.06469 D67 0.58406 -0.00025 0.01469 -0.00456 0.01018 0.59424 D68 -1.50354 -0.00021 0.01654 -0.00486 0.01172 -1.49182 D69 2.69059 -0.00024 0.01441 -0.00461 0.00986 2.70045 D70 -2.72346 0.00000 0.01240 -0.00056 0.01176 -2.71170 D71 1.47213 0.00004 0.01425 -0.00086 0.01330 1.48542 D72 -0.61693 0.00001 0.01213 -0.00061 0.01144 -0.60549 D73 0.03453 0.00002 0.00973 0.00028 0.01008 0.04460 D74 -3.08765 0.00013 -0.00296 0.00064 -0.00237 -3.09001 D75 3.10602 0.00005 0.01175 0.00142 0.01327 3.11929 D76 -0.01615 0.00015 -0.00095 0.00179 0.00082 -0.01533 D77 0.79800 0.00001 -0.01620 -0.00207 -0.01826 0.77974 D78 -1.30965 -0.00002 -0.01801 -0.00142 -0.01940 -1.32906 D79 2.87482 -0.00004 -0.01730 -0.00162 -0.01890 2.85593 D80 2.32418 -0.00001 -0.01336 -0.00117 -0.01453 2.30965 D81 0.21653 -0.00004 -0.01517 -0.00051 -0.01568 0.20085 D82 -1.88218 -0.00006 -0.01446 -0.00071 -0.01517 -1.89735 D83 -0.73423 -0.00003 -0.01566 -0.00253 -0.01822 -0.75245 D84 -2.84188 -0.00006 -0.01748 -0.00188 -0.01937 -2.86125 D85 1.34259 -0.00007 -0.01676 -0.00208 -0.01886 1.32373 D86 -0.00817 -0.00001 -0.00598 -0.00241 -0.00841 -0.01658 D87 3.02266 0.00030 0.00327 0.00143 0.00496 3.02762 D88 3.11391 -0.00012 0.00691 -0.00278 0.00409 3.11800 D89 -0.13845 0.00019 0.01616 0.00106 0.01746 -0.12098 D90 1.13084 0.00006 -0.02833 0.00506 -0.02340 1.10744 D91 -0.97267 0.00003 -0.02839 0.00557 -0.02296 -0.99563 D92 -3.05910 0.00009 -0.02960 0.00586 -0.02387 -3.08297 D93 2.71205 0.00002 -0.02914 0.00368 -0.02539 2.68666 D94 0.60854 -0.00000 -0.02920 0.00419 -0.02495 0.58359 D95 -1.47789 0.00005 -0.03041 0.00448 -0.02586 -1.50375 D96 -0.40669 0.00015 -0.04422 0.00412 -0.04003 -0.44672 D97 -2.51020 0.00012 -0.04428 0.00463 -0.03958 -2.54978 D98 1.68656 0.00017 -0.04549 0.00492 -0.04049 1.64607 D99 1.18367 -0.00009 0.00179 -0.00384 -0.00207 1.18161 D100 -0.93376 0.00005 0.00020 -0.00242 -0.00224 -0.93600 D101 -3.01901 0.00004 0.00435 -0.00383 0.00051 -3.01851 D102 -0.43928 0.00010 -0.00631 -0.00014 -0.00643 -0.44571 D103 -2.55671 0.00024 -0.00790 0.00129 -0.00660 -2.56331 D104 1.64122 0.00023 -0.00374 -0.00012 -0.00386 1.63736 D105 2.83214 -0.00027 -0.01697 -0.00486 -0.02183 2.81032 D106 0.71471 -0.00013 -0.01856 -0.00344 -0.02200 0.69271 D107 -1.37054 -0.00014 -0.01440 -0.00485 -0.01925 -1.38980 Item Value Threshold Converged? Maximum Force 0.001523 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.137504 0.001800 NO RMS Displacement 0.023390 0.001200 NO Predicted change in Energy=-7.375263D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.075049 -2.024286 10.764907 2 16 0 1.862904 0.097227 10.483730 3 16 0 3.897556 0.154070 11.111623 4 16 0 4.606209 -1.404483 10.082003 5 16 0 3.161450 -2.892842 10.593208 6 8 0 0.514903 -2.180757 12.369040 7 6 0 0.634728 -2.585851 8.536795 8 6 0 0.387544 -3.748554 9.365325 9 6 0 -0.736910 -3.443546 10.212804 10 6 0 -1.130525 -2.090698 9.966574 11 6 0 -0.288509 -1.563580 8.917254 12 6 0 1.696101 -2.442246 7.480359 13 6 0 1.052376 -5.086215 9.226248 14 6 0 -1.349851 -4.334182 11.250293 15 6 0 -2.220524 -1.351242 10.682302 16 6 0 -0.446137 -0.230014 8.252294 17 1 0 2.396854 -3.287946 7.504703 18 1 0 2.282710 -1.518310 7.621747 19 1 0 1.234747 -2.401371 6.478981 20 1 0 2.094254 -4.983099 8.892628 21 1 0 0.514278 -5.693949 8.479360 22 1 0 1.053980 -5.636181 10.178457 23 1 0 -1.500422 -3.786115 12.193919 24 1 0 -0.720573 -5.210834 11.456188 25 1 0 -2.335711 -4.690621 10.908544 26 1 0 -2.041818 -0.265863 10.666562 27 1 0 -2.288132 -1.675269 11.732385 28 1 0 -3.196580 -1.541984 10.204765 29 1 0 0.481771 0.074900 7.747151 30 1 0 -0.724250 0.557130 8.969491 31 1 0 -1.245971 -0.296091 7.495459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.280481 0.000000 3 S 3.582177 2.130091 0.000000 4 S 3.649604 3.153133 1.997848 0.000000 5 S 2.266482 3.261705 3.177150 2.136323 0.000000 6 O 1.706308 3.249724 4.298239 4.750992 3.265708 7 C 2.339598 3.535234 4.978247 4.422212 3.272216 8 C 2.324778 4.268202 5.531746 4.879081 3.151903 9 C 2.366920 4.401080 5.935401 5.720473 3.955400 10 C 2.346551 3.743672 5.624209 5.778784 4.411027 11 C 2.342085 3.136990 5.028789 5.033907 4.059307 12 C 3.368776 3.936621 4.977282 4.039088 3.469887 13 C 3.426864 5.395024 6.253821 5.188178 3.335814 14 C 3.383985 5.526916 6.906440 6.739636 4.781323 15 C 3.364612 4.337266 6.315155 6.853283 5.599117 16 C 3.441895 3.227703 5.214494 5.500311 5.058183 17 H 3.738039 4.540827 5.206674 3.882160 3.206179 18 H 3.404984 3.313178 4.193306 3.385922 3.389853 19 H 4.305445 4.761889 5.923023 5.034115 4.569529 20 H 3.646749 5.328681 5.879315 4.531117 2.898284 21 H 4.359429 6.274872 7.250842 6.141000 4.395688 22 H 3.659256 5.798234 6.517955 5.525840 3.484158 23 H 3.432079 5.414522 6.770125 6.886458 5.009317 24 H 3.722394 5.982938 7.087175 6.689642 4.603034 25 H 4.331657 6.382188 7.897208 7.724774 5.792255 26 H 3.580026 3.925827 5.970811 6.770114 5.829271 27 H 3.516932 4.683159 6.480321 7.094295 5.698960 28 H 4.335111 5.325712 7.350222 7.804967 6.511547 29 H 3.723629 3.065435 4.795157 4.964988 4.907975 30 H 3.622803 3.032787 5.110017 5.787867 5.444027 31 H 4.366129 4.330077 6.303582 6.493593 5.980345 6 7 8 9 10 6 O 0.000000 7 C 3.855458 0.000000 8 C 3.390650 1.448944 0.000000 9 C 2.794821 2.329386 1.440710 0.000000 10 C 2.913312 2.324987 2.326913 1.430301 0.000000 11 C 3.597388 1.429040 2.330650 2.326754 1.444962 12 C 5.036150 1.504391 2.640428 3.793204 3.780829 13 C 4.313664 2.627088 1.500227 2.621678 3.779718 14 C 3.060415 3.789233 2.629564 1.498437 2.594082 15 C 3.318997 3.778879 3.779359 2.607543 1.499053 16 C 4.655813 2.607524 3.783383 3.775571 2.620932 17 H 5.331921 2.159453 2.776941 4.144695 4.465044 18 H 5.108891 2.166288 3.406716 4.420206 4.180433 19 H 5.937982 2.151431 3.296003 4.349137 4.225439 20 H 4.736338 2.829068 2.158796 3.482610 4.463019 21 H 5.241386 3.110961 2.141392 3.103968 4.230911 22 H 4.126647 3.489318 2.160661 2.831274 4.169822 23 H 2.582513 4.401596 3.400995 2.150609 2.823531 24 H 3.397215 4.153340 2.781707 2.160921 3.481704 25 H 4.069209 4.344969 3.268812 2.143692 3.016518 26 H 3.619679 4.133056 4.441189 3.465019 2.156493 27 H 2.918536 4.425389 4.130463 2.800396 2.151911 28 H 4.343642 4.307053 4.291801 3.109016 2.150908 29 H 5.143048 2.779664 4.152851 4.465881 3.495018 30 H 4.537450 3.451432 4.464492 4.189439 2.858361 31 H 5.514021 3.140766 4.252561 4.189222 3.056199 11 12 13 14 15 11 C 0.000000 12 C 2.602960 0.000000 13 C 3.781853 3.233123 0.000000 14 C 3.774355 5.202850 3.230017 0.000000 15 C 2.625483 5.175199 5.175132 3.158895 0.000000 16 C 1.498471 3.174750 5.174632 5.162256 3.211003 17 H 3.489973 1.098570 2.829330 5.400172 5.930273 18 H 2.879507 1.103521 4.100987 5.855851 5.447388 19 H 2.994558 1.103302 3.845663 5.760323 5.541622 20 H 4.167886 2.934104 1.098838 4.223924 5.916978 21 H 4.230386 3.601150 1.103056 3.605831 5.584909 22 H 4.469787 4.230045 1.099621 2.936399 5.416359 23 H 4.140643 5.851614 4.124816 1.101580 2.955020 24 H 4.464900 5.414113 2.851580 1.098591 4.212506 25 H 4.234933 5.750056 3.803386 1.102616 3.349016 26 H 2.796112 5.372204 5.906296 4.167827 1.100105 27 H 3.454841 5.877252 5.392056 2.860524 1.101018 28 H 3.180413 5.671965 5.618959 3.507123 1.103227 29 H 2.155711 2.807454 5.399114 5.921727 4.236908 30 H 2.165643 4.131812 5.921965 5.433081 2.968912 31 H 2.131845 3.641702 5.587783 5.515048 3.495578 16 17 18 19 20 16 C 0.000000 17 H 4.241749 0.000000 18 H 3.082841 1.777172 0.000000 19 H 3.268761 1.785669 1.784359 0.000000 20 H 5.427285 2.211661 3.695323 3.637274 0.000000 21 H 5.552345 3.206695 4.615064 3.919396 1.781129 22 H 5.931871 3.803483 5.000341 4.917601 1.778213 23 H 5.412372 6.117653 6.352935 6.485305 5.025234 24 H 5.928644 5.387958 6.112069 6.040609 3.814047 25 H 5.524777 5.995898 6.495876 6.132688 4.875863 26 H 2.894162 6.231545 5.435170 5.729931 6.519681 27 H 4.194370 6.513303 6.149356 6.366801 6.181525 28 H 3.619163 6.451761 6.057654 5.852919 6.446386 29 H 1.099616 3.877507 2.407785 2.882212 5.430983 30 H 1.100597 5.164446 3.894314 4.335093 6.216430 31 H 1.103131 4.713963 3.736490 3.408722 5.922602 21 22 23 24 25 21 H 0.000000 22 H 1.783689 0.000000 23 H 4.636464 3.742967 0.000000 24 H 3.258798 2.227680 1.783882 0.000000 25 H 3.876860 3.594039 1.779895 1.783033 0.000000 26 H 6.386048 6.217921 3.875320 5.178991 4.441105 27 H 5.880941 5.410474 2.299819 3.877337 3.126232 28 H 5.829778 5.901729 3.445259 4.599689 3.339209 29 H 5.815222 6.233388 6.213716 6.568225 6.375171 30 H 6.391414 6.555975 5.464719 6.281169 5.821995 31 H 5.762240 6.403500 5.858373 6.333887 5.669972 26 27 28 29 30 26 H 0.000000 27 H 1.784118 0.000000 28 H 1.781914 1.782321 0.000000 29 H 3.873962 5.159220 4.710037 0.000000 30 H 2.300729 3.881097 3.470532 1.783577 0.000000 31 H 3.269584 4.576000 3.563350 1.784958 1.781278 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.172294 -0.097592 -0.469710 2 16 0 1.393609 -1.628647 0.166221 3 16 0 3.312363 -0.927092 -0.436684 4 16 0 3.242395 0.921045 0.318888 5 16 0 1.355730 1.576079 -0.439599 6 8 0 -0.628895 -0.433412 -2.079129 7 6 0 -0.965162 0.559582 1.631052 8 6 0 -1.606428 1.373515 0.618268 9 6 0 -2.441868 0.503456 -0.169566 10 6 0 -2.262769 -0.835974 0.299061 11 6 0 -1.357498 -0.798961 1.424685 12 6 0 -0.018287 1.032837 2.700000 13 6 0 -1.560789 2.870616 0.532896 14 6 0 -3.288843 0.889522 -1.343832 15 6 0 -2.898293 -2.061195 -0.285835 16 6 0 -1.002261 -1.959438 2.303614 17 1 0 0.273684 2.079161 2.536248 18 1 0 0.904250 0.427549 2.717639 19 1 0 -0.493860 0.955560 3.692539 20 1 0 -0.595610 3.262660 0.882433 21 1 0 -2.353624 3.304291 1.165407 22 1 0 -1.715561 3.220190 -0.498128 23 1 0 -3.132228 0.192697 -2.182512 24 1 0 -3.061326 1.906346 -1.691983 25 1 0 -4.356173 0.850104 -1.069947 26 1 0 -2.291810 -2.957339 -0.087500 27 1 0 -3.016190 -1.957801 -1.375629 28 1 0 -3.898638 -2.224516 0.149763 29 1 0 -0.070416 -1.769809 2.855756 30 1 0 -0.880026 -2.889440 1.727880 31 1 0 -1.811607 -2.118841 3.036040 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5110646 0.2813834 0.2613590 Standard basis: def2TZVPP (5D, 7F) There are 884 symmetry adapted cartesian basis functions of A symmetry. There are 775 symmetry adapted basis functions of A symmetry. 775 basis functions, 1192 primitive gaussians, 884 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1962.8272141669 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36757 LenP2D= 76767. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 775 RedAO= T EigKep= 5.80D-06 NBF= 775 NBsUse= 775 1.00D-06 EigRej= -1.00D+00 NBFU= 775 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999944 0.009948 -0.001814 -0.003271 Ang= 1.22 deg. ExpMin= 4.40D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 75. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 18510768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2306 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1605 927. EnCoef did 5 forward-backward iterations Error on total polarization charges = 0.01882 SCF Done: E(RMN15L) = -2135.88481635 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36757 LenP2D= 76767. LDataN: DoStor=T MaxTD1=10 Len= 848 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.000832688 0.000581597 -0.000568523 2 16 0.000883206 -0.000313527 -0.000379065 3 16 -0.000236198 0.000407190 0.000290194 4 16 -0.000293321 -0.000897579 0.000046252 5 16 0.000851870 0.000631582 -0.000340083 6 8 -0.000291554 0.000077496 -0.000133977 7 6 0.000637675 0.000289328 -0.000172290 8 6 0.000036382 -0.000595414 0.000045184 9 6 -0.000602345 -0.000411781 0.000750970 10 6 -0.000526133 -0.000213626 0.000291100 11 6 0.000082756 -0.000173904 -0.000315629 12 6 0.000375676 0.000208059 -0.000373284 13 6 0.000414565 -0.000478319 0.000152297 14 6 -0.000263448 -0.000279429 0.000184735 15 6 -0.000270253 0.000272617 0.000574891 16 6 0.000110020 0.000651547 -0.000242514 17 1 0.000060848 0.000159250 0.000085768 18 1 -0.000170953 0.000051724 0.000138171 19 1 0.000080695 0.000086468 0.000166699 20 1 -0.000292435 0.000030217 -0.000033041 21 1 0.000032554 0.000071731 0.000137871 22 1 -0.000012139 0.000152047 -0.000176924 23 1 0.000073172 -0.000070978 -0.000171992 24 1 -0.000084981 0.000116081 -0.000102930 25 1 0.000075823 0.000098482 -0.000035144 26 1 -0.000078682 -0.000187150 -0.000099741 27 1 0.000076543 0.000085121 -0.000171576 28 1 0.000045841 -0.000116866 0.000089263 29 1 -0.000139305 -0.000080349 0.000230893 30 1 0.000156880 -0.000105586 -0.000013393 31 1 0.000099926 -0.000046031 0.000145815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000897579 RMS 0.000327859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852306 RMS 0.000192595 Search for a local minimum. Step number 15 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= 3.34D-05 DEPred=-7.38D-05 R=-4.53D-01 Trust test=-4.53D-01 RLast= 2.30D-01 DXMaxT set to 4.42D-01 ITU= -1 1 -1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00146 0.00256 0.00589 0.00796 0.00855 Eigenvalues --- 0.00875 0.01060 0.01972 0.02063 0.02654 Eigenvalues --- 0.02789 0.02958 0.03862 0.04182 0.04353 Eigenvalues --- 0.04608 0.04765 0.05177 0.05200 0.05746 Eigenvalues --- 0.05754 0.05774 0.05813 0.05819 0.05852 Eigenvalues --- 0.05913 0.05939 0.05975 0.06013 0.06036 Eigenvalues --- 0.07098 0.08143 0.08525 0.09406 0.09745 Eigenvalues --- 0.13303 0.14783 0.15976 0.15991 0.15992 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16006 0.16017 0.16023 0.16099 0.16150 Eigenvalues --- 0.16635 0.16761 0.18361 0.19543 0.21824 Eigenvalues --- 0.22084 0.22435 0.22954 0.23302 0.25136 Eigenvalues --- 0.30868 0.31785 0.32549 0.32676 0.33091 Eigenvalues --- 0.33419 0.34042 0.34222 0.36270 0.37326 Eigenvalues --- 0.38040 0.43984 0.51638 0.57396 0.57478 Eigenvalues --- 0.57572 0.57648 0.57672 0.57724 0.57773 Eigenvalues --- 0.57807 0.57853 0.57929 0.57955 0.57989 Eigenvalues --- 0.58022 0.58231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.20726426D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 26 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.25506 0.49016 0.02814 0.22663 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02739727 RMS(Int)= 0.00052897 Iteration 2 RMS(Cart)= 0.00063064 RMS(Int)= 0.00008395 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00008395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30948 0.00014 -0.00150 -0.00068 -0.00217 4.30732 R2 4.28303 0.00040 -0.00243 0.00002 -0.00240 4.28063 R3 3.22446 -0.00004 0.00061 0.00074 0.00135 3.22580 R4 4.42120 -0.00041 -0.00990 -0.00797 -0.01794 4.40326 R5 4.39319 0.00001 0.00270 0.00722 0.00981 4.40300 R6 4.47283 0.00054 0.00679 0.01113 0.01782 4.49065 R7 4.43434 0.00018 0.00566 0.00616 0.01175 4.44609 R8 4.42590 -0.00036 -0.00871 -0.01456 -0.02337 4.40253 R9 4.02529 -0.00008 0.00020 -0.00017 0.00002 4.02531 R10 3.77539 0.00037 -0.00026 -0.00144 -0.00171 3.77368 R11 4.03706 -0.00076 0.00364 0.00157 0.00521 4.04228 R12 2.73811 0.00085 -0.00065 -0.00157 -0.00206 2.73605 R13 2.70049 0.00020 0.00240 0.00466 0.00714 2.70763 R14 2.84289 0.00027 0.00234 -0.00195 0.00039 2.84328 R15 2.72255 0.00056 0.00122 -0.00017 0.00128 2.72383 R16 2.83502 0.00026 0.00143 -0.00232 -0.00090 2.83412 R17 2.70288 0.00016 -0.00202 0.00149 -0.00043 2.70245 R18 2.83164 0.00009 0.00204 -0.00302 -0.00098 2.83065 R19 2.73058 0.00077 0.00086 -0.00138 -0.00035 2.73024 R20 2.83280 0.00039 0.00242 -0.00376 -0.00134 2.83146 R21 2.83170 0.00029 0.00204 -0.00129 0.00075 2.83245 R22 2.07600 -0.00009 0.00031 -0.00010 0.00022 2.07621 R23 2.08535 -0.00004 0.00021 -0.00031 -0.00011 2.08525 R24 2.08494 -0.00017 -0.00056 0.00078 0.00022 2.08516 R25 2.07650 -0.00026 -0.00036 -0.00011 -0.00047 2.07604 R26 2.08447 -0.00015 -0.00052 0.00050 -0.00001 2.08446 R27 2.07798 -0.00023 0.00001 0.00034 0.00035 2.07833 R28 2.08168 -0.00019 -0.00016 0.00050 0.00034 2.08202 R29 2.07604 -0.00015 0.00030 -0.00025 0.00005 2.07608 R30 2.08364 -0.00010 -0.00049 0.00080 0.00031 2.08395 R31 2.07890 -0.00020 -0.00029 -0.00013 -0.00041 2.07848 R32 2.08062 -0.00018 0.00013 0.00043 0.00056 2.08119 R33 2.08480 -0.00007 -0.00086 0.00092 0.00006 2.08486 R34 2.07797 -0.00025 0.00030 -0.00035 -0.00005 2.07793 R35 2.07983 -0.00012 -0.00015 0.00050 0.00036 2.08018 R36 2.08462 -0.00016 -0.00072 0.00068 -0.00004 2.08458 A1 1.59994 -0.00041 -0.00002 0.00047 0.00043 1.60036 A2 1.89087 0.00023 -0.00121 0.00012 -0.00117 1.88969 A3 1.74253 -0.00023 -0.00670 -0.00406 -0.01059 1.73194 A4 2.37162 -0.00001 -0.00746 -0.00530 -0.01275 2.35887 A5 2.48740 0.00029 0.00872 0.01004 0.01864 2.50604 A6 1.88505 0.00034 0.01283 0.01324 0.02613 1.91118 A7 1.49159 0.00003 0.00321 0.00356 0.00706 1.49865 A8 1.91588 0.00017 0.00138 0.00095 0.00226 1.91814 A9 1.57992 -0.00012 0.00823 0.00923 0.01768 1.59759 A10 1.51316 -0.00001 -0.00313 -0.00224 -0.00513 1.50803 A11 2.04570 0.00008 -0.01004 -0.01024 -0.02020 2.02550 A12 2.54744 0.00010 -0.00137 -0.00035 -0.00216 2.54528 A13 2.15503 -0.00001 0.01428 0.01567 0.03006 2.18509 A14 2.51756 0.00008 0.00027 -0.00329 -0.00334 2.51422 A15 1.98328 -0.00012 0.00891 0.00521 0.01414 1.99742 A16 1.48368 -0.00023 0.00170 -0.00146 0.00044 1.48412 A17 1.57949 -0.00028 -0.01152 -0.01337 -0.02475 1.55474 A18 2.17556 -0.00012 -0.01555 -0.01702 -0.03268 2.14288 A19 1.03544 0.00032 0.00056 -0.00050 0.00015 1.03559 A20 1.03829 0.00028 0.00105 0.00029 0.00140 1.03969 A21 1.04284 0.00010 -0.00104 -0.00165 -0.00262 1.04022 A22 1.04580 0.00019 0.00096 0.00170 0.00272 1.04852 A23 1.03357 0.00019 0.00010 0.00094 0.00110 1.03467 A24 1.89492 0.00024 -0.00070 0.00107 0.00041 1.89533 A25 1.73765 -0.00014 -0.00008 0.00075 0.00069 1.73835 A26 1.75208 -0.00005 -0.00112 0.00103 -0.00011 1.75197 A27 1.95378 0.00038 0.00062 -0.00048 0.00016 1.95395 A28 2.10957 -0.00020 -0.00456 -0.00721 -0.01175 2.09782 A29 1.88766 -0.00019 -0.00049 0.00014 -0.00036 1.88730 A30 2.21243 0.00021 0.00022 0.00011 0.00040 2.21283 A31 2.18276 -0.00002 0.00024 -0.00042 -0.00027 2.18249 A32 2.19701 0.00007 0.00646 -0.00583 0.00068 2.19768 A33 1.87510 0.00010 0.00023 0.00074 0.00096 1.87606 A34 2.19800 0.00009 0.00012 0.00343 0.00351 2.20151 A35 2.20083 -0.00018 -0.00097 -0.00269 -0.00361 2.19722 A36 2.10371 0.00033 -0.00034 0.00181 0.00151 2.10522 A37 1.88995 -0.00007 0.00051 -0.00046 0.00001 1.88996 A38 2.21519 0.00011 -0.00257 0.00377 0.00126 2.21645 A39 2.17586 -0.00004 0.00194 -0.00330 -0.00138 2.17448 A40 2.10255 0.00010 -0.00165 -0.00202 -0.00360 2.09894 A41 1.88567 0.00005 0.00035 0.00129 0.00165 1.88732 A42 2.19503 -0.00015 0.00140 -0.00498 -0.00361 2.19142 A43 2.20246 0.00009 -0.00184 0.00362 0.00173 2.20419 A44 2.19738 -0.00016 0.00069 -0.00612 -0.00534 2.19204 A45 1.88478 0.00011 -0.00039 -0.00151 -0.00189 1.88289 A46 2.19746 -0.00012 -0.00622 0.00626 0.00004 2.19750 A47 2.19643 0.00003 0.00609 -0.00500 0.00110 2.19752 A48 1.94012 0.00013 -0.00120 0.00048 -0.00073 1.93940 A49 1.94442 -0.00037 0.00071 -0.00006 0.00065 1.94507 A50 1.92397 0.00006 -0.00154 0.00366 0.00212 1.92610 A51 1.87823 0.00007 0.00048 -0.00149 -0.00102 1.87722 A52 1.89164 0.00004 0.00158 -0.00209 -0.00051 1.89112 A53 1.88342 0.00007 0.00008 -0.00070 -0.00062 1.88280 A54 1.94406 -0.00007 0.00024 0.00138 0.00162 1.94568 A55 1.91542 -0.00001 -0.00333 0.00239 -0.00094 1.91448 A56 1.94584 -0.00003 0.00036 -0.00065 -0.00029 1.94555 A57 1.88458 0.00002 0.00165 -0.00113 0.00053 1.88512 A58 1.88437 0.00009 0.00054 -0.00116 -0.00062 1.88375 A59 1.88756 0.00002 0.00064 -0.00097 -0.00032 1.88724 A60 1.93189 -0.00003 -0.00123 -0.00052 -0.00175 1.93013 A61 1.94954 -0.00005 -0.00210 0.00323 0.00114 1.95068 A62 1.92121 -0.00009 0.00039 0.00145 0.00184 1.92304 A63 1.89101 0.00005 0.00045 0.00005 0.00050 1.89151 A64 1.87981 0.00007 0.00188 -0.00299 -0.00110 1.87871 A65 1.88839 0.00007 0.00078 -0.00148 -0.00070 1.88769 A66 1.94092 0.00001 -0.00166 0.00280 0.00115 1.94207 A67 1.93354 -0.00005 -0.00064 0.00007 -0.00057 1.93297 A68 1.92981 -0.00003 -0.00148 0.00137 -0.00011 1.92970 A69 1.89018 0.00003 0.00038 0.00039 0.00078 1.89096 A70 1.88400 0.00003 0.00226 -0.00215 0.00011 1.88411 A71 1.88349 0.00001 0.00132 -0.00272 -0.00140 1.88209 A72 1.94106 -0.00009 -0.00309 0.00234 -0.00075 1.94031 A73 1.95401 -0.00008 0.00081 -0.00067 0.00013 1.95414 A74 1.90436 -0.00004 -0.00103 0.00291 0.00189 1.90625 A75 1.89048 0.00001 0.00094 -0.00219 -0.00125 1.88923 A76 1.88944 0.00011 -0.00037 0.00043 0.00007 1.88951 A77 1.88252 0.00009 0.00287 -0.00297 -0.00010 1.88243 D1 -0.44310 -0.00018 -0.00360 0.00203 -0.00152 -0.44462 D2 1.50261 -0.00012 -0.00235 0.00323 0.00086 1.50347 D3 -2.02821 0.00002 -0.01173 -0.00730 -0.01917 -2.04738 D4 -1.96114 0.00026 0.00068 0.00463 0.00502 -1.95613 D5 -2.92429 0.00002 0.00540 0.00808 0.01379 -2.91050 D6 -3.09215 -0.00022 -0.01095 -0.00672 -0.01761 -3.10976 D7 -2.59771 -0.00021 -0.01789 -0.01360 -0.03153 -2.62924 D8 -0.10389 0.00008 0.00355 -0.00062 0.00287 -0.10102 D9 -2.02689 -0.00003 0.00464 -0.00108 0.00360 -2.02329 D10 1.63899 -0.00016 -0.00286 -0.00439 -0.00713 1.63186 D11 2.26747 0.00009 -0.00385 -0.00591 -0.00983 2.25764 D12 2.60455 0.00011 0.00591 0.00427 0.00998 2.61453 D13 2.10484 0.00013 0.02947 0.02787 0.05722 2.16206 D14 1.39121 -0.00016 0.00720 0.00364 0.01113 1.40234 D15 0.92821 -0.00053 -0.01779 -0.01749 -0.03528 0.89293 D16 -0.67374 -0.00008 -0.01902 -0.01951 -0.03845 -0.71219 D17 -2.87760 -0.00031 -0.03649 -0.03398 -0.07038 -2.94798 D18 -2.79872 -0.00015 -0.00109 -0.00085 -0.00197 -2.80069 D19 2.76403 -0.00000 0.00088 0.00017 0.00101 2.76504 D20 2.01855 -0.00044 -0.02329 -0.01970 -0.04278 1.97577 D21 0.46534 0.00017 -0.02066 -0.01846 -0.03918 0.42616 D22 -1.45728 0.00000 -0.02165 -0.01902 -0.04076 -1.49804 D23 -2.78137 0.00022 0.00066 0.00310 0.00376 -2.77761 D24 2.77288 0.00006 0.00019 0.00281 0.00302 2.77590 D25 -2.37213 -0.00027 -0.02929 -0.01956 -0.04910 -2.42123 D26 1.53022 0.00003 -0.02315 -0.01716 -0.04021 1.49001 D27 -0.38421 -0.00005 -0.02467 -0.01654 -0.04121 -0.42542 D28 2.80362 0.00004 -0.00398 0.00307 -0.00086 2.80275 D29 -2.75355 0.00005 -0.00185 0.00623 0.00444 -2.74911 D30 -1.18882 -0.00029 -0.01308 -0.01818 -0.03114 -1.21996 D31 2.95809 -0.00016 -0.03687 -0.04470 -0.08150 2.87659 D32 0.72218 -0.00010 -0.01700 -0.02106 -0.03825 0.68392 D33 -2.77666 0.00009 0.00220 -0.00566 -0.00347 -2.78013 D34 2.76986 -0.00010 0.00172 -0.00564 -0.00393 2.76594 D35 -0.13738 -0.00034 -0.01010 -0.02301 -0.03300 -0.17037 D36 -1.69072 0.00015 -0.01106 -0.02451 -0.03574 -1.72646 D37 1.76847 -0.00005 -0.01172 -0.02302 -0.03457 1.73390 D38 -2.78036 -0.00004 0.00758 -0.00715 0.00042 -2.77995 D39 2.77499 -0.00006 0.00834 -0.00489 0.00338 2.77837 D40 0.88422 0.00009 0.00322 -0.00275 0.00043 0.88465 D41 -0.87198 0.00013 0.00017 0.00207 0.00225 -0.86973 D42 0.63981 -0.00008 -0.00250 -0.00082 -0.00328 0.63654 D43 0.04487 -0.00010 -0.00230 0.00110 -0.00120 0.04367 D44 3.04745 0.00000 -0.00684 0.01186 0.00503 3.05248 D45 -3.12365 -0.00026 -0.00337 -0.00584 -0.00923 -3.13288 D46 -0.12106 -0.00016 -0.00791 0.00491 -0.00300 -0.12406 D47 -0.01766 0.00011 -0.00023 -0.00526 -0.00549 -0.02314 D48 -3.06178 -0.00013 0.00448 -0.00218 0.00228 -3.05950 D49 -3.13290 0.00026 0.00082 0.00153 0.00235 -3.13055 D50 0.10616 0.00002 0.00552 0.00461 0.01012 0.11628 D51 1.39297 -0.00004 0.02381 -0.01469 0.00911 1.40209 D52 -0.70176 0.00003 0.02354 -0.01308 0.01046 -0.69131 D53 -2.79223 0.00014 0.02399 -0.01458 0.00940 -2.78282 D54 -0.15925 -0.00005 0.02129 -0.01690 0.00440 -0.15485 D55 -2.25399 0.00001 0.02103 -0.01529 0.00574 -2.24824 D56 1.93874 0.00012 0.02147 -0.01679 0.00469 1.94342 D57 2.95109 -0.00024 0.02004 -0.02495 -0.00492 2.94617 D58 0.85635 -0.00017 0.01978 -0.02334 -0.00357 0.85278 D59 -1.23411 -0.00006 0.02022 -0.02485 -0.00463 -1.23874 D60 -0.05518 0.00006 0.00392 0.00356 0.00749 -0.04769 D61 -3.12793 0.00003 0.00565 0.00360 0.00926 -3.11867 D62 -3.05747 -0.00007 0.00838 -0.00784 0.00055 -3.05692 D63 0.15296 -0.00010 0.01012 -0.00780 0.00233 0.15528 D64 -1.04152 0.00006 0.00937 -0.02878 -0.01943 -1.06095 D65 -3.12758 0.00009 0.00932 -0.02981 -0.02050 3.13510 D66 1.06469 0.00010 0.01048 -0.02976 -0.01930 1.04539 D67 0.59424 -0.00020 0.00777 -0.03811 -0.03034 0.56390 D68 -1.49182 -0.00017 0.00771 -0.03913 -0.03142 -1.52324 D69 2.70045 -0.00016 0.00887 -0.03909 -0.03021 2.67024 D70 -2.71170 -0.00005 0.00250 -0.02500 -0.02249 -2.73419 D71 1.48542 -0.00002 0.00245 -0.02602 -0.02357 1.46186 D72 -0.60549 -0.00002 0.00360 -0.02597 -0.02236 -0.62785 D73 0.04460 0.00001 -0.00411 -0.00681 -0.01093 0.03367 D74 -3.09001 0.00009 0.00288 0.00238 0.00523 -3.08479 D75 3.11929 0.00004 -0.00601 -0.00651 -0.01253 3.10676 D76 -0.01533 0.00012 0.00097 0.00268 0.00363 -0.01170 D77 0.77974 -0.00001 0.01735 -0.00843 0.00892 0.78866 D78 -1.32906 -0.00002 0.01905 -0.01033 0.00872 -1.32034 D79 2.85593 -0.00001 0.01916 -0.01155 0.00761 2.86354 D80 2.30965 -0.00002 0.01402 -0.00593 0.00809 2.31774 D81 0.20085 -0.00003 0.01571 -0.00782 0.00789 0.20875 D82 -1.89735 -0.00001 0.01583 -0.00904 0.00679 -1.89056 D83 -0.75245 -0.00005 0.01612 -0.00605 0.01007 -0.74238 D84 -2.86125 -0.00006 0.01781 -0.00794 0.00987 -2.85138 D85 1.32373 -0.00004 0.01793 -0.00916 0.00876 1.33250 D86 -0.01658 -0.00007 0.00267 0.00748 0.01015 -0.00643 D87 3.02762 0.00016 -0.00292 0.00519 0.00230 3.02993 D88 3.11800 -0.00015 -0.00432 -0.00181 -0.00619 3.11182 D89 -0.12098 0.00007 -0.00991 -0.00409 -0.01403 -0.13501 D90 1.10744 -0.00008 0.00089 0.04153 0.04241 1.14985 D91 -0.99563 -0.00009 0.00193 0.03912 0.04104 -0.95459 D92 -3.08297 -0.00005 0.00166 0.04158 0.04323 -3.03974 D93 2.68666 0.00009 0.00202 0.04011 0.04213 2.72878 D94 0.58359 0.00008 0.00306 0.03769 0.04075 0.62434 D95 -1.50375 0.00012 0.00279 0.04015 0.04294 -1.46080 D96 -0.44672 0.00019 0.01022 0.05096 0.06118 -0.38554 D97 -2.54978 0.00017 0.01126 0.04854 0.05981 -2.48998 D98 1.64607 0.00021 0.01099 0.05100 0.06200 1.70806 D99 1.18161 -0.00016 -0.02675 0.03973 0.01300 1.19461 D100 -0.93600 -0.00006 -0.02633 0.04136 0.01504 -0.92096 D101 -3.01851 -0.00010 -0.02974 0.04357 0.01384 -3.00467 D102 -0.44571 0.00016 -0.02055 0.03824 0.01770 -0.42801 D103 -2.56331 0.00026 -0.02013 0.03986 0.01974 -2.54357 D104 1.63736 0.00021 -0.02354 0.04207 0.01854 1.65590 D105 2.81032 -0.00013 -0.01448 0.04150 0.02700 2.83732 D106 0.69271 -0.00003 -0.01406 0.04313 0.02905 0.72176 D107 -1.38980 -0.00007 -0.01747 0.04533 0.02784 -1.36196 Item Value Threshold Converged? Maximum Force 0.000852 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.145589 0.001800 NO RMS Displacement 0.027334 0.001200 NO Predicted change in Energy=-1.183856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.072319 -2.006457 10.749823 2 16 0 1.911212 0.088035 10.426212 3 16 0 3.934171 0.119910 11.092521 4 16 0 4.630024 -1.480027 10.121037 5 16 0 3.140284 -2.924480 10.640557 6 8 0 0.477020 -2.103715 12.346721 7 6 0 0.632515 -2.579445 8.534502 8 6 0 0.387157 -3.744815 9.357911 9 6 0 -0.738688 -3.446098 10.206937 10 6 0 -1.141842 -2.096557 9.959313 11 6 0 -0.296432 -1.558420 8.918602 12 6 0 1.701128 -2.425476 7.486565 13 6 0 1.056833 -5.079951 9.222999 14 6 0 -1.343799 -4.336902 11.248120 15 6 0 -2.232085 -1.366202 10.682487 16 6 0 -0.458739 -0.223479 8.256639 17 1 0 2.404928 -3.268760 7.511978 18 1 0 2.284017 -1.500780 7.637599 19 1 0 1.249017 -2.380439 6.481031 20 1 0 2.090995 -4.977116 8.866860 21 1 0 0.505929 -5.700327 8.496120 22 1 0 1.080954 -5.617018 10.182451 23 1 0 -1.503913 -3.782582 12.186717 24 1 0 -0.705156 -5.204613 11.462987 25 1 0 -2.324825 -4.708155 10.907702 26 1 0 -2.086558 -0.277302 10.628939 27 1 0 -2.261561 -1.660196 11.743428 28 1 0 -3.215107 -1.600069 10.239591 29 1 0 0.462650 0.076793 7.737040 30 1 0 -0.719769 0.565189 8.978855 31 1 0 -1.271177 -0.283344 7.512857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.279334 0.000000 3 S 3.581770 2.130105 0.000000 4 S 3.650995 3.153393 1.996945 0.000000 5 S 2.265212 3.260646 3.178496 2.139082 0.000000 6 O 1.707022 3.247926 4.297605 4.752904 3.267663 7 C 2.330104 3.511279 4.973018 4.439131 3.292934 8 C 2.329968 4.260839 5.525059 4.869655 3.146083 9 C 2.376350 4.422686 5.944433 5.718031 3.937834 10 C 2.352771 3.783064 5.653564 5.806953 4.414312 11 C 2.329718 3.139649 5.043879 5.071682 4.079493 12 C 3.349602 3.873423 4.946553 4.051265 3.502548 13 C 3.431879 5.374548 6.229987 5.151079 3.316066 14 C 3.393656 5.554340 6.909728 6.717039 4.740366 15 C 3.366533 4.398567 6.356050 6.885980 5.593955 16 C 3.426239 3.228119 5.240019 5.563308 5.092291 17 H 3.721947 4.472649 5.161584 3.867532 3.232225 18 H 3.377848 3.231049 4.157659 3.416379 3.431890 19 H 4.288783 4.700672 5.893016 5.048920 4.601578 20 H 3.661702 5.302797 5.859226 4.499917 2.908663 21 H 4.364018 6.261407 7.236664 6.120412 4.386771 22 H 3.654878 5.770301 6.471585 5.451088 3.420593 23 H 3.443291 5.453818 6.782290 6.869787 4.969458 24 H 3.727764 5.994365 7.071856 6.643607 4.545636 25 H 4.343349 6.417108 7.906920 7.707760 5.755022 26 H 3.603206 4.019544 6.051600 6.842294 5.858973 27 H 3.495984 4.712049 6.479163 7.082271 5.656383 28 H 4.336763 5.400340 7.402567 7.846945 6.504294 29 H 3.713285 3.054522 4.828309 5.047191 4.960622 30 H 3.600176 3.040490 5.130791 5.840186 5.462513 31 H 4.351900 4.330492 6.330265 6.561923 6.018230 6 7 8 9 10 6 O 0.000000 7 C 3.844933 0.000000 8 C 3.410905 1.447856 0.000000 9 C 2.803322 2.329876 1.441390 0.000000 10 C 2.884525 2.326286 2.327290 1.430075 0.000000 11 C 3.556343 1.432818 2.332511 2.327816 1.444779 12 C 5.022259 1.504598 2.639907 3.794048 3.782215 13 C 4.353367 2.628042 1.499752 2.619447 3.778488 14 C 3.083736 3.789221 2.630527 1.497916 2.592481 15 C 3.263871 3.780440 3.777926 2.604294 1.498342 16 C 4.597793 2.611248 3.785253 3.777209 2.621859 17 H 5.333750 2.159203 2.775877 4.144463 4.465768 18 H 5.079822 2.166890 3.404885 4.418428 4.181125 19 H 5.922742 2.153235 3.298599 4.355339 4.230276 20 H 4.792784 2.826031 2.159343 3.485244 4.465681 21 H 5.269116 3.123684 2.140285 3.091523 4.224127 22 H 4.170384 3.484778 2.160177 2.832771 4.169444 23 H 2.601594 4.398924 3.402898 2.149027 2.816932 24 H 3.434253 4.154142 2.784871 2.161287 3.480194 25 H 4.087080 4.348487 3.268750 2.144688 3.019824 26 H 3.585874 4.132782 4.445045 3.469309 2.156519 27 H 2.839102 4.417907 4.129411 2.805244 2.151104 28 H 4.280825 4.320961 4.284110 3.088939 2.150229 29 H 5.099409 2.778561 4.151819 4.467031 3.498048 30 H 4.460703 3.451789 4.465994 4.195113 2.867810 31 H 5.453089 3.152758 4.258647 4.188630 3.047886 11 12 13 14 15 11 C 0.000000 12 C 2.606293 0.000000 13 C 3.784859 3.236751 0.000000 14 C 3.774068 5.203310 3.227425 0.000000 15 C 2.625831 5.177465 5.170978 3.151832 0.000000 16 C 1.498868 3.179124 5.178429 5.162609 3.214858 17 H 3.493021 1.098684 2.832908 5.399318 5.930745 18 H 2.881494 1.103464 4.102431 5.851538 5.448360 19 H 3.000979 1.103418 3.852621 5.768499 5.549682 20 H 4.170128 2.927128 1.098591 4.228249 5.918126 21 H 4.240008 3.629374 1.103048 3.585238 5.573290 22 H 4.468414 4.223548 1.099804 2.941731 5.412550 23 H 4.133458 5.848543 4.126040 1.101757 2.937998 24 H 4.464938 5.415325 2.852664 1.098616 4.204057 25 H 4.241665 5.755267 3.796322 1.102781 3.350816 26 H 2.787664 5.369891 5.909569 4.173179 1.099886 27 H 3.442634 5.865956 5.390642 2.872693 1.101316 28 H 3.203968 5.694719 5.602902 3.465426 1.103260 29 H 2.155508 2.803197 5.399364 5.922131 4.244937 30 H 2.166232 4.126954 5.923135 5.437782 2.986593 31 H 2.133557 3.663881 5.599255 5.512603 3.484605 16 17 18 19 20 16 C 0.000000 17 H 4.246038 0.000000 18 H 3.088270 1.776557 0.000000 19 H 3.274398 1.785524 1.784005 0.000000 20 H 5.428680 2.202894 3.692324 3.625443 0.000000 21 H 5.566309 3.238403 4.640566 3.954038 1.781269 22 H 5.930401 3.794555 4.986687 4.919776 1.777761 23 H 5.404175 6.115245 6.344249 6.488410 5.037035 24 H 5.929004 5.388007 6.106319 6.051003 3.822315 25 H 5.533780 5.997779 6.497865 6.147033 4.872047 26 H 2.877586 6.231991 5.435709 5.723144 6.530323 27 H 4.179955 6.501443 6.127440 6.366767 6.182341 28 H 3.663969 6.466003 6.084454 5.887627 6.437667 29 H 1.099592 3.875025 2.411638 2.869480 5.428627 30 H 1.100786 5.158936 3.884574 4.334970 6.215310 31 H 1.103110 4.735658 3.759935 3.437128 5.930348 21 22 23 24 25 21 H 0.000000 22 H 1.783622 0.000000 23 H 4.619277 3.750170 0.000000 24 H 3.242648 2.236077 1.784368 0.000000 25 H 3.848806 3.598799 1.779455 1.782734 0.000000 26 H 6.378018 6.224552 3.879837 5.184814 4.446002 27 H 5.875940 5.409759 2.296749 3.881229 3.161090 28 H 5.804991 5.881776 3.388635 4.559528 3.301389 29 H 5.826937 6.227504 6.209812 6.568082 6.381131 30 H 6.402504 6.550643 5.459704 6.281858 5.839932 31 H 5.785207 6.411500 5.843269 6.335834 5.675746 26 27 28 29 30 26 H 0.000000 27 H 1.784687 0.000000 28 H 1.781833 1.781683 0.000000 29 H 3.871295 5.146805 4.754001 0.000000 30 H 2.302321 3.869409 3.536172 1.782905 0.000000 31 H 3.221001 4.557884 3.598292 1.784969 1.781350 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.170190 -0.097837 -0.461246 2 16 0 1.400375 -1.624573 0.169441 3 16 0 3.315425 -0.922012 -0.444023 4 16 0 3.248610 0.926636 0.308189 5 16 0 1.353185 1.578473 -0.438904 6 8 0 -0.634233 -0.439926 -2.067970 7 6 0 -0.964857 0.511925 1.642579 8 6 0 -1.587813 1.373005 0.659343 9 6 0 -2.437435 0.548246 -0.162558 10 6 0 -2.292613 -0.809313 0.263085 11 6 0 -1.383916 -0.834013 1.386049 12 6 0 -0.003895 0.926498 2.723548 13 6 0 -1.511500 2.870295 0.619899 14 6 0 -3.265202 0.989547 -1.330380 15 6 0 -2.948715 -1.996672 -0.373104 16 6 0 -1.055297 -2.031984 2.224786 17 1 0 0.309762 1.971571 2.594909 18 1 0 0.906117 0.302442 2.715418 19 1 0 -0.475413 0.824906 3.715960 20 1 0 -0.550495 3.234472 1.008158 21 1 0 -2.315224 3.299918 1.241324 22 1 0 -1.629546 3.252566 -0.404554 23 1 0 -3.122846 0.309299 -2.185287 24 1 0 -3.006676 2.007934 -1.651328 25 1 0 -4.335597 0.974027 -1.065541 26 1 0 -2.389746 -2.920734 -0.164747 27 1 0 -3.012328 -1.868821 -1.465123 28 1 0 -3.974391 -2.125461 0.012362 29 1 0 -0.131889 -1.872727 2.800162 30 1 0 -0.929073 -2.939566 1.614793 31 1 0 -1.878607 -2.214258 2.935974 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5132375 0.2812304 0.2606314 Standard basis: def2TZVPP (5D, 7F) There are 884 symmetry adapted cartesian basis functions of A symmetry. There are 775 symmetry adapted basis functions of A symmetry. 775 basis functions, 1192 primitive gaussians, 884 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1962.6425929255 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36757 LenP2D= 76763. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 775 RedAO= T EigKep= 5.95D-06 NBF= 775 NBsUse= 775 1.00D-06 EigRej= -1.00D+00 NBFU= 775 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999917 -0.012187 0.000954 0.004002 Ang= -1.47 deg. ExpMin= 4.40D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 75. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 18391728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1241. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2016 336. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2303 1881. EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.01883 SCF Done: E(RMN15L) = -2135.88495313 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36757 LenP2D= 76763. LDataN: DoStor=T MaxTD1=10 Len= 848 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.001365213 0.000203930 0.000243285 2 16 0.000805002 -0.000165934 -0.000079653 3 16 -0.000457814 0.000633357 0.000364397 4 16 -0.000440758 -0.001406195 0.000053942 5 16 0.001411821 0.000724309 -0.000507848 6 8 0.000053557 -0.000040592 -0.000158420 7 6 0.000208892 0.000378921 0.000132526 8 6 -0.000483318 0.000060010 0.000073598 9 6 0.000067493 0.000214338 0.000202231 10 6 0.000156476 -0.000261200 0.000005939 11 6 0.000187891 -0.000610549 -0.000452794 12 6 0.000525283 0.000123523 -0.000585872 13 6 0.000465259 -0.000676857 0.000074090 14 6 -0.000426477 -0.000423117 0.000321621 15 6 -0.000606477 0.000407172 0.000570465 16 6 -0.000045929 0.000796472 -0.000375175 17 1 0.000029930 0.000147248 0.000101886 18 1 -0.000411811 0.000070825 0.000117091 19 1 0.000024034 0.000012658 0.000270266 20 1 -0.000269996 0.000052113 -0.000024741 21 1 -0.000000856 0.000100105 0.000173388 22 1 -0.000003634 0.000163272 -0.000155627 23 1 0.000101321 -0.000089569 -0.000172436 24 1 -0.000043562 0.000103985 -0.000174078 25 1 0.000101954 0.000161347 -0.000066121 26 1 -0.000038906 -0.000197830 -0.000100289 27 1 0.000081255 0.000072132 -0.000220979 28 1 0.000131209 -0.000153498 0.000073109 29 1 -0.000100543 -0.000134739 0.000194923 30 1 0.000151835 -0.000212381 -0.000016186 31 1 0.000192087 -0.000053257 0.000117460 ------------------------------------------------------------------- Cartesian Forces: Max 0.001411821 RMS 0.000387569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001122377 RMS 0.000172006 Search for a local minimum. Step number 16 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -1.37D-04 DEPred=-1.18D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 7.4362D-01 8.3203D-01 Trust test= 1.16D+00 RLast= 2.77D-01 DXMaxT set to 7.44D-01 ITU= 1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00088 0.00244 0.00592 0.00693 0.00848 Eigenvalues --- 0.00864 0.01053 0.01974 0.02062 0.02569 Eigenvalues --- 0.02749 0.02979 0.03864 0.04213 0.04465 Eigenvalues --- 0.04630 0.04952 0.05178 0.05302 0.05739 Eigenvalues --- 0.05748 0.05764 0.05806 0.05835 0.05855 Eigenvalues --- 0.05908 0.05937 0.05959 0.06006 0.06035 Eigenvalues --- 0.06478 0.07948 0.08557 0.09082 0.09787 Eigenvalues --- 0.13322 0.14929 0.15919 0.15987 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16012 0.16016 0.16033 0.16150 0.16184 Eigenvalues --- 0.16318 0.16863 0.18078 0.18697 0.21831 Eigenvalues --- 0.22041 0.22322 0.22969 0.23104 0.25083 Eigenvalues --- 0.30737 0.31939 0.32603 0.32841 0.33054 Eigenvalues --- 0.33423 0.33580 0.34468 0.36313 0.37771 Eigenvalues --- 0.40505 0.42719 0.51668 0.57448 0.57545 Eigenvalues --- 0.57559 0.57651 0.57699 0.57718 0.57772 Eigenvalues --- 0.57813 0.57854 0.57936 0.57959 0.57983 Eigenvalues --- 0.58138 0.58231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.90263334D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.34051 1.75426 -1.01412 -1.25591 0.19973 RFO-DIIS coefs: -0.50333 0.47886 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01351274 RMS(Int)= 0.00018447 Iteration 2 RMS(Cart)= 0.00015457 RMS(Int)= 0.00011361 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30732 0.00017 0.00333 -0.00148 0.00186 4.30917 R2 4.28063 0.00070 0.00515 -0.00052 0.00463 4.28526 R3 3.22580 -0.00017 0.00040 -0.00012 0.00028 3.22609 R4 4.40326 -0.00011 -0.00114 -0.00341 -0.00457 4.39869 R5 4.40300 -0.00013 0.00458 -0.00159 0.00285 4.40585 R6 4.49065 0.00013 0.00357 0.00002 0.00344 4.49409 R7 4.44609 0.00010 -0.00259 0.00171 -0.00101 4.44508 R8 4.40253 0.00002 -0.01020 0.00421 -0.00612 4.39641 R9 4.02531 -0.00019 -0.00351 0.00093 -0.00259 4.02272 R10 3.77368 0.00070 0.00114 0.00079 0.00192 3.77560 R11 4.04228 -0.00112 -0.00785 0.00000 -0.00785 4.03443 R12 2.73605 0.00047 -0.00017 0.00102 0.00107 2.73712 R13 2.70763 -0.00031 0.00280 -0.00096 0.00191 2.70954 R14 2.84328 0.00020 -0.00405 0.00314 -0.00091 2.84237 R15 2.72383 0.00003 0.00013 -0.00028 0.00020 2.72403 R16 2.83412 0.00041 -0.00386 0.00264 -0.00122 2.83290 R17 2.70245 -0.00010 0.00451 -0.00266 0.00197 2.70442 R18 2.83065 0.00022 -0.00506 0.00277 -0.00228 2.82837 R19 2.73024 0.00046 -0.00125 0.00145 0.00039 2.73063 R20 2.83146 0.00054 -0.00597 0.00410 -0.00187 2.82958 R21 2.83245 0.00035 -0.00343 0.00297 -0.00046 2.83199 R22 2.07621 -0.00009 -0.00059 0.00020 -0.00040 2.07582 R23 2.08525 -0.00016 -0.00030 -0.00007 -0.00036 2.08488 R24 2.08516 -0.00024 0.00114 -0.00093 0.00021 2.08537 R25 2.07604 -0.00024 0.00010 -0.00051 -0.00041 2.07563 R26 2.08446 -0.00018 0.00093 -0.00077 0.00016 2.08462 R27 2.07833 -0.00021 -0.00019 -0.00017 -0.00036 2.07797 R28 2.08202 -0.00019 0.00021 -0.00034 -0.00013 2.08189 R29 2.07608 -0.00013 -0.00087 0.00027 -0.00060 2.07548 R30 2.08395 -0.00015 0.00112 -0.00080 0.00032 2.08428 R31 2.07848 -0.00020 0.00001 -0.00036 -0.00036 2.07813 R32 2.08119 -0.00022 -0.00022 -0.00010 -0.00032 2.08087 R33 2.08486 -0.00012 0.00160 -0.00100 0.00060 2.08546 R34 2.07793 -0.00023 -0.00090 0.00001 -0.00089 2.07704 R35 2.08018 -0.00021 0.00024 -0.00034 -0.00009 2.08009 R36 2.08458 -0.00020 0.00134 -0.00107 0.00027 2.08484 A1 1.60036 -0.00034 -0.00241 -0.00070 -0.00314 1.59722 A2 1.88969 0.00011 0.00307 -0.00007 0.00287 1.89256 A3 1.73194 -0.00006 -0.00143 -0.00071 -0.00189 1.73006 A4 2.35887 0.00005 -0.00191 -0.00008 -0.00197 2.35690 A5 2.50604 0.00023 0.00404 0.00012 0.00399 2.51002 A6 1.91118 0.00029 0.00377 0.00093 0.00480 1.91598 A7 1.49865 0.00016 -0.00009 0.00099 0.00131 1.49996 A8 1.91814 0.00004 0.00125 -0.00034 0.00085 1.91899 A9 1.59759 -0.00003 0.00132 -0.00066 0.00089 1.59848 A10 1.50803 0.00005 -0.00075 -0.00003 -0.00051 1.50752 A11 2.02550 0.00008 -0.00255 0.00025 -0.00221 2.02329 A12 2.54528 0.00002 0.00078 -0.00043 -0.00011 2.54518 A13 2.18509 -0.00010 0.00304 -0.00048 0.00271 2.18780 A14 2.51422 0.00006 -0.00215 0.00151 -0.00104 2.51318 A15 1.99742 -0.00008 -0.00057 0.00046 -0.00010 1.99732 A16 1.48412 -0.00007 -0.00226 0.00074 -0.00125 1.48287 A17 1.55474 -0.00004 -0.00434 0.00067 -0.00354 1.55120 A18 2.14288 0.00007 -0.00428 0.00070 -0.00373 2.13916 A19 1.03559 0.00013 -0.00015 0.00070 0.00065 1.03624 A20 1.03969 0.00006 0.00049 0.00057 0.00113 1.04083 A21 1.04022 -0.00003 0.00033 -0.00040 0.00005 1.04027 A22 1.04852 0.00000 0.00161 -0.00076 0.00092 1.04944 A23 1.03467 0.00005 0.00179 -0.00091 0.00094 1.03561 A24 1.89533 0.00015 0.00136 0.00034 0.00174 1.89707 A25 1.73835 -0.00006 -0.00073 -0.00076 -0.00149 1.73686 A26 1.75197 -0.00004 0.00207 -0.00124 0.00080 1.75277 A27 1.95395 0.00033 0.00096 0.00074 0.00172 1.95567 A28 2.09782 -0.00008 -0.00585 0.00031 -0.00552 2.09230 A29 1.88730 -0.00011 0.00068 -0.00103 -0.00034 1.88696 A30 2.21283 0.00026 0.00278 -0.00034 0.00256 2.21539 A31 2.18249 -0.00015 -0.00368 0.00152 -0.00241 2.18008 A32 2.19768 -0.00005 -0.00991 0.00388 -0.00598 2.19170 A33 1.87606 0.00007 0.00041 0.00030 0.00065 1.87671 A34 2.20151 0.00003 0.00167 -0.00022 0.00129 2.20280 A35 2.19722 -0.00010 -0.00008 -0.00060 -0.00067 2.19655 A36 2.10522 0.00013 0.00272 0.00052 0.00328 2.10850 A37 1.88996 -0.00003 -0.00095 0.00058 -0.00043 1.88953 A38 2.21645 0.00002 0.00583 -0.00328 0.00264 2.21908 A39 2.17448 0.00002 -0.00479 0.00275 -0.00206 2.17242 A40 2.09894 0.00006 -0.00382 0.00149 -0.00220 2.09674 A41 1.88732 -0.00001 0.00067 -0.00033 0.00035 1.88767 A42 2.19142 -0.00010 -0.00691 0.00250 -0.00449 2.18694 A43 2.20419 0.00011 0.00626 -0.00211 0.00405 2.20824 A44 2.19204 -0.00004 -0.00800 0.00181 -0.00610 2.18593 A45 1.88289 0.00008 -0.00077 0.00061 -0.00016 1.88273 A46 2.19750 -0.00012 0.00984 -0.00445 0.00543 2.20293 A47 2.19752 0.00005 -0.00867 0.00404 -0.00470 2.19282 A48 1.93940 0.00015 0.00214 -0.00084 0.00129 1.94069 A49 1.94507 -0.00050 -0.00181 -0.00037 -0.00219 1.94287 A50 1.92610 -0.00009 0.00567 -0.00316 0.00250 1.92859 A51 1.87722 0.00021 -0.00179 0.00074 -0.00105 1.87617 A52 1.89112 0.00009 -0.00309 0.00276 -0.00033 1.89079 A53 1.88280 0.00016 -0.00141 0.00111 -0.00031 1.88249 A54 1.94568 -0.00009 0.00115 -0.00144 -0.00029 1.94539 A55 1.91448 -0.00004 0.00518 -0.00280 0.00238 1.91686 A56 1.94555 -0.00006 -0.00023 -0.00045 -0.00068 1.94488 A57 1.88512 0.00007 -0.00361 0.00236 -0.00126 1.88386 A58 1.88375 0.00009 -0.00108 0.00142 0.00034 1.88409 A59 1.88724 0.00004 -0.00170 0.00113 -0.00057 1.88667 A60 1.93013 -0.00000 0.00087 -0.00078 0.00008 1.93022 A61 1.95068 -0.00014 0.00553 -0.00356 0.00196 1.95264 A62 1.92304 -0.00014 0.00136 -0.00156 -0.00021 1.92283 A63 1.89151 0.00008 -0.00105 0.00131 0.00026 1.89177 A64 1.87871 0.00009 -0.00470 0.00300 -0.00170 1.87701 A65 1.88769 0.00013 -0.00246 0.00194 -0.00054 1.88715 A66 1.94207 -0.00002 0.00424 -0.00221 0.00202 1.94409 A67 1.93297 -0.00006 0.00056 -0.00116 -0.00060 1.93238 A68 1.92970 -0.00012 0.00423 -0.00297 0.00125 1.93096 A69 1.89096 0.00006 -0.00084 0.00116 0.00032 1.89128 A70 1.88411 0.00009 -0.00469 0.00335 -0.00135 1.88275 A71 1.88209 0.00005 -0.00394 0.00214 -0.00179 1.88030 A72 1.94031 -0.00015 0.00569 -0.00367 0.00201 1.94232 A73 1.95414 -0.00014 -0.00200 0.00028 -0.00172 1.95242 A74 1.90625 -0.00002 0.00389 -0.00192 0.00195 1.90821 A75 1.88923 0.00010 -0.00284 0.00128 -0.00156 1.88767 A76 1.88951 0.00009 0.00024 0.00071 0.00092 1.89043 A77 1.88243 0.00014 -0.00525 0.00359 -0.00166 1.88077 D1 -0.44462 -0.00013 -0.00141 -0.00029 -0.00162 -0.44623 D2 1.50347 -0.00019 -0.00047 -0.00092 -0.00140 1.50207 D3 -2.04738 -0.00004 -0.00229 0.00052 -0.00195 -2.04933 D4 -1.95613 0.00014 0.00213 0.00047 0.00220 -1.95393 D5 -2.91050 0.00002 0.00280 0.00045 0.00373 -2.90677 D6 -3.10976 -0.00009 -0.00269 0.00015 -0.00248 -3.11225 D7 -2.62924 -0.00005 -0.00463 0.00016 -0.00452 -2.63376 D8 -0.10102 0.00002 0.00158 -0.00086 0.00062 -0.10040 D9 -2.02329 0.00003 -0.00098 -0.00046 -0.00136 -2.02465 D10 1.63186 -0.00005 0.00014 -0.00161 -0.00134 1.63052 D11 2.25764 0.00009 -0.00020 -0.00090 -0.00115 2.25649 D12 2.61453 0.00006 0.00205 -0.00126 0.00056 2.61509 D13 2.16206 0.00001 0.00573 -0.00073 0.00488 2.16695 D14 1.40234 -0.00002 -0.00027 -0.00013 -0.00005 1.40229 D15 0.89293 -0.00046 -0.00971 0.00039 -0.00931 0.88362 D16 -0.71219 -0.00011 -0.00753 0.00124 -0.00621 -0.71841 D17 -2.94798 -0.00020 -0.01004 0.00143 -0.00837 -2.95635 D18 -2.80069 -0.00019 -0.00343 0.00071 -0.00277 -2.80346 D19 2.76504 -0.00010 -0.00450 0.00187 -0.00269 2.76235 D20 1.97577 -0.00028 -0.00738 -0.00042 -0.00751 1.96826 D21 0.42616 0.00015 -0.00326 0.00061 -0.00270 0.42345 D22 -1.49804 0.00010 -0.00422 0.00095 -0.00340 -1.50144 D23 -2.77761 0.00010 0.00052 0.00067 0.00121 -2.77640 D24 2.77590 -0.00002 0.00019 0.00050 0.00073 2.77663 D25 -2.42123 -0.00019 -0.00165 -0.00438 -0.00642 -2.42766 D26 1.49001 0.00004 0.00231 -0.00336 -0.00092 1.48909 D27 -0.42542 0.00003 0.00231 -0.00336 -0.00108 -0.42650 D28 2.80275 0.00002 0.00623 -0.00397 0.00234 2.80509 D29 -2.74911 -0.00010 0.00763 -0.00426 0.00345 -2.74566 D30 -1.21996 -0.00016 -0.01217 0.00232 -0.00967 -1.22963 D31 2.87659 0.00001 -0.01486 0.00266 -0.01213 2.86446 D32 0.68392 -0.00003 -0.00973 0.00260 -0.00742 0.67650 D33 -2.78013 0.00005 -0.00844 0.00353 -0.00495 -2.78507 D34 2.76594 -0.00009 -0.00795 0.00283 -0.00513 2.76081 D35 -0.17037 -0.00014 -0.01700 0.00438 -0.01245 -0.18282 D36 -1.72646 0.00016 -0.01360 0.00449 -0.00930 -1.73576 D37 1.73390 0.00011 -0.01394 0.00505 -0.00870 1.72520 D38 -2.77995 -0.00003 -0.01153 0.00490 -0.00663 -2.78657 D39 2.77837 -0.00003 -0.01011 0.00449 -0.00573 2.77264 D40 0.88465 0.00000 -0.00056 0.00135 0.00075 0.88539 D41 -0.86973 0.00009 0.00105 -0.00093 0.00013 -0.86960 D42 0.63654 -0.00010 -0.00198 0.00159 -0.00032 0.63621 D43 0.04367 -0.00008 0.00274 -0.00402 -0.00128 0.04239 D44 3.05248 -0.00001 0.01721 -0.00822 0.00909 3.06157 D45 -3.13288 -0.00012 -0.00713 0.00064 -0.00655 -3.13942 D46 -0.12406 -0.00005 0.00735 -0.00357 0.00382 -0.12024 D47 -0.02314 0.00009 -0.00439 0.00500 0.00060 -0.02254 D48 -3.05950 -0.00005 -0.00763 0.00272 -0.00490 -3.06440 D49 -3.13055 0.00012 0.00514 0.00050 0.00561 -3.12493 D50 0.11628 -0.00001 0.00191 -0.00178 0.00011 0.11640 D51 1.40209 -0.00011 -0.01620 -0.00206 -0.01834 1.38375 D52 -0.69131 -0.00014 -0.01416 -0.00219 -0.01641 -0.70772 D53 -2.78282 0.00004 -0.01494 -0.00124 -0.01625 -2.79907 D54 -0.15485 -0.00010 -0.01647 -0.00254 -0.01897 -0.17382 D55 -2.24824 -0.00013 -0.01443 -0.00267 -0.01705 -2.26529 D56 1.94342 0.00005 -0.01520 -0.00172 -0.01688 1.92655 D57 2.94617 -0.00015 -0.02784 0.00280 -0.02501 2.92116 D58 0.85278 -0.00018 -0.02579 0.00268 -0.02309 0.82969 D59 -1.23874 0.00000 -0.02657 0.00363 -0.02292 -1.26166 D60 -0.04769 0.00003 0.00008 0.00143 0.00150 -0.04619 D61 -3.11867 -0.00004 -0.00117 0.00051 -0.00069 -3.11936 D62 -3.05692 -0.00004 -0.01465 0.00558 -0.00901 -3.06593 D63 0.15528 -0.00012 -0.01590 0.00467 -0.01120 0.14408 D64 -1.06095 -0.00002 -0.02255 -0.00062 -0.02315 -1.08410 D65 3.13510 -0.00003 -0.02216 -0.00082 -0.02297 3.11213 D66 1.04539 -0.00001 -0.02330 -0.00010 -0.02339 1.02200 D67 0.56390 -0.00012 -0.03161 0.00083 -0.03079 0.53311 D68 -1.52324 -0.00013 -0.03122 0.00063 -0.03060 -1.55384 D69 2.67024 -0.00011 -0.03236 0.00135 -0.03102 2.63921 D70 -2.73419 -0.00003 -0.01439 -0.00406 -0.01845 -2.75263 D71 1.46186 -0.00003 -0.01399 -0.00425 -0.01826 1.44360 D72 -0.62785 -0.00002 -0.01514 -0.00354 -0.01868 -0.64653 D73 0.03367 0.00002 -0.00276 0.00162 -0.00115 0.03253 D74 -3.08479 -0.00000 0.00388 -0.00124 0.00253 -3.08226 D75 3.10676 0.00009 -0.00102 0.00221 0.00121 3.10797 D76 -0.01170 0.00007 0.00562 -0.00065 0.00489 -0.00681 D77 0.78866 -0.00001 -0.01348 -0.00324 -0.01674 0.77191 D78 -1.32034 -0.00001 -0.01648 -0.00196 -0.01846 -1.33880 D79 2.86354 0.00001 -0.01789 -0.00101 -0.01893 2.84461 D80 2.31774 -0.00003 -0.00738 -0.00550 -0.01285 2.30489 D81 0.20875 -0.00003 -0.01038 -0.00422 -0.01457 0.19418 D82 -1.89056 -0.00001 -0.01179 -0.00326 -0.01504 -1.90560 D83 -0.74238 -0.00011 -0.00907 -0.00642 -0.01549 -0.75787 D84 -2.85138 -0.00012 -0.01207 -0.00514 -0.01720 -2.86858 D85 1.33250 -0.00009 -0.01348 -0.00418 -0.01767 1.31482 D86 -0.00643 -0.00007 0.00444 -0.00409 0.00034 -0.00609 D87 3.02993 0.00006 0.00895 -0.00246 0.00657 3.03650 D88 3.11182 -0.00005 -0.00223 -0.00113 -0.00354 3.10827 D89 -0.13501 0.00008 0.00227 0.00050 0.00269 -0.13232 D90 1.14985 0.00006 0.02700 0.00271 0.02965 1.17950 D91 -0.95459 0.00004 0.02486 0.00350 0.02830 -0.92629 D92 -3.03974 0.00009 0.02667 0.00349 0.03012 -3.00962 D93 2.72878 0.00009 0.02238 0.00497 0.02737 2.75616 D94 0.62434 0.00006 0.02024 0.00577 0.02602 0.65037 D95 -1.46080 0.00011 0.02205 0.00576 0.02784 -1.43297 D96 -0.38554 0.00006 0.03021 0.00157 0.03181 -0.35373 D97 -2.48998 0.00004 0.02807 0.00236 0.03045 -2.45952 D98 1.70806 0.00009 0.02988 0.00235 0.03227 1.74033 D99 1.19461 -0.00007 0.02849 -0.00405 0.02441 1.21901 D100 -0.92096 0.00001 0.02951 -0.00329 0.02619 -0.89476 D101 -3.00467 -0.00006 0.03474 -0.00667 0.02806 -2.97661 D102 -0.42801 0.00007 0.02351 0.00160 0.02513 -0.40289 D103 -2.54357 0.00014 0.02453 0.00235 0.02691 -2.51666 D104 1.65590 0.00008 0.02976 -0.00103 0.02878 1.68467 D105 2.83732 -0.00009 0.01903 -0.00075 0.01826 2.85558 D106 0.72176 -0.00001 0.02005 0.00001 0.02004 0.74180 D107 -1.36196 -0.00008 0.02528 -0.00337 0.02191 -1.34005 Item Value Threshold Converged? Maximum Force 0.001122 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.053054 0.001800 NO RMS Displacement 0.013511 0.001200 NO Predicted change in Energy=-5.762507D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.069640 -2.004903 10.743765 2 16 0 1.920243 0.084694 10.412244 3 16 0 3.939868 0.113783 11.084381 4 16 0 4.631598 -1.494361 10.121457 5 16 0 3.138207 -2.928472 10.642052 6 8 0 0.468698 -2.096342 12.339052 7 6 0 0.632976 -2.581020 8.531179 8 6 0 0.385075 -3.747091 9.353828 9 6 0 -0.741242 -3.448259 10.202368 10 6 0 -1.144063 -2.097675 9.953876 11 6 0 -0.296934 -1.559155 8.914477 12 6 0 1.706216 -2.421438 7.489515 13 6 0 1.060657 -5.079427 9.228161 14 6 0 -1.350672 -4.336460 11.241515 15 6 0 -2.232875 -1.371647 10.681498 16 6 0 -0.459210 -0.219710 8.262228 17 1 0 2.424839 -3.251281 7.529374 18 1 0 2.271737 -1.485582 7.636385 19 1 0 1.263182 -2.394121 6.479194 20 1 0 2.087464 -4.975509 8.852271 21 1 0 0.502907 -5.716577 8.521156 22 1 0 1.104998 -5.600302 10.195567 23 1 0 -1.498774 -3.785318 12.183866 24 1 0 -0.723813 -5.214260 11.448334 25 1 0 -2.339136 -4.692191 10.905511 26 1 0 -2.107148 -0.281680 10.607346 27 1 0 -2.240724 -1.648214 11.747319 28 1 0 -3.220176 -1.628144 10.260397 29 1 0 0.453534 0.076278 7.726167 30 1 0 -0.697123 0.566785 8.994652 31 1 0 -1.288449 -0.265202 7.535966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.280317 0.000000 3 S 3.583721 2.128732 0.000000 4 S 3.651776 3.151098 1.997959 0.000000 5 S 2.267663 3.258131 3.177047 2.134926 0.000000 6 O 1.707171 3.252152 4.302078 4.754981 3.270860 7 C 2.327686 3.507349 4.971553 4.438331 3.294341 8 C 2.331475 4.261404 5.526094 4.867957 3.147919 9 C 2.378168 4.428240 5.948015 5.717663 3.938734 10 C 2.352235 3.789829 5.658175 5.809503 4.416066 11 C 2.326480 3.140290 5.045562 5.074586 4.081634 12 C 3.341986 3.856015 4.933518 4.042826 3.499452 13 C 3.427804 5.367410 6.221321 5.138316 3.307855 14 C 3.397326 5.561761 6.915141 6.717114 4.742554 15 C 3.363256 4.409287 6.361727 6.888373 5.592296 16 C 3.417941 3.221339 5.237142 5.567566 5.093364 17 H 3.704367 4.437824 5.124162 3.830854 3.209651 18 H 3.372024 3.208537 4.150820 3.427040 3.444813 19 H 4.286667 4.695224 5.887442 5.042010 4.596806 20 H 3.665818 5.297843 5.857867 4.494645 2.915087 21 H 4.363221 6.264168 7.237121 6.118346 4.383666 22 H 3.637123 5.747238 6.440282 5.413053 3.387028 23 H 3.441005 5.459424 6.781643 6.861739 4.961145 24 H 3.743376 6.011940 7.090164 6.654222 4.559618 25 H 4.343666 6.419054 7.909189 7.709214 5.760330 26 H 3.616640 4.048725 6.078681 6.864210 5.875411 27 H 3.477478 4.700961 6.460947 7.063703 5.638579 28 H 4.333371 5.420403 7.414815 7.854142 6.501195 29 H 3.717095 3.060443 4.840819 5.065623 4.973768 30 H 3.576929 3.015391 5.106258 5.823511 5.444309 31 H 4.344780 4.323321 6.330101 6.575906 6.027939 6 7 8 9 10 6 O 0.000000 7 C 3.842109 0.000000 8 C 3.412262 1.448423 0.000000 9 C 2.803045 2.330977 1.441496 0.000000 10 C 2.879248 2.327135 2.327852 1.431116 0.000000 11 C 3.549998 1.433827 2.333502 2.329118 1.444985 12 C 5.015491 1.504118 2.641672 3.795258 3.781796 13 C 4.350501 2.628827 1.499107 2.618516 3.778663 14 C 3.087528 3.789770 2.631261 1.496707 2.590919 15 C 3.251333 3.781476 3.776122 2.601317 1.497352 16 C 4.582931 2.615529 3.787720 3.777197 2.618673 17 H 5.319152 2.159544 2.781204 4.148224 4.466103 18 H 5.073368 2.164758 3.409329 4.417512 4.172902 19 H 5.920964 2.154700 3.296228 4.357860 4.237466 20 H 4.802879 2.819967 2.158402 3.486665 4.465225 21 H 5.261521 3.138269 2.141518 3.085392 4.226304 22 H 4.156578 3.479806 2.158982 2.835478 4.169542 23 H 2.597628 4.397364 3.399921 2.147975 2.819010 24 H 3.454978 4.157478 2.787324 2.161364 3.481827 25 H 4.083798 4.350626 3.274486 2.143604 3.010868 26 H 3.595385 4.135906 4.448770 3.472310 2.156941 27 H 2.809259 4.412691 4.126609 2.806329 2.149679 28 H 4.260025 4.329544 4.278976 3.075922 2.150502 29 H 5.098943 2.782351 4.155974 4.470059 3.498724 30 H 4.431298 3.448572 4.462027 4.192983 2.866916 31 H 5.432336 3.169438 4.269526 4.188196 3.037283 11 12 13 14 15 11 C 0.000000 12 C 2.605121 0.000000 13 C 3.785996 3.241071 0.000000 14 C 3.773446 5.204746 3.228018 0.000000 15 C 2.627811 5.177572 5.167898 3.143568 0.000000 16 C 1.498624 3.183357 5.182651 5.159311 3.213365 17 H 3.491396 1.098475 2.844114 5.404821 5.929857 18 H 2.870018 1.103272 4.112929 5.852035 5.438495 19 H 3.010271 1.103528 3.848208 5.769282 5.561225 20 H 4.166618 2.919886 1.098374 4.235287 5.916014 21 H 4.251894 3.656525 1.103132 3.569430 5.570457 22 H 4.465140 4.217742 1.099614 2.953239 5.409163 23 H 4.133900 5.845430 4.118446 1.101688 2.936293 24 H 4.467936 5.420068 2.851610 1.098298 4.198926 25 H 4.236829 5.761095 3.810780 1.102952 3.329787 26 H 2.788301 5.370398 5.912319 4.173209 1.099698 27 H 3.436749 5.857056 5.386882 2.876578 1.101147 28 H 3.218944 5.707577 5.594854 3.434037 1.103576 29 H 2.156368 2.804247 5.404246 5.923267 4.248207 30 H 2.164763 4.119581 5.918110 5.432986 2.993577 31 H 2.134878 3.690464 5.617702 5.505462 3.465622 16 17 18 19 20 16 C 0.000000 17 H 4.247968 0.000000 18 H 3.074440 1.775551 0.000000 19 H 3.297561 1.785230 1.783736 0.000000 20 H 5.426908 2.199282 3.700260 3.602013 0.000000 21 H 5.586435 3.279503 4.670427 3.973203 1.780349 22 H 5.927505 3.790575 4.984135 4.910809 1.777653 23 H 5.401250 6.110992 6.339173 6.488999 5.037577 24 H 5.930162 5.396808 6.116152 6.049272 3.834035 25 H 5.524867 6.014148 6.498436 6.152243 4.887827 26 H 2.866901 6.231480 5.426843 5.732641 6.535067 27 H 4.166566 6.490636 6.106434 6.370783 6.179435 28 H 3.687723 6.477596 6.088257 5.914788 6.431074 29 H 1.099123 3.872650 2.398610 2.883287 5.427559 30 H 1.100737 5.145028 3.856324 4.351699 6.204129 31 H 1.103251 4.764999 3.764881 3.487102 5.942764 21 22 23 24 25 21 H 0.000000 22 H 1.783167 0.000000 23 H 4.599122 3.745280 0.000000 24 H 3.213337 2.250112 1.784222 0.000000 25 H 3.848600 3.631906 1.778431 1.782269 0.000000 26 H 6.379865 6.226972 3.889861 5.191457 4.426662 27 H 5.872582 5.405626 2.303970 3.886785 3.159766 28 H 5.796687 5.872765 3.363979 4.528051 3.252812 29 H 5.847359 6.224620 6.212448 6.574988 6.375385 30 H 6.414429 6.536267 5.454771 6.280267 5.831330 31 H 5.822116 6.423811 5.834246 6.333925 5.661802 26 27 28 29 30 26 H 0.000000 27 H 1.784600 0.000000 28 H 1.781059 1.780636 0.000000 29 H 3.871229 5.138342 4.777397 0.000000 30 H 2.304093 3.855658 3.575698 1.781478 0.000000 31 H 3.178666 4.533767 3.607174 1.785298 1.780346 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.172293 -0.097719 -0.459228 2 16 0 1.402665 -1.623036 0.167480 3 16 0 3.315333 -0.922003 -0.450384 4 16 0 3.248742 0.927044 0.303562 5 16 0 1.355137 1.578213 -0.436811 6 8 0 -0.642453 -0.435897 -2.065161 7 6 0 -0.960542 0.505326 1.646270 8 6 0 -1.584800 1.374020 0.669746 9 6 0 -2.438408 0.556664 -0.155599 10 6 0 -2.296522 -0.804631 0.262533 11 6 0 -1.384639 -0.838792 1.382928 12 6 0 0.009969 0.906359 2.723142 13 6 0 -1.496788 2.870033 0.630725 14 6 0 -3.269417 1.003774 -1.317342 15 6 0 -2.957111 -1.982068 -0.385020 16 6 0 -1.056087 -2.048072 2.204857 17 1 0 0.346562 1.943265 2.588313 18 1 0 0.906209 0.263007 2.715241 19 1 0 -0.459552 0.820404 3.718097 20 1 0 -0.541945 3.227242 1.039507 21 1 0 -2.309799 3.308548 1.233733 22 1 0 -1.589514 3.251342 -0.396483 23 1 0 -3.120187 0.335600 -2.180470 24 1 0 -3.023555 2.028729 -1.626014 25 1 0 -4.339925 0.972288 -1.053667 26 1 0 -2.419939 -2.915588 -0.162935 27 1 0 -2.994717 -1.855136 -1.478180 28 1 0 -3.993879 -2.093697 -0.023728 29 1 0 -0.142271 -1.892816 2.795541 30 1 0 -0.912317 -2.942257 1.579250 31 1 0 -1.887522 -2.253975 2.900186 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5143620 0.2813269 0.2604704 Standard basis: def2TZVPP (5D, 7F) There are 884 symmetry adapted cartesian basis functions of A symmetry. There are 775 symmetry adapted basis functions of A symmetry. 775 basis functions, 1192 primitive gaussians, 884 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1963.1168189973 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36751 LenP2D= 76759. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 775 RedAO= T EigKep= 6.03D-06 NBF= 775 NBsUse= 775 1.00D-06 EigRej= -1.00D+00 NBFU= 775 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002401 -0.000725 0.000781 Ang= -0.30 deg. ExpMin= 4.40D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 75. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 18347187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1586. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1347 895. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 996 663. Error on total polarization charges = 0.01883 SCF Done: E(RMN15L) = -2135.88501590 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36751 LenP2D= 76759. LDataN: DoStor=T MaxTD1=10 Len= 848 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.000549062 -0.000042229 0.000284762 2 16 0.000394632 -0.000173707 0.000166610 3 16 -0.000315635 0.000430573 0.000341991 4 16 -0.000110748 -0.001014686 -0.000072337 5 16 0.000726973 0.000401380 -0.000146301 6 8 0.000134739 0.000160657 -0.000182527 7 6 -0.000459009 0.000748655 0.000394197 8 6 -0.000396475 0.000803079 0.000345366 9 6 0.000363014 0.001291157 -0.000822623 10 6 0.000872486 -0.001445374 -0.000043334 11 6 -0.000123987 -0.000731246 0.000248449 12 6 0.000722093 0.000055005 -0.000961548 13 6 0.000404274 -0.001150058 -0.000369854 14 6 -0.000787723 -0.000791254 0.000608688 15 6 -0.001373774 0.000829293 0.000417686 16 6 -0.000442891 0.000982850 -0.000780805 17 1 0.000088503 -0.000039328 0.000127139 18 1 -0.000370175 0.000084126 0.000084682 19 1 -0.000090044 -0.000023250 0.000391965 20 1 -0.000166208 0.000074172 0.000044360 21 1 -0.000117169 0.000227622 0.000206838 22 1 0.000007827 0.000029391 0.000027857 23 1 0.000120947 0.000024747 -0.000054049 24 1 0.000195814 -0.000037657 -0.000213714 25 1 0.000162229 0.000209282 -0.000112546 26 1 0.000107651 -0.000137786 -0.000093053 27 1 0.000107757 -0.000003512 -0.000023628 28 1 0.000337726 -0.000237680 0.000018620 29 1 0.000121433 -0.000189139 0.000049477 30 1 0.000073744 -0.000171560 0.000027877 31 1 0.000361057 -0.000163525 0.000089755 ------------------------------------------------------------------- Cartesian Forces: Max 0.001445374 RMS 0.000474963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000976986 RMS 0.000193932 Search for a local minimum. Step number 17 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -6.28D-05 DEPred=-5.76D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 1.2506D+00 4.9226D-01 Trust test= 1.09D+00 RLast= 1.64D-01 DXMaxT set to 7.44D-01 ITU= 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00094 0.00246 0.00572 0.00676 0.00849 Eigenvalues --- 0.00862 0.01049 0.01980 0.02067 0.02576 Eigenvalues --- 0.02762 0.02979 0.03838 0.04181 0.04511 Eigenvalues --- 0.04650 0.05011 0.05231 0.05337 0.05733 Eigenvalues --- 0.05742 0.05758 0.05800 0.05830 0.05852 Eigenvalues --- 0.05906 0.05945 0.05956 0.05992 0.06068 Eigenvalues --- 0.06431 0.07882 0.08528 0.09078 0.09826 Eigenvalues --- 0.13333 0.15060 0.15919 0.15988 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16007 0.16018 0.16048 0.16150 0.16194 Eigenvalues --- 0.16307 0.16840 0.18069 0.18740 0.21834 Eigenvalues --- 0.22039 0.22341 0.22982 0.23104 0.25054 Eigenvalues --- 0.30567 0.31956 0.32605 0.32828 0.33050 Eigenvalues --- 0.33386 0.33523 0.34407 0.36331 0.37895 Eigenvalues --- 0.40860 0.43328 0.51673 0.57455 0.57556 Eigenvalues --- 0.57577 0.57651 0.57714 0.57725 0.57772 Eigenvalues --- 0.57825 0.57858 0.57927 0.57968 0.57985 Eigenvalues --- 0.58219 0.58274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-9.61921110D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.72545 -2.00000 0.87244 0.34039 0.05482 RFO-DIIS coefs: 0.94768 -0.94077 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00594626 RMS(Int)= 0.00013689 Iteration 2 RMS(Cart)= 0.00002812 RMS(Int)= 0.00013445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30917 -0.00004 0.00122 -0.00091 0.00033 4.30951 R2 4.28526 0.00037 -0.00041 0.00202 0.00164 4.28690 R3 3.22609 -0.00024 0.00032 -0.00025 0.00007 3.22616 R4 4.39869 0.00008 0.00174 -0.00400 -0.00236 4.39633 R5 4.40585 -0.00014 -0.00068 0.00071 -0.00018 4.40567 R6 4.49409 -0.00012 -0.00149 0.00297 0.00137 4.49546 R7 4.44508 0.00009 -0.00238 0.00393 0.00146 4.44654 R8 4.39641 0.00029 0.00123 -0.00164 -0.00056 4.39585 R9 4.02272 -0.00004 -0.00052 -0.00042 -0.00094 4.02178 R10 3.77560 0.00061 0.00073 0.00106 0.00173 3.77732 R11 4.03443 -0.00069 -0.00141 -0.00271 -0.00413 4.03029 R12 2.73712 0.00021 -0.00043 0.00073 0.00055 2.73768 R13 2.70954 -0.00051 -0.00019 0.00035 0.00027 2.70981 R14 2.84237 0.00049 0.00054 0.00029 0.00083 2.84320 R15 2.72403 -0.00035 -0.00103 0.00042 -0.00038 2.72366 R16 2.83290 0.00080 -0.00025 0.00145 0.00120 2.83410 R17 2.70442 -0.00067 -0.00090 -0.00034 -0.00111 2.70330 R18 2.82837 0.00066 0.00015 0.00066 0.00081 2.82918 R19 2.73063 0.00017 -0.00000 0.00009 0.00041 2.73103 R20 2.82958 0.00098 -0.00002 0.00129 0.00128 2.83086 R21 2.83199 0.00065 0.00006 0.00103 0.00108 2.83307 R22 2.07582 0.00009 0.00016 -0.00012 0.00004 2.07586 R23 2.08488 -0.00012 0.00033 -0.00051 -0.00017 2.08471 R24 2.08537 -0.00031 0.00002 -0.00042 -0.00040 2.08497 R25 2.07563 -0.00016 0.00022 -0.00058 -0.00036 2.07527 R26 2.08462 -0.00021 0.00011 -0.00041 -0.00030 2.08432 R27 2.07797 0.00002 0.00014 -0.00022 -0.00007 2.07790 R28 2.08189 -0.00003 0.00012 -0.00015 -0.00003 2.08186 R29 2.07548 0.00011 0.00023 -0.00024 -0.00001 2.07547 R30 2.08428 -0.00020 -0.00002 -0.00026 -0.00029 2.08399 R31 2.07813 -0.00012 0.00016 -0.00044 -0.00028 2.07785 R32 2.08087 -0.00001 0.00018 -0.00016 0.00001 2.08088 R33 2.08546 -0.00026 -0.00008 -0.00027 -0.00036 2.08510 R34 2.07704 0.00001 0.00011 -0.00028 -0.00017 2.07687 R35 2.08009 -0.00013 0.00011 -0.00031 -0.00021 2.07989 R36 2.08484 -0.00030 0.00000 -0.00045 -0.00045 2.08439 A1 1.59722 -0.00019 -0.00011 -0.00097 -0.00115 1.59607 A2 1.89256 -0.00010 0.00018 0.00019 0.00024 1.89280 A3 1.73006 0.00007 -0.00022 -0.00174 -0.00184 1.72821 A4 2.35690 0.00011 -0.00006 -0.00204 -0.00205 2.35484 A5 2.51002 0.00019 -0.00164 0.00498 0.00319 2.51322 A6 1.91598 0.00035 -0.00203 0.00672 0.00466 1.92064 A7 1.49996 0.00028 -0.00153 0.00314 0.00183 1.50179 A8 1.91899 -0.00003 0.00024 0.00029 0.00045 1.91944 A9 1.59848 0.00008 -0.00210 0.00344 0.00168 1.60016 A10 1.50752 0.00006 -0.00037 -0.00147 -0.00138 1.50614 A11 2.02329 0.00001 0.00109 -0.00431 -0.00310 2.02019 A12 2.54518 -0.00010 0.00082 -0.00121 -0.00127 2.54390 A13 2.18780 -0.00002 -0.00276 0.00568 0.00311 2.19090 A14 2.51318 0.00006 0.00169 -0.00088 0.00025 2.51343 A15 1.99732 0.00004 -0.00006 0.00243 0.00238 1.99970 A16 1.48287 0.00010 0.00055 -0.00009 0.00085 1.48371 A17 1.55120 0.00005 0.00186 -0.00464 -0.00250 1.54870 A18 2.13916 0.00005 0.00292 -0.00642 -0.00369 2.13546 A19 1.03624 -0.00003 -0.00024 0.00025 0.00012 1.03636 A20 1.04083 -0.00010 -0.00001 0.00007 0.00013 1.04095 A21 1.04027 -0.00017 0.00006 -0.00051 -0.00035 1.03992 A22 1.04944 -0.00012 -0.00022 0.00033 0.00019 1.04963 A23 1.03561 -0.00011 -0.00009 -0.00015 -0.00016 1.03546 A24 1.89707 0.00002 -0.00022 0.00051 0.00037 1.89744 A25 1.73686 0.00006 -0.00080 0.00049 -0.00027 1.73658 A26 1.75277 -0.00023 0.00050 -0.00073 -0.00027 1.75250 A27 1.95567 0.00031 -0.00018 0.00120 0.00110 1.95677 A28 2.09230 0.00002 0.00095 -0.00225 -0.00118 2.09112 A29 1.88696 -0.00009 -0.00012 -0.00005 -0.00019 1.88677 A30 2.21539 0.00013 -0.00155 0.00195 0.00042 2.21581 A31 2.18008 -0.00004 0.00168 -0.00191 -0.00023 2.17985 A32 2.19170 -0.00002 0.00290 -0.00124 0.00171 2.19342 A33 1.87671 -0.00002 0.00015 -0.00023 -0.00006 1.87665 A34 2.20280 0.00007 -0.00143 0.00197 0.00061 2.20340 A35 2.19655 -0.00006 0.00060 -0.00144 -0.00076 2.19580 A36 2.10850 -0.00003 -0.00009 0.00162 0.00160 2.11010 A37 1.88953 0.00010 0.00020 0.00019 0.00032 1.88985 A38 2.21908 -0.00011 -0.00088 0.00042 -0.00037 2.21872 A39 2.17242 0.00001 0.00067 -0.00050 0.00014 2.17257 A40 2.09674 0.00006 -0.00018 0.00029 0.00021 2.09695 A41 1.88767 0.00003 0.00003 0.00022 0.00025 1.88792 A42 2.18694 0.00003 0.00044 -0.00152 -0.00110 2.18584 A43 2.20824 -0.00006 -0.00036 0.00125 0.00083 2.20907 A44 2.18593 0.00012 0.00135 -0.00076 0.00072 2.18665 A45 1.88273 -0.00001 -0.00019 -0.00004 -0.00029 1.88244 A46 2.20293 -0.00022 0.00035 -0.00090 -0.00058 2.20234 A47 2.19282 0.00023 -0.00010 0.00092 0.00078 2.19361 A48 1.94069 0.00008 -0.00068 0.00081 0.00015 1.94083 A49 1.94287 -0.00036 0.00197 -0.00329 -0.00134 1.94154 A50 1.92859 -0.00032 -0.00033 -0.00023 -0.00057 1.92802 A51 1.87617 0.00022 -0.00113 0.00142 0.00029 1.87646 A52 1.89079 0.00019 -0.00029 0.00129 0.00101 1.89180 A53 1.88249 0.00023 0.00046 0.00013 0.00055 1.88304 A54 1.94539 -0.00006 -0.00043 0.00036 -0.00006 1.94533 A55 1.91686 -0.00027 -0.00031 -0.00104 -0.00136 1.91551 A56 1.94488 0.00000 0.00045 -0.00012 0.00033 1.94521 A57 1.88386 0.00020 -0.00020 0.00090 0.00070 1.88456 A58 1.88409 0.00005 0.00035 0.00013 0.00048 1.88458 A59 1.88667 0.00010 0.00014 -0.00020 -0.00006 1.88661 A60 1.93022 -0.00003 0.00029 -0.00073 -0.00044 1.92978 A61 1.95264 -0.00033 -0.00025 -0.00062 -0.00088 1.95177 A62 1.92283 -0.00019 -0.00020 -0.00049 -0.00070 1.92213 A63 1.89177 0.00017 -0.00004 0.00083 0.00079 1.89256 A64 1.87701 0.00016 0.00023 0.00014 0.00037 1.87739 A65 1.88715 0.00025 -0.00001 0.00096 0.00094 1.88809 A66 1.94409 -0.00012 -0.00070 0.00058 -0.00011 1.94397 A67 1.93238 -0.00005 0.00044 -0.00133 -0.00089 1.93148 A68 1.93096 -0.00034 0.00015 -0.00121 -0.00106 1.92989 A69 1.89128 0.00011 -0.00041 0.00103 0.00062 1.89190 A70 1.88275 0.00027 0.00011 0.00128 0.00140 1.88415 A71 1.88030 0.00016 0.00041 -0.00026 0.00015 1.88044 A72 1.94232 -0.00030 0.00097 -0.00200 -0.00103 1.94129 A73 1.95242 -0.00007 0.00019 -0.00020 -0.00001 1.95241 A74 1.90821 -0.00013 -0.00053 0.00004 -0.00049 1.90772 A75 1.88767 0.00019 0.00008 0.00071 0.00079 1.88846 A76 1.89043 0.00012 -0.00051 0.00048 -0.00002 1.89041 A77 1.88077 0.00021 -0.00027 0.00109 0.00082 1.88158 D1 -0.44623 -0.00001 -0.00080 0.00034 -0.00034 -0.44657 D2 1.50207 -0.00013 -0.00054 0.00033 -0.00025 1.50181 D3 -2.04933 -0.00007 0.00125 -0.00293 -0.00180 -2.05113 D4 -1.95393 0.00010 -0.00037 0.00332 0.00268 -1.95125 D5 -2.90677 0.00006 -0.00029 0.00432 0.00420 -2.90257 D6 -3.11225 0.00002 0.00111 -0.00234 -0.00125 -3.11350 D7 -2.63376 0.00001 0.00199 -0.00537 -0.00350 -2.63726 D8 -0.10040 -0.00010 0.00031 -0.00041 -0.00021 -0.10060 D9 -2.02465 0.00009 0.00014 -0.00028 -0.00008 -2.02473 D10 1.63052 -0.00003 -0.00017 -0.00207 -0.00204 1.62848 D11 2.25649 0.00002 0.00032 -0.00235 -0.00215 2.25433 D12 2.61509 -0.00002 -0.00101 0.00140 -0.00007 2.61502 D13 2.16695 0.00016 -0.00443 0.01084 0.00612 2.17306 D14 1.40229 0.00012 -0.00204 0.00263 0.00115 1.40344 D15 0.88362 -0.00028 0.00431 -0.01061 -0.00634 0.87727 D16 -0.71841 -0.00011 0.00467 -0.01012 -0.00538 -0.72379 D17 -2.95635 -0.00025 0.00602 -0.01584 -0.00956 -2.96592 D18 -2.80346 -0.00007 0.00214 -0.00259 -0.00051 -2.80397 D19 2.76235 0.00008 0.00202 -0.00185 0.00009 2.76244 D20 1.96826 -0.00016 0.00190 -0.00930 -0.00726 1.96100 D21 0.42345 0.00006 0.00229 -0.00663 -0.00444 0.41901 D22 -1.50144 0.00007 0.00220 -0.00652 -0.00454 -1.50597 D23 -2.77640 0.00014 -0.00101 0.00182 0.00082 -2.77558 D24 2.77663 0.00006 -0.00127 0.00199 0.00077 2.77740 D25 -2.42766 -0.00019 0.00150 -0.01036 -0.00908 -2.43673 D26 1.48909 -0.00010 0.00241 -0.00757 -0.00504 1.48404 D27 -0.42650 -0.00011 0.00191 -0.00751 -0.00570 -0.43220 D28 2.80509 -0.00001 -0.00087 0.00036 -0.00044 2.80465 D29 -2.74566 -0.00016 -0.00112 0.00093 -0.00010 -2.74576 D30 -1.22963 0.00001 0.00130 -0.00732 -0.00593 -1.23555 D31 2.86446 -0.00012 0.00601 -0.01711 -0.01097 2.85349 D32 0.67650 -0.00004 0.00240 -0.00815 -0.00613 0.67038 D33 -2.78507 0.00016 0.00023 -0.00126 -0.00097 -2.78605 D34 2.76081 0.00004 0.00042 -0.00185 -0.00140 2.75941 D35 -0.18282 0.00006 0.00114 -0.00640 -0.00513 -0.18794 D36 -1.73576 0.00009 0.00254 -0.00696 -0.00475 -1.74051 D37 1.72520 0.00014 0.00056 -0.00507 -0.00421 1.72099 D38 -2.78657 0.00010 -0.00054 0.00112 0.00060 -2.78597 D39 2.77264 0.00013 -0.00050 0.00138 0.00084 2.77347 D40 0.88539 0.00004 0.00052 -0.00023 0.00020 0.88560 D41 -0.86960 0.00002 -0.00068 0.00055 -0.00006 -0.86966 D42 0.63621 0.00001 0.00025 -0.00018 0.00012 0.63633 D43 0.04239 -0.00008 0.00057 -0.00124 -0.00067 0.04172 D44 3.06157 -0.00018 -0.00370 0.00118 -0.00255 3.05902 D45 -3.13942 0.00004 0.00085 -0.00166 -0.00075 -3.14017 D46 -0.12024 -0.00006 -0.00342 0.00075 -0.00263 -0.12287 D47 -0.02254 0.00009 0.00030 0.00018 0.00050 -0.02204 D48 -3.06440 0.00014 0.00103 0.00030 0.00140 -3.06299 D49 -3.12493 -0.00004 -0.00000 0.00048 0.00056 -3.12437 D50 0.11640 0.00002 0.00073 0.00060 0.00146 0.11786 D51 1.38375 -0.00015 0.00409 -0.01097 -0.00679 1.37695 D52 -0.70772 -0.00024 0.00464 -0.01110 -0.00636 -0.71408 D53 -2.79907 -0.00008 0.00308 -0.00895 -0.00580 -2.80488 D54 -0.17382 -0.00010 0.00543 -0.01235 -0.00697 -0.18079 D55 -2.26529 -0.00019 0.00598 -0.01248 -0.00654 -2.27183 D56 1.92655 -0.00002 0.00441 -0.01034 -0.00598 1.92056 D57 2.92116 0.00004 0.00576 -0.01278 -0.00706 2.91410 D58 0.82969 -0.00005 0.00631 -0.01291 -0.00663 0.82306 D59 -1.26166 0.00012 0.00474 -0.01076 -0.00607 -1.26773 D60 -0.04619 0.00004 -0.00124 0.00182 0.00057 -0.04562 D61 -3.11936 -0.00008 -0.00108 0.00004 -0.00101 -3.12037 D62 -3.06593 0.00013 0.00324 -0.00088 0.00232 -3.06361 D63 0.14408 0.00001 0.00341 -0.00267 0.00074 0.14482 D64 -1.08410 -0.00008 0.00553 -0.01453 -0.00906 -1.09316 D65 3.11213 -0.00011 0.00625 -0.01520 -0.00901 3.10312 D66 1.02200 -0.00005 0.00599 -0.01420 -0.00826 1.01374 D67 0.53311 0.00003 0.00802 -0.01668 -0.00862 0.52449 D68 -1.55384 0.00000 0.00874 -0.01735 -0.00857 -1.56241 D69 2.63921 0.00006 0.00849 -0.01634 -0.00782 2.63140 D70 -2.75263 -0.00008 0.00290 -0.01369 -0.01076 -2.76340 D71 1.44360 -0.00011 0.00362 -0.01436 -0.01072 1.43288 D72 -0.64653 -0.00006 0.00337 -0.01336 -0.00996 -0.65649 D73 0.03253 0.00001 0.00147 -0.00171 -0.00026 0.03226 D74 -3.08226 -0.00013 -0.00007 0.00028 0.00020 -3.08206 D75 3.10797 0.00012 0.00120 0.00006 0.00124 3.10921 D76 -0.00681 -0.00002 -0.00035 0.00204 0.00170 -0.00511 D77 0.77191 0.00001 0.00034 -0.00804 -0.00768 0.76424 D78 -1.33880 0.00003 0.00035 -0.00817 -0.00779 -1.34659 D79 2.84461 0.00007 0.00068 -0.00864 -0.00793 2.83668 D80 2.30489 -0.00004 0.00026 -0.00757 -0.00733 2.29756 D81 0.19418 -0.00002 0.00027 -0.00769 -0.00745 0.18673 D82 -1.90560 0.00001 0.00060 -0.00816 -0.00759 -1.91318 D83 -0.75787 -0.00018 0.00050 -0.00966 -0.00916 -0.76703 D84 -2.86858 -0.00016 0.00051 -0.00978 -0.00927 -2.87785 D85 1.31482 -0.00012 0.00084 -0.01025 -0.00941 1.30542 D86 -0.00609 -0.00006 -0.00107 0.00095 -0.00014 -0.00623 D87 3.03650 -0.00014 -0.00200 0.00070 -0.00114 3.03536 D88 3.10827 0.00009 0.00058 -0.00112 -0.00065 3.10763 D89 -0.13232 -0.00000 -0.00035 -0.00138 -0.00165 -0.13397 D90 1.17950 0.00006 -0.00913 0.02165 0.01251 1.19201 D91 -0.92629 0.00004 -0.00845 0.02086 0.01240 -0.91389 D92 -3.00962 0.00010 -0.00934 0.02284 0.01348 -2.99614 D93 2.75616 0.00013 -0.00860 0.02090 0.01230 2.76846 D94 0.65037 0.00011 -0.00792 0.02012 0.01219 0.66256 D95 -1.43297 0.00017 -0.00881 0.02209 0.01327 -1.41970 D96 -0.35373 -0.00003 -0.01044 0.02328 0.01286 -0.34087 D97 -2.45952 -0.00005 -0.00976 0.02249 0.01276 -2.44676 D98 1.74033 0.00000 -0.01065 0.02446 0.01384 1.75417 D99 1.21901 -0.00007 -0.00949 0.00981 0.00036 1.21937 D100 -0.89476 -0.00006 -0.01040 0.01044 0.00007 -0.89469 D101 -2.97661 -0.00019 -0.00983 0.00917 -0.00063 -2.97724 D102 -0.40289 -0.00000 -0.01128 0.01262 0.00135 -0.40154 D103 -2.51666 0.00001 -0.01219 0.01326 0.00107 -2.51560 D104 1.68467 -0.00012 -0.01162 0.01199 0.00037 1.68504 D105 2.85558 0.00008 -0.01033 0.01285 0.00249 2.85807 D106 0.74180 0.00009 -0.01124 0.01348 0.00220 0.74401 D107 -1.34005 -0.00003 -0.01067 0.01221 0.00150 -1.33854 Item Value Threshold Converged? Maximum Force 0.000977 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.028658 0.001800 NO RMS Displacement 0.005945 0.001200 NO Predicted change in Energy=-2.818178D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.069487 -2.001840 10.743304 2 16 0 1.929877 0.083017 10.406041 3 16 0 3.947553 0.106769 11.082649 4 16 0 4.635121 -1.508372 10.126583 5 16 0 3.136092 -2.932677 10.648927 6 8 0 0.464512 -2.085253 12.337546 7 6 0 0.633710 -2.578649 8.532034 8 6 0 0.386138 -3.745285 9.354499 9 6 0 -0.740726 -3.447382 10.202301 10 6 0 -1.144969 -2.097880 9.953622 11 6 0 -0.297947 -1.557901 8.914594 12 6 0 1.708093 -2.417147 7.491211 13 6 0 1.060933 -5.078670 9.228163 14 6 0 -1.350715 -4.337248 11.240314 15 6 0 -2.235559 -1.374062 10.682175 16 6 0 -0.461778 -0.218876 8.260555 17 1 0 2.431923 -3.242224 7.536081 18 1 0 2.266880 -1.477058 7.636117 19 1 0 1.266111 -2.396372 6.480505 20 1 0 2.084349 -4.976161 8.843301 21 1 0 0.496366 -5.717284 8.528174 22 1 0 1.112874 -5.596474 10.196795 23 1 0 -1.492529 -3.788943 12.185266 24 1 0 -0.726698 -5.218609 11.440441 25 1 0 -2.341986 -4.686232 10.906009 26 1 0 -2.118872 -0.283961 10.598087 27 1 0 -2.234018 -1.642395 11.750133 28 1 0 -3.222716 -1.643309 10.269271 29 1 0 0.450688 0.076039 7.723618 30 1 0 -0.699778 0.568254 8.992103 31 1 0 -1.290913 -0.266614 7.534680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.280492 0.000000 3 S 3.583944 2.128234 0.000000 4 S 3.652069 3.151025 1.998873 0.000000 5 S 2.268528 3.257047 3.175660 2.132740 0.000000 6 O 1.707209 3.252599 4.302476 4.755537 3.272140 7 C 2.326440 3.503771 4.969775 4.438397 3.296739 8 C 2.331382 4.259667 5.523450 4.863512 3.146128 9 C 2.378895 4.431404 5.948694 5.715350 3.936256 10 C 2.353006 3.796798 5.662947 5.812649 4.416766 11 C 2.326185 3.143283 5.049343 5.080013 4.085407 12 C 3.340121 3.846588 4.927856 4.042098 3.503730 13 C 3.429666 5.365209 6.217755 5.131180 3.306076 14 C 3.399783 5.567498 6.917065 6.713655 4.738564 15 C 3.364695 4.421559 6.370567 6.894416 5.593301 16 C 3.418738 3.227114 5.245233 5.578821 5.100363 17 H 3.698792 4.421080 5.107939 3.817202 3.206476 18 H 3.371017 3.196855 4.148705 3.436854 3.457076 19 H 4.285530 4.690180 5.885201 5.043081 4.600021 20 H 3.672403 5.297292 5.858532 4.492084 2.922718 21 H 4.363461 6.262972 7.235719 6.115484 4.384037 22 H 3.636200 5.741767 6.430173 5.396641 3.375448 23 H 3.440482 5.465398 6.781359 6.854727 4.951531 24 H 3.749651 6.019519 7.094807 6.651405 4.557754 25 H 4.344028 6.422189 7.909638 7.706253 5.757637 26 H 3.624614 4.069880 6.098277 6.880256 5.884974 27 H 3.472183 4.703366 6.458865 7.059671 5.631657 28 H 4.333158 5.435819 7.425438 7.860291 6.499311 29 H 3.717390 3.063240 4.848927 5.078787 4.982088 30 H 3.578042 3.024857 5.116741 5.836144 5.451191 31 H 4.344854 4.329023 6.337904 6.586183 6.033639 6 7 8 9 10 6 O 0.000000 7 C 3.841092 0.000000 8 C 3.414736 1.448716 0.000000 9 C 2.804864 2.331000 1.441297 0.000000 10 C 2.876401 2.327177 2.327483 1.430527 0.000000 11 C 3.546272 1.433968 2.333696 2.329030 1.445200 12 C 5.014341 1.504558 2.642604 3.795801 3.782244 13 C 4.357124 2.630061 1.499742 2.618400 3.778545 14 C 3.093614 3.790170 2.631231 1.497137 2.590883 15 C 3.245987 3.782438 3.776071 2.600665 1.498028 16 C 4.578562 2.615783 3.788302 3.777755 2.619901 17 H 5.316330 2.160052 2.782975 4.149279 4.466339 18 H 5.071673 2.164120 3.410994 4.417371 4.170967 19 H 5.919822 2.154513 3.294504 4.357038 4.238508 20 H 4.815701 2.819451 2.158773 3.487850 4.466073 21 H 5.263457 3.141641 2.140968 3.079862 4.222080 22 H 4.163156 3.479698 2.159748 2.838039 4.170989 23 H 2.599184 4.396795 3.397726 2.148028 2.821476 24 H 3.470115 4.156793 2.785722 2.161119 3.482030 25 H 4.085440 4.351141 3.276466 2.143360 3.006568 26 H 3.597811 4.136529 4.449983 3.473206 2.157342 27 H 2.797006 4.410963 4.126309 2.807789 2.149639 28 H 4.250733 4.331844 4.275387 3.069110 2.150186 29 H 5.095067 2.781080 4.155292 4.469657 3.499281 30 H 4.425908 3.448602 4.462865 4.194233 2.868970 31 H 5.427383 3.169289 4.269120 4.187623 3.037452 11 12 13 14 15 11 C 0.000000 12 C 2.605479 0.000000 13 C 3.786912 3.243382 0.000000 14 C 3.773866 5.205657 3.227151 0.000000 15 C 2.629159 5.179061 5.167701 3.142441 0.000000 16 C 1.499198 3.183179 5.183870 5.160441 3.216364 17 H 3.491337 1.098497 2.848735 5.406364 5.930710 18 H 2.866946 1.103181 4.118316 5.853026 5.437006 19 H 3.012325 1.103316 3.845315 5.768064 5.564247 20 H 4.167124 2.918607 1.098184 4.237162 5.917616 21 H 4.252143 3.665307 1.102972 3.559763 5.564774 22 H 4.465930 4.216941 1.099576 2.957001 5.410764 23 H 4.135441 5.844653 4.114368 1.101673 2.939902 24 H 4.468167 5.419670 2.847697 1.098292 4.199068 25 H 4.234417 5.763049 3.814320 1.102801 3.321430 26 H 2.787981 5.371110 5.914143 4.175123 1.099549 27 H 3.434500 5.854819 5.387487 2.881383 1.101154 28 H 3.224394 5.712208 5.588851 3.421201 1.103387 29 H 2.156070 2.801974 5.404358 5.923623 4.251091 30 H 2.165182 4.118634 5.919762 5.435266 2.997926 31 H 2.134845 3.690626 5.617379 5.505030 3.467784 16 17 18 19 20 16 C 0.000000 17 H 4.247235 0.000000 18 H 3.068961 1.775685 0.000000 19 H 3.300859 1.785728 1.783849 0.000000 20 H 5.427164 2.199129 3.705986 3.592719 0.000000 21 H 5.587678 3.294928 4.680812 3.976671 1.780522 22 H 5.928500 3.789694 4.985819 4.906623 1.777779 23 H 5.404737 6.108613 6.338196 6.487962 5.037090 24 H 5.931204 5.396945 6.118300 6.044607 3.834828 25 H 5.521854 6.019284 6.498665 6.151984 4.891960 26 H 2.866051 6.231929 5.425087 5.733661 6.539348 27 H 4.164660 6.487580 6.100045 6.370900 6.181583 28 H 3.699558 6.480880 6.090715 5.922113 6.426992 29 H 1.099032 3.869281 2.391301 2.884972 5.426533 30 H 1.100628 5.142694 3.850074 4.354522 6.205969 31 H 1.103013 4.765896 3.759436 3.490777 5.940093 21 22 23 24 25 21 H 0.000000 22 H 1.782968 0.000000 23 H 4.587867 3.742902 0.000000 24 H 3.197790 2.252435 1.784715 0.000000 25 H 3.843620 3.642470 1.778540 1.782751 0.000000 26 H 6.375343 6.231213 3.898248 5.196004 4.418663 27 H 5.868623 5.408261 2.312318 3.893229 3.160560 28 H 5.784484 5.867718 3.356833 4.514921 3.231176 29 H 5.849102 6.223544 6.214538 6.575280 6.372274 30 H 6.415137 6.537650 5.459845 6.283540 5.828337 31 H 5.821614 6.424364 5.837414 6.332106 5.657176 26 27 28 29 30 26 H 0.000000 27 H 1.784884 0.000000 28 H 1.781691 1.780584 0.000000 29 H 3.872313 5.135512 4.788571 0.000000 30 H 2.306356 3.853257 3.589901 1.781826 0.000000 31 H 3.173370 4.533461 3.620102 1.785016 1.780598 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.172108 -0.098466 -0.458845 2 16 0 1.404327 -1.622807 0.167158 3 16 0 3.316084 -0.921332 -0.451305 4 16 0 3.248743 0.928377 0.303373 5 16 0 1.356480 1.577574 -0.435857 6 8 0 -0.642865 -0.436496 -2.064674 7 6 0 -0.959286 0.498106 1.647521 8 6 0 -1.580056 1.373955 0.674735 9 6 0 -2.436571 0.563846 -0.154386 10 6 0 -2.301002 -0.799371 0.257521 11 6 0 -1.389517 -0.843022 1.378188 12 6 0 0.013588 0.889684 2.726353 13 6 0 -1.488492 2.870568 0.643236 14 6 0 -3.266603 1.020385 -1.313713 15 6 0 -2.967263 -1.970491 -0.397202 16 6 0 -1.067068 -2.057171 2.196394 17 1 0 0.360539 1.923301 2.592354 18 1 0 0.903125 0.237250 2.718406 19 1 0 -0.458504 0.807010 3.720134 20 1 0 -0.537139 3.223795 1.062956 21 1 0 -2.306855 3.306705 1.240409 22 1 0 -1.571037 3.257004 -0.382883 23 1 0 -3.114012 0.360548 -2.182628 24 1 0 -3.021790 2.048843 -1.611347 25 1 0 -4.337218 0.983595 -1.051796 26 1 0 -2.442164 -2.909323 -0.169446 27 1 0 -2.991722 -1.842397 -1.490607 28 1 0 -4.008855 -2.069748 -0.046920 29 1 0 -0.153917 -1.906575 2.789140 30 1 0 -0.925571 -2.949406 1.567683 31 1 0 -1.900382 -2.261636 2.889517 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5145315 0.2811865 0.2603288 Standard basis: def2TZVPP (5D, 7F) There are 884 symmetry adapted cartesian basis functions of A symmetry. There are 775 symmetry adapted basis functions of A symmetry. 775 basis functions, 1192 primitive gaussians, 884 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1962.9444836561 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36751 LenP2D= 76758. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 775 RedAO= T EigKep= 6.03D-06 NBF= 775 NBsUse= 775 1.00D-06 EigRej= -1.00D+00 NBFU= 775 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001770 0.000162 0.000774 Ang= -0.22 deg. ExpMin= 4.40D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 75. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 18421452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1230. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1349 897. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1230. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1259 190. Error on total polarization charges = 0.01883 SCF Done: E(RMN15L) = -2135.88505656 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36751 LenP2D= 76758. LDataN: DoStor=T MaxTD1=10 Len= 848 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.000363396 0.000017654 0.000204398 2 16 0.000193038 -0.000140285 0.000156794 3 16 -0.000174037 0.000287002 0.000242682 4 16 -0.000066707 -0.000624329 -0.000038409 5 16 0.000433007 0.000105716 -0.000050442 6 8 0.000138351 0.000140074 -0.000204797 7 6 -0.000371785 0.000378427 0.000372277 8 6 -0.000234796 0.000675434 0.000054882 9 6 0.000366851 0.000841831 -0.000666004 10 6 0.000629335 -0.000881517 -0.000029935 11 6 -0.000192236 -0.000493488 0.000372106 12 6 0.000510913 0.000032673 -0.000596827 13 6 0.000194710 -0.000704536 -0.000305390 14 6 -0.000509212 -0.000514268 0.000397330 15 6 -0.000934566 0.000529783 0.000178179 16 6 -0.000274995 0.000591533 -0.000482346 17 1 0.000068248 -0.000040824 0.000095239 18 1 -0.000299725 0.000056307 0.000015051 19 1 -0.000059156 -0.000041633 0.000244344 20 1 -0.000073783 0.000067067 0.000029095 21 1 -0.000108634 0.000140560 0.000134223 22 1 0.000034893 0.000042230 0.000078142 23 1 0.000072524 0.000029829 0.000004358 24 1 0.000116454 -0.000054573 -0.000160928 25 1 0.000084415 0.000151002 -0.000088055 26 1 0.000051119 -0.000084880 -0.000090702 27 1 0.000076497 -0.000014368 0.000022957 28 1 0.000221802 -0.000180643 0.000008189 29 1 0.000144713 -0.000083533 0.000042708 30 1 0.000071655 -0.000115325 0.000046453 31 1 0.000254504 -0.000112921 0.000014430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000934566 RMS 0.000315452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000610970 RMS 0.000128466 Search for a local minimum. Step number 18 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -4.07D-05 DEPred=-2.82D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 1.2506D+00 1.9473D-01 Trust test= 1.44D+00 RLast= 6.49D-02 DXMaxT set to 7.44D-01 ITU= 1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00071 0.00256 0.00399 0.00623 0.00846 Eigenvalues --- 0.00861 0.01044 0.01958 0.02074 0.02601 Eigenvalues --- 0.02742 0.02917 0.03836 0.04118 0.04335 Eigenvalues --- 0.04652 0.04824 0.05182 0.05308 0.05738 Eigenvalues --- 0.05748 0.05752 0.05815 0.05841 0.05852 Eigenvalues --- 0.05929 0.05961 0.05969 0.05987 0.06017 Eigenvalues --- 0.06736 0.07863 0.08557 0.09194 0.09543 Eigenvalues --- 0.12973 0.14809 0.15559 0.15981 0.15989 Eigenvalues --- 0.15998 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16008 0.16016 0.16030 0.16115 0.16171 Eigenvalues --- 0.16585 0.16809 0.16902 0.18618 0.21827 Eigenvalues --- 0.22114 0.22347 0.22904 0.23214 0.25105 Eigenvalues --- 0.30953 0.32000 0.32610 0.32630 0.33046 Eigenvalues --- 0.33203 0.33526 0.34486 0.35785 0.36914 Eigenvalues --- 0.38383 0.42288 0.51625 0.57308 0.57474 Eigenvalues --- 0.57561 0.57646 0.57661 0.57717 0.57773 Eigenvalues --- 0.57796 0.57851 0.57929 0.57973 0.57988 Eigenvalues --- 0.58026 0.58247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.52029744D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.85344 -0.33577 0.67587 -0.12135 RFO-DIIS coefs: -0.35342 -0.01189 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02960927 RMS(Int)= 0.00071589 Iteration 2 RMS(Cart)= 0.00074243 RMS(Int)= 0.00017807 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00017807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30951 -0.00007 0.00106 -0.00140 -0.00032 4.30919 R2 4.28690 0.00026 0.00382 0.00131 0.00515 4.29204 R3 3.22616 -0.00026 0.00022 -0.00032 -0.00010 3.22606 R4 4.39633 0.00006 -0.00555 -0.00526 -0.01096 4.38537 R5 4.40567 -0.00012 0.00114 0.00172 0.00262 4.40830 R6 4.49546 -0.00013 0.00410 0.00397 0.00787 4.50333 R7 4.44654 0.00007 0.00272 0.00527 0.00781 4.45434 R8 4.39585 0.00015 -0.00386 -0.00714 -0.01120 4.38465 R9 4.02178 -0.00001 -0.00229 -0.00011 -0.00241 4.01937 R10 3.77732 0.00041 0.00337 0.00160 0.00494 3.78227 R11 4.03029 -0.00039 -0.00926 -0.00268 -0.01194 4.01835 R12 2.73768 -0.00007 0.00075 -0.00160 -0.00052 2.73716 R13 2.70981 -0.00034 0.00111 0.00172 0.00304 2.71285 R14 2.84320 0.00031 0.00046 0.00178 0.00224 2.84544 R15 2.72366 -0.00029 -0.00111 -0.00099 -0.00161 2.72205 R16 2.83410 0.00044 0.00138 0.00077 0.00215 2.83625 R17 2.70330 -0.00045 -0.00153 -0.00180 -0.00320 2.70011 R18 2.82918 0.00046 0.00031 0.00144 0.00174 2.83092 R19 2.73103 0.00001 0.00019 -0.00008 0.00054 2.73157 R20 2.83086 0.00061 0.00094 0.00156 0.00250 2.83336 R21 2.83307 0.00038 0.00108 0.00145 0.00253 2.83560 R22 2.07586 0.00008 0.00003 0.00014 0.00017 2.07603 R23 2.08471 -0.00012 -0.00035 -0.00059 -0.00094 2.08377 R24 2.08497 -0.00019 -0.00044 -0.00050 -0.00094 2.08403 R25 2.07527 -0.00007 -0.00062 -0.00049 -0.00111 2.07416 R26 2.08432 -0.00012 -0.00031 -0.00040 -0.00070 2.08361 R27 2.07790 0.00006 -0.00006 0.00025 0.00019 2.07809 R28 2.08186 0.00003 0.00014 0.00029 0.00043 2.08229 R29 2.07547 0.00009 -0.00012 0.00005 -0.00008 2.07540 R30 2.08399 -0.00012 -0.00023 -0.00034 -0.00057 2.08342 R31 2.07785 -0.00007 -0.00049 -0.00053 -0.00102 2.07682 R32 2.08088 0.00004 0.00014 0.00039 0.00053 2.08141 R33 2.08510 -0.00016 -0.00027 -0.00049 -0.00076 2.08433 R34 2.07687 0.00006 -0.00044 -0.00002 -0.00046 2.07641 R35 2.07989 -0.00008 -0.00024 -0.00018 -0.00042 2.07947 R36 2.08439 -0.00018 -0.00052 -0.00058 -0.00110 2.08329 A1 1.59607 -0.00007 -0.00239 0.00030 -0.00213 1.59394 A2 1.89280 -0.00010 0.00104 -0.00112 -0.00027 1.89253 A3 1.72821 0.00008 -0.00405 -0.00286 -0.00651 1.72170 A4 2.35484 0.00006 -0.00447 -0.00407 -0.00850 2.34634 A5 2.51322 0.00012 0.00733 0.00706 0.01412 2.52734 A6 1.92064 0.00022 0.01016 0.01018 0.02048 1.94112 A7 1.50179 0.00020 0.00344 0.00381 0.00784 1.50963 A8 1.91944 -0.00004 0.00116 0.00035 0.00134 1.92078 A9 1.60016 0.00006 0.00367 0.00527 0.00941 1.60957 A10 1.50614 0.00002 -0.00307 -0.00288 -0.00545 1.50069 A11 2.02019 -0.00003 -0.00702 -0.00819 -0.01503 2.00516 A12 2.54390 -0.00010 -0.00198 -0.00298 -0.00584 2.53807 A13 2.19090 -0.00000 0.00720 0.00931 0.01672 2.20762 A14 2.51343 0.00003 0.00021 -0.00056 -0.00105 2.51238 A15 1.99970 0.00007 0.00460 0.00568 0.01030 2.01000 A16 1.48371 0.00011 0.00094 0.00153 0.00284 1.48655 A17 1.54870 0.00006 -0.00639 -0.00690 -0.01296 1.53574 A18 2.13546 0.00003 -0.00863 -0.01011 -0.01891 2.11655 A19 1.03636 -0.00006 0.00011 -0.00022 0.00007 1.03643 A20 1.04095 -0.00009 0.00031 0.00001 0.00047 1.04142 A21 1.03992 -0.00012 -0.00088 -0.00131 -0.00202 1.03789 A22 1.04963 -0.00011 0.00065 0.00059 0.00138 1.05101 A23 1.03546 -0.00010 -0.00002 0.00008 0.00020 1.03565 A24 1.89744 0.00001 0.00099 0.00070 0.00175 1.89919 A25 1.73658 0.00002 -0.00057 -0.00067 -0.00121 1.73538 A26 1.75250 -0.00011 -0.00004 0.00054 0.00045 1.75295 A27 1.95677 0.00013 0.00210 -0.00075 0.00138 1.95816 A28 2.09112 0.00003 -0.00393 -0.00138 -0.00522 2.08590 A29 1.88677 -0.00004 -0.00029 -0.00035 -0.00065 1.88612 A30 2.21581 0.00006 0.00102 -0.00119 -0.00009 2.21572 A31 2.17985 -0.00001 -0.00078 0.00153 0.00065 2.18050 A32 2.19342 -0.00004 0.00112 0.00111 0.00232 2.19574 A33 1.87665 -0.00000 0.00004 0.00047 0.00050 1.87715 A34 2.20340 0.00004 0.00180 0.00183 0.00358 2.20698 A35 2.19580 -0.00004 -0.00179 -0.00226 -0.00403 2.19176 A36 2.11010 -0.00004 0.00361 0.00232 0.00602 2.11612 A37 1.88985 0.00007 0.00045 0.00045 0.00084 1.89069 A38 2.21872 -0.00005 0.00084 0.00000 0.00095 2.21967 A39 2.17257 -0.00001 -0.00108 -0.00026 -0.00141 2.17116 A40 2.09695 0.00007 -0.00025 0.00284 0.00272 2.09966 A41 1.88792 -0.00001 0.00071 0.00028 0.00101 1.88893 A42 2.18584 0.00005 -0.00393 -0.00197 -0.00599 2.17985 A43 2.20907 -0.00003 0.00325 0.00165 0.00486 2.21393 A44 2.18665 0.00005 -0.00045 -0.00167 -0.00205 2.18460 A45 1.88244 -0.00001 -0.00079 -0.00074 -0.00154 1.88090 A46 2.20234 -0.00016 0.00141 -0.00122 0.00023 2.20257 A47 2.19361 0.00016 -0.00071 0.00165 0.00087 2.19447 A48 1.94083 0.00004 0.00060 -0.00022 0.00038 1.94122 A49 1.94154 -0.00023 -0.00302 0.00003 -0.00300 1.93854 A50 1.92802 -0.00022 0.00033 -0.00129 -0.00096 1.92706 A51 1.87646 0.00017 0.00004 0.00056 0.00060 1.87706 A52 1.89180 0.00012 0.00121 0.00064 0.00184 1.89364 A53 1.88304 0.00014 0.00096 0.00036 0.00131 1.88435 A54 1.94533 -0.00005 0.00021 -0.00025 -0.00004 1.94529 A55 1.91551 -0.00018 -0.00143 -0.00151 -0.00294 1.91257 A56 1.94521 -0.00004 0.00055 -0.00115 -0.00060 1.94460 A57 1.88456 0.00015 0.00063 0.00236 0.00298 1.88755 A58 1.88458 0.00004 0.00058 -0.00011 0.00047 1.88504 A59 1.88661 0.00009 -0.00052 0.00083 0.00031 1.88691 A60 1.92978 -0.00001 -0.00076 -0.00055 -0.00131 1.92847 A61 1.95177 -0.00021 -0.00037 -0.00093 -0.00131 1.95046 A62 1.92213 -0.00014 -0.00107 -0.00127 -0.00235 1.91978 A63 1.89256 0.00011 0.00142 0.00151 0.00293 1.89549 A64 1.87739 0.00010 -0.00046 0.00024 -0.00022 1.87717 A65 1.88809 0.00016 0.00133 0.00111 0.00243 1.89052 A66 1.94397 -0.00007 0.00083 0.00051 0.00135 1.94532 A67 1.93148 -0.00004 -0.00165 -0.00129 -0.00294 1.92854 A68 1.92989 -0.00025 -0.00123 -0.00262 -0.00386 1.92603 A69 1.89190 0.00008 0.00111 0.00167 0.00278 1.89467 A70 1.88415 0.00019 0.00169 0.00198 0.00368 1.88783 A71 1.88044 0.00011 -0.00068 -0.00012 -0.00082 1.87963 A72 1.94129 -0.00019 -0.00081 -0.00169 -0.00251 1.93879 A73 1.95241 -0.00008 -0.00049 -0.00073 -0.00122 1.95119 A74 1.90772 -0.00007 0.00001 0.00022 0.00022 1.90794 A75 1.88846 0.00012 0.00096 -0.00017 0.00079 1.88925 A76 1.89041 0.00008 0.00016 0.00031 0.00046 1.89087 A77 1.88158 0.00016 0.00025 0.00221 0.00246 1.88404 D1 -0.44657 0.00000 -0.00025 0.00187 0.00177 -0.44480 D2 1.50181 -0.00008 0.00027 0.00217 0.00237 1.50419 D3 -2.05113 -0.00005 -0.00349 -0.00343 -0.00722 -2.05835 D4 -1.95125 0.00006 0.00633 0.00547 0.01115 -1.94010 D5 -2.90257 0.00006 0.00924 0.00886 0.01875 -2.88383 D6 -3.11350 0.00003 -0.00264 -0.00228 -0.00482 -3.11831 D7 -2.63726 0.00001 -0.00756 -0.00738 -0.01498 -2.65225 D8 -0.10060 -0.00008 -0.00067 -0.00246 -0.00330 -0.10390 D9 -2.02473 0.00007 -0.00102 -0.00144 -0.00238 -2.02711 D10 1.62848 0.00001 -0.00473 -0.00515 -0.00962 1.61886 D11 2.25433 -0.00001 -0.00491 -0.00648 -0.01149 2.24284 D12 2.61502 -0.00002 0.00008 -0.00014 -0.00039 2.61463 D13 2.17306 0.00014 0.01377 0.01661 0.02997 2.20304 D14 1.40344 0.00012 0.00158 0.00222 0.00449 1.40793 D15 0.87727 -0.00016 -0.01426 -0.01101 -0.02526 0.85202 D16 -0.72379 -0.00009 -0.01240 -0.01206 -0.02432 -0.74811 D17 -2.96592 -0.00016 -0.02136 -0.02152 -0.04277 -3.00869 D18 -2.80397 -0.00003 -0.00129 0.00118 -0.00016 -2.80413 D19 2.76244 0.00006 -0.00020 0.00240 0.00215 2.76459 D20 1.96100 -0.00009 -0.01587 -0.01429 -0.02973 1.93127 D21 0.41901 0.00000 -0.00975 -0.01222 -0.02218 0.39684 D22 -1.50597 0.00003 -0.01010 -0.01184 -0.02213 -1.52810 D23 -2.77558 0.00009 0.00205 0.00254 0.00460 -2.77098 D24 2.77740 0.00006 0.00184 0.00233 0.00419 2.78159 D25 -2.43673 -0.00012 -0.01789 -0.01818 -0.03663 -2.47336 D26 1.48404 -0.00007 -0.00976 -0.01364 -0.02328 1.46077 D27 -0.43220 -0.00008 -0.01087 -0.01410 -0.02491 -0.45711 D28 2.80465 -0.00001 0.00077 -0.00076 0.00009 2.80474 D29 -2.74576 -0.00009 0.00187 0.00084 0.00283 -2.74293 D30 -1.23555 0.00002 -0.01478 -0.01180 -0.02636 -1.26191 D31 2.85349 -0.00012 -0.02641 -0.02911 -0.05523 2.79826 D32 0.67038 -0.00004 -0.01470 -0.01455 -0.02964 0.64074 D33 -2.78605 0.00009 -0.00403 -0.00228 -0.00634 -2.79239 D34 2.75941 0.00005 -0.00479 -0.00243 -0.00725 2.75216 D35 -0.18794 0.00008 -0.01448 -0.01013 -0.02432 -0.21226 D36 -1.74051 0.00002 -0.01323 -0.01246 -0.02610 -1.76661 D37 1.72099 0.00009 -0.01236 -0.01051 -0.02250 1.69850 D38 -2.78597 0.00012 -0.00188 0.00160 -0.00030 -2.78627 D39 2.77347 0.00013 -0.00094 0.00254 0.00147 2.77494 D40 0.88560 0.00001 -0.00028 -0.00156 -0.00194 0.88366 D41 -0.86966 -0.00000 0.00012 -0.00049 -0.00035 -0.87001 D42 0.63633 0.00003 0.00023 0.00209 0.00243 0.63876 D43 0.04172 -0.00003 -0.00104 -0.00002 -0.00106 0.04065 D44 3.05902 -0.00009 -0.00120 0.00013 -0.00103 3.05799 D45 -3.14017 0.00006 -0.00322 -0.00010 -0.00335 3.13967 D46 -0.12287 -0.00001 -0.00338 0.00005 -0.00331 -0.12618 D47 -0.02204 0.00001 0.00014 -0.00298 -0.00284 -0.02488 D48 -3.06299 0.00006 0.00146 0.00025 0.00168 -3.06131 D49 -3.12437 -0.00007 0.00221 -0.00283 -0.00059 -3.12497 D50 0.11786 -0.00003 0.00353 0.00041 0.00393 0.12179 D51 1.37695 -0.00010 -0.02001 -0.01932 -0.03932 1.33763 D52 -0.71408 -0.00019 -0.01843 -0.01990 -0.03833 -0.75241 D53 -2.80488 -0.00007 -0.01787 -0.01952 -0.03739 -2.84227 D54 -0.18079 -0.00008 -0.02051 -0.02103 -0.04152 -0.22232 D55 -2.27183 -0.00017 -0.01893 -0.02162 -0.04053 -2.31236 D56 1.92056 -0.00004 -0.01837 -0.02123 -0.03959 1.88097 D57 2.91410 0.00002 -0.02301 -0.02118 -0.04420 2.86989 D58 0.82306 -0.00007 -0.02143 -0.02176 -0.04321 0.77985 D59 -1.26773 0.00005 -0.02088 -0.02138 -0.04227 -1.31000 D60 -0.04562 0.00003 0.00155 0.00303 0.00458 -0.04104 D61 -3.12037 -0.00006 -0.00170 -0.00022 -0.00193 -3.12230 D62 -3.06361 0.00009 0.00134 0.00251 0.00386 -3.05975 D63 0.14482 0.00000 -0.00191 -0.00074 -0.00265 0.14218 D64 -1.09316 -0.00006 -0.02530 -0.02463 -0.04994 -1.14310 D65 3.10312 -0.00011 -0.02528 -0.02642 -0.05171 3.05141 D66 1.01374 -0.00008 -0.02404 -0.02573 -0.04978 0.96396 D67 0.52449 0.00003 -0.02682 -0.02583 -0.05265 0.47184 D68 -1.56241 -0.00001 -0.02680 -0.02762 -0.05442 -1.61683 D69 2.63140 0.00002 -0.02556 -0.02693 -0.05250 2.57890 D70 -2.76340 -0.00004 -0.02679 -0.02539 -0.05216 -2.81556 D71 1.43288 -0.00008 -0.02676 -0.02718 -0.05393 1.37895 D72 -0.65649 -0.00005 -0.02553 -0.02649 -0.05200 -0.70850 D73 0.03226 -0.00002 -0.00146 -0.00491 -0.00639 0.02587 D74 -3.08206 -0.00013 0.00090 -0.00325 -0.00240 -3.08445 D75 3.10921 0.00006 0.00177 -0.00175 0.00000 3.10921 D76 -0.00511 -0.00005 0.00414 -0.00010 0.00400 -0.00111 D77 0.76424 -0.00000 -0.02009 -0.01850 -0.03862 0.72562 D78 -1.34659 0.00000 -0.02112 -0.01941 -0.04055 -1.38714 D79 2.83668 0.00003 -0.02181 -0.01934 -0.04117 2.79551 D80 2.29756 -0.00003 -0.01796 -0.01744 -0.03540 2.26216 D81 0.18673 -0.00002 -0.01899 -0.01835 -0.03733 0.14940 D82 -1.91318 0.00001 -0.01968 -0.01828 -0.03795 -1.95114 D83 -0.76703 -0.00013 -0.02178 -0.02121 -0.04298 -0.81001 D84 -2.87785 -0.00012 -0.02281 -0.02213 -0.04492 -2.92277 D85 1.30542 -0.00010 -0.02350 -0.02205 -0.04554 1.25988 D86 -0.00623 0.00001 0.00084 0.00489 0.00572 -0.00051 D87 3.03536 -0.00006 -0.00032 0.00146 0.00118 3.03654 D88 3.10763 0.00012 -0.00162 0.00313 0.00141 3.10904 D89 -0.13397 0.00005 -0.00278 -0.00029 -0.00313 -0.13710 D90 1.19201 0.00007 0.03291 0.03438 0.06730 1.25931 D91 -0.91389 0.00004 0.03207 0.03280 0.06488 -0.84900 D92 -2.99614 0.00008 0.03477 0.03547 0.07024 -2.92591 D93 2.76846 0.00012 0.03167 0.03537 0.06702 2.83548 D94 0.66256 0.00009 0.03083 0.03379 0.06461 0.72717 D95 -1.41970 0.00014 0.03353 0.03645 0.06996 -1.34974 D96 -0.34087 -0.00001 0.03450 0.03736 0.07187 -0.26900 D97 -2.44676 -0.00004 0.03366 0.03578 0.06945 -2.37731 D98 1.75417 0.00001 0.03636 0.03845 0.07481 1.82897 D99 1.21937 -0.00009 0.01227 0.00537 0.01763 1.23700 D100 -0.89469 -0.00005 0.01195 0.00728 0.01922 -0.87547 D101 -2.97724 -0.00015 0.01194 0.00484 0.01678 -2.96046 D102 -0.40154 -0.00003 0.01304 0.00757 0.02062 -0.38091 D103 -2.51560 0.00001 0.01272 0.00948 0.02222 -2.49338 D104 1.68504 -0.00010 0.01271 0.00704 0.01977 1.70481 D105 2.85807 0.00004 0.01455 0.01154 0.02607 2.88414 D106 0.74401 0.00008 0.01423 0.01345 0.02767 0.77167 D107 -1.33854 -0.00003 0.01423 0.01101 0.02522 -1.31332 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.149558 0.001800 NO RMS Displacement 0.029598 0.001200 NO Predicted change in Energy=-8.398433D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.068511 -1.988393 10.737601 2 16 0 1.969991 0.074998 10.377571 3 16 0 3.980039 0.076291 11.073032 4 16 0 4.647405 -1.569573 10.150148 5 16 0 3.123508 -2.954034 10.681816 6 8 0 0.442933 -2.034620 12.325333 7 6 0 0.636087 -2.569692 8.532954 8 6 0 0.389272 -3.738216 9.352476 9 6 0 -0.738951 -3.444952 10.198637 10 6 0 -1.150046 -2.099480 9.949082 11 6 0 -0.300523 -1.551386 8.915963 12 6 0 1.715409 -2.402632 7.496412 13 6 0 1.064414 -5.072946 9.228720 14 6 0 -1.351385 -4.338988 11.232952 15 6 0 -2.249281 -1.388805 10.680298 16 6 0 -0.468450 -0.210895 8.262899 17 1 0 2.465263 -3.202069 7.570651 18 1 0 2.240711 -1.441340 7.622459 19 1 0 1.281607 -2.422847 6.482695 20 1 0 2.068952 -4.976288 8.797116 21 1 0 0.469676 -5.728349 8.571105 22 1 0 1.160696 -5.566470 10.206704 23 1 0 -1.461826 -3.803163 12.189448 24 1 0 -0.745378 -5.238906 11.403427 25 1 0 -2.357339 -4.654583 10.910531 26 1 0 -2.183730 -0.300112 10.545130 27 1 0 -2.202580 -1.611667 11.757937 28 1 0 -3.233709 -1.722452 10.311313 29 1 0 0.437212 0.076084 7.710855 30 1 0 -0.687776 0.577426 8.998660 31 1 0 -1.309213 -0.254742 7.551175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.280323 0.000000 3 S 3.585029 2.126960 0.000000 4 S 3.650889 3.150377 2.001489 0.000000 5 S 2.271252 3.255487 3.173258 2.126421 0.000000 6 O 1.707155 3.252103 4.305267 4.756604 3.275966 7 C 2.320640 3.489456 4.963390 4.439170 3.309469 8 C 2.332770 4.253245 5.514017 4.844687 3.139766 9 C 2.383058 4.445271 5.952528 5.703703 3.923398 10 C 2.357137 3.827086 5.684630 5.825089 4.419323 11 C 2.320257 3.152247 5.062163 5.099562 4.099957 12 C 3.330973 3.808483 4.905693 4.041398 3.526128 13 C 3.433832 5.351752 6.198144 5.095142 3.292589 14 C 3.409774 5.589856 6.924185 6.695342 4.716621 15 C 3.372022 4.476228 6.411332 6.919394 5.596142 16 C 3.412609 3.240304 5.269571 5.619580 5.126220 17 H 3.667901 4.343186 5.030792 3.752411 3.189695 18 H 3.373045 3.156456 4.151496 3.492539 3.525228 19 H 4.282334 4.677944 5.882042 5.050434 4.615991 20 H 3.700524 5.293687 5.861792 4.481609 2.958664 21 H 4.363436 6.260439 7.230224 6.102640 4.381181 22 H 3.618423 5.701782 6.367101 5.304293 3.301997 23 H 3.435673 5.486383 6.775724 6.816918 4.900945 24 H 3.781448 6.055013 7.119694 6.642049 4.550785 25 H 4.344527 6.432633 7.910116 7.691678 5.743158 26 H 3.669388 4.173989 6.197775 6.959306 5.935382 27 H 3.447179 4.707505 6.445392 7.036267 5.597071 28 H 4.331460 5.505790 7.473544 7.884244 6.486006 29 H 3.717767 3.075839 4.884245 5.136541 5.022390 30 H 3.562567 3.036042 5.132509 5.865124 5.461694 31 H 4.337329 4.341707 6.363116 6.630590 6.061031 6 7 8 9 10 6 O 0.000000 7 C 3.834808 0.000000 8 C 3.426806 1.448441 0.000000 9 C 2.812245 2.330517 1.440444 0.000000 10 C 2.861531 2.327399 2.326132 1.428836 0.000000 11 C 3.522790 1.435578 2.334221 2.328747 1.445486 12 C 5.007305 1.505744 2.643368 3.796358 3.783956 13 C 4.382542 2.633218 1.500879 2.615957 3.776804 14 C 3.118170 3.790837 2.631920 1.498060 2.589258 15 C 3.220440 3.785621 3.774229 2.596312 1.499351 16 C 4.545323 2.618560 3.790099 3.778806 2.621933 17 H 5.297147 2.161438 2.787848 4.151180 4.465769 18 H 5.069617 2.162637 3.420004 4.419224 4.164559 19 H 5.915278 2.154488 3.280564 4.351503 4.246567 20 H 4.872952 2.813287 2.159299 3.491929 4.468220 21 H 5.266742 3.163267 2.139541 3.053447 4.206068 22 H 4.180638 3.472367 2.160397 2.847730 4.174436 23 H 2.602751 4.392338 3.388095 2.148066 2.831781 24 H 3.539695 4.156051 2.783146 2.160979 3.483514 25 H 4.087468 4.354336 3.288029 2.142237 2.985045 26 H 3.616214 4.141402 4.456828 3.478140 2.159051 27 H 2.738534 4.401859 4.126276 2.816835 2.148895 28 H 4.203740 4.342315 4.255427 3.033730 2.148259 29 H 5.074299 2.777684 4.152843 4.468794 3.501732 30 H 4.378132 3.445845 4.462060 4.197867 2.877989 31 H 5.388002 3.179163 4.273655 4.184698 3.029579 11 12 13 14 15 11 C 0.000000 12 C 2.608396 0.000000 13 C 3.789757 3.248886 0.000000 14 C 3.774052 5.207344 3.223620 0.000000 15 C 2.633811 5.184953 5.163385 3.132926 0.000000 16 C 1.500536 3.187547 5.188643 5.161583 3.225313 17 H 3.490587 1.098586 2.865616 5.410346 5.931674 18 H 2.853618 1.102684 4.141535 5.859623 5.432602 19 H 3.030408 1.102821 3.822414 5.759269 5.581781 20 H 4.166352 2.905258 1.097598 4.247134 5.921447 21 H 4.261356 3.710418 1.102599 3.511697 5.538326 22 H 4.463415 4.202768 1.099677 2.978330 5.413421 23 H 4.139423 5.837884 4.093915 1.101903 2.954106 24 H 4.470254 5.418919 2.834121 1.098252 4.196179 25 H 4.223579 5.771894 3.835611 1.102497 3.275666 26 H 2.786815 5.377598 5.921429 4.180720 1.099008 27 H 3.420273 5.842676 5.389865 2.904897 1.101434 28 H 3.252667 5.734116 5.556229 3.352436 1.102982 29 H 2.155272 2.797107 5.404610 5.924281 4.263887 30 H 2.165327 4.112517 5.920287 5.440916 3.021964 31 H 2.135740 3.710090 5.627020 5.498939 3.458502 16 17 18 19 20 16 C 0.000000 17 H 4.246529 0.000000 18 H 3.043635 1.775746 0.000000 19 H 3.335350 1.786582 1.783900 0.000000 20 H 5.425197 2.192973 3.728964 3.535041 0.000000 21 H 5.605119 3.371256 4.734441 3.993373 1.781673 22 H 5.925764 3.773734 4.986126 4.874959 1.777690 23 H 5.413775 6.092342 6.335959 6.480642 5.034931 24 H 5.934686 5.398805 6.134652 6.021001 3.844773 25 H 5.506742 6.043351 6.502185 6.150471 4.915493 26 H 2.856347 6.235545 5.424029 5.746123 6.558008 27 H 4.145438 6.469275 6.072399 6.373833 6.191375 28 H 3.758651 6.494520 6.105591 5.961287 6.403003 29 H 1.098788 3.857322 2.358601 2.909646 5.419317 30 H 1.100408 5.124983 3.813841 4.382943 6.203539 31 H 1.102431 4.788923 3.743669 3.543258 5.937791 21 22 23 24 25 21 H 0.000000 22 H 1.782947 0.000000 23 H 4.530943 3.730703 0.000000 24 H 3.120570 2.274327 1.786752 0.000000 25 H 3.823336 3.701822 1.778339 1.784040 0.000000 26 H 6.356342 6.247739 3.936533 5.215095 4.373222 27 H 5.851831 5.418341 2.353205 3.925045 3.162497 28 H 5.726307 5.839368 3.316070 4.444092 3.118409 29 H 5.867923 6.212175 6.221953 6.578961 6.358196 30 H 6.425363 6.528681 5.474471 6.294119 5.815205 31 H 5.845090 6.431698 5.841931 6.324527 5.634043 26 27 28 29 30 26 H 0.000000 27 H 1.786459 0.000000 28 H 1.783305 1.779951 0.000000 29 H 3.878656 5.118191 4.844871 0.000000 30 H 2.323687 3.834106 3.673455 1.781961 0.000000 31 H 3.119391 4.509568 3.670997 1.784641 1.781544 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.171018 -0.101907 -0.455285 2 16 0 1.411163 -1.621878 0.166217 3 16 0 3.319929 -0.917827 -0.454174 4 16 0 3.247162 0.934698 0.300026 5 16 0 1.358765 1.576789 -0.437090 6 8 0 -0.646750 -0.442973 -2.058947 7 6 0 -0.954824 0.467803 1.653375 8 6 0 -1.561073 1.373412 0.699270 9 6 0 -2.428846 0.595439 -0.147258 10 6 0 -2.320643 -0.776253 0.237871 11 6 0 -1.407504 -0.861495 1.355162 12 6 0 0.026794 0.821107 2.739131 13 6 0 -1.449471 2.870130 0.695260 14 6 0 -3.253216 1.089326 -1.296464 15 6 0 -3.013138 -1.916515 -0.446458 16 6 0 -1.106964 -2.098939 2.148896 17 1 0 0.423791 1.836158 2.601446 18 1 0 0.883226 0.126532 2.740621 19 1 0 -0.457553 0.766037 3.728368 20 1 0 -0.517954 3.204562 1.169762 21 1 0 -2.294801 3.305225 1.253682 22 1 0 -1.472881 3.271812 -0.328162 23 1 0 -3.081588 0.467397 -2.189737 24 1 0 -3.019642 2.133024 -1.546052 25 1 0 -4.325130 1.024250 -1.046930 26 1 0 -2.552892 -2.880258 -0.187244 27 1 0 -2.972941 -1.791738 -1.540063 28 1 0 -4.075471 -1.952526 -0.151971 29 1 0 -0.204142 -1.966365 2.761000 30 1 0 -0.957403 -2.974603 1.499478 31 1 0 -1.953289 -2.315335 2.821400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5157821 0.2808905 0.2597688 Standard basis: def2TZVPP (5D, 7F) There are 884 symmetry adapted cartesian basis functions of A symmetry. There are 775 symmetry adapted basis functions of A symmetry. 775 basis functions, 1192 primitive gaussians, 884 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1962.6575167307 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36745 LenP2D= 76741. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 775 RedAO= T EigKep= 6.05D-06 NBF= 775 NBsUse= 775 1.00D-06 EigRej= -1.00D+00 NBFU= 775 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999967 -0.007445 0.000534 0.003186 Ang= -0.93 deg. ExpMin= 4.40D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 75. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 18480972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 878. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2364 79. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 878. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1137 612. Error on total polarization charges = 0.01884 SCF Done: E(RMN15L) = -2135.88512830 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36745 LenP2D= 76741. LDataN: DoStor=T MaxTD1=10 Len= 848 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.000197611 -0.000021162 0.000157316 2 16 -0.000315955 0.000006442 0.000268274 3 16 0.000221240 -0.000201844 -0.000027799 4 16 0.000125329 0.000483136 -0.000015753 5 16 -0.000353479 -0.000516397 0.000225525 6 8 0.000106067 0.000217386 -0.000077750 7 6 -0.000003089 -0.000219097 0.000161239 8 6 0.000064525 0.000336668 -0.000501687 9 6 0.000241803 -0.000110325 -0.000363811 10 6 0.000202641 0.000290129 0.000165092 11 6 -0.000520050 -0.000016377 0.000445169 12 6 -0.000112791 -0.000020996 0.000223654 13 6 -0.000199504 0.000158324 -0.000040853 14 6 0.000080084 0.000130053 -0.000122202 15 6 0.000076702 -0.000123933 -0.000352710 16 6 0.000039827 -0.000165165 0.000081437 17 1 0.000062180 -0.000057005 0.000054510 18 1 0.000065315 -0.000129548 -0.000135949 19 1 -0.000014919 -0.000084230 -0.000118342 20 1 0.000127390 0.000009710 -0.000070372 21 1 -0.000056033 -0.000045581 -0.000020298 22 1 0.000075612 -0.000022428 0.000141096 23 1 -0.000040759 0.000056899 0.000096958 24 1 -0.000029636 -0.000114450 -0.000040137 25 1 -0.000120923 0.000007188 -0.000028028 26 1 -0.000016363 0.000086755 -0.000063803 27 1 -0.000025056 -0.000052889 0.000130020 28 1 -0.000010048 -0.000096694 -0.000036475 29 1 0.000167756 0.000148734 0.000013206 30 1 -0.000083167 0.000042579 0.000034098 31 1 0.000047691 0.000024117 -0.000181624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520050 RMS 0.000179849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000530520 RMS 0.000096957 Search for a local minimum. Step number 19 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 DE= -7.17D-05 DEPred=-8.40D-05 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 1.2506D+00 1.0420D+00 Trust test= 8.54D-01 RLast= 3.47D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00073 0.00256 0.00353 0.00626 0.00844 Eigenvalues --- 0.00861 0.01048 0.01955 0.02069 0.02586 Eigenvalues --- 0.02735 0.02938 0.03805 0.04081 0.04334 Eigenvalues --- 0.04678 0.04802 0.05170 0.05317 0.05747 Eigenvalues --- 0.05752 0.05768 0.05821 0.05853 0.05886 Eigenvalues --- 0.05938 0.05982 0.05993 0.06001 0.06039 Eigenvalues --- 0.07091 0.07806 0.08567 0.09307 0.09541 Eigenvalues --- 0.12883 0.14790 0.15697 0.15980 0.15988 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16007 0.16018 0.16032 0.16114 0.16181 Eigenvalues --- 0.16631 0.16885 0.17448 0.18973 0.21833 Eigenvalues --- 0.22167 0.22358 0.22897 0.23283 0.25168 Eigenvalues --- 0.30988 0.32057 0.32617 0.32784 0.33096 Eigenvalues --- 0.33265 0.33638 0.34409 0.35717 0.37291 Eigenvalues --- 0.38922 0.43447 0.51616 0.57285 0.57474 Eigenvalues --- 0.57569 0.57646 0.57664 0.57717 0.57773 Eigenvalues --- 0.57797 0.57851 0.57928 0.57973 0.58016 Eigenvalues --- 0.58071 0.58271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.38502361D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.25344 0.46582 -1.09719 0.82046 0.07891 RFO-DIIS coefs: -0.52143 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00940790 RMS(Int)= 0.00007697 Iteration 2 RMS(Cart)= 0.00007822 RMS(Int)= 0.00002081 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30919 -0.00013 0.00071 -0.00098 -0.00027 4.30891 R2 4.29204 -0.00003 0.00329 -0.00161 0.00168 4.29372 R3 3.22606 -0.00013 -0.00004 -0.00021 -0.00025 3.22580 R4 4.38537 0.00014 -0.00240 0.00048 -0.00194 4.38344 R5 4.40830 0.00006 -0.00084 0.00258 0.00173 4.41002 R6 4.50333 -0.00010 0.00128 0.00082 0.00208 4.50541 R7 4.45434 0.00001 0.00189 0.00006 0.00192 4.45627 R8 4.38465 0.00004 -0.00193 -0.00009 -0.00204 4.38261 R9 4.01937 0.00010 -0.00169 0.00159 -0.00010 4.01927 R10 3.78227 -0.00019 0.00297 -0.00202 0.00095 3.78321 R11 4.01835 0.00043 -0.00725 0.00500 -0.00226 4.01610 R12 2.73716 -0.00053 0.00067 -0.00177 -0.00108 2.73607 R13 2.71285 0.00019 0.00066 0.00056 0.00125 2.71410 R14 2.84544 -0.00007 0.00116 -0.00093 0.00023 2.84567 R15 2.72205 -0.00013 -0.00025 -0.00055 -0.00075 2.72129 R16 2.83625 -0.00011 0.00146 -0.00104 0.00042 2.83667 R17 2.70011 -0.00005 -0.00114 0.00020 -0.00095 2.69916 R18 2.83092 -0.00004 0.00109 -0.00086 0.00023 2.83116 R19 2.73157 -0.00031 0.00043 -0.00062 -0.00014 2.73143 R20 2.83336 -0.00025 0.00149 -0.00146 0.00003 2.83339 R21 2.83560 0.00003 0.00159 -0.00083 0.00076 2.83636 R22 2.07603 0.00008 0.00000 0.00014 0.00014 2.07617 R23 2.08377 -0.00012 -0.00036 -0.00007 -0.00044 2.08334 R24 2.08403 0.00014 -0.00051 0.00047 -0.00004 2.08399 R25 2.07416 0.00015 -0.00047 0.00035 -0.00012 2.07404 R26 2.08361 0.00006 -0.00037 0.00027 -0.00010 2.08351 R27 2.07809 0.00015 -0.00012 0.00035 0.00023 2.07832 R28 2.08229 0.00014 0.00001 0.00028 0.00029 2.08258 R29 2.07540 0.00008 -0.00011 0.00019 0.00008 2.07547 R30 2.08342 0.00009 -0.00035 0.00036 0.00000 2.08342 R31 2.07682 0.00009 -0.00041 0.00025 -0.00016 2.07666 R32 2.08141 0.00016 0.00002 0.00031 0.00033 2.08174 R33 2.08433 0.00004 -0.00041 0.00029 -0.00011 2.08422 R34 2.07641 0.00015 -0.00028 0.00032 0.00004 2.07645 R35 2.07947 0.00006 -0.00031 0.00028 -0.00003 2.07944 R36 2.08329 0.00010 -0.00055 0.00041 -0.00014 2.08315 A1 1.59394 0.00014 -0.00164 0.00161 -0.00002 1.59392 A2 1.89253 -0.00021 0.00056 -0.00195 -0.00142 1.89110 A3 1.72170 0.00015 -0.00231 0.00124 -0.00100 1.72070 A4 2.34634 0.00002 -0.00277 0.00080 -0.00198 2.34437 A5 2.52734 -0.00002 0.00440 -0.00036 0.00401 2.53135 A6 1.94112 -0.00002 0.00635 -0.00063 0.00575 1.94687 A7 1.50963 0.00007 0.00245 0.00021 0.00273 1.51237 A8 1.92078 -0.00001 0.00045 0.00015 0.00057 1.92136 A9 1.60957 -0.00001 0.00215 0.00055 0.00274 1.61231 A10 1.50069 -0.00005 -0.00215 0.00060 -0.00153 1.49916 A11 2.00516 -0.00010 -0.00436 -0.00018 -0.00452 2.00063 A12 2.53807 -0.00008 -0.00213 0.00017 -0.00197 2.53609 A13 2.20762 0.00003 0.00399 0.00071 0.00472 2.21234 A14 2.51238 0.00002 0.00014 -0.00035 -0.00025 2.51213 A15 2.01000 0.00017 0.00313 0.00051 0.00364 2.01364 A16 1.48655 0.00016 0.00122 0.00025 0.00146 1.48801 A17 1.53574 0.00007 -0.00300 -0.00051 -0.00350 1.53224 A18 2.11655 -0.00003 -0.00467 -0.00082 -0.00550 2.11106 A19 1.03643 -0.00013 0.00010 -0.00045 -0.00033 1.03610 A20 1.04142 -0.00006 0.00006 -0.00012 -0.00004 1.04139 A21 1.03789 -0.00003 -0.00025 -0.00046 -0.00071 1.03719 A22 1.05101 -0.00007 0.00063 -0.00060 0.00004 1.05106 A23 1.03565 -0.00009 0.00008 -0.00026 -0.00017 1.03548 A24 1.89919 0.00000 0.00070 0.00015 0.00085 1.90004 A25 1.73538 -0.00006 -0.00057 0.00028 -0.00028 1.73509 A26 1.75295 0.00008 -0.00018 0.00048 0.00029 1.75324 A27 1.95816 -0.00024 0.00124 -0.00173 -0.00051 1.95765 A28 2.08590 0.00008 -0.00130 0.00125 -0.00005 2.08585 A29 1.88612 0.00003 -0.00004 -0.00002 -0.00007 1.88606 A30 2.21572 -0.00017 0.00079 -0.00204 -0.00125 2.21447 A31 2.18050 0.00015 -0.00078 0.00216 0.00137 2.18187 A32 2.19574 -0.00003 0.00106 -0.00089 0.00018 2.19591 A33 1.87715 0.00002 -0.00026 0.00049 0.00023 1.87738 A34 2.20698 -0.00005 0.00082 0.00021 0.00100 2.20798 A35 2.19176 0.00002 -0.00070 -0.00042 -0.00113 2.19063 A36 2.11612 -0.00007 0.00271 -0.00095 0.00177 2.11789 A37 1.89069 0.00004 0.00043 -0.00014 0.00030 1.89099 A38 2.21967 0.00003 0.00025 0.00047 0.00073 2.22039 A39 2.17116 -0.00006 -0.00052 -0.00036 -0.00090 2.17026 A40 2.09966 0.00003 0.00095 0.00108 0.00203 2.10170 A41 1.88893 -0.00005 0.00039 -0.00019 0.00021 1.88914 A42 2.17985 0.00007 -0.00210 0.00016 -0.00197 2.17788 A43 2.21393 -0.00002 0.00169 0.00008 0.00179 2.21572 A44 2.18460 -0.00002 -0.00047 -0.00034 -0.00081 2.18379 A45 1.88090 -0.00004 -0.00053 -0.00009 -0.00062 1.88028 A46 2.20257 0.00002 -0.00014 0.00036 0.00024 2.20281 A47 2.19447 0.00001 0.00061 -0.00026 0.00032 2.19479 A48 1.94122 -0.00011 0.00049 -0.00087 -0.00038 1.94084 A49 1.93854 0.00029 -0.00232 0.00265 0.00033 1.93887 A50 1.92706 -0.00004 -0.00051 0.00013 -0.00039 1.92667 A51 1.87706 -0.00008 0.00064 -0.00070 -0.00006 1.87700 A52 1.89364 0.00000 0.00127 -0.00110 0.00017 1.89381 A53 1.88435 -0.00007 0.00055 -0.00019 0.00035 1.88471 A54 1.94529 -0.00000 -0.00023 0.00015 -0.00007 1.94522 A55 1.91257 0.00001 -0.00146 0.00094 -0.00053 1.91204 A56 1.94460 -0.00002 0.00022 -0.00048 -0.00026 1.94435 A57 1.88755 0.00001 0.00101 -0.00026 0.00075 1.88830 A58 1.88504 -0.00001 0.00047 -0.00050 -0.00003 1.88501 A59 1.88691 0.00002 0.00005 0.00014 0.00018 1.88710 A60 1.92847 -0.00001 -0.00055 0.00019 -0.00037 1.92810 A61 1.95046 0.00004 -0.00065 0.00061 -0.00004 1.95042 A62 1.91978 0.00001 -0.00122 0.00050 -0.00072 1.91905 A63 1.89549 0.00000 0.00113 -0.00013 0.00099 1.89649 A64 1.87717 -0.00002 0.00016 -0.00050 -0.00035 1.87682 A65 1.89052 -0.00003 0.00123 -0.00072 0.00051 1.89103 A66 1.94532 0.00002 0.00009 0.00065 0.00074 1.94606 A67 1.92854 0.00002 -0.00139 0.00075 -0.00065 1.92789 A68 1.92603 -0.00011 -0.00144 -0.00034 -0.00178 1.92425 A69 1.89467 0.00002 0.00114 0.00001 0.00114 1.89582 A70 1.88783 0.00005 0.00182 -0.00061 0.00121 1.88903 A71 1.87963 0.00001 -0.00010 -0.00051 -0.00062 1.87900 A72 1.93879 0.00006 -0.00106 0.00065 -0.00042 1.93837 A73 1.95119 -0.00001 -0.00039 -0.00015 -0.00054 1.95065 A74 1.90794 0.00007 -0.00027 0.00088 0.00060 1.90854 A75 1.88925 -0.00004 0.00053 -0.00063 -0.00010 1.88915 A76 1.89087 -0.00007 0.00021 -0.00031 -0.00011 1.89076 A77 1.88404 -0.00002 0.00108 -0.00048 0.00060 1.88465 D1 -0.44480 0.00007 0.00046 0.00236 0.00284 -0.44196 D2 1.50419 0.00008 0.00042 0.00281 0.00322 1.50741 D3 -2.05835 0.00006 -0.00138 0.00152 0.00010 -2.05825 D4 -1.94010 0.00000 0.00501 -0.00002 0.00490 -1.93519 D5 -2.88383 0.00003 0.00712 -0.00016 0.00707 -2.87676 D6 -3.11831 0.00007 -0.00042 0.00118 0.00077 -3.11754 D7 -2.65225 0.00005 -0.00361 0.00175 -0.00184 -2.65409 D8 -0.10390 -0.00008 -0.00158 -0.00177 -0.00337 -0.10728 D9 -2.02711 0.00009 -0.00160 -0.00033 -0.00192 -2.02903 D10 1.61886 0.00008 -0.00388 -0.00045 -0.00430 1.61456 D11 2.24284 -0.00007 -0.00419 -0.00111 -0.00530 2.23755 D12 2.61463 -0.00005 -0.00151 -0.00062 -0.00210 2.61253 D13 2.20304 0.00004 0.00649 0.00027 0.00669 2.20973 D14 1.40793 0.00011 0.00019 -0.00033 -0.00008 1.40786 D15 0.85202 0.00022 -0.00910 0.00372 -0.00537 0.84664 D16 -0.74811 0.00008 -0.00767 0.00195 -0.00573 -0.75384 D17 -3.00869 0.00009 -0.01263 0.00105 -0.01160 -3.02029 D18 -2.80413 0.00015 -0.00105 0.00240 0.00135 -2.80278 D19 2.76459 0.00011 -0.00044 0.00230 0.00187 2.76646 D20 1.93127 0.00006 -0.01021 0.00242 -0.00773 1.92354 D21 0.39684 -0.00008 -0.00602 -0.00035 -0.00641 0.39043 D22 -1.52810 -0.00007 -0.00581 -0.00085 -0.00667 -1.53477 D23 -2.77098 -0.00001 0.00087 0.00056 0.00143 -2.76955 D24 2.78159 0.00006 0.00087 0.00049 0.00135 2.78294 D25 -2.47336 0.00010 -0.01167 0.00269 -0.00907 -2.48243 D26 1.46077 0.00001 -0.00566 -0.00046 -0.00614 1.45463 D27 -0.45711 -0.00005 -0.00640 -0.00072 -0.00709 -0.46420 D28 2.80474 -0.00002 0.00035 0.00012 0.00048 2.80522 D29 -2.74293 0.00007 0.00088 0.00040 0.00130 -2.74163 D30 -1.26191 0.00009 -0.00876 0.00154 -0.00720 -1.26911 D31 2.79826 -0.00007 -0.01504 -0.00125 -0.01622 2.78204 D32 0.64074 -0.00011 -0.00875 -0.00083 -0.00959 0.63115 D33 -2.79239 -0.00009 -0.00216 -0.00031 -0.00248 -2.79487 D34 2.75216 0.00006 -0.00267 0.00034 -0.00235 2.74981 D35 -0.21226 0.00011 -0.00763 0.00133 -0.00625 -0.21851 D36 -1.76661 -0.00011 -0.00710 -0.00078 -0.00792 -1.77453 D37 1.69850 -0.00009 -0.00611 -0.00096 -0.00706 1.69144 D38 -2.78627 0.00010 0.00023 -0.00026 -0.00004 -2.78631 D39 2.77494 0.00009 0.00052 -0.00003 0.00047 2.77541 D40 0.88366 -0.00000 -0.00033 -0.00171 -0.00205 0.88161 D41 -0.87001 -0.00010 -0.00061 0.00009 -0.00052 -0.87053 D42 0.63876 0.00014 0.00133 0.00138 0.00273 0.64149 D43 0.04065 0.00004 0.00058 -0.00122 -0.00064 0.04001 D44 3.05799 0.00002 -0.00098 0.00110 0.00011 3.05810 D45 3.13967 0.00013 -0.00071 0.00137 0.00065 3.14031 D46 -0.12618 0.00011 -0.00227 0.00369 0.00140 -0.12478 D47 -0.02488 -0.00005 -0.00117 0.00086 -0.00031 -0.02519 D48 -3.06131 -0.00001 -0.00046 0.00082 0.00034 -3.06097 D49 -3.12497 -0.00013 0.00006 -0.00154 -0.00149 -3.12646 D50 0.12179 -0.00008 0.00077 -0.00158 -0.00084 0.12095 D51 1.33763 -0.00000 -0.01454 -0.00023 -0.01479 1.32284 D52 -0.75241 -0.00002 -0.01413 -0.00054 -0.01469 -0.76711 D53 -2.84227 -0.00010 -0.01297 -0.00211 -0.01510 -2.85736 D54 -0.22232 -0.00003 -0.01450 -0.00149 -0.01598 -0.23830 D55 -2.31236 -0.00005 -0.01409 -0.00180 -0.01588 -2.32824 D56 1.88097 -0.00012 -0.01293 -0.00336 -0.01628 1.86469 D57 2.86989 0.00007 -0.01598 0.00144 -0.01453 2.85536 D58 0.77985 0.00005 -0.01557 0.00113 -0.01443 0.76542 D59 -1.31000 -0.00003 -0.01441 -0.00043 -0.01484 -1.32484 D60 -0.04104 -0.00002 0.00024 0.00112 0.00136 -0.03968 D61 -3.12230 -0.00003 -0.00258 0.00159 -0.00100 -3.12330 D62 -3.05975 0.00001 0.00166 -0.00123 0.00042 -3.05933 D63 0.14218 -0.00001 -0.00116 -0.00076 -0.00194 0.14024 D64 -1.14310 -0.00007 -0.01636 -0.00124 -0.01761 -1.16071 D65 3.05141 -0.00008 -0.01652 -0.00163 -0.01816 3.03325 D66 0.96396 -0.00010 -0.01577 -0.00211 -0.01788 0.94608 D67 0.47184 0.00002 -0.01602 -0.00237 -0.01840 0.45344 D68 -1.61683 0.00001 -0.01618 -0.00276 -0.01894 -1.63578 D69 2.57890 -0.00001 -0.01543 -0.00323 -0.01867 2.56024 D70 -2.81556 -0.00000 -0.01781 0.00042 -0.01738 -2.83294 D71 1.37895 -0.00002 -0.01797 0.00004 -0.01793 1.36103 D72 -0.70850 -0.00004 -0.01721 -0.00044 -0.01765 -0.72615 D73 0.02587 -0.00002 -0.00096 -0.00061 -0.00157 0.02430 D74 -3.08445 -0.00010 -0.00034 -0.00236 -0.00271 -3.08716 D75 3.10921 0.00000 0.00181 -0.00103 0.00077 3.10998 D76 -0.00111 -0.00008 0.00243 -0.00278 -0.00037 -0.00148 D77 0.72562 -0.00004 -0.01456 0.00089 -0.01368 0.71194 D78 -1.38714 -0.00006 -0.01516 0.00052 -0.01466 -1.40180 D79 2.79551 -0.00006 -0.01547 0.00069 -0.01479 2.78072 D80 2.26216 0.00002 -0.01338 0.00156 -0.01182 2.25034 D81 0.14940 -0.00001 -0.01399 0.00118 -0.01280 0.13659 D82 -1.95114 -0.00001 -0.01430 0.00136 -0.01293 -1.96407 D83 -0.81001 -0.00000 -0.01667 0.00208 -0.01458 -0.82460 D84 -2.92277 -0.00003 -0.01728 0.00171 -0.01557 -2.93834 D85 1.25988 -0.00003 -0.01759 0.00188 -0.01569 1.24418 D86 -0.00051 0.00004 0.00133 -0.00016 0.00117 0.00066 D87 3.03654 -0.00000 0.00061 -0.00008 0.00051 3.03705 D88 3.10904 0.00013 0.00062 0.00163 0.00225 3.11129 D89 -0.13710 0.00008 -0.00010 0.00171 0.00159 -0.13551 D90 1.25931 0.00006 0.02141 0.00075 0.02216 1.28147 D91 -0.84900 0.00001 0.02086 -0.00020 0.02067 -0.82834 D92 -2.92591 0.00006 0.02280 0.00018 0.02298 -2.90293 D93 2.83548 0.00007 0.02089 0.00197 0.02286 2.85834 D94 0.72717 0.00003 0.02033 0.00102 0.02136 0.74852 D95 -1.34974 0.00007 0.02227 0.00140 0.02367 -1.32607 D96 -0.26900 -0.00002 0.02165 -0.00009 0.02155 -0.24745 D97 -2.37731 -0.00007 0.02110 -0.00104 0.02005 -2.35726 D98 1.82897 -0.00002 0.02304 -0.00067 0.02236 1.85134 D99 1.23700 -0.00008 0.00017 -0.00190 -0.00175 1.23525 D100 -0.87547 -0.00007 0.00051 -0.00144 -0.00095 -0.87642 D101 -2.96046 -0.00008 -0.00042 -0.00132 -0.00175 -2.96222 D102 -0.38091 -0.00011 0.00118 -0.00211 -0.00092 -0.38183 D103 -2.49338 -0.00009 0.00152 -0.00165 -0.00012 -2.49350 D104 1.70481 -0.00011 0.00059 -0.00153 -0.00093 1.70388 D105 2.88414 -0.00005 0.00207 -0.00217 -0.00010 2.88404 D106 0.77167 -0.00003 0.00240 -0.00171 0.00070 0.77237 D107 -1.31332 -0.00005 0.00147 -0.00159 -0.00010 -1.31343 Item Value Threshold Converged? Maximum Force 0.000531 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.049366 0.001800 NO RMS Displacement 0.009408 0.001200 NO Predicted change in Energy=-1.149417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.068699 -1.984410 10.736997 2 16 0 1.981357 0.073196 10.372955 3 16 0 3.990735 0.067359 11.070156 4 16 0 4.650038 -1.586697 10.155070 5 16 0 3.120040 -2.960432 10.692236 6 8 0 0.437302 -2.019433 12.322567 7 6 0 0.636966 -2.566641 8.533540 8 6 0 0.390305 -3.735536 9.351564 9 6 0 -0.737874 -3.443716 10.197607 10 6 0 -1.150758 -2.099242 9.948503 11 6 0 -0.301017 -1.548804 8.916913 12 6 0 1.716743 -2.400364 7.497172 13 6 0 1.065715 -5.070436 9.228432 14 6 0 -1.351665 -4.338869 11.230329 15 6 0 -2.253527 -1.393764 10.679457 16 6 0 -0.469890 -0.207568 8.264700 17 1 0 2.474227 -3.191605 7.582100 18 1 0 2.232350 -1.432848 7.613219 19 1 0 1.284867 -2.436591 6.483102 20 1 0 2.063361 -4.975760 8.780859 21 1 0 0.461460 -5.731796 8.585709 22 1 0 1.177751 -5.555516 10.209094 23 1 0 -1.451098 -3.807712 12.190804 24 1 0 -0.753063 -5.245651 11.390548 25 1 0 -2.362779 -4.642187 10.912284 26 1 0 -2.205554 -0.306318 10.528482 27 1 0 -2.194276 -1.601903 11.759600 28 1 0 -3.235364 -1.748576 10.323727 29 1 0 0.436311 0.080693 7.714166 30 1 0 -0.690315 0.579520 9.001429 31 1 0 -1.309547 -0.251193 7.551775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.280179 0.000000 3 S 3.585951 2.126905 0.000000 4 S 3.650041 3.150330 2.001990 0.000000 5 S 2.272140 3.255985 3.173082 2.125227 0.000000 6 O 1.707021 3.250259 4.306984 4.757357 3.277276 7 C 2.319614 3.487059 4.961869 4.437837 3.313714 8 C 2.333684 4.252191 5.511684 4.838229 3.138414 9 C 2.384160 4.449004 5.953884 5.699116 3.919404 10 C 2.358155 3.835334 5.690976 5.827058 4.419785 11 C 2.319176 3.155975 5.066318 5.103666 4.104643 12 C 3.330081 3.802453 4.901725 4.041125 3.534311 13 C 3.435016 5.348392 6.192304 5.083549 3.288631 14 C 3.412479 5.595574 6.926885 6.689624 4.710179 15 C 3.374813 4.492233 6.424822 6.926140 5.597307 16 C 3.411257 3.245332 5.276679 5.629312 5.134081 17 H 3.658716 4.323277 5.008710 3.732299 3.184880 18 H 3.378800 3.153936 4.158479 3.511394 3.549909 19 H 4.283318 4.681356 5.884943 5.052726 4.621589 20 H 3.709987 5.294663 5.864188 4.479408 2.971781 21 H 4.363448 6.261172 7.229001 6.098272 4.380179 22 H 3.611560 5.688149 6.345946 5.273634 3.277251 23 H 3.433273 5.490699 6.773889 6.804483 4.884557 24 H 3.792312 6.066521 7.129820 6.641374 4.550911 25 H 4.343909 6.434068 7.910239 7.686937 5.739166 26 H 3.685133 4.206951 6.231134 6.984120 5.952570 27 H 3.440790 4.707935 6.443301 7.029892 5.588097 28 H 4.330285 5.525889 7.488076 7.888866 6.480398 29 H 3.715114 3.075123 4.888433 5.147202 5.031873 30 H 3.560908 3.045534 5.143362 5.877308 5.468903 31 H 4.336558 4.346762 6.369731 6.639079 6.068255 6 7 8 9 10 6 O 0.000000 7 C 3.833540 0.000000 8 C 3.431337 1.447868 0.000000 9 C 2.815151 2.329928 1.440047 0.000000 10 C 2.857356 2.327346 2.325654 1.428333 0.000000 11 C 3.516402 1.436238 2.334233 2.328457 1.445413 12 C 5.006647 1.505863 2.642138 3.795534 3.784476 13 C 4.390581 2.633570 1.501100 2.615044 3.776142 14 C 3.126208 3.790530 2.632152 1.498183 2.588314 15 C 3.214317 3.786233 3.773201 2.594550 1.499365 16 C 4.535651 2.619663 3.790484 3.778968 2.622442 17 H 5.291037 2.161329 2.787400 4.149943 4.464710 18 H 5.073878 2.162805 3.423061 4.420960 4.164499 19 H 5.915381 2.154294 3.273465 4.347796 4.249126 20 H 4.891588 2.810626 2.159393 3.493030 4.468591 21 H 5.267479 3.170446 2.139311 3.044984 4.201417 22 H 4.185560 3.468905 2.160499 2.851220 4.175607 23 H 2.604105 4.390428 3.384857 2.148026 2.834958 24 H 3.562880 4.155932 2.783018 2.161090 3.483898 25 H 4.087566 4.354858 3.292011 2.141825 2.977321 26 H 3.624664 4.143522 4.459053 3.479486 2.159525 27 H 2.723319 4.399332 4.126874 2.820143 2.148570 28 H 4.190131 4.343840 4.247185 3.021069 2.146938 29 H 5.064374 2.778492 4.152926 4.468518 3.501880 30 H 4.365322 3.446582 4.462067 4.197563 2.878320 31 H 5.379462 3.180264 4.274270 4.185623 3.030644 11 12 13 14 15 11 C 0.000000 12 C 2.610014 0.000000 13 C 3.790368 3.248136 0.000000 14 C 3.773621 5.206668 3.222811 0.000000 15 C 2.634937 5.186832 5.161470 3.128971 0.000000 16 C 1.500938 3.190426 5.189832 5.161408 3.227921 17 H 3.490344 1.098663 2.867807 5.409551 5.931064 18 H 2.851493 1.102454 4.147529 5.862901 5.433824 19 H 3.037537 1.102800 3.810774 5.753792 5.587228 20 H 4.165672 2.898389 1.097535 4.250640 5.922069 21 H 4.264796 3.722780 1.102549 3.495952 5.529328 22 H 4.462088 4.195238 1.099797 2.986821 5.414342 23 H 4.140496 5.834897 4.087111 1.102056 2.958920 24 H 4.471005 5.417931 2.830795 1.098293 4.194530 25 H 4.219168 5.773323 3.843609 1.102500 3.258588 26 H 2.787146 5.381289 5.923525 4.181290 1.098923 27 H 3.415863 5.839683 5.391204 2.912234 1.101609 28 H 3.260280 5.739129 5.543799 3.328643 1.102923 29 H 2.155346 2.800399 5.405856 5.923917 4.266404 30 H 2.165285 4.115389 5.920910 5.440214 3.025435 31 H 2.136476 3.712189 5.628335 5.499330 3.461064 16 17 18 19 20 16 C 0.000000 17 H 4.247146 0.000000 18 H 3.037736 1.775585 0.000000 19 H 3.349897 1.786735 1.783926 0.000000 20 H 5.423969 2.188387 3.734189 3.511854 0.000000 21 H 5.611378 3.392791 4.750026 3.994663 1.782067 22 H 5.924183 3.764309 4.984691 4.860266 1.777718 23 H 5.416466 6.085057 6.337354 6.476368 5.034232 24 H 5.935773 5.398035 6.141528 6.010574 3.849099 25 H 5.500780 6.049045 6.503761 6.147164 4.923918 26 H 2.854293 6.237499 5.427966 5.752060 6.563651 27 H 4.139082 6.463249 6.067625 6.375153 6.195425 28 H 3.776525 6.496021 6.110846 5.971285 6.393094 29 H 1.098810 3.857264 2.350905 2.927847 5.417826 30 H 1.100392 5.123496 3.810345 4.397754 6.204234 31 H 1.102357 4.792066 3.734317 3.556545 5.933691 21 22 23 24 25 21 H 0.000000 22 H 1.783123 0.000000 23 H 4.511839 3.727310 0.000000 24 H 3.094919 2.284708 1.787549 0.000000 25 H 3.817922 3.723440 1.778236 1.784403 0.000000 26 H 6.350050 6.253226 3.948706 5.220143 4.355661 27 H 5.846583 5.422702 2.367244 3.935759 3.160643 28 H 5.705546 5.829367 3.302972 4.419215 3.079089 29 H 5.877521 6.208160 6.222724 6.580299 6.353618 30 H 6.429007 6.525856 5.477108 6.296384 5.806438 31 H 5.851709 6.433028 5.847175 6.323802 5.628778 26 27 28 29 30 26 H 0.000000 27 H 1.787266 0.000000 28 H 1.783968 1.779637 0.000000 29 H 3.879382 5.110446 4.861814 0.000000 30 H 2.326488 3.824658 3.694019 1.781898 0.000000 31 H 3.109124 4.506990 3.692512 1.784528 1.781862 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.170510 -0.103753 -0.454604 2 16 0 1.413220 -1.622137 0.166303 3 16 0 3.322044 -0.916841 -0.452304 4 16 0 3.245717 0.936904 0.299870 5 16 0 1.359195 1.576258 -0.440974 6 8 0 -0.647483 -0.449307 -2.056793 7 6 0 -0.953630 0.461997 1.654248 8 6 0 -1.555707 1.374019 0.704490 9 6 0 -2.426183 0.603899 -0.145757 10 6 0 -2.325516 -0.769433 0.233667 11 6 0 -1.412503 -0.864559 1.350169 12 6 0 0.028503 0.808357 2.741940 13 6 0 -1.438194 2.870512 0.705594 14 6 0 -3.249450 1.105891 -1.292399 15 6 0 -3.026953 -1.901000 -0.455998 16 6 0 -1.117892 -2.107237 2.138694 17 1 0 0.440389 1.816809 2.598992 18 1 0 0.874891 0.102004 2.751811 19 1 0 -0.461140 0.766915 3.729209 20 1 0 -0.514155 3.200228 1.197551 21 1 0 -2.292255 3.307288 1.249118 22 1 0 -1.441254 3.274082 -0.317478 23 1 0 -3.070653 0.494806 -2.191918 24 1 0 -3.021882 2.154046 -1.528687 25 1 0 -4.321685 1.030297 -1.047238 26 1 0 -2.588511 -2.871576 -0.185108 27 1 0 -2.968030 -1.781289 -1.549497 28 1 0 -4.094166 -1.914763 -0.177961 29 1 0 -0.214025 -1.981506 2.750739 30 1 0 -0.972484 -2.980374 1.484972 31 1 0 -1.964612 -2.322630 2.810900 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5160093 0.2807826 0.2595942 Standard basis: def2TZVPP (5D, 7F) There are 884 symmetry adapted cartesian basis functions of A symmetry. There are 775 symmetry adapted basis functions of A symmetry. 775 basis functions, 1192 primitive gaussians, 884 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1962.4707762946 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36740 LenP2D= 76733. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 775 RedAO= T EigKep= 6.02D-06 NBF= 775 NBsUse= 775 1.00D-06 EigRej= -1.00D+00 NBFU= 775 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001265 0.000203 0.000863 Ang= -0.18 deg. ExpMin= 4.40D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 75. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 18391728. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1940 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1429 317. Error on total polarization charges = 0.01884 SCF Done: E(RMN15L) = -2135.88513983 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36740 LenP2D= 76733. LDataN: DoStor=T MaxTD1=10 Len= 848 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.000306404 0.000123852 0.000037118 2 16 -0.000427696 -0.000068407 0.000171287 3 16 0.000299778 -0.000304046 -0.000065754 4 16 0.000155363 0.000672045 0.000031975 5 16 -0.000513896 -0.000559949 0.000242393 6 8 0.000078429 0.000175407 0.000011738 7 6 0.000073109 -0.000137724 0.000019026 8 6 0.000094191 0.000091007 -0.000489391 9 6 0.000159089 -0.000377243 -0.000204147 10 6 0.000115833 0.000472466 0.000077314 11 6 -0.000425560 0.000147300 0.000392074 12 6 -0.000240047 -0.000032672 0.000310600 13 6 -0.000217632 0.000290181 0.000059451 14 6 0.000172774 0.000225636 -0.000183659 15 6 0.000240624 -0.000216876 -0.000361078 16 6 0.000169688 -0.000325065 0.000207580 17 1 0.000062240 -0.000022825 0.000023718 18 1 0.000106320 -0.000093732 -0.000112098 19 1 0.000024296 -0.000079103 -0.000161277 20 1 0.000120715 -0.000025267 -0.000058986 21 1 -0.000039449 -0.000067224 -0.000037670 22 1 0.000063028 -0.000036302 0.000110005 23 1 -0.000061635 0.000031756 0.000093289 24 1 -0.000063386 -0.000099301 -0.000010081 25 1 -0.000144378 -0.000030495 -0.000005237 26 1 -0.000050714 0.000073817 -0.000023683 27 1 -0.000047096 -0.000028062 0.000115137 28 1 -0.000072353 -0.000034456 -0.000035806 29 1 0.000144768 0.000157242 0.000008687 30 1 -0.000100408 0.000055053 0.000022610 31 1 0.000017599 0.000022985 -0.000185135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672045 RMS 0.000203787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000533153 RMS 0.000092912 Search for a local minimum. Step number 20 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 DE= -1.15D-05 DEPred=-1.15D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 1.7523D+00 3.3891D-01 Trust test= 1.00D+00 RLast= 1.13D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00055 0.00229 0.00315 0.00621 0.00803 Eigenvalues --- 0.00861 0.01045 0.01961 0.02030 0.02574 Eigenvalues --- 0.02740 0.02991 0.03690 0.03966 0.04346 Eigenvalues --- 0.04667 0.04791 0.05201 0.05302 0.05720 Eigenvalues --- 0.05749 0.05772 0.05816 0.05845 0.05898 Eigenvalues --- 0.05937 0.05981 0.05995 0.06007 0.06041 Eigenvalues --- 0.06698 0.07792 0.08608 0.09154 0.09635 Eigenvalues --- 0.12907 0.14826 0.15807 0.15966 0.15984 Eigenvalues --- 0.15993 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16007 0.16022 0.16043 0.16146 0.16191 Eigenvalues --- 0.16631 0.16893 0.17495 0.19200 0.21835 Eigenvalues --- 0.22108 0.22361 0.22937 0.23351 0.25108 Eigenvalues --- 0.30640 0.32027 0.32620 0.32758 0.33036 Eigenvalues --- 0.33352 0.33739 0.34341 0.36445 0.37224 Eigenvalues --- 0.39421 0.42499 0.51652 0.57319 0.57474 Eigenvalues --- 0.57560 0.57645 0.57670 0.57715 0.57771 Eigenvalues --- 0.57793 0.57848 0.57892 0.57936 0.57981 Eigenvalues --- 0.58040 0.58241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.57526569D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.95643 -0.25583 -0.56457 1.37136 RFO-DIIS coefs: 0.00792 -0.60245 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01526673 RMS(Int)= 0.00018020 Iteration 2 RMS(Cart)= 0.00019030 RMS(Int)= 0.00001378 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30891 -0.00021 -0.00081 -0.00126 -0.00206 4.30685 R2 4.29372 -0.00011 0.00239 -0.00088 0.00152 4.29524 R3 3.22580 -0.00003 -0.00059 0.00023 -0.00036 3.22544 R4 4.38344 0.00011 -0.00140 -0.00052 -0.00192 4.38151 R5 4.41002 0.00010 0.00186 0.00348 0.00535 4.41537 R6 4.50541 -0.00003 0.00257 0.00156 0.00412 4.50953 R7 4.45627 -0.00003 0.00390 -0.00141 0.00246 4.45873 R8 4.38261 -0.00004 -0.00281 -0.00243 -0.00527 4.37734 R9 4.01927 0.00014 0.00030 0.00089 0.00119 4.02046 R10 3.78321 -0.00033 0.00149 -0.00166 -0.00017 3.78304 R11 4.01610 0.00053 -0.00250 0.00299 0.00049 4.01658 R12 2.73607 -0.00034 -0.00238 0.00004 -0.00233 2.73374 R13 2.71410 0.00017 0.00217 0.00027 0.00246 2.71656 R14 2.84567 -0.00013 0.00070 -0.00092 -0.00022 2.84545 R15 2.72129 -0.00006 -0.00096 -0.00032 -0.00127 2.72002 R16 2.83667 -0.00018 0.00108 -0.00100 0.00007 2.83674 R17 2.69916 0.00011 -0.00196 0.00103 -0.00094 2.69822 R18 2.83116 -0.00008 0.00114 -0.00097 0.00018 2.83133 R19 2.73143 -0.00027 -0.00049 -0.00012 -0.00058 2.73086 R20 2.83339 -0.00028 0.00034 -0.00100 -0.00066 2.83273 R21 2.83636 -0.00015 0.00182 -0.00158 0.00024 2.83660 R22 2.07617 0.00005 0.00036 -0.00000 0.00035 2.07652 R23 2.08334 -0.00006 -0.00076 0.00010 -0.00067 2.08267 R24 2.08399 0.00016 -0.00007 0.00041 0.00034 2.08433 R25 2.07404 0.00013 -0.00003 0.00014 0.00011 2.07415 R26 2.08351 0.00008 -0.00018 0.00025 0.00006 2.08358 R27 2.07832 0.00012 0.00049 0.00013 0.00063 2.07894 R28 2.08258 0.00012 0.00059 0.00011 0.00070 2.08328 R29 2.07547 0.00006 0.00026 0.00004 0.00030 2.07578 R30 2.08342 0.00012 -0.00004 0.00038 0.00033 2.08376 R31 2.07666 0.00007 -0.00016 0.00005 -0.00011 2.07656 R32 2.08174 0.00014 0.00069 0.00010 0.00079 2.08253 R33 2.08422 0.00007 -0.00033 0.00037 0.00004 2.08426 R34 2.07645 0.00014 0.00035 0.00007 0.00042 2.07687 R35 2.07944 0.00007 -0.00004 0.00018 0.00014 2.07958 R36 2.08315 0.00012 -0.00027 0.00036 0.00010 2.08325 A1 1.59392 0.00017 0.00089 0.00057 0.00145 1.59538 A2 1.89110 -0.00016 -0.00346 -0.00057 -0.00403 1.88707 A3 1.72070 0.00008 -0.00137 0.00018 -0.00118 1.71951 A4 2.34437 -0.00000 -0.00328 0.00012 -0.00316 2.34121 A5 2.53135 -0.00005 0.00645 -0.00013 0.00633 2.53768 A6 1.94687 -0.00008 0.00943 -0.00036 0.00907 1.95595 A7 1.51237 -0.00001 0.00457 -0.00034 0.00422 1.51659 A8 1.92136 -0.00002 0.00076 0.00007 0.00082 1.92217 A9 1.61231 -0.00002 0.00504 0.00015 0.00521 1.61752 A10 1.49916 -0.00006 -0.00301 0.00059 -0.00238 1.49678 A11 2.00063 -0.00011 -0.00803 -0.00013 -0.00814 1.99249 A12 2.53609 -0.00006 -0.00377 0.00035 -0.00346 2.53263 A13 2.21234 0.00003 0.00822 0.00039 0.00862 2.22096 A14 2.51213 0.00004 -0.00027 -0.00001 -0.00033 2.51180 A15 2.01364 0.00014 0.00705 0.00008 0.00714 2.02078 A16 1.48801 0.00013 0.00319 0.00004 0.00327 1.49128 A17 1.53224 0.00007 -0.00547 -0.00046 -0.00590 1.52634 A18 2.11106 -0.00001 -0.00928 -0.00034 -0.00963 2.10143 A19 1.03610 -0.00009 -0.00089 0.00002 -0.00087 1.03524 A20 1.04139 -0.00004 -0.00052 0.00035 -0.00016 1.04123 A21 1.03719 -0.00000 -0.00107 -0.00026 -0.00132 1.03587 A22 1.05106 -0.00003 0.00018 -0.00018 0.00001 1.05107 A23 1.03548 -0.00004 -0.00037 0.00027 -0.00008 1.03540 A24 1.90004 -0.00000 0.00113 -0.00010 0.00102 1.90106 A25 1.73509 -0.00006 -0.00008 -0.00033 -0.00041 1.73469 A26 1.75324 0.00010 0.00026 0.00051 0.00076 1.75400 A27 1.95765 -0.00026 -0.00165 -0.00083 -0.00249 1.95516 A28 2.08585 0.00008 0.00183 -0.00023 0.00160 2.08745 A29 1.88606 0.00003 0.00026 -0.00023 0.00003 1.88608 A30 2.21447 -0.00015 -0.00285 0.00001 -0.00286 2.21161 A31 2.18187 0.00012 0.00272 0.00025 0.00296 2.18482 A32 2.19591 -0.00001 0.00130 -0.00127 0.00003 2.19594 A33 1.87738 0.00002 -0.00005 0.00053 0.00048 1.87786 A34 2.20798 -0.00002 0.00127 0.00100 0.00225 2.21024 A35 2.19063 -0.00000 -0.00134 -0.00107 -0.00243 2.18821 A36 2.11789 -0.00004 0.00252 -0.00039 0.00213 2.12002 A37 1.89099 -0.00001 0.00070 -0.00037 0.00034 1.89133 A38 2.22039 0.00004 0.00110 0.00052 0.00161 2.22201 A39 2.17026 -0.00003 -0.00160 -0.00019 -0.00179 2.16847 A40 2.10170 0.00001 0.00472 -0.00056 0.00416 2.10586 A41 1.88914 -0.00003 0.00036 -0.00002 0.00034 1.88948 A42 2.17788 0.00004 -0.00250 -0.00090 -0.00340 2.17448 A43 2.21572 -0.00001 0.00222 0.00091 0.00313 2.21886 A44 2.18379 -0.00005 -0.00077 -0.00143 -0.00222 2.18156 A45 1.88028 -0.00002 -0.00127 0.00015 -0.00113 1.87915 A46 2.20281 0.00001 -0.00098 0.00027 -0.00070 2.20211 A47 2.19479 0.00000 0.00200 -0.00032 0.00165 2.19644 A48 1.94084 -0.00006 -0.00095 0.00015 -0.00080 1.94003 A49 1.93887 0.00027 0.00093 0.00119 0.00212 1.94099 A50 1.92667 0.00003 -0.00121 0.00091 -0.00030 1.92637 A51 1.87700 -0.00010 0.00045 -0.00104 -0.00059 1.87642 A52 1.89381 -0.00005 0.00036 -0.00104 -0.00068 1.89313 A53 1.88471 -0.00009 0.00049 -0.00027 0.00022 1.88493 A54 1.94522 0.00004 -0.00010 0.00059 0.00049 1.94571 A55 1.91204 0.00003 -0.00149 0.00086 -0.00063 1.91141 A56 1.94435 -0.00000 -0.00025 -0.00020 -0.00045 1.94389 A57 1.88830 -0.00003 0.00167 -0.00072 0.00094 1.88924 A58 1.88501 -0.00004 -0.00031 -0.00022 -0.00052 1.88449 A59 1.88710 -0.00000 0.00058 -0.00037 0.00021 1.88731 A60 1.92810 0.00002 -0.00077 0.00053 -0.00024 1.92786 A61 1.95042 0.00008 -0.00017 0.00064 0.00048 1.95090 A62 1.91905 0.00005 -0.00130 0.00082 -0.00049 1.91857 A63 1.89649 -0.00003 0.00169 -0.00039 0.00129 1.89778 A64 1.87682 -0.00006 -0.00037 -0.00075 -0.00112 1.87570 A65 1.89103 -0.00007 0.00097 -0.00094 0.00004 1.89107 A66 1.94606 0.00006 0.00078 0.00109 0.00187 1.94793 A67 1.92789 0.00003 -0.00110 0.00070 -0.00040 1.92748 A68 1.92425 -0.00002 -0.00359 0.00085 -0.00274 1.92150 A69 1.89582 -0.00003 0.00222 -0.00081 0.00140 1.89722 A70 1.88903 -0.00002 0.00261 -0.00128 0.00133 1.89037 A71 1.87900 -0.00003 -0.00082 -0.00067 -0.00150 1.87750 A72 1.93837 0.00009 -0.00110 0.00097 -0.00013 1.93824 A73 1.95065 0.00001 -0.00063 -0.00023 -0.00086 1.94978 A74 1.90854 0.00005 0.00083 0.00040 0.00123 1.90978 A75 1.88915 -0.00005 -0.00020 -0.00026 -0.00045 1.88870 A76 1.89076 -0.00007 -0.00037 -0.00034 -0.00072 1.89004 A77 1.88465 -0.00003 0.00155 -0.00060 0.00095 1.88559 D1 -0.44196 0.00006 0.00655 -0.00126 0.00531 -0.43665 D2 1.50741 0.00008 0.00715 -0.00106 0.00608 1.51349 D3 -2.05825 0.00005 0.00135 -0.00150 -0.00014 -2.05839 D4 -1.93519 -0.00002 0.00969 -0.00263 0.00705 -1.92814 D5 -2.87676 0.00003 0.01319 -0.00200 0.01117 -2.86558 D6 -3.11754 0.00006 0.00294 -0.00196 0.00095 -3.11659 D7 -2.65409 0.00004 -0.00156 -0.00162 -0.00320 -2.65729 D8 -0.10728 -0.00004 -0.00750 0.00166 -0.00585 -0.11313 D9 -2.02903 0.00007 -0.00425 0.00203 -0.00222 -2.03125 D10 1.61456 0.00005 -0.00870 0.00186 -0.00681 1.60775 D11 2.23755 -0.00005 -0.01075 0.00172 -0.00905 2.22850 D12 2.61253 -0.00003 -0.00515 0.00199 -0.00318 2.60935 D13 2.20973 0.00003 0.01013 0.00247 0.01254 2.22227 D14 1.40786 0.00008 -0.00130 0.00165 0.00040 1.40826 D15 0.84664 0.00021 -0.00812 0.00063 -0.00750 0.83915 D16 -0.75384 0.00004 -0.00972 0.00003 -0.00970 -0.76354 D17 -3.02029 0.00007 -0.02016 -0.00038 -0.02055 -3.04084 D18 -2.80278 0.00013 0.00284 0.00028 0.00311 -2.79967 D19 2.76646 0.00007 0.00361 0.00010 0.00371 2.77017 D20 1.92354 0.00010 -0.01327 0.00221 -0.01107 1.91247 D21 0.39043 -0.00007 -0.01195 0.00084 -0.01113 0.37930 D22 -1.53477 -0.00003 -0.01206 0.00047 -0.01160 -1.54637 D23 -2.76955 -0.00002 0.00176 0.00135 0.00312 -2.76643 D24 2.78294 0.00005 0.00187 0.00096 0.00284 2.78578 D25 -2.48243 0.00010 -0.01493 0.00094 -0.01400 -2.49643 D26 1.45463 0.00001 -0.01079 -0.00003 -0.01083 1.44380 D27 -0.46420 -0.00003 -0.01247 -0.00011 -0.01257 -0.47677 D28 2.80522 0.00000 0.00093 0.00027 0.00120 2.80641 D29 -2.74163 0.00008 0.00221 0.00054 0.00275 -2.73889 D30 -1.26911 0.00006 -0.01106 -0.00049 -0.01156 -1.28067 D31 2.78204 -0.00007 -0.02728 -0.00166 -0.02889 2.75314 D32 0.63115 -0.00010 -0.01615 -0.00132 -0.01749 0.61366 D33 -2.79487 -0.00008 -0.00346 -0.00107 -0.00453 -2.79940 D34 2.74981 0.00003 -0.00309 -0.00079 -0.00388 2.74593 D35 -0.21851 0.00011 -0.00842 0.00008 -0.00834 -0.22685 D36 -1.77453 -0.00009 -0.01239 -0.00034 -0.01278 -1.78731 D37 1.69144 -0.00009 -0.01110 -0.00085 -0.01192 1.67952 D38 -2.78631 0.00008 0.00192 -0.00068 0.00124 -2.78507 D39 2.77541 0.00008 0.00254 -0.00017 0.00237 2.77778 D40 0.88161 0.00001 -0.00443 0.00090 -0.00355 0.87806 D41 -0.87053 -0.00008 -0.00145 0.00021 -0.00124 -0.87177 D42 0.64149 0.00012 0.00610 -0.00105 0.00505 0.64654 D43 0.04001 0.00005 0.00068 -0.00140 -0.00072 0.03930 D44 3.05810 0.00005 -0.00067 0.00242 0.00175 3.05985 D45 3.14031 0.00011 0.00355 -0.00071 0.00281 -3.14006 D46 -0.12478 0.00010 0.00220 0.00311 0.00528 -0.11951 D47 -0.02519 -0.00007 -0.00246 0.00100 -0.00145 -0.02664 D48 -3.06097 -0.00003 0.00012 0.00004 0.00015 -3.06082 D49 -3.12646 -0.00011 -0.00506 0.00035 -0.00474 -3.13120 D50 0.12095 -0.00008 -0.00248 -0.00062 -0.00314 0.11782 D51 1.32284 0.00001 -0.02250 -0.00079 -0.02332 1.29952 D52 -0.76711 0.00001 -0.02306 -0.00037 -0.02345 -0.79056 D53 -2.85736 -0.00007 -0.02349 -0.00140 -0.02491 -2.88227 D54 -0.23830 -0.00002 -0.02427 -0.00268 -0.02694 -0.26524 D55 -2.32824 -0.00003 -0.02484 -0.00226 -0.02708 -2.35532 D56 1.86469 -0.00010 -0.02526 -0.00328 -0.02854 1.83615 D57 2.85536 0.00003 -0.02105 -0.00190 -0.02294 2.83242 D58 0.76542 0.00003 -0.02161 -0.00148 -0.02308 0.74234 D59 -1.32484 -0.00005 -0.02204 -0.00250 -0.02453 -1.34937 D60 -0.03968 -0.00002 0.00136 0.00127 0.00263 -0.03705 D61 -3.12330 -0.00001 -0.00245 0.00186 -0.00059 -3.12389 D62 -3.05933 -0.00001 0.00249 -0.00268 -0.00021 -3.05953 D63 0.14024 -0.00001 -0.00132 -0.00209 -0.00343 0.13681 D64 -1.16071 -0.00005 -0.02597 -0.00210 -0.02807 -1.18879 D65 3.03325 -0.00006 -0.02701 -0.00214 -0.02915 3.00410 D66 0.94608 -0.00007 -0.02660 -0.00211 -0.02872 0.91736 D67 0.45344 0.00001 -0.02524 -0.00420 -0.02944 0.42400 D68 -1.63578 -0.00000 -0.02628 -0.00424 -0.03052 -1.66630 D69 2.56024 -0.00001 -0.02588 -0.00420 -0.03008 2.53015 D70 -2.83294 0.00001 -0.02671 0.00043 -0.02628 -2.85922 D71 1.36103 -0.00000 -0.02775 0.00039 -0.02735 1.33367 D72 -0.72615 -0.00002 -0.02734 0.00042 -0.02692 -0.75307 D73 0.02430 -0.00002 -0.00290 -0.00067 -0.00357 0.02073 D74 -3.08716 -0.00007 -0.00585 -0.00051 -0.00635 -3.09352 D75 3.10998 -0.00003 0.00088 -0.00121 -0.00034 3.10964 D76 -0.00148 -0.00007 -0.00207 -0.00105 -0.00312 -0.00460 D77 0.71194 -0.00004 -0.02011 -0.00068 -0.02080 0.69114 D78 -1.40180 -0.00007 -0.02161 -0.00098 -0.02260 -1.42440 D79 2.78072 -0.00007 -0.02184 -0.00077 -0.02263 2.75810 D80 2.25034 0.00002 -0.01759 0.00056 -0.01703 2.23331 D81 0.13659 -0.00001 -0.01909 0.00025 -0.01883 0.11776 D82 -1.96407 -0.00001 -0.01932 0.00046 -0.01886 -1.98292 D83 -0.82460 0.00002 -0.02206 0.00124 -0.02082 -0.84541 D84 -2.93834 -0.00000 -0.02356 0.00093 -0.02262 -2.96096 D85 1.24418 -0.00000 -0.02380 0.00114 -0.02265 1.22154 D86 0.00066 0.00005 0.00331 -0.00021 0.00310 0.00376 D87 3.03705 0.00002 0.00056 0.00079 0.00133 3.03838 D88 3.11129 0.00010 0.00623 -0.00042 0.00583 3.11711 D89 -0.13551 0.00007 0.00348 0.00058 0.00405 -0.13146 D90 1.28147 0.00003 0.03269 0.00044 0.03314 1.31461 D91 -0.82834 -0.00000 0.03011 0.00027 0.03038 -0.79796 D92 -2.90293 0.00003 0.03408 0.00012 0.03420 -2.86873 D93 2.85834 0.00004 0.03451 0.00079 0.03529 2.89363 D94 0.74852 0.00001 0.03193 0.00061 0.03253 0.78106 D95 -1.32607 0.00004 0.03589 0.00046 0.03636 -1.28971 D96 -0.24745 -0.00001 0.03106 0.00100 0.03206 -0.21539 D97 -2.35726 -0.00004 0.02848 0.00082 0.02930 -2.32795 D98 1.85134 -0.00001 0.03245 0.00068 0.03312 1.88446 D99 1.23525 -0.00007 -0.01528 -0.00217 -0.01747 1.21778 D100 -0.87642 -0.00007 -0.01383 -0.00236 -0.01621 -0.89262 D101 -2.96222 -0.00007 -0.01591 -0.00173 -0.01766 -2.97987 D102 -0.38183 -0.00009 -0.01410 -0.00203 -0.01613 -0.39797 D103 -2.49350 -0.00009 -0.01265 -0.00222 -0.01487 -2.50837 D104 1.70388 -0.00009 -0.01473 -0.00159 -0.01632 1.68756 D105 2.88404 -0.00005 -0.01087 -0.00320 -0.01405 2.86999 D106 0.77237 -0.00005 -0.00942 -0.00339 -0.01279 0.75958 D107 -1.31343 -0.00005 -0.01150 -0.00276 -0.01424 -1.32766 Item Value Threshold Converged? Maximum Force 0.000533 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.077672 0.001800 NO RMS Displacement 0.015268 0.001200 NO Predicted change in Energy=-1.737703D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.069416 -1.977220 10.735860 2 16 0 1.998500 0.070746 10.365890 3 16 0 4.007397 0.053720 11.066215 4 16 0 4.653685 -1.612432 10.164082 5 16 0 3.113355 -2.971177 10.710781 6 8 0 0.428581 -1.991511 12.317756 7 6 0 0.637838 -2.561514 8.533991 8 6 0 0.391616 -3.731143 9.348910 9 6 0 -0.735604 -3.441806 10.195936 10 6 0 -1.151390 -2.098497 9.948236 11 6 0 -0.301356 -1.543801 8.919602 12 6 0 1.716410 -2.398323 7.496048 13 6 0 1.067121 -5.066162 9.227109 14 6 0 -1.350661 -4.338240 11.226928 15 6 0 -2.260374 -1.402627 10.678282 16 6 0 -0.469885 -0.201495 8.269210 17 1 0 2.485144 -3.176975 7.597131 18 1 0 2.218542 -1.422048 7.592882 19 1 0 1.286428 -2.461349 6.482288 20 1 0 2.053667 -4.975811 8.754592 21 1 0 0.448240 -5.737044 8.608570 22 1 0 1.204160 -5.537541 10.211643 23 1 0 -1.433504 -3.814081 12.193228 24 1 0 -0.763556 -5.255201 11.372147 25 1 0 -2.369567 -4.623864 10.916853 26 1 0 -2.240750 -0.317706 10.504876 27 1 0 -2.184012 -1.588741 11.761792 28 1 0 -3.236868 -1.789678 10.341926 29 1 0 0.442569 0.094737 7.732971 30 1 0 -0.705307 0.581261 9.006021 31 1 0 -1.298335 -0.247276 7.543346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.279088 0.000000 3 S 3.586862 2.127537 0.000000 4 S 3.647874 3.150211 2.001899 0.000000 5 S 2.272942 3.258090 3.174216 2.125484 0.000000 6 O 1.706830 3.244585 4.307812 4.757470 3.278738 7 C 2.318596 3.483684 4.960397 4.436777 3.321811 8 C 2.336513 4.250964 5.508920 4.828942 3.136895 9 C 2.386343 4.454463 5.955850 5.691403 3.911655 10 C 2.359458 3.847318 5.700438 5.829387 4.419400 11 C 2.316390 3.160356 5.072019 5.109391 4.111688 12 C 3.330512 3.796297 4.899718 4.045197 3.551637 13 C 3.437718 5.343418 6.183909 5.066519 3.282884 14 C 3.416481 5.603341 6.929930 6.679210 4.697096 15 C 3.379493 4.517347 6.446425 6.936328 5.598069 16 C 3.406906 3.250093 5.285303 5.642008 5.145096 17 H 3.646275 4.295409 4.978874 3.706696 3.183051 18 H 3.392199 3.156965 4.176355 3.546440 3.594689 19 H 4.286532 4.690514 5.894204 5.061096 4.634409 20 H 3.726355 5.297836 5.869996 4.478736 2.994691 21 H 4.364344 6.262739 7.227764 6.092439 4.378601 22 H 3.601229 5.666362 6.312736 5.225703 3.237343 23 H 3.429663 5.496335 6.770040 6.783698 4.856136 24 H 3.809174 6.083356 7.144244 6.638952 4.548034 25 H 4.343281 6.436065 7.909979 7.678636 5.730294 26 H 3.710059 4.259279 6.284298 7.023226 5.979109 27 H 3.433401 4.711247 6.443217 7.021919 5.574751 28 H 4.328329 5.556153 7.510132 7.894547 6.469724 29 H 3.701794 3.058391 4.880594 5.153468 5.039869 30 H 3.561995 3.069273 5.170326 5.905268 5.487094 31 H 4.334869 4.351668 6.375892 6.645183 6.075795 6 7 8 9 10 6 O 0.000000 7 C 3.832176 0.000000 8 C 3.441183 1.446634 0.000000 9 C 2.821490 2.328802 1.439373 0.000000 10 C 2.849979 2.327189 2.324993 1.427836 0.000000 11 C 3.504383 1.437540 2.334306 2.328095 1.445106 12 C 5.007282 1.505747 2.639050 3.793498 3.785155 13 C 4.406055 2.634001 1.501139 2.612848 3.774765 14 C 3.140501 3.789828 2.632689 1.498277 2.586738 15 C 3.203926 3.786903 3.771243 2.591493 1.499016 16 C 4.516871 2.620467 3.790297 3.779219 2.623393 17 H 5.283850 2.160796 2.785443 4.146944 4.462644 18 H 5.084553 2.163953 3.428296 4.425188 4.166739 19 H 5.916869 2.154109 3.260458 4.340633 4.252930 20 H 4.923727 2.807502 2.159820 3.494377 4.469464 21 H 5.271381 3.182059 2.138912 3.031391 4.194347 22 H 4.196614 3.462943 2.160465 2.855702 4.176724 23 H 2.608569 4.387413 3.380545 2.148215 2.839509 24 H 3.600978 4.156319 2.784001 2.161632 3.484641 25 H 4.089187 4.356122 3.298413 2.141685 2.966421 26 H 3.635036 4.147931 4.462865 3.481510 2.160502 27 H 2.701289 4.396342 4.128649 2.825534 2.148289 28 H 4.168952 4.344848 4.233351 3.001193 2.144663 29 H 5.037150 2.781264 4.153458 4.467821 3.501196 30 H 4.344243 3.450201 4.462919 4.195461 2.875389 31 H 5.368387 3.175821 4.272391 4.190217 3.038437 11 12 13 14 15 11 C 0.000000 12 C 2.613062 0.000000 13 C 3.791348 3.245845 0.000000 14 C 3.772756 5.204774 3.220997 0.000000 15 C 2.636406 5.189685 5.157482 3.121925 0.000000 16 C 1.501065 3.194326 5.190852 5.161058 3.232986 17 H 3.490096 1.098849 2.869955 5.407159 5.929734 18 H 2.850420 1.102101 4.156445 5.869385 5.438820 19 H 3.050156 1.102981 3.790408 5.743568 5.595272 20 H 4.165580 2.888100 1.097592 4.255396 5.922768 21 H 4.271056 3.740724 1.102581 3.471094 5.514297 22 H 4.459362 4.182290 1.100130 2.999373 5.414635 23 H 4.141565 5.830079 4.076603 1.102425 2.965449 24 H 4.472482 5.416283 2.826358 1.098453 4.190972 25 H 4.213466 5.774958 3.855085 1.102677 3.231905 26 H 2.788844 5.388982 5.926426 4.180706 1.098866 27 H 3.409465 5.836547 5.393231 2.922379 1.102027 28 H 3.271191 5.744948 5.522905 3.291834 1.102943 29 H 2.155533 2.809653 5.409010 5.922389 4.268823 30 H 2.164840 4.125852 5.923155 5.436028 3.024980 31 H 2.137527 3.703772 5.626020 5.505224 3.476805 16 17 18 19 20 16 C 0.000000 17 H 4.247042 0.000000 18 H 3.028994 1.775068 0.000000 19 H 3.374117 1.786594 1.783929 0.000000 20 H 5.421992 2.182132 3.742457 3.474845 0.000000 21 H 5.621425 3.424316 4.773341 3.994223 1.782749 22 H 5.920208 3.748181 4.982386 4.835062 1.777695 23 H 5.420079 6.073369 6.342117 6.468597 5.033308 24 H 5.937542 5.396648 6.153764 5.993227 3.855696 25 H 5.493283 6.056588 6.507776 6.140695 4.936014 26 H 2.854413 6.242153 5.439169 5.763454 6.572933 27 H 4.130473 6.455068 6.065482 6.377974 6.202694 28 H 3.804559 6.496146 6.119958 5.983991 6.376584 29 H 1.099034 3.859361 2.339731 2.968145 5.417546 30 H 1.100464 5.127211 3.815639 4.426479 6.209364 31 H 1.102408 4.785472 3.708230 3.564963 5.921324 21 22 23 24 25 21 H 0.000000 22 H 1.783552 0.000000 23 H 4.482021 3.722131 0.000000 24 H 3.055810 2.301823 1.788807 0.000000 25 H 3.808854 3.755483 1.777947 1.784699 0.000000 26 H 6.340020 6.260996 3.965705 5.226195 4.327738 27 H 5.837805 5.429152 2.387790 3.951259 3.155998 28 H 5.671528 5.812588 3.282933 4.380465 3.019166 29 H 5.897149 6.200515 6.220321 6.581806 6.349047 30 H 6.435030 6.522218 5.477919 6.298114 5.789160 31 H 5.858564 6.431889 5.861891 6.326533 5.628730 26 27 28 29 30 26 H 0.000000 27 H 1.788459 0.000000 28 H 1.784798 1.779017 0.000000 29 H 3.879918 5.095529 4.888345 0.000000 30 H 2.326434 3.806540 3.716826 1.781847 0.000000 31 H 3.108659 4.514336 3.737507 1.784286 1.782575 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.169045 -0.107465 -0.453071 2 16 0 1.416496 -1.621894 0.168867 3 16 0 3.325901 -0.914249 -0.447430 4 16 0 3.242901 0.941544 0.298723 5 16 0 1.357862 1.576225 -0.450607 6 8 0 -0.646528 -0.465182 -2.052232 7 6 0 -0.953211 0.454407 1.655311 8 6 0 -1.548741 1.375304 0.711888 9 6 0 -2.421889 0.616570 -0.144691 10 6 0 -2.332406 -0.759199 0.226748 11 6 0 -1.419802 -0.868684 1.341871 12 6 0 0.026541 0.792759 2.747500 13 6 0 -1.422897 2.871141 0.718962 14 6 0 -3.242183 1.129344 -1.288813 15 6 0 -3.048188 -1.876994 -0.469842 16 6 0 -1.132511 -2.117688 2.123312 17 1 0 0.460484 1.790830 2.595780 18 1 0 0.858287 0.070213 2.774937 19 1 0 -0.473107 0.774767 3.730656 20 1 0 -0.511719 3.195383 1.237932 21 1 0 -2.290693 3.311336 1.237463 22 1 0 -1.393467 3.275919 -0.303572 23 1 0 -3.051920 0.533731 -2.196770 24 1 0 -3.024025 2.183703 -1.506374 25 1 0 -4.315342 1.038547 -1.052208 26 1 0 -2.644461 -2.857618 -0.181939 27 1 0 -2.962498 -1.766672 -1.562980 28 1 0 -4.121352 -1.856056 -0.216143 29 1 0 -0.219209 -2.006031 2.724384 30 1 0 -1.006233 -2.990108 1.464557 31 1 0 -1.972965 -2.324366 2.806120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5162657 0.2806560 0.2593554 Standard basis: def2TZVPP (5D, 7F) There are 884 symmetry adapted cartesian basis functions of A symmetry. There are 775 symmetry adapted basis functions of A symmetry. 775 basis functions, 1192 primitive gaussians, 884 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1962.1368366415 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36738 LenP2D= 76724. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 775 RedAO= T EigKep= 5.96D-06 NBF= 775 NBsUse= 775 1.00D-06 EigRej= -1.00D+00 NBFU= 775 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001327 0.000466 0.001120 Ang= -0.21 deg. ExpMin= 4.40D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 75. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 18436323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2013 1084. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1592 743. Error on total polarization charges = 0.01886 SCF Done: E(RMN15L) = -2135.88515424 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36738 LenP2D= 76724. LDataN: DoStor=T MaxTD1=10 Len= 848 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.000267879 0.000265470 0.000027691 2 16 -0.000367252 -0.000152311 -0.000036536 3 16 0.000276510 -0.000325317 -0.000072937 4 16 0.000150684 0.000559178 0.000122004 5 16 -0.000446427 -0.000307820 0.000115817 6 8 0.000026214 0.000011053 0.000125752 7 6 0.000172651 0.000042268 -0.000133932 8 6 0.000037650 -0.000219331 -0.000289899 9 6 -0.000042025 -0.000501529 0.000076642 10 6 -0.000013495 0.000447485 -0.000082184 11 6 -0.000129921 0.000181024 0.000107849 12 6 -0.000235810 -0.000060158 0.000230873 13 6 -0.000051605 0.000261331 0.000179507 14 6 0.000160631 0.000191875 -0.000154215 15 6 0.000282134 -0.000195785 -0.000130528 16 6 0.000213183 -0.000254737 0.000178220 17 1 0.000056621 0.000034909 0.000008694 18 1 0.000035828 0.000038705 0.000014007 19 1 0.000078225 -0.000041623 -0.000095932 20 1 0.000028726 -0.000040739 -0.000013179 21 1 0.000010309 -0.000052006 -0.000024119 22 1 -0.000013787 -0.000039790 -0.000020139 23 1 -0.000052105 -0.000026229 -0.000000772 24 1 -0.000082043 0.000003400 0.000009217 25 1 -0.000091743 -0.000031921 0.000006163 26 1 -0.000068439 0.000004062 0.000032759 27 1 -0.000046084 0.000020589 -0.000003954 28 1 -0.000107686 0.000067143 -0.000049736 29 1 0.000012645 0.000080938 0.000024613 30 1 -0.000075706 0.000014161 -0.000034515 31 1 0.000014237 0.000025704 -0.000117235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559178 RMS 0.000166000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385296 RMS 0.000061920 Search for a local minimum. Step number 21 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 DE= -1.44D-05 DEPred=-1.74D-05 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 1.7523D+00 5.5056D-01 Trust test= 8.29D-01 RLast= 1.84D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00065 0.00202 0.00294 0.00617 0.00775 Eigenvalues --- 0.00861 0.01047 0.01960 0.02000 0.02563 Eigenvalues --- 0.02743 0.02960 0.03707 0.03984 0.04321 Eigenvalues --- 0.04676 0.04783 0.05195 0.05285 0.05689 Eigenvalues --- 0.05745 0.05776 0.05814 0.05843 0.05922 Eigenvalues --- 0.05940 0.05974 0.06000 0.06019 0.06055 Eigenvalues --- 0.06402 0.07766 0.08600 0.09072 0.09674 Eigenvalues --- 0.12973 0.14831 0.15701 0.15952 0.15987 Eigenvalues --- 0.15993 0.16000 0.16002 0.16002 0.16004 Eigenvalues --- 0.16008 0.16024 0.16042 0.16153 0.16209 Eigenvalues --- 0.16554 0.16961 0.17263 0.18771 0.21844 Eigenvalues --- 0.22168 0.22376 0.22969 0.23308 0.25045 Eigenvalues --- 0.30499 0.32004 0.32626 0.32683 0.32996 Eigenvalues --- 0.33303 0.33606 0.34504 0.36825 0.37314 Eigenvalues --- 0.39164 0.41574 0.51735 0.57361 0.57476 Eigenvalues --- 0.57550 0.57646 0.57662 0.57712 0.57773 Eigenvalues --- 0.57790 0.57843 0.57901 0.57939 0.58004 Eigenvalues --- 0.58049 0.58232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-9.44178705D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.78324 -1.87878 1.12929 0.07724 -0.36500 RFO-DIIS coefs: 0.31873 0.11415 -0.17888 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00442651 RMS(Int)= 0.00008716 Iteration 2 RMS(Cart)= 0.00003353 RMS(Int)= 0.00008095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30685 -0.00022 -0.00114 -0.00034 -0.00148 4.30537 R2 4.29524 -0.00014 -0.00039 -0.00030 -0.00069 4.29454 R3 3.22544 0.00009 -0.00018 0.00019 0.00002 3.22546 R4 4.38151 0.00001 0.00283 -0.00149 0.00141 4.38292 R5 4.41537 0.00008 0.00068 0.00097 0.00176 4.41713 R6 4.50953 0.00007 -0.00120 0.00105 -0.00006 4.50948 R7 4.45873 -0.00001 -0.00104 -0.00035 -0.00132 4.45741 R8 4.37734 -0.00003 0.00092 0.00018 0.00118 4.37853 R9 4.02046 0.00018 0.00105 0.00050 0.00155 4.02201 R10 3.78304 -0.00035 -0.00074 -0.00075 -0.00149 3.78155 R11 4.01658 0.00039 0.00208 0.00089 0.00297 4.01956 R12 2.73374 0.00003 -0.00041 0.00008 -0.00048 2.73326 R13 2.71656 0.00004 -0.00027 0.00032 -0.00005 2.71651 R14 2.84545 -0.00018 -0.00017 -0.00062 -0.00079 2.84466 R15 2.72002 0.00005 -0.00026 0.00033 -0.00015 2.71987 R16 2.83674 -0.00014 0.00005 -0.00051 -0.00046 2.83629 R17 2.69822 0.00022 0.00003 0.00065 0.00062 2.69884 R18 2.83133 -0.00013 0.00042 -0.00075 -0.00032 2.83101 R19 2.73086 -0.00010 -0.00026 -0.00009 -0.00054 2.73032 R20 2.83273 -0.00015 0.00001 -0.00050 -0.00050 2.83223 R21 2.83660 -0.00017 -0.00039 -0.00019 -0.00058 2.83603 R22 2.07652 0.00000 0.00013 -0.00002 0.00012 2.07664 R23 2.08267 0.00004 -0.00004 0.00011 0.00007 2.08274 R24 2.08433 0.00008 0.00020 0.00008 0.00028 2.08461 R25 2.07415 0.00003 0.00025 -0.00003 0.00022 2.07437 R26 2.08358 0.00004 0.00009 0.00006 0.00015 2.08372 R27 2.07894 -0.00000 0.00021 -0.00011 0.00010 2.07905 R28 2.08328 0.00001 0.00020 -0.00009 0.00010 2.08339 R29 2.07578 -0.00003 0.00019 -0.00014 0.00004 2.07582 R30 2.08376 0.00007 0.00014 0.00008 0.00022 2.08398 R31 2.07656 -0.00001 0.00012 -0.00004 0.00008 2.07664 R32 2.08253 0.00001 0.00022 -0.00010 0.00012 2.08265 R33 2.08426 0.00007 0.00002 0.00015 0.00018 2.08444 R34 2.07687 0.00000 0.00035 -0.00017 0.00018 2.07705 R35 2.07958 0.00000 0.00006 -0.00004 0.00003 2.07960 R36 2.08325 0.00008 0.00013 0.00013 0.00026 2.08351 A1 1.59538 0.00009 0.00122 -0.00017 0.00107 1.59645 A2 1.88707 -0.00001 -0.00168 0.00075 -0.00084 1.88623 A3 1.71951 -0.00004 0.00113 -0.00050 0.00045 1.71996 A4 2.34121 -0.00004 0.00082 -0.00047 0.00032 2.34153 A5 2.53768 -0.00005 -0.00123 0.00008 -0.00103 2.53665 A6 1.95595 -0.00009 -0.00161 0.00017 -0.00150 1.95444 A7 1.51659 -0.00007 -0.00029 0.00000 -0.00055 1.51604 A8 1.92217 -0.00004 -0.00027 -0.00015 -0.00034 1.92183 A9 1.61752 -0.00002 -0.00056 -0.00018 -0.00096 1.61656 A10 1.49678 -0.00005 0.00006 -0.00011 -0.00027 1.49651 A11 1.99249 -0.00006 0.00034 -0.00027 -0.00002 1.99247 A12 2.53263 -0.00002 -0.00060 -0.00003 -0.00025 2.53238 A13 2.22096 0.00000 -0.00131 0.00011 -0.00129 2.21967 A14 2.51180 0.00005 0.00050 0.00005 0.00087 2.51266 A15 2.02078 0.00004 0.00059 -0.00020 0.00039 2.02117 A16 1.49128 0.00004 0.00123 -0.00016 0.00091 1.49218 A17 1.52634 0.00006 0.00181 -0.00021 0.00145 1.52779 A18 2.10143 0.00004 0.00169 -0.00011 0.00165 2.10308 A19 1.03524 0.00000 -0.00040 0.00017 -0.00031 1.03492 A20 1.04123 -0.00000 -0.00037 0.00035 -0.00009 1.04114 A21 1.03587 0.00003 0.00003 0.00008 0.00003 1.03590 A22 1.05107 0.00002 -0.00028 -0.00008 -0.00042 1.05065 A23 1.03540 0.00002 -0.00006 -0.00007 -0.00019 1.03521 A24 1.90106 -0.00003 -0.00028 0.00016 -0.00014 1.90092 A25 1.73469 0.00002 0.00002 0.00032 0.00032 1.73500 A26 1.75400 0.00001 0.00014 -0.00006 0.00010 1.75410 A27 1.95516 -0.00010 -0.00142 0.00043 -0.00100 1.95416 A28 2.08745 -0.00000 0.00301 -0.00153 0.00144 2.08889 A29 1.88608 0.00003 0.00021 -0.00003 0.00019 1.88627 A30 2.21161 -0.00002 -0.00100 0.00054 -0.00049 2.21112 A31 2.18482 -0.00001 0.00087 -0.00053 0.00037 2.18520 A32 2.19594 -0.00000 0.00052 -0.00097 -0.00049 2.19545 A33 1.87786 -0.00001 -0.00014 0.00009 -0.00004 1.87782 A34 2.21024 0.00003 0.00021 0.00012 0.00034 2.21058 A35 2.18821 -0.00002 -0.00019 0.00004 -0.00016 2.18804 A36 2.12002 0.00000 -0.00042 -0.00018 -0.00064 2.11938 A37 1.89133 -0.00005 0.00006 -0.00013 -0.00005 1.89129 A38 2.22201 0.00004 0.00012 0.00035 0.00042 2.22242 A39 2.16847 0.00001 -0.00016 -0.00027 -0.00040 2.16807 A40 2.10586 -0.00001 0.00177 -0.00107 0.00064 2.10651 A41 1.88948 0.00001 -0.00010 -0.00005 -0.00017 1.88931 A42 2.17448 -0.00002 0.00011 -0.00031 -0.00016 2.17433 A43 2.21886 0.00001 0.00004 0.00035 0.00038 2.21924 A44 2.18156 -0.00002 0.00022 -0.00006 0.00012 2.18169 A45 1.87915 0.00002 -0.00008 0.00016 0.00008 1.87924 A46 2.20211 -0.00001 -0.00146 0.00046 -0.00100 2.20110 A47 2.19644 -0.00001 0.00149 -0.00051 0.00098 2.19742 A48 1.94003 0.00003 -0.00018 0.00022 0.00004 1.94007 A49 1.94099 -0.00002 0.00106 -0.00075 0.00031 1.94130 A50 1.92637 0.00010 -0.00035 0.00079 0.00044 1.92681 A51 1.87642 -0.00003 -0.00003 -0.00017 -0.00020 1.87621 A52 1.89313 -0.00007 -0.00043 -0.00009 -0.00052 1.89261 A53 1.88493 -0.00003 -0.00008 -0.00002 -0.00010 1.88482 A54 1.94571 0.00004 0.00029 -0.00003 0.00027 1.94598 A55 1.91141 0.00004 -0.00029 0.00045 0.00016 1.91157 A56 1.94389 0.00004 0.00010 0.00013 0.00023 1.94412 A57 1.88924 -0.00005 0.00012 -0.00042 -0.00030 1.88895 A58 1.88449 -0.00003 -0.00029 0.00022 -0.00007 1.88442 A59 1.88731 -0.00005 0.00007 -0.00039 -0.00032 1.88698 A60 1.92786 0.00002 0.00030 -0.00000 0.00029 1.92816 A61 1.95090 0.00006 0.00004 0.00031 0.00036 1.95125 A62 1.91857 0.00006 0.00008 0.00027 0.00034 1.91891 A63 1.89778 -0.00004 -0.00003 -0.00023 -0.00027 1.89751 A64 1.87570 -0.00006 -0.00017 -0.00025 -0.00042 1.87528 A65 1.89107 -0.00006 -0.00024 -0.00012 -0.00035 1.89072 A66 1.94793 0.00008 0.00028 0.00034 0.00062 1.94855 A67 1.92748 0.00002 0.00032 0.00008 0.00040 1.92789 A68 1.92150 0.00009 -0.00049 0.00073 0.00025 1.92175 A69 1.89722 -0.00006 -0.00010 -0.00045 -0.00055 1.89667 A70 1.89037 -0.00010 0.00012 -0.00082 -0.00070 1.88966 A71 1.87750 -0.00004 -0.00016 0.00007 -0.00008 1.87743 A72 1.93824 0.00008 0.00008 0.00060 0.00067 1.93891 A73 1.94978 0.00003 0.00005 -0.00001 0.00005 1.94983 A74 1.90978 0.00003 -0.00014 0.00041 0.00027 1.91004 A75 1.88870 -0.00004 0.00009 -0.00023 -0.00013 1.88856 A76 1.89004 -0.00006 -0.00052 -0.00032 -0.00084 1.88920 A77 1.88559 -0.00004 0.00043 -0.00050 -0.00007 1.88552 D1 -0.43665 0.00002 0.00149 -0.00027 0.00114 -0.43551 D2 1.51349 0.00001 0.00139 -0.00037 0.00104 1.51452 D3 -2.05839 0.00002 0.00184 -0.00005 0.00193 -2.05646 D4 -1.92814 -0.00001 0.00020 0.00001 0.00050 -1.92764 D5 -2.86558 0.00004 0.00022 0.00062 0.00055 -2.86504 D6 -3.11659 0.00004 0.00203 -0.00023 0.00178 -3.11482 D7 -2.65729 0.00002 0.00286 -0.00039 0.00248 -2.65480 D8 -0.11313 0.00004 -0.00155 0.00080 -0.00068 -0.11381 D9 -2.03125 0.00002 -0.00019 0.00008 -0.00015 -2.03140 D10 1.60775 0.00000 -0.00038 0.00028 -0.00021 1.60754 D11 2.22850 -0.00000 -0.00082 0.00035 -0.00043 2.22806 D12 2.60935 0.00001 -0.00161 0.00044 -0.00104 2.60831 D13 2.22227 -0.00001 -0.00330 0.00082 -0.00227 2.22001 D14 1.40826 0.00002 -0.00090 0.00068 -0.00054 1.40771 D15 0.83915 0.00004 0.00333 -0.00116 0.00215 0.84130 D16 -0.76354 -0.00004 0.00219 -0.00094 0.00119 -0.76235 D17 -3.04084 0.00001 0.00302 -0.00036 0.00260 -3.03824 D18 -2.79967 0.00002 0.00119 -0.00070 0.00052 -2.79914 D19 2.77017 -0.00004 0.00083 -0.00070 0.00016 2.77033 D20 1.91247 0.00007 0.00352 -0.00056 0.00277 1.91524 D21 0.37930 -0.00002 0.00177 -0.00028 0.00158 0.38088 D22 -1.54637 0.00004 0.00200 -0.00004 0.00205 -1.54432 D23 -2.76643 -0.00002 0.00034 0.00003 0.00036 -2.76607 D24 2.78578 0.00001 0.00036 0.00003 0.00038 2.78616 D25 -2.49643 0.00002 0.00322 -0.00078 0.00271 -2.49372 D26 1.44380 0.00002 0.00184 0.00017 0.00197 1.44577 D27 -0.47677 0.00004 0.00155 0.00042 0.00193 -0.47483 D28 2.80641 0.00004 0.00037 0.00022 0.00055 2.80697 D29 -2.73889 0.00005 0.00008 0.00040 0.00042 -2.73846 D30 -1.28067 -0.00003 0.00194 -0.00092 0.00091 -1.27975 D31 2.75314 -0.00002 0.00302 -0.00085 0.00201 2.75515 D32 0.61366 -0.00002 0.00046 -0.00018 0.00046 0.61412 D33 -2.79940 -0.00003 -0.00019 -0.00035 -0.00052 -2.79992 D34 2.74593 -0.00002 0.00017 -0.00031 -0.00012 2.74581 D35 -0.22685 0.00003 0.00411 -0.00114 0.00282 -0.22403 D36 -1.78731 -0.00003 0.00253 -0.00092 0.00181 -1.78549 D37 1.67952 -0.00002 0.00216 -0.00027 0.00175 1.68127 D38 -2.78507 0.00002 0.00181 -0.00051 0.00131 -2.78376 D39 2.77778 0.00003 0.00174 -0.00046 0.00134 2.77912 D40 0.87806 0.00003 -0.00070 -0.00004 -0.00069 0.87737 D41 -0.87177 -0.00000 -0.00079 0.00085 0.00005 -0.87172 D42 0.64654 0.00000 0.00160 -0.00099 0.00057 0.64710 D43 0.03930 0.00001 0.00075 -0.00145 -0.00070 0.03860 D44 3.05985 0.00004 -0.00026 0.00076 0.00048 3.06033 D45 -3.14006 0.00000 0.00315 -0.00177 0.00139 -3.13868 D46 -0.11951 0.00003 0.00214 0.00044 0.00256 -0.11694 D47 -0.02664 -0.00001 -0.00071 0.00188 0.00117 -0.02548 D48 -3.06082 -0.00001 -0.00028 0.00076 0.00048 -3.06033 D49 -3.13120 -0.00000 -0.00300 0.00216 -0.00086 -3.13205 D50 0.11782 -0.00000 -0.00258 0.00105 -0.00154 0.11628 D51 1.29952 -0.00001 -0.00254 -0.00172 -0.00428 1.29524 D52 -0.79056 0.00001 -0.00309 -0.00116 -0.00425 -0.79481 D53 -2.88227 -0.00001 -0.00344 -0.00116 -0.00462 -2.88689 D54 -0.26524 -0.00003 -0.00344 -0.00203 -0.00548 -0.27072 D55 -2.35532 -0.00001 -0.00399 -0.00147 -0.00545 -2.36077 D56 1.83615 -0.00003 -0.00434 -0.00147 -0.00582 1.83034 D57 2.83242 -0.00004 -0.00068 -0.00239 -0.00306 2.82936 D58 0.74234 -0.00002 -0.00123 -0.00182 -0.00304 0.73930 D59 -1.34937 -0.00004 -0.00158 -0.00183 -0.00340 -1.35277 D60 -0.03705 -0.00001 -0.00050 0.00046 -0.00004 -0.03709 D61 -3.12389 0.00002 -0.00073 0.00127 0.00054 -3.12335 D62 -3.05953 -0.00004 0.00050 -0.00173 -0.00124 -3.06078 D63 0.13681 -0.00001 0.00027 -0.00092 -0.00066 0.13615 D64 -1.18879 -0.00001 0.00015 0.00072 0.00087 -1.18792 D65 3.00410 -0.00000 0.00001 0.00097 0.00097 3.00507 D66 0.91736 0.00001 0.00005 0.00108 0.00112 0.91849 D67 0.42400 -0.00002 0.00204 -0.00122 0.00082 0.42482 D68 -1.66630 -0.00002 0.00190 -0.00098 0.00092 -1.66538 D69 2.53015 -0.00001 0.00194 -0.00086 0.00107 2.53123 D70 -2.85922 0.00001 0.00084 0.00137 0.00221 -2.85700 D71 1.33367 0.00002 0.00070 0.00162 0.00231 1.33598 D72 -0.75307 0.00003 0.00074 0.00173 0.00247 -0.75060 D73 0.02073 0.00000 0.00007 0.00070 0.00077 0.02150 D74 -3.09352 0.00001 -0.00280 0.00125 -0.00153 -3.09505 D75 3.10964 -0.00003 0.00029 -0.00005 0.00024 3.10988 D76 -0.00460 -0.00001 -0.00258 0.00050 -0.00206 -0.00666 D77 0.69114 -0.00003 -0.00189 0.00011 -0.00177 0.68937 D78 -1.42440 -0.00003 -0.00209 0.00020 -0.00188 -1.42628 D79 2.75810 -0.00004 -0.00187 -0.00004 -0.00190 2.75620 D80 2.23331 -0.00000 -0.00120 0.00019 -0.00102 2.23229 D81 0.11776 -0.00001 -0.00140 0.00028 -0.00112 0.11664 D82 -1.98292 -0.00002 -0.00118 0.00004 -0.00114 -1.98407 D83 -0.84541 0.00003 -0.00147 0.00111 -0.00037 -0.84578 D84 -2.96096 0.00003 -0.00166 0.00120 -0.00047 -2.96143 D85 1.22154 0.00002 -0.00144 0.00096 -0.00049 1.22105 D86 0.00376 0.00000 0.00039 -0.00160 -0.00120 0.00256 D87 3.03838 0.00001 -0.00024 -0.00041 -0.00068 3.03770 D88 3.11711 -0.00001 0.00331 -0.00218 0.00117 3.11828 D89 -0.13146 -0.00000 0.00268 -0.00100 0.00169 -0.12976 D90 1.31461 -0.00001 -0.00364 -0.00097 -0.00462 1.31000 D91 -0.79796 0.00000 -0.00392 -0.00068 -0.00461 -0.80257 D92 -2.86873 -0.00002 -0.00364 -0.00128 -0.00492 -2.87365 D93 2.89363 -0.00002 -0.00254 -0.00130 -0.00383 2.88980 D94 0.78106 -0.00001 -0.00282 -0.00101 -0.00382 0.77724 D95 -1.28971 -0.00003 -0.00254 -0.00161 -0.00414 -1.29385 D96 -0.21539 -0.00001 -0.00593 -0.00063 -0.00656 -0.22195 D97 -2.32795 0.00000 -0.00620 -0.00035 -0.00656 -2.33451 D98 1.88446 -0.00002 -0.00592 -0.00095 -0.00687 1.87759 D99 1.21778 -0.00004 -0.01686 -0.00059 -0.01747 1.20031 D100 -0.89262 -0.00006 -0.01708 -0.00071 -0.01780 -0.91042 D101 -2.97987 -0.00004 -0.01755 -0.00035 -0.01791 -2.99779 D102 -0.39797 -0.00003 -0.01717 0.00008 -0.01709 -0.41505 D103 -2.50837 -0.00005 -0.01738 -0.00004 -0.01742 -2.52579 D104 1.68756 -0.00003 -0.01786 0.00032 -0.01753 1.67003 D105 2.86999 -0.00003 -0.01654 -0.00128 -0.01781 2.85218 D106 0.75958 -0.00006 -0.01675 -0.00140 -0.01814 0.74145 D107 -1.32766 -0.00004 -0.01723 -0.00104 -0.01825 -1.34592 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.028897 0.001800 NO RMS Displacement 0.004427 0.001200 NO Predicted change in Energy=-3.097881D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.069820 -1.977647 10.737028 2 16 0 1.995663 0.071251 10.368936 3 16 0 4.006770 0.054787 11.065407 4 16 0 4.652696 -1.609101 10.160583 5 16 0 3.113584 -2.971042 10.708874 6 8 0 0.431258 -1.993535 12.319837 7 6 0 0.637745 -2.561408 8.534330 8 6 0 0.391259 -3.731228 9.348445 9 6 0 -0.735294 -3.441723 10.196168 10 6 0 -1.150342 -2.097648 9.949482 11 6 0 -0.301117 -1.543544 8.920260 12 6 0 1.714791 -2.399516 7.495206 13 6 0 1.066484 -5.066125 9.226725 14 6 0 -1.350378 -4.337638 11.227347 15 6 0 -2.259573 -1.402404 10.679212 16 6 0 -0.468358 -0.201735 8.269214 17 1 0 2.485261 -3.176291 7.598178 18 1 0 2.215252 -1.421962 7.588119 19 1 0 1.284504 -2.467069 6.481708 20 1 0 2.053798 -4.976012 8.755493 21 1 0 0.448352 -5.736627 8.606889 22 1 0 1.202039 -5.538465 10.211065 23 1 0 -1.431645 -3.813979 12.194115 24 1 0 -0.764633 -5.255619 11.371790 25 1 0 -2.370179 -4.621926 10.918581 26 1 0 -2.237649 -0.316725 10.510631 27 1 0 -2.186904 -1.592808 11.762296 28 1 0 -3.236220 -1.785580 10.338584 29 1 0 0.450055 0.101870 7.747268 30 1 0 -0.720598 0.578416 9.003237 31 1 0 -1.284941 -0.251767 7.530092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.278303 0.000000 3 S 3.586684 2.128355 0.000000 4 S 3.647618 3.150685 2.001112 0.000000 5 S 2.272575 3.258965 3.174986 2.127058 0.000000 6 O 1.706838 3.242950 4.307378 4.757175 3.278047 7 C 2.319342 3.484339 4.959955 4.435248 3.320575 8 C 2.337447 4.251396 5.509428 4.829373 3.136830 9 C 2.386312 4.452973 5.955530 5.691240 3.911300 10 C 2.358760 3.844141 5.698603 5.827392 4.418208 11 C 2.317016 3.159340 5.070919 5.107149 4.110605 12 C 3.332172 3.800251 4.901337 4.044784 3.551186 13 C 3.437982 5.344217 6.184640 5.067940 3.282797 14 C 3.415746 5.600996 6.929549 6.679805 4.697164 15 C 3.379217 4.513864 6.445123 6.934780 5.597528 16 C 3.407340 3.248809 5.283112 5.637655 5.143084 17 H 3.645902 4.296899 4.977603 3.704022 3.180149 18 H 3.396532 3.163992 4.181131 3.548764 3.598022 19 H 4.288750 4.696739 5.897524 5.061121 4.633407 20 H 3.726243 5.299193 5.870157 4.479357 2.993117 21 H 4.365048 6.263420 7.228217 6.093188 4.378385 22 H 3.601880 5.667775 6.315131 5.229673 3.239364 23 H 3.428198 5.492971 6.768877 6.783505 4.855469 24 H 3.809625 6.082803 7.145668 6.641655 4.549650 25 H 4.342668 6.433398 7.909405 7.679353 5.730711 26 H 3.708000 4.253415 6.280013 7.019233 5.976654 27 H 3.435917 4.712157 6.446847 7.024663 5.577132 28 H 4.328698 5.551698 7.508404 7.892898 6.470119 29 H 3.694207 3.043516 4.864411 5.139427 5.030734 30 H 3.570026 3.082276 5.184085 5.915824 5.496253 31 H 4.336819 4.350372 6.371391 6.634559 6.070101 6 7 8 9 10 6 O 0.000000 7 C 3.833429 0.000000 8 C 3.442433 1.446381 0.000000 9 C 2.822775 2.328497 1.439295 0.000000 10 C 2.851470 2.327012 2.325159 1.428165 0.000000 11 C 3.506564 1.437516 2.334243 2.327989 1.444822 12 C 5.008926 1.505329 2.638123 3.792665 3.784651 13 C 4.405867 2.633787 1.500898 2.612452 3.774725 14 C 3.140473 3.789455 2.632737 1.498106 2.586602 15 C 3.206503 3.786590 3.771110 2.591443 1.498754 16 C 4.519668 2.619505 3.789592 3.779144 2.623526 17 H 5.283172 2.160504 2.785002 4.146322 4.462030 18 H 5.089055 2.163834 3.429053 4.425728 4.166510 19 H 5.919123 2.154171 3.257940 4.338981 4.253282 20 H 4.922637 2.807923 2.159888 3.494084 4.469575 21 H 5.272287 3.181690 2.138875 3.032064 4.195300 22 H 4.196135 3.463053 2.160459 2.854787 4.176284 23 H 2.607724 4.386951 3.380483 2.148318 2.839595 24 H 3.601407 4.156516 2.784561 2.161751 3.484898 25 H 4.089010 4.356375 3.299123 2.141871 2.966334 26 H 3.634279 4.148766 4.463257 3.481604 2.160743 27 H 2.706697 4.397340 4.128734 2.824609 2.148400 28 H 4.173608 4.343368 4.233737 3.002952 2.144685 29 H 5.029857 2.783477 4.154500 4.467574 3.499842 30 H 4.352188 3.453037 4.464127 4.193425 2.870780 31 H 5.377801 3.168541 4.268806 4.193553 3.046118 11 12 13 14 15 11 C 0.000000 12 C 2.612921 0.000000 13 C 3.791151 3.244882 0.000000 14 C 3.772341 5.203888 3.220932 0.000000 15 C 2.636168 5.189191 5.157056 3.121327 0.000000 16 C 1.500760 3.193035 5.189880 5.160833 3.233906 17 H 3.489651 1.098911 2.869942 5.406637 5.928988 18 H 2.849823 1.102136 4.157477 5.870166 5.438685 19 H 3.051824 1.103127 3.786521 5.741318 5.595805 20 H 4.165887 2.888179 1.097711 4.255114 5.922545 21 H 4.271048 3.738451 1.102659 3.472665 5.514786 22 H 4.459266 4.182320 1.100184 2.998274 5.413771 23 H 4.141388 5.829280 4.076018 1.102480 2.965820 24 H 4.472622 5.415974 2.826695 1.098476 4.190677 25 H 4.213163 5.774564 3.856209 1.102792 3.230302 26 H 2.790075 5.390045 5.926424 4.179554 1.098908 27 H 3.411128 5.837985 5.392364 2.918910 1.102092 28 H 3.268800 5.742319 5.523719 3.295345 1.103037 29 H 2.155819 2.814254 5.410817 5.921295 4.266289 30 H 2.164616 4.131992 5.924901 5.432391 3.016784 31 H 2.137560 3.689503 5.620124 5.510745 3.491536 16 17 18 19 20 16 C 0.000000 17 H 4.245249 0.000000 18 H 3.025658 1.775014 0.000000 19 H 3.376306 1.786426 1.784008 0.000000 20 H 5.421389 2.182782 3.744342 3.472277 0.000000 21 H 5.620446 3.423714 4.772437 3.988177 1.782716 22 H 5.919603 3.748827 4.985181 4.832016 1.777790 23 H 5.420431 6.072186 6.343248 6.467088 5.032172 24 H 5.937634 5.396811 6.155713 5.990650 3.855742 25 H 5.493101 6.057247 6.508296 6.138890 4.937196 26 H 2.857895 6.242225 5.439756 5.767301 6.573126 27 H 4.134019 6.455729 6.068931 6.379626 6.202459 28 H 3.801568 6.494555 6.116847 5.981377 6.377251 29 H 1.099130 3.861428 2.337373 2.982850 5.419723 30 H 1.100478 5.133181 3.824040 4.433230 6.213720 31 H 1.102547 4.771990 3.691080 3.550876 5.913313 21 22 23 24 25 21 H 0.000000 22 H 1.783449 0.000000 23 H 4.483208 3.720569 0.000000 24 H 3.057349 2.301106 1.788700 0.000000 25 H 3.811902 3.755179 1.777811 1.784585 0.000000 26 H 6.341464 6.260013 3.964158 5.225327 4.326517 27 H 5.837157 5.427657 2.385473 3.948611 3.149762 28 H 5.673236 5.813652 3.288448 4.383769 3.021801 29 H 5.901440 6.200738 6.216841 6.581437 6.350213 30 H 6.434540 6.524693 5.475438 6.296662 5.782147 31 H 5.852135 6.428208 5.870603 6.329921 5.635414 26 27 28 29 30 26 H 0.000000 27 H 1.788192 0.000000 28 H 1.784455 1.779096 0.000000 29 H 3.877518 5.093716 4.885285 0.000000 30 H 2.318395 3.804823 3.701349 1.781849 0.000000 31 H 3.129773 4.530285 3.748026 1.783937 1.782651 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.168905 -0.107967 -0.453677 2 16 0 1.415430 -1.622153 0.169047 3 16 0 3.326043 -0.913926 -0.445661 4 16 0 3.242374 0.941462 0.299311 5 16 0 1.356652 1.576453 -0.452495 6 8 0 -0.645237 -0.467312 -2.052825 7 6 0 -0.952884 0.457435 1.654651 8 6 0 -1.549828 1.375972 0.710211 9 6 0 -2.422086 0.614773 -0.144957 10 6 0 -2.330453 -0.760623 0.228599 11 6 0 -1.418310 -0.866711 1.344060 12 6 0 0.025119 0.799613 2.746640 13 6 0 -1.425220 2.871683 0.713833 14 6 0 -3.243041 1.123938 -1.289993 15 6 0 -3.046245 -1.879941 -0.464966 16 6 0 -1.128865 -2.112784 2.128792 17 1 0 0.460752 1.796397 2.590914 18 1 0 0.855996 0.076231 2.779290 19 1 0 -0.476027 0.787502 3.729287 20 1 0 -0.513322 3.198100 1.230421 21 1 0 -2.292363 3.312471 1.233088 22 1 0 -1.398250 3.274561 -0.309577 23 1 0 -3.051444 0.527454 -2.197165 24 1 0 -3.027399 2.178460 -1.509379 25 1 0 -4.316274 1.031247 -1.053919 26 1 0 -2.638940 -2.859898 -0.179682 27 1 0 -2.966134 -1.769369 -1.558567 28 1 0 -4.118357 -1.862450 -0.206199 29 1 0 -0.206051 -2.004963 2.716054 30 1 0 -1.019022 -2.990226 1.473749 31 1 0 -1.960468 -2.309027 2.825596 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5160921 0.2806863 0.2594300 Standard basis: def2TZVPP (5D, 7F) There are 884 symmetry adapted cartesian basis functions of A symmetry. There are 775 symmetry adapted basis functions of A symmetry. 775 basis functions, 1192 primitive gaussians, 884 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1962.1511956306 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36737 LenP2D= 76716. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 775 RedAO= T EigKep= 5.94D-06 NBF= 775 NBsUse= 775 1.00D-06 EigRej= -1.00D+00 NBFU= 775 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000883 -0.000048 -0.000222 Ang= 0.10 deg. ExpMin= 4.40D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 75. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 18391728. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 326. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1606 722. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2230 1858. Error on total polarization charges = 0.01886 SCF Done: E(RMN15L) = -2135.88516617 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36737 LenP2D= 76716. LDataN: DoStor=T MaxTD1=10 Len= 848 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.000183675 0.000199866 0.000000941 2 16 -0.000166447 -0.000115538 -0.000048636 3 16 0.000147258 -0.000156932 -0.000003964 4 16 0.000050727 0.000238545 0.000104228 5 16 -0.000221532 -0.000079824 0.000057736 6 8 -0.000052812 -0.000050687 0.000095912 7 6 0.000073526 0.000069561 -0.000160600 8 6 -0.000061497 -0.000195690 -0.000048597 9 6 -0.000073585 -0.000274478 0.000130828 10 6 -0.000103376 0.000160946 -0.000128535 11 6 0.000073177 0.000178162 -0.000033952 12 6 -0.000037860 -0.000018283 0.000042972 13 6 0.000056940 0.000074005 0.000095560 14 6 0.000032313 0.000042826 -0.000044430 15 6 0.000096623 -0.000063934 0.000047656 16 6 0.000124951 -0.000063001 0.000054097 17 1 0.000041681 0.000053167 0.000021767 18 1 0.000021786 0.000039737 0.000036826 19 1 0.000071685 -0.000011856 -0.000008142 20 1 -0.000037188 -0.000027012 0.000013966 21 1 0.000021570 -0.000014000 -0.000010653 22 1 -0.000020848 0.000003917 -0.000044224 23 1 -0.000026708 -0.000028932 -0.000039500 24 1 -0.000063365 0.000024758 -0.000011430 25 1 -0.000028655 0.000003852 -0.000009459 26 1 -0.000026927 -0.000033286 0.000020617 27 1 -0.000022343 0.000009867 -0.000063399 28 1 -0.000048205 0.000040926 -0.000037498 29 1 -0.000030263 0.000009980 0.000031020 30 1 -0.000003463 -0.000010662 -0.000029327 31 1 0.000029163 -0.000006000 -0.000031782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274478 RMS 0.000085920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177825 RMS 0.000035550 Search for a local minimum. Step number 22 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 DE= -1.19D-05 DEPred=-3.10D-06 R= 3.85D+00 TightC=F SS= 1.41D+00 RLast= 5.89D-02 DXNew= 1.7523D+00 1.7656D-01 Trust test= 3.85D+00 RLast= 5.89D-02 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00066 0.00183 0.00263 0.00610 0.00723 Eigenvalues --- 0.00863 0.01042 0.01941 0.02039 0.02546 Eigenvalues --- 0.02719 0.02849 0.03798 0.04135 0.04286 Eigenvalues --- 0.04673 0.04724 0.05152 0.05275 0.05709 Eigenvalues --- 0.05741 0.05772 0.05812 0.05851 0.05910 Eigenvalues --- 0.05939 0.05966 0.05996 0.06005 0.06061 Eigenvalues --- 0.06379 0.07767 0.08596 0.08922 0.09522 Eigenvalues --- 0.13056 0.13995 0.14866 0.15946 0.15982 Eigenvalues --- 0.15994 0.16000 0.16002 0.16002 0.16005 Eigenvalues --- 0.16012 0.16027 0.16041 0.16081 0.16155 Eigenvalues --- 0.16222 0.16734 0.16981 0.18312 0.21831 Eigenvalues --- 0.22188 0.22456 0.22849 0.23273 0.25066 Eigenvalues --- 0.30633 0.32010 0.32290 0.32644 0.32837 Eigenvalues --- 0.33216 0.33543 0.34735 0.35910 0.37021 Eigenvalues --- 0.38480 0.42125 0.51665 0.57307 0.57474 Eigenvalues --- 0.57562 0.57646 0.57671 0.57710 0.57773 Eigenvalues --- 0.57794 0.57844 0.57927 0.57947 0.58019 Eigenvalues --- 0.58048 0.58232 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.86734513D-06. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.61995 -0.69797 0.26043 -0.02634 -0.56221 RFO-DIIS coefs: 0.44557 -0.08662 0.01973 0.02745 0.00000 Iteration 1 RMS(Cart)= 0.00305999 RMS(Int)= 0.00001022 Iteration 2 RMS(Cart)= 0.00000952 RMS(Int)= 0.00000449 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30537 -0.00012 -0.00093 -0.00022 -0.00116 4.30421 R2 4.29454 -0.00010 0.00000 -0.00038 -0.00038 4.29417 R3 3.22546 0.00010 -0.00008 0.00026 0.00019 3.22564 R4 4.38292 0.00002 0.00015 0.00018 0.00033 4.38325 R5 4.41713 0.00005 0.00137 0.00055 0.00192 4.41905 R6 4.50948 0.00008 0.00042 0.00062 0.00105 4.51053 R7 4.45741 -0.00001 -0.00027 -0.00007 -0.00033 4.45708 R8 4.37853 -0.00000 -0.00038 -0.00022 -0.00060 4.37793 R9 4.02201 0.00011 0.00082 0.00030 0.00112 4.02313 R10 3.78155 -0.00018 -0.00061 -0.00029 -0.00090 3.78065 R11 4.01956 0.00015 0.00100 0.00027 0.00127 4.02083 R12 2.73326 0.00016 -0.00057 0.00076 0.00018 2.73345 R13 2.71651 0.00001 0.00026 0.00018 0.00043 2.71694 R14 2.84466 -0.00001 -0.00045 0.00027 -0.00018 2.84448 R15 2.71987 0.00006 -0.00028 0.00018 -0.00010 2.71977 R16 2.83629 -0.00003 -0.00037 0.00018 -0.00019 2.83610 R17 2.69884 0.00013 0.00026 0.00015 0.00041 2.69925 R18 2.83101 -0.00004 -0.00025 0.00004 -0.00021 2.83080 R19 2.73032 0.00008 -0.00038 0.00046 0.00008 2.73040 R20 2.83223 -0.00002 -0.00038 0.00009 -0.00029 2.83194 R21 2.83603 -0.00010 -0.00032 -0.00004 -0.00036 2.83566 R22 2.07664 -0.00002 0.00007 -0.00004 0.00003 2.07667 R23 2.08274 0.00003 -0.00007 0.00004 -0.00002 2.08271 R24 2.08461 0.00000 0.00015 -0.00005 0.00010 2.08471 R25 2.07437 -0.00004 0.00008 -0.00012 -0.00004 2.07433 R26 2.08372 0.00000 0.00008 -0.00004 0.00005 2.08377 R27 2.07905 -0.00004 0.00011 -0.00010 0.00001 2.07906 R28 2.08339 -0.00003 0.00014 -0.00007 0.00007 2.08345 R29 2.07582 -0.00004 0.00000 -0.00006 -0.00006 2.07576 R30 2.08398 0.00000 0.00014 -0.00005 0.00009 2.08406 R31 2.07664 -0.00004 -0.00002 -0.00008 -0.00009 2.07654 R32 2.08265 -0.00004 0.00014 -0.00009 0.00005 2.08270 R33 2.08444 0.00002 0.00012 -0.00002 0.00010 2.08454 R34 2.07705 -0.00005 0.00007 -0.00013 -0.00006 2.07699 R35 2.07960 -0.00002 0.00001 -0.00005 -0.00004 2.07956 R36 2.08351 0.00001 0.00014 -0.00005 0.00009 2.08360 A1 1.59645 0.00002 0.00062 -0.00009 0.00053 1.59698 A2 1.88623 0.00004 -0.00055 0.00027 -0.00027 1.88596 A3 1.71996 -0.00005 0.00010 -0.00027 -0.00018 1.71979 A4 2.34153 -0.00002 -0.00018 -0.00016 -0.00034 2.34119 A5 2.53665 -0.00001 0.00022 0.00012 0.00034 2.53699 A6 1.95444 -0.00003 0.00030 0.00020 0.00049 1.95493 A7 1.51604 -0.00005 0.00021 -0.00011 0.00009 1.51613 A8 1.92183 -0.00001 -0.00017 0.00000 -0.00017 1.92167 A9 1.61656 -0.00001 -0.00004 0.00009 0.00004 1.61661 A10 1.49651 -0.00001 -0.00045 0.00002 -0.00043 1.49607 A11 1.99247 -0.00002 -0.00094 -0.00011 -0.00105 1.99142 A12 2.53238 0.00000 -0.00061 -0.00002 -0.00061 2.53177 A13 2.21967 -0.00001 0.00020 0.00016 0.00036 2.22004 A14 2.51266 0.00002 0.00030 -0.00005 0.00026 2.51293 A15 2.02117 -0.00002 0.00071 -0.00010 0.00061 2.02178 A16 1.49218 -0.00002 0.00064 -0.00014 0.00050 1.49269 A17 1.52779 0.00000 0.00013 -0.00023 -0.00010 1.52769 A18 2.10308 0.00002 -0.00012 -0.00017 -0.00029 2.10280 A19 1.03492 0.00004 -0.00022 0.00013 -0.00009 1.03483 A20 1.04114 0.00002 -0.00003 0.00009 0.00006 1.04119 A21 1.03590 0.00002 -0.00014 -0.00004 -0.00019 1.03571 A22 1.05065 0.00003 -0.00017 0.00011 -0.00007 1.05058 A23 1.03521 0.00004 -0.00006 0.00016 0.00009 1.03530 A24 1.90092 0.00000 0.00013 0.00017 0.00029 1.90121 A25 1.73500 -0.00000 0.00006 -0.00004 0.00002 1.73502 A26 1.75410 -0.00000 0.00026 -0.00009 0.00017 1.75427 A27 1.95416 -0.00001 -0.00073 0.00015 -0.00058 1.95357 A28 2.08889 -0.00001 0.00055 -0.00060 -0.00005 2.08884 A29 1.88627 -0.00001 0.00007 -0.00011 -0.00004 1.88623 A30 2.21112 0.00004 -0.00048 0.00021 -0.00028 2.21084 A31 2.18520 -0.00003 0.00045 -0.00013 0.00033 2.18553 A32 2.19545 0.00000 -0.00070 0.00002 -0.00068 2.19477 A33 1.87782 0.00002 0.00009 0.00009 0.00018 1.87800 A34 2.21058 0.00001 0.00050 -0.00006 0.00045 2.21103 A35 2.18804 -0.00002 -0.00041 -0.00001 -0.00043 2.18761 A36 2.11938 0.00002 0.00008 -0.00004 0.00003 2.11941 A37 1.89129 -0.00005 -0.00001 -0.00012 -0.00013 1.89116 A38 2.22242 0.00003 0.00057 0.00015 0.00071 2.22314 A39 2.16807 0.00002 -0.00054 -0.00004 -0.00059 2.16749 A40 2.10651 -0.00002 0.00082 -0.00098 -0.00016 2.10635 A41 1.88931 0.00003 -0.00007 0.00021 0.00014 1.88945 A42 2.17433 -0.00005 -0.00069 -0.00062 -0.00131 2.17301 A43 2.21924 0.00002 0.00079 0.00039 0.00118 2.22042 A44 2.18169 -0.00000 -0.00048 0.00028 -0.00020 2.18149 A45 1.87924 0.00001 -0.00006 -0.00007 -0.00013 1.87911 A46 2.20110 -0.00002 -0.00016 -0.00005 -0.00021 2.20089 A47 2.19742 0.00001 0.00025 0.00007 0.00033 2.19775 A48 1.94007 0.00004 0.00005 0.00002 0.00007 1.94014 A49 1.94130 -0.00005 0.00013 -0.00010 0.00003 1.94133 A50 1.92681 0.00006 0.00030 0.00031 0.00061 1.92742 A51 1.87621 -0.00001 -0.00013 -0.00045 -0.00057 1.87564 A52 1.89261 -0.00003 -0.00036 0.00010 -0.00027 1.89234 A53 1.88482 -0.00000 -0.00002 0.00012 0.00010 1.88492 A54 1.94598 0.00003 0.00010 0.00014 0.00024 1.94621 A55 1.91157 0.00002 0.00020 -0.00010 0.00010 1.91167 A56 1.94412 0.00001 -0.00011 0.00015 0.00004 1.94417 A57 1.88895 -0.00003 0.00003 -0.00025 -0.00021 1.88873 A58 1.88442 -0.00001 -0.00011 0.00012 0.00001 1.88443 A59 1.88698 -0.00002 -0.00012 -0.00008 -0.00019 1.88679 A60 1.92816 0.00000 0.00014 -0.00016 -0.00001 1.92814 A61 1.95125 0.00003 0.00032 0.00009 0.00041 1.95167 A62 1.91891 0.00002 -0.00001 0.00006 0.00006 1.91897 A63 1.89751 -0.00002 0.00005 -0.00003 0.00003 1.89754 A64 1.87528 -0.00002 -0.00043 -0.00005 -0.00048 1.87480 A65 1.89072 -0.00002 -0.00012 0.00008 -0.00005 1.89067 A66 1.94855 0.00004 0.00065 0.00001 0.00066 1.94922 A67 1.92789 -0.00002 0.00007 -0.00030 -0.00023 1.92765 A68 1.92175 0.00006 -0.00012 0.00024 0.00012 1.92188 A69 1.89667 -0.00003 -0.00007 -0.00013 -0.00020 1.89646 A70 1.88966 -0.00005 -0.00033 0.00015 -0.00019 1.88948 A71 1.87743 -0.00001 -0.00023 0.00004 -0.00019 1.87724 A72 1.93891 0.00003 0.00042 0.00007 0.00049 1.93940 A73 1.94983 0.00001 -0.00022 0.00024 0.00002 1.94985 A74 1.91004 -0.00002 0.00040 -0.00043 -0.00002 1.91002 A75 1.88856 -0.00001 -0.00025 0.00017 -0.00008 1.88848 A76 1.88920 -0.00001 -0.00039 -0.00006 -0.00045 1.88875 A77 1.88552 -0.00000 0.00002 0.00001 0.00003 1.88555 D1 -0.43551 -0.00000 0.00122 0.00023 0.00145 -0.43406 D2 1.51452 -0.00000 0.00118 0.00024 0.00142 1.51595 D3 -2.05646 0.00001 0.00116 0.00016 0.00133 -2.05513 D4 -1.92764 -0.00000 0.00122 0.00028 0.00152 -1.92612 D5 -2.86504 0.00001 0.00176 0.00051 0.00225 -2.86279 D6 -3.11482 0.00000 0.00121 0.00017 0.00136 -3.11345 D7 -2.65480 0.00001 0.00106 0.00006 0.00111 -2.65369 D8 -0.11381 0.00003 -0.00104 -0.00021 -0.00124 -0.11506 D9 -2.03140 -0.00002 -0.00067 -0.00046 -0.00114 -2.03254 D10 1.60754 -0.00002 -0.00091 -0.00048 -0.00139 1.60615 D11 2.22806 0.00002 -0.00125 -0.00036 -0.00161 2.22645 D12 2.60831 0.00003 -0.00097 -0.00026 -0.00122 2.60709 D13 2.22001 0.00000 0.00005 0.00002 0.00006 2.22007 D14 1.40771 -0.00002 -0.00032 -0.00042 -0.00074 1.40697 D15 0.84130 -0.00002 0.00014 -0.00042 -0.00029 0.84101 D16 -0.76235 -0.00003 -0.00048 -0.00033 -0.00083 -0.76317 D17 -3.03824 -0.00001 -0.00044 -0.00044 -0.00088 -3.03912 D18 -2.79914 -0.00001 0.00054 -0.00011 0.00043 -2.79871 D19 2.77033 -0.00003 0.00043 -0.00005 0.00038 2.77071 D20 1.91524 0.00002 0.00022 -0.00038 -0.00017 1.91507 D21 0.38088 0.00000 -0.00024 -0.00028 -0.00053 0.38035 D22 -1.54432 0.00003 0.00010 -0.00029 -0.00019 -1.54451 D23 -2.76607 -0.00000 0.00060 -0.00003 0.00058 -2.76549 D24 2.78616 -0.00002 0.00058 -0.00016 0.00043 2.78659 D25 -2.49372 -0.00000 -0.00008 -0.00038 -0.00045 -2.49417 D26 1.44577 0.00001 0.00010 -0.00009 0.00000 1.44577 D27 -0.47483 0.00003 0.00007 -0.00002 0.00004 -0.47479 D28 2.80697 0.00003 0.00056 0.00019 0.00075 2.80771 D29 -2.73846 0.00001 0.00072 0.00017 0.00089 -2.73757 D30 -1.27975 -0.00005 -0.00111 -0.00091 -0.00202 -1.28178 D31 2.75515 -0.00003 -0.00228 -0.00108 -0.00335 2.75180 D32 0.61412 -0.00001 -0.00163 -0.00069 -0.00232 0.61180 D33 -2.79992 -0.00001 -0.00104 -0.00050 -0.00153 -2.80145 D34 2.74581 -0.00004 -0.00078 -0.00063 -0.00141 2.74440 D35 -0.22403 -0.00000 -0.00003 -0.00037 -0.00040 -0.22442 D36 -1.78549 0.00001 -0.00095 -0.00016 -0.00111 -1.78660 D37 1.68127 0.00002 -0.00056 -0.00014 -0.00070 1.68057 D38 -2.78376 -0.00001 0.00029 -0.00014 0.00015 -2.78361 D39 2.77912 0.00000 0.00045 -0.00004 0.00042 2.77954 D40 0.87737 0.00002 -0.00090 -0.00013 -0.00103 0.87634 D41 -0.87172 0.00002 -0.00002 0.00014 0.00011 -0.87161 D42 0.64710 -0.00001 0.00082 0.00019 0.00101 0.64811 D43 0.03860 -0.00000 -0.00045 0.00001 -0.00045 0.03815 D44 3.06033 0.00002 0.00105 0.00020 0.00126 3.06159 D45 -3.13868 -0.00003 0.00060 -0.00079 -0.00020 -3.13888 D46 -0.11694 -0.00000 0.00211 -0.00060 0.00151 -0.11544 D47 -0.02548 0.00000 0.00032 -0.00003 0.00029 -0.02519 D48 -3.06033 -0.00000 -0.00001 0.00046 0.00046 -3.05988 D49 -3.13205 0.00003 -0.00069 0.00075 0.00006 -3.13199 D50 0.11628 0.00002 -0.00102 0.00124 0.00023 0.11651 D51 1.29524 -0.00002 -0.00750 -0.00040 -0.00790 1.28734 D52 -0.79481 0.00000 -0.00746 0.00022 -0.00724 -0.80205 D53 -2.88689 0.00000 -0.00773 -0.00006 -0.00779 -2.89467 D54 -0.27072 -0.00002 -0.00839 -0.00016 -0.00855 -0.27927 D55 -2.36077 0.00000 -0.00835 0.00046 -0.00789 -2.36866 D56 1.83034 0.00000 -0.00861 0.00018 -0.00844 1.82190 D57 2.82936 -0.00005 -0.00718 -0.00110 -0.00827 2.82108 D58 0.73930 -0.00003 -0.00714 -0.00047 -0.00761 0.73169 D59 -1.35277 -0.00003 -0.00740 -0.00076 -0.00816 -1.36093 D60 -0.03709 0.00000 0.00042 0.00002 0.00044 -0.03665 D61 -3.12335 0.00002 0.00014 0.00030 0.00044 -3.12291 D62 -3.06078 -0.00003 -0.00116 -0.00016 -0.00131 -3.06209 D63 0.13615 -0.00001 -0.00143 0.00011 -0.00131 0.13483 D64 -1.18792 0.00000 -0.00473 -0.00023 -0.00496 -1.19287 D65 3.00507 0.00001 -0.00497 0.00006 -0.00491 3.00016 D66 0.91849 0.00001 -0.00488 0.00012 -0.00476 0.91373 D67 0.42482 -0.00003 -0.00533 -0.00053 -0.00586 0.41896 D68 -1.66538 -0.00002 -0.00556 -0.00025 -0.00581 -1.67119 D69 2.53123 -0.00002 -0.00548 -0.00018 -0.00566 2.52557 D70 -2.85700 0.00001 -0.00351 -0.00030 -0.00381 -2.86081 D71 1.33598 0.00001 -0.00374 -0.00002 -0.00376 1.33222 D72 -0.75060 0.00002 -0.00366 0.00005 -0.00361 -0.75421 D73 0.02150 -0.00000 -0.00023 -0.00004 -0.00026 0.02123 D74 -3.09505 0.00003 -0.00149 0.00111 -0.00037 -3.09542 D75 3.10988 -0.00002 0.00009 -0.00030 -0.00021 3.10967 D76 -0.00666 0.00001 -0.00117 0.00085 -0.00032 -0.00698 D77 0.68937 -0.00002 -0.00546 -0.00084 -0.00630 0.68307 D78 -1.42628 -0.00002 -0.00585 -0.00075 -0.00661 -1.43289 D79 2.75620 -0.00003 -0.00590 -0.00095 -0.00686 2.74934 D80 2.23229 -0.00001 -0.00449 -0.00078 -0.00527 2.22702 D81 0.11664 -0.00001 -0.00488 -0.00070 -0.00558 0.11106 D82 -1.98407 -0.00002 -0.00494 -0.00090 -0.00583 -1.98990 D83 -0.84578 0.00001 -0.00484 -0.00046 -0.00530 -0.85107 D84 -2.96143 0.00002 -0.00522 -0.00038 -0.00560 -2.96703 D85 1.22105 0.00001 -0.00528 -0.00058 -0.00585 1.21519 D86 0.00256 -0.00000 -0.00006 0.00004 -0.00002 0.00254 D87 3.03770 0.00001 0.00023 -0.00045 -0.00022 3.03748 D88 3.11828 -0.00004 0.00120 -0.00116 0.00004 3.11832 D89 -0.12976 -0.00003 0.00149 -0.00166 -0.00016 -0.12993 D90 1.31000 -0.00001 0.00383 -0.00129 0.00254 1.31254 D91 -0.80257 0.00000 0.00344 -0.00093 0.00251 -0.80005 D92 -2.87365 -0.00001 0.00376 -0.00094 0.00282 -2.87083 D93 2.88980 -0.00004 0.00430 -0.00202 0.00228 2.89208 D94 0.77724 -0.00002 0.00391 -0.00165 0.00225 0.77949 D95 -1.29385 -0.00003 0.00423 -0.00167 0.00256 -1.29129 D96 -0.22195 0.00000 0.00282 -0.00064 0.00218 -0.21977 D97 -2.33451 0.00002 0.00243 -0.00028 0.00215 -2.33236 D98 1.87759 0.00001 0.00275 -0.00029 0.00246 1.88005 D99 1.20031 0.00000 -0.00677 0.00050 -0.00628 1.19404 D100 -0.91042 -0.00001 -0.00659 0.00007 -0.00652 -0.91694 D101 -2.99779 -0.00001 -0.00673 0.00019 -0.00655 -3.00434 D102 -0.41505 0.00000 -0.00650 0.00016 -0.00635 -0.42140 D103 -2.52579 -0.00001 -0.00632 -0.00027 -0.00659 -2.53238 D104 1.67003 -0.00001 -0.00646 -0.00015 -0.00662 1.66341 D105 2.85218 -0.00001 -0.00686 0.00074 -0.00612 2.84607 D106 0.74145 -0.00002 -0.00667 0.00031 -0.00636 0.73509 D107 -1.34592 -0.00002 -0.00682 0.00043 -0.00639 -1.35230 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.014104 0.001800 NO RMS Displacement 0.003060 0.001200 NO Predicted change in Energy=-1.842043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.069604 -1.976931 10.736979 2 16 0 1.996154 0.070927 10.368662 3 16 0 4.008530 0.053590 11.063262 4 16 0 4.652220 -1.611079 10.159334 5 16 0 3.112281 -2.972140 10.710094 6 8 0 0.430598 -1.991628 12.319727 7 6 0 0.637977 -2.560804 8.534039 8 6 0 0.390891 -3.731084 9.347484 9 6 0 -0.735431 -3.441778 10.195487 10 6 0 -1.150281 -2.097331 9.949243 11 6 0 -0.300920 -1.542781 8.920314 12 6 0 1.715298 -2.399130 7.495301 13 6 0 1.066465 -5.065783 9.226752 14 6 0 -1.351121 -4.337193 11.226576 15 6 0 -2.259752 -1.403916 10.680032 16 6 0 -0.467756 -0.201015 8.269517 17 1 0 2.489803 -3.171187 7.603522 18 1 0 2.210928 -1.418706 7.583609 19 1 0 1.287131 -2.474532 6.481399 20 1 0 2.051974 -4.976542 8.751643 21 1 0 0.446543 -5.738373 8.610934 22 1 0 1.205822 -5.535589 10.211779 23 1 0 -1.427198 -3.815220 12.194717 24 1 0 -0.769331 -5.258214 11.367369 25 1 0 -2.373322 -4.616071 10.920657 26 1 0 -2.240639 -0.318237 10.511419 27 1 0 -2.185156 -1.593917 11.763081 28 1 0 -3.236222 -1.789175 10.341078 29 1 0 0.452618 0.105777 7.752983 30 1 0 -0.726409 0.577832 9.002664 31 1 0 -1.279796 -0.252567 7.525440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.277690 0.000000 3 S 3.587027 2.128950 0.000000 4 S 3.647281 3.150817 2.000636 0.000000 5 S 2.272376 3.259228 3.175378 2.127729 0.000000 6 O 1.706938 3.242183 4.308505 4.757542 3.277766 7 C 2.319516 3.483747 4.959098 4.433701 3.320631 8 C 2.338461 4.251465 5.509534 4.828296 3.136665 9 C 2.386869 4.453161 5.956156 5.690303 3.910278 10 C 2.358583 3.844126 5.699196 5.826628 4.417423 11 C 2.316699 3.158847 5.070699 5.106215 4.110514 12 C 3.332214 3.799508 4.899499 4.042722 3.551731 13 C 3.438285 5.343601 6.183567 5.065800 3.281617 14 C 3.416204 5.601052 6.930476 6.679132 4.695965 15 C 3.378787 4.514959 6.446903 6.934652 5.596336 16 C 3.406717 3.248263 5.282705 5.636829 5.143172 17 H 3.641670 4.289637 4.967446 3.693529 3.174569 18 H 3.399703 3.165700 4.184138 3.554050 3.605621 19 H 4.290091 4.700307 5.898380 5.059306 4.632564 20 H 3.728844 5.300454 5.871450 4.479868 2.996233 21 H 4.365400 6.264094 7.228313 6.092603 4.377749 22 H 3.599782 5.664120 6.310239 5.223235 3.233292 23 H 3.426124 5.491444 6.767202 6.779406 4.849924 24 H 3.813908 6.086466 7.150923 6.644860 4.552479 25 H 4.341951 6.431560 7.909116 7.679051 5.730506 26 H 3.709428 4.257023 6.284497 7.021888 5.977996 27 H 3.434101 4.711630 6.447152 7.022963 5.574148 28 H 4.328063 5.553242 7.510244 7.892545 6.468313 29 H 3.690877 3.037350 4.858516 5.135637 5.029104 30 H 3.572160 3.087921 5.190428 5.921053 5.500288 31 H 4.336715 4.349760 6.369954 6.631121 6.068644 6 7 8 9 10 6 O 0.000000 7 C 3.833849 0.000000 8 C 3.444055 1.446478 0.000000 9 C 2.823996 2.328685 1.439239 0.000000 10 C 2.851236 2.327118 2.325183 1.428382 0.000000 11 C 3.506079 1.437744 2.334469 2.328316 1.444865 12 C 5.009151 1.505236 2.637942 3.792650 3.784767 13 C 4.406955 2.634079 1.500799 2.612024 3.774608 14 C 3.141843 3.789699 2.633052 1.497994 2.586290 15 C 3.204995 3.786886 3.770584 2.590602 1.498600 16 C 4.518577 2.619394 3.789548 3.779359 2.623611 17 H 5.279609 2.160483 2.785734 4.146521 4.461590 18 H 5.092016 2.163766 3.430872 4.426710 4.165871 19 H 5.920550 2.154571 3.255243 4.338292 4.255491 20 H 4.926439 2.807584 2.159951 3.494255 4.469736 21 H 5.271954 3.184259 2.138881 3.030218 4.195010 22 H 4.195721 3.462167 2.160406 2.855306 4.176334 23 H 2.606247 4.386236 3.379240 2.148237 2.840771 24 H 3.607964 4.157438 2.785351 2.161920 3.485311 25 H 4.087428 4.357521 3.301356 2.141850 2.963702 26 H 3.633968 4.150370 4.463992 3.481662 2.161040 27 H 2.703738 4.396778 4.127785 2.823764 2.148115 28 H 4.171524 4.343986 4.232516 3.001041 2.144678 29 H 5.025410 2.784791 4.155447 4.467934 3.499504 30 H 4.352436 3.454301 4.464753 4.192872 2.869177 31 H 5.379124 3.165926 4.267449 4.194825 3.048729 11 12 13 14 15 11 C 0.000000 12 C 2.613261 0.000000 13 C 3.791463 3.244987 0.000000 14 C 3.772334 5.203982 3.221004 0.000000 15 C 2.636837 5.189796 5.156066 3.119044 0.000000 16 C 1.500569 3.193250 5.190000 5.160668 3.235553 17 H 3.489095 1.098927 2.872326 5.407290 5.928442 18 H 2.848080 1.102125 4.160635 5.871709 5.438293 19 H 3.055875 1.103182 3.781565 5.739911 5.599564 20 H 4.165966 2.887005 1.097688 4.256186 5.922274 21 H 4.272869 3.742315 1.102684 3.469364 5.512959 22 H 4.458774 4.180453 1.100189 3.000653 5.412964 23 H 4.141763 5.827959 4.073215 1.102515 2.966784 24 H 4.473470 5.416701 2.826556 1.098446 4.189201 25 H 4.212046 5.776219 3.860530 1.102840 3.223157 26 H 2.791708 5.392265 5.926761 4.177882 1.098860 27 H 3.410906 5.837453 5.390720 2.917021 1.102117 28 H 3.270363 5.743522 5.521865 3.290913 1.103090 29 H 2.155974 2.816970 5.412378 5.921089 4.266584 30 H 2.164445 4.134777 5.925791 5.430793 3.015299 31 H 2.137411 3.685001 5.618403 5.512501 3.498195 16 17 18 19 20 16 C 0.000000 17 H 4.244129 0.000000 18 H 3.021356 1.774643 0.000000 19 H 3.383175 1.786311 1.784107 0.000000 20 H 5.420991 2.183846 3.748035 3.463964 0.000000 21 H 5.622708 3.432235 4.777863 3.986749 1.782581 22 H 5.918692 3.747266 4.986606 4.826221 1.777781 23 H 5.421273 6.069328 6.343624 6.465836 5.030712 24 H 5.938257 5.398535 6.159595 5.987539 3.857606 25 H 5.491124 6.061440 6.509561 6.139390 4.941437 26 H 2.860591 6.242777 5.440547 5.773719 6.574431 27 H 4.134565 6.453290 6.068298 6.381882 6.201950 28 H 3.805000 6.495501 6.116562 5.985613 6.375784 29 H 1.099098 3.861470 2.333321 2.995218 5.420814 30 H 1.100458 5.133884 3.824635 4.441627 6.215585 31 H 1.102596 4.768052 3.680818 3.551938 5.909332 21 22 23 24 25 21 H 0.000000 22 H 1.783348 0.000000 23 H 4.478049 3.718132 0.000000 24 H 3.050711 2.305114 1.788722 0.000000 25 H 3.813924 3.762750 1.777567 1.784569 0.000000 26 H 6.341188 6.260082 3.965359 5.225014 4.319312 27 H 5.834243 5.426052 2.386420 3.948193 3.143009 28 H 5.670302 5.812408 3.288374 4.378705 3.011951 29 H 5.906793 6.199838 6.215861 6.582503 6.349484 30 H 6.436126 6.524522 5.475328 6.297072 5.776474 31 H 5.852574 6.426899 5.875064 6.330680 5.635909 26 27 28 29 30 26 H 0.000000 27 H 1.788042 0.000000 28 H 1.784337 1.779033 0.000000 29 H 3.878452 5.091924 4.888417 0.000000 30 H 2.317795 3.803201 3.700437 1.781753 0.000000 31 H 3.137452 4.536132 3.757205 1.783661 1.782692 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.168986 -0.108657 -0.453711 2 16 0 1.415274 -1.622103 0.168764 3 16 0 3.326640 -0.913193 -0.444876 4 16 0 3.241610 0.942116 0.298861 5 16 0 1.355602 1.576373 -0.454745 6 8 0 -0.645985 -0.469266 -2.052482 7 6 0 -0.951669 0.457551 1.655073 8 6 0 -1.549387 1.376457 0.711335 9 6 0 -2.422057 0.615726 -0.143735 10 6 0 -2.330436 -0.759970 0.229549 11 6 0 -1.417629 -0.866651 1.344464 12 6 0 0.027044 0.799767 2.746287 13 6 0 -1.423767 2.871988 0.713803 14 6 0 -3.243613 1.124381 -1.288419 15 6 0 -3.047690 -1.877596 -0.464901 16 6 0 -1.127980 -2.112572 2.128996 17 1 0 0.468858 1.793079 2.585750 18 1 0 0.853900 0.072025 2.783423 19 1 0 -0.474718 0.796021 3.728749 20 1 0 -0.513860 3.198594 1.233723 21 1 0 -2.292690 3.314061 1.229026 22 1 0 -1.392501 3.273764 -0.309923 23 1 0 -3.048256 0.531109 -2.196937 24 1 0 -3.032728 2.180443 -1.504852 25 1 0 -4.316813 1.025967 -1.054299 26 1 0 -2.643246 -2.858716 -0.179730 27 1 0 -2.965989 -1.766822 -1.558389 28 1 0 -4.120179 -1.857843 -0.207642 29 1 0 -0.201520 -2.007693 2.710966 30 1 0 -1.025173 -2.991243 1.474492 31 1 0 -1.956138 -2.304914 2.831048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5161257 0.2807000 0.2594455 Standard basis: def2TZVPP (5D, 7F) There are 884 symmetry adapted cartesian basis functions of A symmetry. There are 775 symmetry adapted basis functions of A symmetry. 775 basis functions, 1192 primitive gaussians, 884 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1962.1780752311 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36735 LenP2D= 76724. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 775 RedAO= T EigKep= 5.93D-06 NBF= 775 NBsUse= 775 1.00D-06 EigRej= -1.00D+00 NBFU= 775 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000110 -0.000131 0.000034 Ang= 0.02 deg. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 18391728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 353. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1454 252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1775. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2306 1888. Error on total polarization charges = 0.01886 SCF Done: E(RMN15L) = -2135.88516965 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36735 LenP2D= 76724. LDataN: DoStor=T MaxTD1=10 Len= 848 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.000097424 0.000117581 0.000050011 2 16 -0.000069180 -0.000075263 -0.000052361 3 16 0.000053336 -0.000049161 0.000045367 4 16 0.000018431 0.000044617 0.000090299 5 16 -0.000064701 0.000010959 0.000032884 6 8 -0.000041906 -0.000059914 0.000021281 7 6 -0.000021824 0.000016718 -0.000049787 8 6 -0.000057577 -0.000053970 0.000039217 9 6 -0.000028684 -0.000048456 0.000016636 10 6 -0.000044480 -0.000035414 -0.000144791 11 6 0.000099438 0.000048961 -0.000015363 12 6 0.000038405 -0.000003863 -0.000009636 13 6 0.000071146 -0.000013979 0.000030416 14 6 -0.000033989 -0.000022618 -0.000002803 15 6 -0.000002431 0.000025683 0.000087005 16 6 0.000023173 0.000028452 -0.000025245 17 1 0.000030957 0.000012355 0.000028030 18 1 -0.000014764 0.000042320 0.000046045 19 1 0.000047255 0.000003310 0.000035668 20 1 -0.000020622 0.000000300 0.000015915 21 1 0.000013159 0.000006280 -0.000007601 22 1 -0.000029587 0.000003933 -0.000030449 23 1 -0.000017065 -0.000026514 -0.000040383 24 1 -0.000026268 0.000016435 -0.000028387 25 1 -0.000004520 0.000010073 -0.000026196 26 1 -0.000000378 -0.000006176 -0.000004385 27 1 -0.000026839 0.000005030 -0.000068738 28 1 -0.000012608 0.000032649 -0.000045605 29 1 -0.000012897 -0.000013837 0.000026705 30 1 0.000009319 -0.000013939 -0.000010390 31 1 0.000028276 -0.000002551 -0.000003361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144791 RMS 0.000042432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076767 RMS 0.000018913 Search for a local minimum. Step number 23 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 DE= -3.49D-06 DEPred=-1.84D-06 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 4.02D-02 DXNew= 1.7523D+00 1.2075D-01 Trust test= 1.89D+00 RLast= 4.02D-02 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00066 0.00161 0.00246 0.00606 0.00725 Eigenvalues --- 0.00862 0.01022 0.01949 0.02050 0.02528 Eigenvalues --- 0.02715 0.02828 0.03673 0.03969 0.04328 Eigenvalues --- 0.04681 0.04779 0.05250 0.05330 0.05695 Eigenvalues --- 0.05732 0.05767 0.05809 0.05843 0.05904 Eigenvalues --- 0.05933 0.05965 0.05995 0.06007 0.06045 Eigenvalues --- 0.06430 0.07761 0.08534 0.08788 0.09370 Eigenvalues --- 0.12877 0.13981 0.14955 0.15936 0.15966 Eigenvalues --- 0.15995 0.16001 0.16001 0.16002 0.16006 Eigenvalues --- 0.16012 0.16015 0.16034 0.16063 0.16161 Eigenvalues --- 0.16214 0.16740 0.16974 0.18424 0.21829 Eigenvalues --- 0.22071 0.22420 0.22794 0.23319 0.25090 Eigenvalues --- 0.30550 0.32023 0.32302 0.32653 0.32837 Eigenvalues --- 0.33216 0.33558 0.34477 0.35829 0.36882 Eigenvalues --- 0.38553 0.41757 0.51557 0.57257 0.57472 Eigenvalues --- 0.57562 0.57646 0.57678 0.57712 0.57772 Eigenvalues --- 0.57799 0.57859 0.57890 0.57936 0.57987 Eigenvalues --- 0.58031 0.58234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.22275431D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60449 -0.49285 -0.21557 -0.38859 0.62621 RFO-DIIS coefs: -0.18242 0.09737 -0.18483 0.03283 0.10337 Iteration 1 RMS(Cart)= 0.00263535 RMS(Int)= 0.00001578 Iteration 2 RMS(Cart)= 0.00000751 RMS(Int)= 0.00001410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30421 -0.00005 -0.00063 0.00019 -0.00044 4.30377 R2 4.29417 -0.00003 -0.00085 0.00019 -0.00065 4.29351 R3 3.22564 0.00002 0.00020 -0.00010 0.00010 3.22574 R4 4.38325 -0.00000 0.00074 0.00022 0.00096 4.38421 R5 4.41905 0.00001 0.00003 -0.00025 -0.00020 4.41885 R6 4.51053 0.00003 -0.00046 0.00015 -0.00029 4.51024 R7 4.45708 0.00001 -0.00090 0.00024 -0.00064 4.45644 R8 4.37793 0.00002 0.00089 0.00031 0.00122 4.37915 R9 4.02313 0.00007 0.00065 -0.00001 0.00064 4.02377 R10 3.78065 -0.00006 -0.00064 0.00015 -0.00050 3.78016 R11 4.02083 0.00002 0.00097 -0.00021 0.00076 4.02158 R12 2.73345 0.00006 0.00073 -0.00032 0.00038 2.73383 R13 2.71694 -0.00003 -0.00056 0.00017 -0.00041 2.71654 R14 2.84448 -0.00002 -0.00002 -0.00002 -0.00003 2.84445 R15 2.71977 0.00000 0.00007 0.00006 0.00009 2.71986 R16 2.83610 0.00002 -0.00008 0.00006 -0.00002 2.83608 R17 2.69925 0.00004 0.00039 -0.00001 0.00036 2.69961 R18 2.83080 0.00001 -0.00001 -0.00000 -0.00001 2.83079 R19 2.73040 0.00001 0.00017 -0.00010 0.00004 2.73044 R20 2.83194 0.00006 0.00022 -0.00001 0.00022 2.83216 R21 2.83566 -0.00001 -0.00046 0.00032 -0.00013 2.83553 R22 2.07667 0.00000 -0.00004 0.00002 -0.00002 2.07665 R23 2.08271 0.00002 0.00018 -0.00005 0.00012 2.08284 R24 2.08471 -0.00003 -0.00005 -0.00003 -0.00008 2.08463 R25 2.07433 -0.00003 -0.00006 0.00002 -0.00005 2.07428 R26 2.08377 -0.00000 -0.00000 -0.00000 -0.00000 2.08377 R27 2.07906 -0.00003 -0.00012 -0.00003 -0.00014 2.07891 R28 2.08345 -0.00003 -0.00010 -0.00002 -0.00012 2.08333 R29 2.07576 -0.00002 -0.00008 -0.00001 -0.00009 2.07567 R30 2.08406 -0.00002 -0.00004 -0.00003 -0.00007 2.08399 R31 2.07654 -0.00001 -0.00006 0.00006 0.00000 2.07654 R32 2.08270 -0.00005 -0.00013 -0.00005 -0.00018 2.08252 R33 2.08454 -0.00000 0.00002 -0.00002 -0.00000 2.08453 R34 2.07699 -0.00004 -0.00010 -0.00004 -0.00014 2.07685 R35 2.07956 -0.00002 -0.00007 -0.00000 -0.00007 2.07950 R36 2.08360 -0.00001 0.00000 -0.00000 0.00000 2.08361 A1 1.59698 -0.00001 0.00019 -0.00013 0.00007 1.59705 A2 1.88596 0.00004 0.00071 0.00014 0.00086 1.88682 A3 1.71979 -0.00003 0.00021 0.00000 0.00018 1.71997 A4 2.34119 -0.00002 0.00060 -0.00011 0.00048 2.34167 A5 2.53699 -0.00001 -0.00152 0.00007 -0.00144 2.53556 A6 1.95493 -0.00001 -0.00210 0.00015 -0.00196 1.95298 A7 1.51613 -0.00002 -0.00104 0.00010 -0.00098 1.51515 A8 1.92167 -0.00002 -0.00044 -0.00002 -0.00045 1.92122 A9 1.61661 0.00002 -0.00139 0.00023 -0.00120 1.61541 A10 1.49607 0.00001 0.00027 0.00005 0.00027 1.49634 A11 1.99142 0.00001 0.00128 0.00002 0.00128 1.99270 A12 2.53177 0.00001 0.00027 0.00008 0.00041 2.53217 A13 2.22004 0.00001 -0.00210 0.00024 -0.00187 2.21816 A14 2.51293 -0.00001 0.00041 -0.00021 0.00025 2.51318 A15 2.02178 -0.00003 -0.00131 -0.00001 -0.00131 2.02046 A16 1.49269 -0.00002 -0.00028 -0.00006 -0.00037 1.49232 A17 1.52769 -0.00000 0.00170 -0.00017 0.00151 1.52920 A18 2.10280 0.00001 0.00250 -0.00024 0.00227 2.10507 A19 1.03483 0.00001 0.00014 -0.00012 0.00000 1.03484 A20 1.04119 -0.00001 0.00005 -0.00008 -0.00004 1.04115 A21 1.03571 0.00000 0.00015 0.00003 0.00016 1.03587 A22 1.05058 0.00001 -0.00012 0.00000 -0.00013 1.05045 A23 1.03530 0.00001 0.00006 -0.00009 -0.00005 1.03526 A24 1.90121 -0.00000 -0.00021 0.00000 -0.00021 1.90100 A25 1.73502 0.00002 0.00010 -0.00002 0.00008 1.73510 A26 1.75427 -0.00002 -0.00003 -0.00003 -0.00006 1.75421 A27 1.95357 0.00003 0.00010 0.00012 0.00023 1.95380 A28 2.08884 -0.00002 -0.00011 -0.00007 -0.00019 2.08865 A29 1.88623 0.00001 -0.00008 0.00010 0.00002 1.88625 A30 2.21084 0.00002 0.00047 -0.00026 0.00021 2.21105 A31 2.18553 -0.00003 -0.00041 0.00015 -0.00024 2.18528 A32 2.19477 -0.00001 -0.00005 -0.00015 -0.00021 2.19456 A33 1.87800 -0.00000 0.00002 -0.00006 -0.00004 1.87796 A34 2.21103 0.00001 -0.00007 -0.00042 -0.00048 2.21055 A35 2.18761 -0.00000 0.00005 0.00045 0.00050 2.18810 A36 2.11941 0.00000 -0.00058 0.00013 -0.00046 2.11896 A37 1.89116 -0.00002 -0.00015 0.00004 -0.00011 1.89105 A38 2.22314 -0.00000 -0.00009 -0.00009 -0.00018 2.22295 A39 2.16749 0.00002 0.00021 0.00005 0.00026 2.16775 A40 2.10635 -0.00003 -0.00090 -0.00032 -0.00122 2.10512 A41 1.88945 0.00001 -0.00003 -0.00002 -0.00005 1.88940 A42 2.17301 -0.00001 0.00001 0.00030 0.00033 2.17334 A43 2.22042 -0.00001 -0.00001 -0.00029 -0.00029 2.22012 A44 2.18149 0.00001 0.00073 0.00008 0.00080 2.18228 A45 1.87911 0.00000 0.00024 -0.00008 0.00017 1.87927 A46 2.20089 0.00001 -0.00042 0.00049 0.00007 2.20096 A47 2.19775 -0.00001 0.00016 -0.00042 -0.00026 2.19749 A48 1.94014 0.00002 0.00031 -0.00018 0.00012 1.94026 A49 1.94133 -0.00008 -0.00052 0.00002 -0.00050 1.94083 A50 1.92742 0.00001 0.00034 -0.00016 0.00019 1.92761 A51 1.87564 0.00003 -0.00019 0.00019 -0.00000 1.87564 A52 1.89234 -0.00000 -0.00002 0.00011 0.00010 1.89243 A53 1.88492 0.00002 0.00007 0.00003 0.00010 1.88502 A54 1.94621 -0.00000 0.00012 -0.00022 -0.00010 1.94611 A55 1.91167 -0.00000 0.00001 0.00003 0.00003 1.91170 A56 1.94417 0.00000 0.00013 -0.00000 0.00013 1.94430 A57 1.88873 -0.00000 -0.00021 -0.00002 -0.00023 1.88851 A58 1.88443 0.00001 0.00013 0.00012 0.00024 1.88467 A59 1.88679 -0.00000 -0.00019 0.00010 -0.00009 1.88670 A60 1.92814 0.00001 0.00014 -0.00003 0.00011 1.92825 A61 1.95167 -0.00002 -0.00004 -0.00008 -0.00012 1.95154 A62 1.91897 0.00000 0.00014 -0.00008 0.00006 1.91903 A63 1.89754 -0.00000 -0.00028 0.00005 -0.00022 1.89732 A64 1.87480 -0.00000 0.00002 0.00007 0.00009 1.87489 A65 1.89067 0.00001 0.00002 0.00008 0.00010 1.89077 A66 1.94922 -0.00000 0.00002 -0.00025 -0.00023 1.94899 A67 1.92765 -0.00000 -0.00004 0.00002 -0.00002 1.92764 A68 1.92188 0.00003 0.00071 -0.00015 0.00056 1.92244 A69 1.89646 -0.00001 -0.00060 0.00022 -0.00037 1.89609 A70 1.88948 -0.00001 -0.00045 0.00015 -0.00029 1.88918 A71 1.87724 -0.00000 0.00034 0.00002 0.00036 1.87759 A72 1.93940 -0.00000 0.00022 -0.00001 0.00022 1.93961 A73 1.94985 -0.00000 0.00026 -0.00013 0.00013 1.94998 A74 1.91002 -0.00002 -0.00050 0.00013 -0.00037 1.90965 A75 1.88848 0.00001 0.00025 -0.00009 0.00016 1.88864 A76 1.88875 0.00001 -0.00022 0.00017 -0.00005 1.88870 A77 1.88555 0.00001 -0.00002 -0.00007 -0.00009 1.88545 D1 -0.43406 -0.00000 -0.00063 -0.00015 -0.00079 -0.43485 D2 1.51595 -0.00002 -0.00092 -0.00020 -0.00111 1.51484 D3 -2.05513 -0.00002 0.00074 -0.00036 0.00040 -2.05473 D4 -1.92612 -0.00002 -0.00116 -0.00010 -0.00122 -1.92734 D5 -2.86279 0.00001 -0.00156 -0.00002 -0.00163 -2.86442 D6 -3.11345 -0.00001 0.00054 -0.00027 0.00027 -3.11318 D7 -2.65369 -0.00001 0.00147 -0.00040 0.00108 -2.65262 D8 -0.11506 0.00002 0.00097 0.00011 0.00109 -0.11396 D9 -2.03254 -0.00002 0.00021 0.00001 0.00021 -2.03232 D10 1.60615 -0.00000 0.00115 0.00011 0.00124 1.60739 D11 2.22645 0.00001 0.00155 0.00000 0.00156 2.22801 D12 2.60709 0.00001 0.00023 0.00008 0.00034 2.60743 D13 2.22007 0.00000 -0.00292 0.00031 -0.00258 2.21749 D14 1.40697 -0.00001 -0.00015 0.00014 -0.00007 1.40691 D15 0.84101 -0.00003 0.00201 0.00001 0.00202 0.84303 D16 -0.76317 -0.00003 0.00203 0.00010 0.00212 -0.76105 D17 -3.03912 -0.00001 0.00498 -0.00001 0.00496 -3.03417 D18 -2.79871 -0.00002 -0.00037 0.00020 -0.00017 -2.79888 D19 2.77071 -0.00003 -0.00055 0.00019 -0.00035 2.77036 D20 1.91507 -0.00000 0.00331 -0.00086 0.00242 1.91749 D21 0.38035 -0.00001 0.00284 -0.00074 0.00211 0.38246 D22 -1.54451 0.00001 0.00333 -0.00074 0.00260 -1.54190 D23 -2.76549 -0.00001 -0.00010 -0.00054 -0.00064 -2.76613 D24 2.78659 -0.00001 -0.00016 -0.00046 -0.00062 2.78597 D25 -2.49417 -0.00003 0.00323 -0.00050 0.00277 -2.49140 D26 1.44577 -0.00002 0.00271 -0.00033 0.00237 1.44814 D27 -0.47479 0.00001 0.00322 -0.00029 0.00292 -0.47187 D28 2.80771 0.00001 0.00004 -0.00012 -0.00009 2.80762 D29 -2.73757 -0.00001 -0.00031 -0.00007 -0.00039 -2.73796 D30 -1.28178 -0.00002 0.00172 0.00011 0.00181 -1.27997 D31 2.75180 0.00000 0.00526 -0.00004 0.00519 2.75700 D32 0.61180 0.00003 0.00295 0.00021 0.00318 0.61499 D33 -2.80145 0.00001 0.00018 0.00023 0.00041 -2.80104 D34 2.74440 -0.00001 0.00008 0.00031 0.00039 2.74479 D35 -0.22442 -0.00002 0.00250 -0.00073 0.00175 -0.22267 D36 -1.78660 0.00000 0.00290 -0.00064 0.00229 -1.78431 D37 1.68057 0.00002 0.00307 -0.00054 0.00250 1.68306 D38 -2.78361 -0.00002 0.00024 -0.00044 -0.00020 -2.78382 D39 2.77954 -0.00001 0.00016 -0.00048 -0.00031 2.77923 D40 0.87634 0.00000 0.00037 0.00012 0.00050 0.87684 D41 -0.87161 0.00003 0.00040 -0.00001 0.00039 -0.87122 D42 0.64811 -0.00003 -0.00084 -0.00007 -0.00092 0.64719 D43 0.03815 -0.00000 -0.00024 0.00036 0.00012 0.03827 D44 3.06159 0.00001 -0.00014 0.00015 -0.00000 3.06159 D45 -3.13888 -0.00002 -0.00050 0.00011 -0.00038 -3.13926 D46 -0.11544 -0.00001 -0.00040 -0.00010 -0.00050 -0.11594 D47 -0.02519 0.00001 0.00062 -0.00021 0.00041 -0.02478 D48 -3.05988 0.00001 0.00070 -0.00008 0.00062 -3.05926 D49 -3.13199 0.00002 0.00084 0.00004 0.00089 -3.13110 D50 0.11651 0.00002 0.00092 0.00018 0.00110 0.11761 D51 1.28734 -0.00001 -0.00049 -0.00002 -0.00050 1.28684 D52 -0.80205 -0.00001 -0.00010 -0.00016 -0.00025 -0.80230 D53 -2.89467 0.00001 -0.00008 -0.00011 -0.00018 -2.89485 D54 -0.27927 -0.00001 -0.00024 0.00035 0.00010 -0.27916 D55 -2.36866 -0.00001 0.00015 0.00021 0.00036 -2.36831 D56 1.82190 0.00001 0.00017 0.00026 0.00043 1.82233 D57 2.82108 -0.00003 -0.00053 0.00006 -0.00047 2.82061 D58 0.73169 -0.00003 -0.00014 -0.00008 -0.00022 0.73147 D59 -1.36093 -0.00001 -0.00012 -0.00003 -0.00014 -1.36108 D60 -0.03665 -0.00000 -0.00023 -0.00037 -0.00061 -0.03726 D61 -3.12291 0.00001 0.00051 -0.00038 0.00013 -3.12278 D62 -3.06209 -0.00001 -0.00031 -0.00009 -0.00040 -3.06250 D63 0.13483 -0.00000 0.00044 -0.00010 0.00033 0.13517 D64 -1.19287 0.00000 0.00345 0.00009 0.00353 -1.18934 D65 3.00016 0.00001 0.00363 0.00023 0.00386 3.00402 D66 0.91373 0.00002 0.00379 0.00008 0.00386 0.91760 D67 0.41896 -0.00001 0.00363 -0.00005 0.00358 0.42254 D68 -1.67119 -0.00000 0.00381 0.00009 0.00390 -1.66728 D69 2.52557 0.00000 0.00397 -0.00006 0.00391 2.52948 D70 -2.86081 -0.00000 0.00374 -0.00035 0.00339 -2.85742 D71 1.33222 0.00000 0.00392 -0.00021 0.00371 1.33594 D72 -0.75421 0.00001 0.00407 -0.00035 0.00372 -0.75049 D73 0.02123 0.00001 0.00062 0.00024 0.00087 0.02210 D74 -3.09542 0.00003 0.00093 0.00057 0.00150 -3.09392 D75 3.10967 -0.00000 -0.00011 0.00025 0.00014 3.10981 D76 -0.00698 0.00002 0.00019 0.00057 0.00077 -0.00621 D77 0.68307 -0.00001 -0.00004 -0.00044 -0.00047 0.68261 D78 -1.43289 -0.00000 0.00025 -0.00042 -0.00017 -1.43306 D79 2.74934 -0.00000 0.00016 -0.00041 -0.00025 2.74909 D80 2.22702 -0.00001 -0.00031 -0.00060 -0.00091 2.22611 D81 0.11106 -0.00001 -0.00003 -0.00059 -0.00062 0.11044 D82 -1.98990 -0.00001 -0.00012 -0.00058 -0.00070 -1.99060 D83 -0.85107 -0.00000 0.00056 -0.00061 -0.00005 -0.85113 D84 -2.96703 0.00000 0.00085 -0.00060 0.00024 -2.96679 D85 1.21519 0.00000 0.00076 -0.00059 0.00016 1.21535 D86 0.00254 -0.00001 -0.00077 -0.00002 -0.00079 0.00175 D87 3.03748 -0.00001 -0.00089 -0.00008 -0.00097 3.03650 D88 3.11832 -0.00003 -0.00109 -0.00035 -0.00143 3.11689 D89 -0.12993 -0.00003 -0.00121 -0.00041 -0.00162 -0.13154 D90 1.31254 -0.00001 -0.00687 -0.00056 -0.00743 1.30512 D91 -0.80005 -0.00000 -0.00610 -0.00069 -0.00679 -0.80684 D92 -2.87083 -0.00002 -0.00694 -0.00063 -0.00757 -2.87840 D93 2.89208 -0.00003 -0.00740 -0.00062 -0.00801 2.88406 D94 0.77949 -0.00002 -0.00663 -0.00075 -0.00738 0.77211 D95 -1.29129 -0.00003 -0.00747 -0.00069 -0.00816 -1.29945 D96 -0.21977 0.00000 -0.00703 -0.00024 -0.00727 -0.22704 D97 -2.33236 0.00001 -0.00626 -0.00037 -0.00663 -2.33899 D98 1.88005 -0.00000 -0.00710 -0.00031 -0.00741 1.87264 D99 1.19404 0.00001 -0.00110 0.00016 -0.00094 1.19310 D100 -0.91694 0.00000 -0.00175 0.00037 -0.00139 -0.91833 D101 -3.00434 0.00000 -0.00156 0.00045 -0.00111 -3.00544 D102 -0.42140 0.00000 -0.00144 -0.00021 -0.00166 -0.42306 D103 -2.53238 -0.00001 -0.00210 -0.00000 -0.00211 -2.53448 D104 1.66341 -0.00000 -0.00190 0.00008 -0.00183 1.66159 D105 2.84607 0.00000 -0.00135 -0.00009 -0.00144 2.84463 D106 0.73509 -0.00000 -0.00200 0.00012 -0.00188 0.73320 D107 -1.35230 -0.00000 -0.00181 0.00020 -0.00160 -1.35391 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.016897 0.001800 NO RMS Displacement 0.002636 0.001200 NO Predicted change in Energy=-3.307583D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.069445 -1.978111 10.737514 2 16 0 1.992328 0.071367 10.370435 3 16 0 4.005470 0.056250 11.063908 4 16 0 4.651325 -1.605864 10.157407 5 16 0 3.113191 -2.970212 10.706624 6 8 0 0.432636 -1.997233 12.321156 7 6 0 0.637862 -2.561612 8.533930 8 6 0 0.390496 -3.731818 9.347754 9 6 0 -0.735942 -3.442102 10.195548 10 6 0 -1.149988 -2.097201 9.949319 11 6 0 -0.300703 -1.543456 8.919862 12 6 0 1.715508 -2.399883 7.495564 13 6 0 1.066209 -5.066416 9.226809 14 6 0 -1.351623 -4.337275 11.226844 15 6 0 -2.258071 -1.402169 10.680914 16 6 0 -0.467826 -0.202148 8.268358 17 1 0 2.490161 -3.171739 7.604041 18 1 0 2.210821 -1.419285 7.584526 19 1 0 1.287862 -2.475107 6.481473 20 1 0 2.053152 -4.976423 8.754885 21 1 0 0.448256 -5.737762 8.607667 22 1 0 1.202212 -5.538167 10.211290 23 1 0 -1.426961 -3.815494 12.195072 24 1 0 -0.770062 -5.258427 11.367359 25 1 0 -2.374027 -4.615743 10.921367 26 1 0 -2.232901 -0.315731 10.518085 27 1 0 -2.186978 -1.597847 11.763092 28 1 0 -3.235804 -1.780233 10.337536 29 1 0 0.452697 0.105281 7.752632 30 1 0 -0.728257 0.576803 9.000710 31 1 0 -1.278990 -0.255044 7.523418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.277459 0.000000 3 S 3.586837 2.129289 0.000000 4 S 3.647596 3.150991 2.000374 0.000000 5 S 2.272030 3.258920 3.175419 2.128130 0.000000 6 O 1.706989 3.243001 4.308435 4.757344 3.277008 7 C 2.320026 3.484236 4.959312 4.433623 3.318857 8 C 2.338353 4.251583 5.510234 4.830102 3.136820 9 C 2.386717 4.451798 5.955963 5.691737 3.911484 10 C 2.358244 3.841117 5.697228 5.825800 4.417053 11 C 2.317345 3.157500 5.069430 5.104703 4.108871 12 C 3.332497 3.801129 4.899958 4.041645 3.548197 13 C 3.438004 5.344379 6.185135 5.068973 3.282387 14 C 3.415651 5.599247 6.930228 6.681294 4.698304 15 C 3.377465 4.509278 6.442485 6.932193 5.595523 16 C 3.407929 3.247444 5.281311 5.634237 5.141109 17 H 3.641681 4.291679 4.968577 3.693544 3.170930 18 H 3.399465 3.167187 4.183786 3.551139 3.600992 19 H 4.290524 4.701576 5.898463 5.057761 4.629131 20 H 3.726711 5.300366 5.871195 4.480875 2.992968 21 H 4.365444 6.263983 7.228933 6.094265 4.377994 22 H 3.601186 5.667140 6.315276 5.230898 3.239073 23 H 3.425273 5.488946 6.766184 6.780863 4.852110 24 H 3.813261 6.085339 7.151474 6.648055 4.555453 25 H 4.341474 6.429430 7.908591 7.681053 5.732665 26 H 3.703666 4.245492 6.273242 7.013351 5.971810 27 H 3.435215 4.710878 6.447582 7.024292 5.575958 28 H 4.328314 5.546428 7.505753 7.891112 6.470086 29 H 3.691940 3.037187 4.856866 5.132196 5.026227 30 H 3.574325 3.087587 5.189983 5.919618 5.499835 31 H 4.337571 4.348973 6.368476 6.628065 6.065986 6 7 8 9 10 6 O 0.000000 7 C 3.834543 0.000000 8 C 3.442627 1.446680 0.000000 9 C 2.823372 2.328857 1.439289 0.000000 10 C 2.853122 2.327103 2.325284 1.428573 0.000000 11 C 3.508917 1.437529 2.334476 2.328447 1.444887 12 C 5.009414 1.505219 2.638241 3.792854 3.784653 13 C 4.404122 2.633934 1.500789 2.612394 3.774889 14 C 3.139569 3.789830 2.632971 1.497988 2.586631 15 C 3.206929 3.786855 3.770873 2.591097 1.498715 16 C 4.523089 2.619188 3.789510 3.779319 2.623395 17 H 5.278641 2.160547 2.786183 4.146896 4.461574 18 H 5.092312 2.163442 3.430797 4.426357 4.164956 19 H 5.921290 2.154661 3.255788 4.338804 4.255805 20 H 4.921376 2.807700 2.159852 3.494094 4.469530 21 H 5.270845 3.182659 2.138896 3.032119 4.196200 22 H 4.193089 3.462933 2.160433 2.854851 4.176328 23 H 2.603857 4.386305 3.378960 2.148261 2.841241 24 H 3.604386 4.157328 2.785001 2.161791 3.485474 25 H 4.085751 4.357841 3.301540 2.141861 2.964152 26 H 3.630923 4.149955 4.463355 3.481251 2.160979 27 H 2.708011 4.397277 4.126871 2.822052 2.148133 28 H 4.176037 4.343827 4.235375 3.005208 2.145183 29 H 5.029153 2.785145 4.155913 4.468180 3.499280 30 H 4.358749 3.454535 4.465005 4.192767 2.868452 31 H 5.383603 3.164760 4.266538 4.194344 3.048800 11 12 13 14 15 11 C 0.000000 12 C 2.612891 0.000000 13 C 3.791295 3.244873 0.000000 14 C 3.772535 5.204155 3.221443 0.000000 15 C 2.636769 5.189529 5.156740 3.120022 0.000000 16 C 1.500499 3.192836 5.189702 5.160718 3.235035 17 H 3.488784 1.098917 2.872423 5.407631 5.928257 18 H 2.847156 1.102189 4.160385 5.871300 5.436810 19 H 3.055692 1.103141 3.781651 5.740479 5.600012 20 H 4.165707 2.887638 1.097664 4.255770 5.922121 21 H 4.272073 3.739538 1.102682 3.472897 5.515426 22 H 4.459176 4.181802 1.100113 2.999260 5.413001 23 H 4.142175 5.827902 4.073241 1.102450 2.967752 24 H 4.473426 5.416653 2.826785 1.098398 4.190000 25 H 4.212319 5.776717 3.861328 1.102801 3.224642 26 H 2.791955 5.391591 5.926258 4.177536 1.098860 27 H 3.412469 5.838190 5.389521 2.913735 1.102022 28 H 3.268130 5.742496 5.526303 3.298404 1.103088 29 H 2.156009 2.817201 5.412583 5.921320 4.265619 30 H 2.164449 4.134986 5.925973 5.430693 3.013261 31 H 2.137079 3.683493 5.617010 5.512282 3.499182 16 17 18 19 20 16 C 0.000000 17 H 4.243758 0.000000 18 H 3.020630 1.774686 0.000000 19 H 3.382565 1.786331 1.784191 0.000000 20 H 5.420862 2.184560 3.748044 3.465639 0.000000 21 H 5.621154 3.429448 4.775217 3.983787 1.782414 22 H 5.919215 3.749205 4.988223 4.827132 1.777856 23 H 5.421742 6.069253 6.342903 6.466229 5.029297 24 H 5.938107 5.398692 6.159099 5.987804 3.856823 25 H 5.491072 6.062188 6.509430 6.140392 4.942028 26 H 2.861758 6.241454 5.437855 5.775198 6.572760 27 H 4.137224 6.453718 6.069015 6.382758 6.200225 28 H 3.799151 6.495765 6.113516 5.984616 6.379143 29 H 1.099022 3.861632 2.333144 2.995287 5.421225 30 H 1.100422 5.134245 3.824674 4.441334 6.215705 31 H 1.102597 4.766562 3.679398 3.550078 5.908561 21 22 23 24 25 21 H 0.000000 22 H 1.783225 0.000000 23 H 4.481186 3.716927 0.000000 24 H 3.054498 2.303174 1.788486 0.000000 25 H 3.818038 3.760925 1.777542 1.784560 0.000000 26 H 6.343242 6.258431 3.963605 5.224118 4.321186 27 H 5.834386 5.424096 2.383735 3.945137 3.138660 28 H 5.676863 5.816699 3.296154 4.386143 3.020535 29 H 5.905274 6.201232 6.216178 6.582610 6.349749 30 H 6.435247 6.525724 5.475802 6.297038 5.775813 31 H 5.849715 6.425916 5.875632 6.329986 5.635677 26 27 28 29 30 26 H 0.000000 27 H 1.787728 0.000000 28 H 1.784146 1.779187 0.000000 29 H 3.877812 5.094342 4.882820 0.000000 30 H 2.315815 3.806274 3.691953 1.781765 0.000000 31 H 3.143511 4.538987 3.751611 1.783568 1.782602 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.169174 -0.108278 -0.454131 2 16 0 1.414250 -1.622096 0.168719 3 16 0 3.326075 -0.913610 -0.445158 4 16 0 3.242013 0.941313 0.298944 5 16 0 1.355399 1.576299 -0.453664 6 8 0 -0.645843 -0.466801 -2.053525 7 6 0 -0.951639 0.459732 1.654810 8 6 0 -1.550885 1.376464 0.709617 9 6 0 -2.422978 0.613185 -0.143853 10 6 0 -2.328810 -0.762008 0.231377 11 6 0 -1.415920 -0.865378 1.346565 12 6 0 0.027413 0.804576 2.744866 13 6 0 -1.426754 2.872111 0.710192 14 6 0 -3.245363 1.119110 -1.289145 15 6 0 -3.043127 -1.882426 -0.461849 16 6 0 -1.125132 -2.109514 2.133372 17 1 0 0.468315 1.797996 2.582572 18 1 0 0.854899 0.077457 2.782092 19 1 0 -0.473480 0.801693 3.727728 20 1 0 -0.515183 3.200003 1.226324 21 1 0 -2.293958 3.313826 1.228606 22 1 0 -1.400138 3.273083 -0.313898 23 1 0 -3.049040 0.525236 -2.196981 24 1 0 -3.035990 2.175159 -1.506863 25 1 0 -4.318378 1.019351 -1.054928 26 1 0 -2.631183 -2.861637 -0.180884 27 1 0 -2.967321 -1.769081 -1.555403 28 1 0 -4.114402 -1.870221 -0.199127 29 1 0 -0.198157 -2.003412 2.714156 30 1 0 -1.023249 -2.989674 1.480788 31 1 0 -1.952593 -2.300141 2.836715 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5160350 0.2807278 0.2595067 Standard basis: def2TZVPP (5D, 7F) There are 884 symmetry adapted cartesian basis functions of A symmetry. There are 775 symmetry adapted basis functions of A symmetry. 775 basis functions, 1192 primitive gaussians, 884 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1962.2379366146 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36736 LenP2D= 76719. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 775 RedAO= T EigKep= 5.94D-06 NBF= 775 NBsUse= 775 1.00D-06 EigRej= -1.00D+00 NBFU= 775 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000475 -0.000087 -0.000238 Ang= 0.06 deg. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 18406587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1053. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1503 514. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1053. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1582 512. Error on total polarization charges = 0.01886 SCF Done: E(RMN15L) = -2135.88517288 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36736 LenP2D= 76719. LDataN: DoStor=T MaxTD1=10 Len= 848 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.000049261 -0.000001258 -0.000005819 2 16 0.000003460 -0.000003814 0.000014943 3 16 -0.000014759 0.000009219 0.000055168 4 16 -0.000001318 -0.000038109 0.000057346 5 16 0.000008546 0.000016325 0.000053142 6 8 -0.000054638 -0.000011995 -0.000022657 7 6 -0.000024516 -0.000005881 0.000003580 8 6 -0.000034583 0.000017015 0.000024935 9 6 -0.000008021 0.000036724 -0.000006208 10 6 -0.000043204 -0.000090090 -0.000049597 11 6 0.000050296 0.000021046 -0.000007663 12 6 0.000052477 0.000023431 0.000011419 13 6 0.000014703 -0.000016982 -0.000007616 14 6 -0.000036047 -0.000014882 -0.000018911 15 6 -0.000006015 0.000017425 0.000017762 16 6 0.000002840 0.000015748 -0.000020986 17 1 0.000020947 0.000005918 0.000021347 18 1 -0.000004144 0.000010587 0.000019179 19 1 0.000033786 0.000006302 0.000017360 20 1 0.000002810 0.000001888 0.000014497 21 1 0.000005114 0.000001823 -0.000011770 22 1 -0.000007256 0.000003461 0.000004243 23 1 -0.000022825 -0.000006886 -0.000016415 24 1 -0.000019580 -0.000013651 -0.000031788 25 1 -0.000013316 0.000005998 -0.000031861 26 1 0.000004680 0.000010166 -0.000020732 27 1 -0.000026700 -0.000014140 -0.000040549 28 1 -0.000005615 0.000008784 -0.000040622 29 1 0.000028541 0.000001108 0.000014152 30 1 0.000021462 0.000002195 0.000007981 31 1 0.000023616 0.000002529 -0.000003858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090090 RMS 0.000025089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025931 RMS 0.000008967 Search for a local minimum. Step number 24 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 DE= -3.22D-06 DEPred=-3.31D-07 R= 9.75D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 1.7523D+00 8.7128D-02 Trust test= 9.75D+00 RLast= 2.90D-02 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00069 0.00154 0.00217 0.00599 0.00714 Eigenvalues --- 0.00848 0.00907 0.01936 0.01960 0.02517 Eigenvalues --- 0.02738 0.02878 0.03326 0.03962 0.04292 Eigenvalues --- 0.04674 0.04790 0.05258 0.05311 0.05697 Eigenvalues --- 0.05738 0.05772 0.05815 0.05872 0.05898 Eigenvalues --- 0.05939 0.05968 0.06002 0.06005 0.06048 Eigenvalues --- 0.06348 0.07751 0.08592 0.08760 0.09432 Eigenvalues --- 0.12757 0.14662 0.15134 0.15903 0.15959 Eigenvalues --- 0.15995 0.16000 0.16001 0.16004 0.16005 Eigenvalues --- 0.16015 0.16023 0.16050 0.16082 0.16186 Eigenvalues --- 0.16213 0.16531 0.17060 0.18458 0.21628 Eigenvalues --- 0.22046 0.22442 0.22869 0.23314 0.25031 Eigenvalues --- 0.30572 0.32063 0.32536 0.32639 0.32855 Eigenvalues --- 0.33221 0.33564 0.34680 0.36523 0.36873 Eigenvalues --- 0.38716 0.41483 0.51682 0.57298 0.57466 Eigenvalues --- 0.57530 0.57626 0.57655 0.57713 0.57759 Eigenvalues --- 0.57781 0.57841 0.57879 0.57941 0.58022 Eigenvalues --- 0.58070 0.58238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-7.14710974D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46696 -0.06819 -0.56495 0.19990 -0.12324 RFO-DIIS coefs: 0.17906 -0.24227 0.11609 0.05961 -0.02297 Iteration 1 RMS(Cart)= 0.00166539 RMS(Int)= 0.00001781 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00001766 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30377 0.00001 -0.00066 0.00030 -0.00036 4.30341 R2 4.29351 0.00001 -0.00045 0.00032 -0.00013 4.29338 R3 3.22574 -0.00001 0.00013 -0.00010 0.00003 3.22577 R4 4.38421 0.00000 -0.00041 0.00010 -0.00033 4.38389 R5 4.41885 0.00000 0.00078 -0.00012 0.00065 4.41949 R6 4.51024 0.00001 0.00103 -0.00005 0.00095 4.51120 R7 4.45644 0.00000 0.00048 0.00004 0.00050 4.45694 R8 4.37915 0.00000 -0.00109 0.00025 -0.00086 4.37828 R9 4.02377 0.00001 0.00056 -0.00021 0.00036 4.02413 R10 3.78016 0.00001 -0.00036 0.00024 -0.00013 3.78003 R11 4.02158 -0.00002 0.00055 -0.00036 0.00019 4.02177 R12 2.73383 0.00001 0.00013 -0.00018 -0.00001 2.73382 R13 2.71654 -0.00002 0.00029 -0.00005 0.00026 2.71679 R14 2.84445 0.00000 0.00013 -0.00010 0.00004 2.84449 R15 2.71986 -0.00001 -0.00001 -0.00006 -0.00003 2.71983 R16 2.83608 0.00001 -0.00001 0.00005 0.00004 2.83612 R17 2.69961 -0.00002 0.00008 -0.00014 -0.00004 2.69957 R18 2.83079 0.00001 0.00004 -0.00003 0.00002 2.83081 R19 2.73044 0.00001 0.00010 -0.00006 0.00008 2.73052 R20 2.83216 0.00001 0.00011 -0.00009 0.00002 2.83218 R21 2.83553 -0.00000 -0.00008 0.00011 0.00003 2.83556 R22 2.07665 -0.00000 0.00001 0.00001 0.00002 2.07667 R23 2.08284 -0.00001 0.00001 -0.00005 -0.00004 2.08280 R24 2.08463 -0.00001 -0.00005 0.00003 -0.00002 2.08461 R25 2.07428 -0.00000 -0.00010 0.00005 -0.00005 2.07423 R26 2.08377 0.00000 -0.00002 0.00002 0.00000 2.08377 R27 2.07891 0.00000 -0.00003 0.00004 0.00001 2.07892 R28 2.08333 0.00000 0.00000 0.00003 0.00004 2.08337 R29 2.07567 0.00001 -0.00005 0.00004 -0.00001 2.07567 R30 2.08399 -0.00001 -0.00004 0.00002 -0.00001 2.08398 R31 2.07654 0.00001 -0.00008 0.00007 -0.00002 2.07653 R32 2.08252 -0.00001 -0.00002 0.00001 -0.00001 2.08251 R33 2.08453 -0.00000 -0.00001 0.00001 -0.00000 2.08453 R34 2.07685 0.00000 -0.00009 0.00005 -0.00005 2.07680 R35 2.07950 0.00000 -0.00004 0.00003 -0.00000 2.07949 R36 2.08361 -0.00000 -0.00003 0.00002 -0.00001 2.08360 A1 1.59705 -0.00001 0.00023 -0.00007 0.00015 1.59720 A2 1.88682 0.00001 0.00023 -0.00020 0.00002 1.88683 A3 1.71997 -0.00000 -0.00049 0.00009 -0.00036 1.71961 A4 2.34167 0.00000 -0.00056 0.00003 -0.00053 2.34115 A5 2.53556 0.00000 0.00055 0.00008 0.00060 2.53616 A6 1.95298 0.00001 0.00087 0.00011 0.00100 1.95397 A7 1.51515 0.00000 0.00010 0.00014 0.00029 1.51544 A8 1.92122 -0.00000 -0.00017 0.00009 -0.00010 1.92112 A9 1.61541 0.00003 0.00051 0.00025 0.00081 1.61622 A10 1.49634 0.00002 -0.00032 0.00015 -0.00011 1.49623 A11 1.99270 0.00002 -0.00094 0.00009 -0.00084 1.99186 A12 2.53217 0.00001 -0.00033 0.00013 -0.00028 2.53190 A13 2.21816 0.00002 0.00097 0.00022 0.00121 2.21938 A14 2.51318 -0.00002 -0.00008 -0.00011 -0.00026 2.51292 A15 2.02046 -0.00002 0.00037 0.00013 0.00049 2.02095 A16 1.49232 -0.00002 0.00004 0.00002 0.00010 1.49242 A17 1.52920 -0.00002 -0.00068 -0.00018 -0.00083 1.52837 A18 2.10507 -0.00001 -0.00090 -0.00027 -0.00119 2.10388 A19 1.03484 -0.00000 -0.00001 -0.00006 -0.00006 1.03478 A20 1.04115 -0.00001 0.00003 -0.00006 -0.00001 1.04113 A21 1.03587 -0.00001 -0.00018 -0.00002 -0.00018 1.03569 A22 1.05045 -0.00000 0.00010 -0.00005 0.00007 1.05052 A23 1.03526 -0.00000 0.00009 -0.00007 0.00004 1.03529 A24 1.90100 0.00001 0.00005 0.00004 0.00009 1.90109 A25 1.73510 0.00001 0.00001 0.00008 0.00009 1.73519 A26 1.75421 -0.00001 0.00007 0.00003 0.00009 1.75430 A27 1.95380 0.00002 -0.00010 0.00006 -0.00004 1.95376 A28 2.08865 -0.00000 -0.00064 0.00024 -0.00040 2.08825 A29 1.88625 0.00000 -0.00006 0.00004 -0.00002 1.88622 A30 2.21105 0.00001 -0.00007 0.00005 -0.00002 2.21103 A31 2.18528 -0.00002 0.00011 -0.00007 0.00003 2.18532 A32 2.19456 -0.00000 -0.00012 -0.00002 -0.00013 2.19443 A33 1.87796 0.00000 0.00011 -0.00002 0.00009 1.87805 A34 2.21055 0.00000 0.00015 -0.00003 0.00012 2.21067 A35 2.18810 -0.00000 -0.00020 0.00004 -0.00016 2.18794 A36 2.11896 0.00000 0.00003 0.00016 0.00020 2.11916 A37 1.89105 -0.00000 -0.00007 0.00003 -0.00004 1.89101 A38 2.22295 -0.00000 0.00019 -0.00010 0.00011 2.22306 A39 2.16775 0.00000 -0.00013 0.00008 -0.00006 2.16769 A40 2.10512 -0.00001 -0.00057 0.00005 -0.00051 2.10461 A41 1.88940 0.00001 0.00013 -0.00001 0.00012 1.88952 A42 2.17334 -0.00000 -0.00057 0.00018 -0.00040 2.17294 A43 2.22012 -0.00001 0.00041 -0.00017 0.00025 2.22037 A44 2.18228 -0.00000 0.00008 -0.00010 -0.00002 2.18226 A45 1.87927 -0.00001 -0.00010 -0.00003 -0.00014 1.87913 A46 2.20096 0.00000 -0.00002 0.00019 0.00017 2.20113 A47 2.19749 0.00001 0.00003 -0.00013 -0.00010 2.19739 A48 1.94026 0.00001 0.00003 0.00001 0.00004 1.94031 A49 1.94083 -0.00002 -0.00020 0.00009 -0.00011 1.94072 A50 1.92761 -0.00001 0.00024 -0.00018 0.00007 1.92767 A51 1.87564 0.00001 -0.00019 0.00018 -0.00001 1.87563 A52 1.89243 0.00000 -0.00000 -0.00002 -0.00002 1.89241 A53 1.88502 0.00000 0.00011 -0.00008 0.00003 1.88505 A54 1.94611 -0.00000 0.00008 -0.00005 0.00002 1.94613 A55 1.91170 0.00000 -0.00011 0.00006 -0.00005 1.91166 A56 1.94430 -0.00001 -0.00004 -0.00001 -0.00005 1.94425 A57 1.88851 0.00000 0.00004 0.00000 0.00004 1.88855 A58 1.88467 0.00000 0.00005 -0.00004 0.00002 1.88469 A59 1.88670 0.00001 -0.00003 0.00004 0.00001 1.88671 A60 1.92825 0.00000 -0.00007 0.00006 -0.00002 1.92823 A61 1.95154 -0.00001 0.00004 -0.00007 -0.00003 1.95151 A62 1.91903 0.00000 -0.00001 -0.00000 -0.00001 1.91901 A63 1.89732 0.00000 0.00005 0.00007 0.00011 1.89743 A64 1.87489 0.00000 -0.00012 0.00001 -0.00011 1.87478 A65 1.89077 0.00000 0.00012 -0.00006 0.00006 1.89082 A66 1.94899 -0.00001 0.00014 -0.00008 0.00006 1.94905 A67 1.92764 -0.00001 -0.00024 0.00007 -0.00017 1.92747 A68 1.92244 0.00000 0.00010 -0.00011 -0.00001 1.92243 A69 1.89609 0.00001 -0.00006 0.00015 0.00009 1.89618 A70 1.88918 0.00000 0.00001 0.00005 0.00006 1.88924 A71 1.87759 0.00000 0.00005 -0.00009 -0.00004 1.87755 A72 1.93961 -0.00001 0.00006 -0.00004 0.00002 1.93963 A73 1.94998 -0.00001 0.00004 -0.00013 -0.00010 1.94989 A74 1.90965 -0.00001 -0.00017 0.00018 0.00001 1.90965 A75 1.88864 0.00000 0.00004 -0.00006 -0.00003 1.88861 A76 1.88870 0.00001 -0.00007 0.00010 0.00003 1.88873 A77 1.88545 0.00001 0.00011 -0.00004 0.00007 1.88552 D1 -0.43485 0.00001 0.00018 0.00014 0.00033 -0.43452 D2 1.51484 0.00000 0.00012 0.00017 0.00028 1.51512 D3 -2.05473 -0.00002 -0.00036 -0.00011 -0.00050 -2.05523 D4 -1.92734 -0.00001 0.00038 -0.00001 0.00031 -1.92702 D5 -2.86442 -0.00001 0.00101 -0.00005 0.00101 -2.86341 D6 -3.11318 -0.00001 -0.00022 -0.00008 -0.00029 -3.11347 D7 -2.65262 -0.00001 -0.00078 -0.00009 -0.00087 -2.65349 D8 -0.11396 -0.00000 0.00001 -0.00012 -0.00012 -0.11409 D9 -2.03232 -0.00001 -0.00030 0.00011 -0.00019 -2.03251 D10 1.60739 -0.00000 -0.00045 -0.00003 -0.00045 1.60694 D11 2.22801 -0.00000 -0.00056 -0.00009 -0.00066 2.22735 D12 2.60743 0.00000 0.00011 0.00001 0.00008 2.60751 D13 2.21749 0.00001 0.00190 0.00018 0.00202 2.21951 D14 1.40691 -0.00001 0.00027 -0.00000 0.00034 1.40725 D15 0.84303 -0.00002 -0.00106 -0.00016 -0.00122 0.84181 D16 -0.76105 -0.00001 -0.00136 -0.00013 -0.00148 -0.76253 D17 -3.03417 -0.00003 -0.00181 -0.00064 -0.00244 -3.03660 D18 -2.79888 -0.00001 0.00011 -0.00008 0.00002 -2.79886 D19 2.77036 -0.00001 0.00022 -0.00007 0.00014 2.77050 D20 1.91749 0.00000 -0.00134 -0.00016 -0.00147 1.91602 D21 0.38246 -0.00001 -0.00140 -0.00021 -0.00163 0.38084 D22 -1.54190 -0.00001 -0.00110 -0.00039 -0.00151 -1.54341 D23 -2.76613 0.00000 0.00018 -0.00003 0.00015 -2.76598 D24 2.78597 -0.00000 0.00009 -0.00001 0.00009 2.78606 D25 -2.49140 -0.00001 -0.00178 -0.00017 -0.00200 -2.49340 D26 1.44814 -0.00002 -0.00124 -0.00034 -0.00158 1.44656 D27 -0.47187 -0.00001 -0.00100 -0.00045 -0.00144 -0.47331 D28 2.80762 0.00000 0.00013 -0.00011 0.00003 2.80765 D29 -2.73796 -0.00000 0.00033 -0.00013 0.00021 -2.73775 D30 -1.27997 -0.00000 -0.00168 0.00019 -0.00147 -1.28144 D31 2.75700 -0.00002 -0.00346 -0.00010 -0.00352 2.75347 D32 0.61499 0.00001 -0.00157 -0.00009 -0.00170 0.61329 D33 -2.80104 0.00001 -0.00058 0.00018 -0.00041 -2.80145 D34 2.74479 0.00000 -0.00062 0.00020 -0.00042 2.74438 D35 -0.22267 -0.00001 -0.00123 -0.00023 -0.00143 -0.22411 D36 -1.78431 0.00001 -0.00149 -0.00023 -0.00177 -1.78607 D37 1.68306 0.00001 -0.00102 -0.00042 -0.00141 1.68165 D38 -2.78382 -0.00001 -0.00007 -0.00017 -0.00024 -2.78406 D39 2.77923 -0.00000 0.00013 -0.00019 -0.00007 2.77915 D40 0.87684 -0.00001 -0.00022 -0.00018 -0.00041 0.87642 D41 -0.87122 0.00002 0.00025 0.00005 0.00030 -0.87092 D42 0.64719 -0.00001 -0.00006 -0.00001 -0.00006 0.64713 D43 0.03827 0.00000 0.00005 0.00005 0.00011 0.03838 D44 3.06159 0.00000 0.00055 -0.00007 0.00048 3.06207 D45 -3.13926 -0.00000 -0.00061 0.00035 -0.00026 -3.13952 D46 -0.11594 -0.00000 -0.00011 0.00022 0.00012 -0.11582 D47 -0.02478 -0.00000 -0.00039 0.00002 -0.00037 -0.02514 D48 -3.05926 -0.00000 0.00053 -0.00018 0.00035 -3.05891 D49 -3.13110 -0.00000 0.00027 -0.00028 -0.00001 -3.13110 D50 0.11761 -0.00000 0.00119 -0.00048 0.00071 0.11832 D51 1.28684 -0.00000 -0.00374 0.00022 -0.00351 1.28332 D52 -0.80230 -0.00001 -0.00339 -0.00007 -0.00346 -0.80576 D53 -2.89485 0.00000 -0.00356 0.00009 -0.00347 -2.89832 D54 -0.27916 -0.00000 -0.00379 0.00010 -0.00369 -0.28285 D55 -2.36831 -0.00001 -0.00344 -0.00020 -0.00363 -2.37194 D56 1.82233 0.00000 -0.00361 -0.00004 -0.00365 1.81869 D57 2.82061 -0.00001 -0.00456 0.00044 -0.00412 2.81649 D58 0.73147 -0.00002 -0.00421 0.00015 -0.00406 0.72741 D59 -1.36108 -0.00000 -0.00438 0.00031 -0.00407 -1.36515 D60 -0.03726 -0.00000 0.00031 -0.00010 0.00020 -0.03705 D61 -3.12278 -0.00000 0.00044 -0.00032 0.00011 -3.12266 D62 -3.06250 -0.00000 -0.00022 0.00003 -0.00019 -3.06269 D63 0.13517 -0.00000 -0.00009 -0.00019 -0.00028 0.13489 D64 -1.18934 0.00000 -0.00253 -0.00012 -0.00265 -1.19199 D65 3.00402 0.00000 -0.00256 -0.00012 -0.00268 3.00134 D66 0.91760 -0.00000 -0.00243 -0.00021 -0.00264 0.91496 D67 0.42254 0.00000 -0.00312 -0.00001 -0.00313 0.41941 D68 -1.66728 -0.00000 -0.00315 -0.00002 -0.00317 -1.67045 D69 2.52948 -0.00000 -0.00302 -0.00010 -0.00312 2.52636 D70 -2.85742 0.00000 -0.00250 -0.00017 -0.00267 -2.86009 D71 1.33594 -0.00000 -0.00253 -0.00017 -0.00270 1.33323 D72 -0.75049 -0.00000 -0.00241 -0.00026 -0.00266 -0.75315 D73 0.02210 -0.00000 -0.00055 0.00012 -0.00043 0.02167 D74 -3.09392 0.00001 0.00062 -0.00004 0.00058 -3.09334 D75 3.10981 -0.00000 -0.00066 0.00032 -0.00034 3.10947 D76 -0.00621 0.00001 0.00051 0.00017 0.00067 -0.00554 D77 0.68261 -0.00000 -0.00338 -0.00019 -0.00357 0.67904 D78 -1.43306 -0.00001 -0.00342 -0.00026 -0.00368 -1.43673 D79 2.74909 -0.00000 -0.00358 -0.00014 -0.00372 2.74537 D80 2.22611 -0.00001 -0.00327 -0.00015 -0.00342 2.22268 D81 0.11044 -0.00001 -0.00331 -0.00023 -0.00353 0.10691 D82 -1.99060 -0.00000 -0.00347 -0.00010 -0.00358 -1.99417 D83 -0.85113 -0.00001 -0.00312 -0.00040 -0.00353 -0.85465 D84 -2.96679 -0.00001 -0.00316 -0.00048 -0.00364 -2.97043 D85 1.21535 -0.00000 -0.00333 -0.00035 -0.00368 1.21167 D86 0.00175 0.00000 0.00058 -0.00008 0.00050 0.00225 D87 3.03650 0.00000 -0.00034 0.00014 -0.00020 3.03631 D88 3.11689 -0.00001 -0.00063 0.00008 -0.00056 3.11633 D89 -0.13154 -0.00001 -0.00156 0.00031 -0.00126 -0.13280 D90 1.30512 -0.00001 0.00145 -0.00028 0.00117 1.30629 D91 -0.80684 -0.00001 0.00159 -0.00047 0.00113 -0.80571 D92 -2.87840 -0.00001 0.00163 -0.00034 0.00129 -2.87711 D93 2.88406 -0.00001 0.00104 -0.00016 0.00088 2.88494 D94 0.77211 -0.00001 0.00118 -0.00034 0.00083 0.77294 D95 -1.29945 -0.00001 0.00121 -0.00022 0.00099 -1.29846 D96 -0.22704 0.00000 0.00243 -0.00034 0.00209 -0.22495 D97 -2.33899 0.00000 0.00257 -0.00053 0.00204 -2.33695 D98 1.87264 0.00000 0.00260 -0.00040 0.00220 1.87484 D99 1.19310 0.00000 0.00046 0.00006 0.00052 1.19362 D100 -0.91833 0.00001 0.00035 0.00026 0.00061 -0.91772 D101 -3.00544 0.00000 0.00030 0.00028 0.00058 -3.00487 D102 -0.42306 -0.00000 0.00020 0.00005 0.00025 -0.42281 D103 -2.53448 0.00000 0.00009 0.00025 0.00034 -2.53415 D104 1.66159 0.00000 0.00004 0.00026 0.00030 1.66189 D105 2.84463 -0.00000 0.00129 -0.00020 0.00109 2.84572 D106 0.73320 0.00001 0.00118 -0.00000 0.00118 0.73438 D107 -1.35391 0.00000 0.00113 0.00001 0.00114 -1.35276 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005985 0.001800 NO RMS Displacement 0.001665 0.001200 NO Predicted change in Energy=-3.134016D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.069310 -1.977308 10.737016 2 16 0 1.994008 0.070890 10.368557 3 16 0 4.006921 0.054967 11.063257 4 16 0 4.651981 -1.608873 10.159513 5 16 0 3.112114 -2.971275 10.709094 6 8 0 0.431130 -1.994271 12.320149 7 6 0 0.637887 -2.561306 8.533713 8 6 0 0.390488 -3.731612 9.347372 9 6 0 -0.736049 -3.442174 10.195098 10 6 0 -1.150350 -2.097386 9.948816 11 6 0 -0.300793 -1.543125 8.919801 12 6 0 1.715874 -2.399312 7.495713 13 6 0 1.066526 -5.066101 9.226785 14 6 0 -1.351748 -4.337432 11.226323 15 6 0 -2.258261 -1.402819 10.681138 16 6 0 -0.468389 -0.201817 8.268380 17 1 0 2.492584 -3.168752 7.606725 18 1 0 2.208395 -1.417149 7.582627 19 1 0 1.289253 -2.478274 6.481486 20 1 0 2.052309 -4.976380 8.752460 21 1 0 0.447386 -5.738590 8.610072 22 1 0 1.204991 -5.536333 10.211654 23 1 0 -1.424037 -3.816833 12.195442 24 1 0 -0.772026 -5.260121 11.364302 25 1 0 -2.375413 -4.613035 10.922500 26 1 0 -2.234190 -0.316458 10.517701 27 1 0 -2.185791 -1.597954 11.763318 28 1 0 -3.236028 -1.781958 10.339049 29 1 0 0.451814 0.105721 7.752197 30 1 0 -0.728444 0.577047 9.000954 31 1 0 -1.279955 -0.254776 7.523889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.277267 0.000000 3 S 3.586939 2.129479 0.000000 4 S 3.647573 3.151210 2.000304 0.000000 5 S 2.271960 3.258971 3.175571 2.128231 0.000000 6 O 1.707007 3.242867 4.308763 4.757359 3.276845 7 C 2.319854 3.483413 4.959219 4.434332 3.319963 8 C 2.338694 4.251249 5.510084 4.829691 3.136821 9 C 2.387222 4.452518 5.956463 5.691497 3.910793 10 C 2.358510 3.842472 5.698425 5.826671 4.417048 11 C 2.316888 3.157539 5.069980 5.105995 4.109638 12 C 3.331994 3.799012 4.898954 4.042444 3.549992 13 C 3.438233 5.343458 6.184164 5.067336 3.281762 14 C 3.416303 5.600281 6.930735 6.680411 4.696806 15 C 3.377260 4.511243 6.443885 6.932964 5.594798 16 C 3.407499 3.247847 5.282582 5.636877 5.142663 17 H 3.639227 4.286208 4.963184 3.689573 3.169780 18 H 3.400215 3.165696 4.185284 3.556433 3.606496 19 H 4.290557 4.701514 5.898784 5.058822 4.630177 20 H 3.728161 5.300009 5.871519 4.480870 2.995338 21 H 4.365538 6.263734 7.228672 6.093763 4.377751 22 H 3.600149 5.664637 6.311788 5.225840 3.234824 23 H 3.424563 5.489529 6.765203 6.777764 4.847769 24 H 3.815870 6.087867 7.153958 6.648533 4.555728 25 H 4.341379 6.429451 7.908491 7.680587 5.731830 26 H 3.704002 4.248522 6.275910 7.015553 5.972240 27 H 3.434077 4.711806 6.447628 7.023350 5.573617 28 H 4.328102 5.548620 7.507268 7.891950 6.469182 29 H 3.691809 3.037255 4.858444 5.135797 5.028752 30 H 3.573592 3.088410 5.191275 5.921949 5.500747 31 H 4.337089 4.349371 6.369781 6.630834 6.067550 6 7 8 9 10 6 O 0.000000 7 C 3.834237 0.000000 8 C 3.443459 1.446673 0.000000 9 C 2.823928 2.328912 1.439272 0.000000 10 C 2.852180 2.327130 2.325213 1.428549 0.000000 11 C 3.507365 1.437664 2.334559 2.328566 1.444931 12 C 5.008973 1.505239 2.638240 3.792911 3.784722 13 C 4.405538 2.634024 1.500810 2.612288 3.774803 14 C 3.140941 3.789910 2.633033 1.497998 2.586579 15 C 3.204527 3.786977 3.770687 2.590816 1.498727 16 C 4.520936 2.619435 3.789637 3.779392 2.623380 17 H 5.276871 2.160602 2.786660 4.147109 4.461412 18 H 5.092726 2.163367 3.431596 4.426679 4.164462 19 H 5.921201 2.154718 3.254526 4.338418 4.256656 20 H 4.924388 2.807316 2.159865 3.494272 4.469553 21 H 5.271134 3.183906 2.138880 3.030900 4.195637 22 H 4.194140 3.462351 2.160420 2.855419 4.176490 23 H 2.603637 4.385902 3.378057 2.148271 2.842310 24 H 3.609294 4.157366 2.784921 2.161773 3.485631 25 H 4.085098 4.358426 3.302749 2.141855 2.962655 26 H 3.628747 4.150226 4.463394 3.481178 2.161028 27 H 2.704700 4.396766 4.126319 2.821739 2.148019 28 H 4.173473 4.344403 4.235115 3.004485 2.145187 29 H 5.027582 2.785394 4.156136 4.468371 3.499392 30 H 4.355840 3.454625 4.465037 4.192872 2.868630 31 H 5.381242 3.165113 4.266598 4.194126 3.048325 11 12 13 14 15 11 C 0.000000 12 C 2.613051 0.000000 13 C 3.791460 3.245001 0.000000 14 C 3.772626 5.204236 3.221360 0.000000 15 C 2.636982 5.189767 5.156451 3.119446 0.000000 16 C 1.500515 3.193275 5.189968 5.160724 3.235344 17 H 3.488523 1.098926 2.873704 5.407975 5.927990 18 H 2.846038 1.102169 4.161967 5.871899 5.436174 19 H 3.057472 1.103130 3.779303 5.739759 5.601655 20 H 4.165614 2.886846 1.097635 4.256273 5.922090 21 H 4.272896 3.741876 1.102684 3.470575 5.514413 22 H 4.458922 4.180698 1.100116 3.000639 5.412991 23 H 4.142614 5.827166 4.071424 1.102470 2.969261 24 H 4.473668 5.416628 2.826110 1.098395 4.189795 25 H 4.211793 5.777722 3.863634 1.102794 3.221407 26 H 2.792135 5.392004 5.926238 4.177210 1.098850 27 H 3.412010 5.837605 5.388841 2.913543 1.102018 28 H 3.269084 5.743433 5.525821 3.296697 1.103086 29 H 2.156016 2.817592 5.412950 5.921486 4.266016 30 H 2.164393 4.135113 5.926047 5.430735 3.013839 31 H 2.137094 3.684403 5.617355 5.511919 3.499044 16 17 18 19 20 16 C 0.000000 17 H 4.243566 0.000000 18 H 3.018686 1.774671 0.000000 19 H 3.385934 1.786317 1.784186 0.000000 20 H 5.420766 2.184964 3.749799 3.461230 0.000000 21 H 5.622389 3.434183 4.778248 3.983627 1.782419 22 H 5.918917 3.748199 4.988615 4.824208 1.777848 23 H 5.422492 6.067640 6.342799 6.465522 5.028285 24 H 5.938297 5.399157 6.160553 5.985770 3.857344 25 H 5.489986 6.064464 6.509972 6.140814 4.944272 26 H 2.861930 6.241134 5.437163 5.777467 6.573053 27 H 4.136819 6.452277 6.067928 6.383467 6.200042 28 H 3.800572 6.496599 6.113321 5.986971 6.378723 29 H 1.098998 3.861098 2.330980 2.998840 5.421242 30 H 1.100419 5.133216 3.822760 4.444526 6.215697 31 H 1.102592 4.767617 3.677383 3.554065 5.908207 21 22 23 24 25 21 H 0.000000 22 H 1.783237 0.000000 23 H 4.477750 3.715357 0.000000 24 H 3.049865 2.305100 1.788572 0.000000 25 H 3.818690 3.765246 1.777480 1.784590 0.000000 26 H 6.342667 6.258492 3.965324 5.224410 4.317914 27 H 5.832791 5.423642 2.385461 3.945809 3.135864 28 H 5.675548 5.816718 3.297002 4.384070 3.015969 29 H 5.906940 6.200724 6.216725 6.583111 6.349070 30 H 6.436042 6.525134 5.476749 6.297606 5.774235 31 H 5.851130 6.426031 5.876429 6.329316 5.634271 26 27 28 29 30 26 H 0.000000 27 H 1.787775 0.000000 28 H 1.784177 1.779156 0.000000 29 H 3.878254 5.093973 4.884190 0.000000 30 H 2.316493 3.805936 3.693694 1.781727 0.000000 31 H 3.142814 4.538439 3.752817 1.783565 1.782643 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.169049 -0.108402 -0.453833 2 16 0 1.414422 -1.621965 0.168814 3 16 0 3.326405 -0.913295 -0.445016 4 16 0 3.242101 0.941804 0.298435 5 16 0 1.355191 1.576380 -0.454062 6 8 0 -0.646048 -0.467100 -2.053107 7 6 0 -0.951714 0.457923 1.655298 8 6 0 -1.550259 1.376290 0.711260 9 6 0 -2.422795 0.614826 -0.143349 10 6 0 -2.329820 -0.760878 0.230209 11 6 0 -1.416793 -0.866603 1.345122 12 6 0 0.027713 0.800669 2.745707 13 6 0 -1.424869 2.871851 0.713409 14 6 0 -3.244647 1.122755 -1.288148 15 6 0 -3.044588 -1.879569 -0.465364 16 6 0 -1.127372 -2.112080 2.130339 17 1 0 0.472236 1.792350 2.582591 18 1 0 0.852592 0.070696 2.784321 19 1 0 -0.473864 0.800698 3.728213 20 1 0 -0.514589 3.198576 1.232489 21 1 0 -2.293275 3.313835 1.229579 22 1 0 -1.394890 3.273577 -0.310297 23 1 0 -3.045993 0.532059 -2.197575 24 1 0 -3.037054 2.179899 -1.502208 25 1 0 -4.317766 1.020082 -1.055707 26 1 0 -2.634389 -2.859665 -0.184970 27 1 0 -2.966967 -1.764884 -1.558646 28 1 0 -4.116250 -1.866187 -0.204289 29 1 0 -0.200771 -2.007441 2.711937 30 1 0 -1.025518 -2.991280 1.476461 31 1 0 -1.955482 -2.303228 2.832768 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5160928 0.2807182 0.2594777 Standard basis: def2TZVPP (5D, 7F) There are 884 symmetry adapted cartesian basis functions of A symmetry. There are 775 symmetry adapted basis functions of A symmetry. 775 basis functions, 1192 primitive gaussians, 884 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1962.2106349392 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36734 LenP2D= 76720. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 775 RedAO= T EigKep= 5.94D-06 NBF= 775 NBsUse= 775 1.00D-06 EigRej= -1.00D+00 NBFU= 775 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000444 0.000048 0.000136 Ang= -0.05 deg. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 18436323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1241. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1455 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1241. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1592 742. Error on total polarization charges = 0.01886 SCF Done: E(RMN15L) = -2135.88517156 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36734 LenP2D= 76720. LDataN: DoStor=T MaxTD1=10 Len= 848 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.000001043 -0.000039100 0.000003710 2 16 0.000034384 0.000007521 0.000019836 3 16 -0.000040733 0.000025384 0.000061757 4 16 -0.000013568 -0.000062947 0.000049947 5 16 0.000041540 0.000021760 0.000044058 6 8 -0.000038122 0.000000344 -0.000029643 7 6 -0.000014225 -0.000008204 0.000041929 8 6 -0.000015953 0.000043542 0.000000406 9 6 0.000010034 0.000064273 -0.000029056 10 6 -0.000008124 -0.000080806 -0.000004880 11 6 -0.000001145 -0.000018717 -0.000005456 12 6 0.000043236 0.000017816 0.000021800 13 6 -0.000004183 -0.000009099 -0.000007479 14 6 -0.000028124 -0.000010479 -0.000026437 15 6 -0.000009261 0.000011259 -0.000020817 16 6 0.000000413 0.000009240 -0.000007425 17 1 0.000022495 -0.000002621 0.000021426 18 1 -0.000007624 0.000000605 0.000018513 19 1 0.000030347 0.000004028 0.000008847 20 1 0.000019196 0.000007992 0.000010143 21 1 0.000005646 0.000003483 -0.000010462 22 1 -0.000008568 -0.000006110 0.000006751 23 1 -0.000027217 -0.000005223 -0.000014800 24 1 -0.000017833 -0.000014018 -0.000027043 25 1 -0.000016022 0.000003544 -0.000035303 26 1 0.000001861 0.000016063 -0.000020070 27 1 -0.000029644 -0.000014489 -0.000031250 28 1 -0.000006986 0.000011757 -0.000045504 29 1 0.000035511 0.000008226 0.000006883 30 1 0.000015189 0.000005653 0.000005745 31 1 0.000026436 0.000009322 -0.000006125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080806 RMS 0.000025044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035914 RMS 0.000009436 Search for a local minimum. Step number 25 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 DE= 1.32D-06 DEPred=-3.13D-07 R=-4.21D+00 Trust test=-4.21D+00 RLast= 2.03D-02 DXMaxT set to 5.21D-01 ITU= -1 1 1 1 1 1 1 1 1 1 -1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00060 0.00140 0.00192 0.00443 0.00645 Eigenvalues --- 0.00734 0.00887 0.01948 0.01973 0.02579 Eigenvalues --- 0.02754 0.02880 0.03435 0.04004 0.04291 Eigenvalues --- 0.04676 0.04819 0.05273 0.05291 0.05704 Eigenvalues --- 0.05742 0.05769 0.05812 0.05867 0.05897 Eigenvalues --- 0.05935 0.05972 0.05996 0.06010 0.06068 Eigenvalues --- 0.06347 0.07811 0.08618 0.08870 0.09541 Eigenvalues --- 0.12665 0.14643 0.15025 0.15946 0.15951 Eigenvalues --- 0.15995 0.15997 0.16001 0.16003 0.16007 Eigenvalues --- 0.16015 0.16025 0.16032 0.16175 0.16199 Eigenvalues --- 0.16250 0.16588 0.17054 0.18174 0.21739 Eigenvalues --- 0.22180 0.22540 0.22980 0.23296 0.25019 Eigenvalues --- 0.30725 0.32030 0.32420 0.32649 0.32882 Eigenvalues --- 0.33235 0.33578 0.34978 0.36303 0.37866 Eigenvalues --- 0.38495 0.43051 0.51880 0.57346 0.57458 Eigenvalues --- 0.57550 0.57641 0.57656 0.57712 0.57752 Eigenvalues --- 0.57777 0.57842 0.57918 0.57940 0.58023 Eigenvalues --- 0.58227 0.58379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-7.79383285D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 11 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.00001 0.88132 0.00000 0.00000 0.11867 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00218042 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30341 0.00003 0.00073 -0.00111 -0.00039 4.30302 R2 4.29338 0.00003 0.00034 -0.00046 -0.00012 4.29326 R3 3.22577 -0.00003 -0.00007 0.00004 -0.00003 3.22575 R4 4.38389 -0.00000 0.00000 -0.00045 -0.00044 4.38345 R5 4.41949 -0.00001 -0.00106 0.00175 0.00070 4.42019 R6 4.51120 -0.00000 -0.00104 0.00227 0.00123 4.51242 R7 4.45694 0.00001 -0.00023 0.00103 0.00080 4.45774 R8 4.37828 0.00000 0.00065 -0.00158 -0.00093 4.37735 R9 4.02413 -0.00001 -0.00075 0.00111 0.00036 4.02449 R10 3.78003 0.00003 0.00047 -0.00054 -0.00007 3.77996 R11 4.02177 -0.00004 -0.00078 0.00093 0.00014 4.02192 R12 2.73382 -0.00003 0.00000 -0.00022 -0.00022 2.73360 R13 2.71679 -0.00002 -0.00025 0.00052 0.00026 2.71705 R14 2.84449 -0.00001 0.00008 -0.00005 0.00003 2.84452 R15 2.71983 -0.00002 0.00005 -0.00009 -0.00004 2.71979 R16 2.83612 0.00001 0.00004 0.00004 0.00008 2.83620 R17 2.69957 -0.00004 -0.00012 -0.00005 -0.00017 2.69939 R18 2.83081 0.00001 0.00005 0.00003 0.00008 2.83088 R19 2.73052 -0.00002 -0.00003 0.00007 0.00004 2.73057 R20 2.83218 0.00001 0.00004 0.00004 0.00008 2.83227 R21 2.83556 0.00001 0.00010 0.00001 0.00010 2.83566 R22 2.07667 0.00000 -0.00003 0.00008 0.00005 2.07672 R23 2.08280 -0.00002 0.00002 -0.00010 -0.00008 2.08271 R24 2.08461 0.00000 -0.00002 -0.00000 -0.00002 2.08460 R25 2.07423 0.00001 0.00004 -0.00006 -0.00002 2.07421 R26 2.08377 0.00000 -0.00003 0.00003 0.00000 2.08377 R27 2.07892 0.00001 -0.00000 0.00002 0.00002 2.07893 R28 2.08337 0.00001 -0.00004 0.00010 0.00005 2.08342 R29 2.07567 0.00001 0.00002 -0.00001 0.00001 2.07567 R30 2.08398 -0.00000 -0.00001 -0.00002 -0.00003 2.08395 R31 2.07653 0.00002 0.00002 -0.00000 0.00002 2.07655 R32 2.08251 -0.00001 0.00001 -0.00004 -0.00003 2.08248 R33 2.08453 0.00000 -0.00003 0.00002 -0.00001 2.08452 R34 2.07680 0.00001 0.00005 -0.00008 -0.00003 2.07678 R35 2.07949 0.00001 0.00001 -0.00001 0.00000 2.07949 R36 2.08360 -0.00000 -0.00003 0.00001 -0.00002 2.08357 A1 1.59720 -0.00001 -0.00035 0.00047 0.00012 1.59732 A2 1.88683 0.00000 0.00001 0.00003 0.00004 1.88688 A3 1.71961 0.00001 0.00031 -0.00089 -0.00058 1.71903 A4 2.34115 -0.00000 0.00047 -0.00131 -0.00084 2.34031 A5 2.53616 0.00000 -0.00035 0.00109 0.00074 2.53690 A6 1.95397 0.00001 -0.00064 0.00197 0.00133 1.95530 A7 1.51544 0.00001 -0.00012 0.00050 0.00038 1.51582 A8 1.92112 -0.00000 0.00022 -0.00040 -0.00018 1.92094 A9 1.61622 0.00002 -0.00056 0.00184 0.00128 1.61750 A10 1.49623 0.00002 0.00016 -0.00017 -0.00001 1.49622 A11 1.99186 0.00002 0.00081 -0.00182 -0.00101 1.99086 A12 2.53190 0.00001 0.00033 -0.00058 -0.00025 2.53165 A13 2.21938 0.00002 -0.00088 0.00267 0.00179 2.22117 A14 2.51292 -0.00002 0.00009 -0.00047 -0.00037 2.51255 A15 2.02095 -0.00000 -0.00045 0.00121 0.00076 2.02171 A16 1.49242 -0.00000 -0.00022 0.00041 0.00019 1.49261 A17 1.52837 -0.00001 0.00049 -0.00163 -0.00114 1.52723 A18 2.10388 -0.00001 0.00075 -0.00244 -0.00168 2.10220 A19 1.03478 -0.00001 0.00011 -0.00024 -0.00013 1.03465 A20 1.04113 -0.00001 0.00002 -0.00009 -0.00007 1.04107 A21 1.03569 -0.00001 0.00018 -0.00043 -0.00025 1.03543 A22 1.05052 -0.00001 0.00001 0.00004 0.00004 1.05056 A23 1.03529 -0.00001 -0.00002 -0.00001 -0.00003 1.03527 A24 1.90109 0.00001 -0.00008 0.00007 -0.00001 1.90108 A25 1.73519 0.00001 -0.00014 0.00018 0.00004 1.73524 A26 1.75430 -0.00000 -0.00012 0.00021 0.00009 1.75439 A27 1.95376 0.00002 0.00020 -0.00019 0.00001 1.95377 A28 2.08825 -0.00000 0.00025 -0.00061 -0.00036 2.08790 A29 1.88622 0.00001 0.00000 0.00001 0.00001 1.88624 A30 2.21103 0.00000 0.00009 -0.00013 -0.00004 2.21099 A31 2.18532 -0.00001 -0.00009 0.00011 0.00002 2.18534 A32 2.19443 -0.00001 0.00029 -0.00035 -0.00006 2.19437 A33 1.87805 -0.00000 -0.00010 0.00018 0.00008 1.87813 A34 2.21067 0.00000 -0.00015 0.00013 -0.00002 2.21065 A35 2.18794 0.00000 0.00017 -0.00021 -0.00004 2.18791 A36 2.11916 -0.00000 -0.00007 0.00038 0.00031 2.11947 A37 1.89101 0.00001 0.00008 -0.00011 -0.00003 1.89097 A38 2.22306 -0.00000 -0.00022 0.00022 0.00000 2.22306 A39 2.16769 -0.00000 0.00014 -0.00010 0.00004 2.16773 A40 2.10461 -0.00000 0.00060 -0.00128 -0.00068 2.10393 A41 1.88952 0.00000 -0.00011 0.00024 0.00013 1.88965 A42 2.17294 0.00001 0.00053 -0.00074 -0.00020 2.17274 A43 2.22037 -0.00001 -0.00040 0.00044 0.00004 2.22041 A44 2.18226 -0.00001 -0.00007 0.00007 0.00000 2.18227 A45 1.87913 -0.00001 0.00013 -0.00031 -0.00019 1.87895 A46 2.20113 0.00001 -0.00003 0.00024 0.00020 2.20133 A47 2.19739 0.00000 -0.00002 -0.00009 -0.00011 2.19728 A48 1.94031 0.00001 -0.00007 0.00017 0.00010 1.94041 A49 1.94072 -0.00002 0.00013 -0.00037 -0.00025 1.94048 A50 1.92767 -0.00001 -0.00021 0.00020 -0.00001 1.92766 A51 1.87563 0.00002 0.00010 0.00009 0.00019 1.87582 A52 1.89241 0.00000 0.00010 -0.00013 -0.00003 1.89238 A53 1.88505 0.00000 -0.00004 0.00004 0.00000 1.88505 A54 1.94613 -0.00001 -0.00007 -0.00002 -0.00009 1.94604 A55 1.91166 -0.00000 0.00001 -0.00012 -0.00011 1.91155 A56 1.94425 0.00000 -0.00000 0.00004 0.00004 1.94429 A57 1.88855 0.00001 0.00005 0.00005 0.00010 1.88865 A58 1.88469 0.00000 -0.00004 0.00009 0.00005 1.88474 A59 1.88671 0.00000 0.00006 -0.00004 0.00003 1.88673 A60 1.92823 0.00001 -0.00003 0.00008 0.00005 1.92828 A61 1.95151 -0.00001 -0.00004 -0.00007 -0.00011 1.95140 A62 1.91901 -0.00000 -0.00004 -0.00001 -0.00006 1.91896 A63 1.89743 0.00000 -0.00006 0.00021 0.00015 1.89758 A64 1.87478 -0.00000 0.00021 -0.00032 -0.00011 1.87467 A65 1.89082 0.00000 -0.00002 0.00011 0.00009 1.89091 A66 1.94905 -0.00001 -0.00019 0.00018 -0.00001 1.94905 A67 1.92747 0.00000 0.00015 -0.00034 -0.00019 1.92728 A68 1.92243 0.00000 -0.00010 0.00014 0.00004 1.92246 A69 1.89618 0.00000 0.00004 0.00008 0.00012 1.89630 A70 1.88924 0.00000 0.00008 -0.00006 0.00002 1.88927 A71 1.87755 -0.00000 0.00003 -0.00000 0.00003 1.87758 A72 1.93963 -0.00000 -0.00018 0.00021 0.00003 1.93966 A73 1.94989 -0.00001 0.00007 -0.00023 -0.00015 1.94973 A74 1.90965 0.00000 0.00001 0.00002 0.00003 1.90968 A75 1.88861 0.00000 0.00003 -0.00008 -0.00004 1.88857 A76 1.88873 0.00000 0.00013 -0.00009 0.00004 1.88877 A77 1.88552 0.00000 -0.00005 0.00016 0.00011 1.88563 D1 -0.43452 0.00001 -0.00054 0.00046 -0.00008 -0.43460 D2 1.51512 -0.00000 -0.00044 0.00022 -0.00022 1.51489 D3 -2.05523 -0.00002 0.00006 -0.00144 -0.00138 -2.05661 D4 -1.92702 -0.00001 -0.00041 0.00018 -0.00023 -1.92725 D5 -2.86341 -0.00000 -0.00115 0.00199 0.00084 -2.86256 D6 -3.11347 -0.00001 -0.00011 -0.00091 -0.00102 -3.11449 D7 -2.65349 -0.00001 0.00032 -0.00219 -0.00187 -2.65536 D8 -0.11409 -0.00001 0.00022 0.00005 0.00027 -0.11381 D9 -2.03251 -0.00000 0.00031 -0.00011 0.00021 -2.03230 D10 1.60694 0.00000 0.00050 -0.00075 -0.00026 1.60668 D11 2.22735 -0.00001 0.00072 -0.00130 -0.00058 2.22677 D12 2.60751 -0.00000 0.00015 0.00033 0.00047 2.60799 D13 2.21951 0.00001 -0.00145 0.00461 0.00316 2.22267 D14 1.40725 -0.00000 -0.00018 0.00100 0.00082 1.40807 D15 0.84181 -0.00001 0.00076 -0.00247 -0.00171 0.84010 D16 -0.76253 -0.00000 0.00118 -0.00318 -0.00200 -0.76452 D17 -3.03660 -0.00002 0.00165 -0.00517 -0.00353 -3.04013 D18 -2.79886 -0.00001 -0.00011 0.00011 -0.00001 -2.79887 D19 2.77050 -0.00000 -0.00016 0.00033 0.00017 2.77067 D20 1.91602 -0.00001 0.00087 -0.00312 -0.00225 1.91377 D21 0.38084 -0.00001 0.00125 -0.00376 -0.00251 0.37833 D22 -1.54341 -0.00001 0.00098 -0.00335 -0.00238 -1.54579 D23 -2.76598 0.00000 -0.00019 0.00017 -0.00002 -2.76600 D24 2.78606 0.00000 -0.00011 0.00004 -0.00007 2.78599 D25 -2.49340 -0.00001 0.00140 -0.00447 -0.00307 -2.49646 D26 1.44656 -0.00001 0.00106 -0.00350 -0.00243 1.44413 D27 -0.47331 -0.00001 0.00086 -0.00310 -0.00224 -0.47555 D28 2.80765 -0.00000 -0.00017 0.00004 -0.00013 2.80752 D29 -2.73775 0.00000 -0.00032 0.00042 0.00010 -2.73765 D30 -1.28144 0.00001 0.00139 -0.00314 -0.00176 -1.28320 D31 2.75347 -0.00000 0.00307 -0.00759 -0.00452 2.74895 D32 0.61329 0.00001 0.00154 -0.00360 -0.00206 0.61123 D33 -2.80145 0.00001 0.00060 -0.00081 -0.00021 -2.80165 D34 2.74438 0.00001 0.00055 -0.00074 -0.00019 2.74419 D35 -0.22411 -0.00001 0.00094 -0.00291 -0.00197 -0.22608 D36 -1.78607 0.00000 0.00141 -0.00372 -0.00230 -1.78838 D37 1.68165 -0.00000 0.00099 -0.00293 -0.00194 1.67971 D38 -2.78406 -0.00000 0.00010 -0.00033 -0.00024 -2.78430 D39 2.77915 -0.00000 -0.00010 0.00004 -0.00005 2.77910 D40 0.87642 -0.00001 0.00056 -0.00066 -0.00010 0.87632 D41 -0.87092 0.00001 -0.00037 0.00064 0.00027 -0.87064 D42 0.64713 -0.00001 -0.00002 -0.00031 -0.00033 0.64680 D43 0.03838 0.00000 0.00002 0.00015 0.00016 0.03854 D44 3.06207 -0.00000 -0.00069 0.00108 0.00039 3.06246 D45 -3.13952 0.00001 0.00017 -0.00023 -0.00007 -3.13958 D46 -0.11582 0.00000 -0.00054 0.00070 0.00016 -0.11566 D47 -0.02514 -0.00000 0.00015 -0.00061 -0.00046 -0.02561 D48 -3.05891 -0.00000 -0.00053 0.00098 0.00045 -3.05846 D49 -3.13110 -0.00001 -0.00001 -0.00023 -0.00024 -3.13134 D50 0.11832 -0.00001 -0.00069 0.00136 0.00067 0.11899 D51 1.28332 -0.00000 0.00502 -0.00992 -0.00490 1.27843 D52 -0.80576 -0.00001 0.00485 -0.00989 -0.00504 -0.81080 D53 -2.89832 -0.00000 0.00496 -0.00984 -0.00488 -2.90320 D54 -0.28285 -0.00000 0.00534 -0.01054 -0.00520 -0.28806 D55 -2.37194 -0.00001 0.00518 -0.01052 -0.00535 -2.37729 D56 1.81869 -0.00000 0.00529 -0.01047 -0.00518 1.81351 D57 2.81649 0.00000 0.00552 -0.01099 -0.00547 2.81103 D58 0.72741 -0.00001 0.00535 -0.01097 -0.00561 0.72180 D59 -1.36515 0.00000 0.00546 -0.01091 -0.00545 -1.37060 D60 -0.03705 -0.00000 -0.00018 0.00038 0.00021 -0.03685 D61 -3.12266 -0.00001 -0.00025 0.00025 0.00001 -3.12266 D62 -3.06269 0.00000 0.00054 -0.00056 -0.00002 -3.06270 D63 0.13489 -0.00000 0.00047 -0.00069 -0.00022 0.13467 D64 -1.19199 0.00000 0.00271 -0.00509 -0.00237 -1.19436 D65 3.00134 0.00000 0.00269 -0.00506 -0.00237 2.99897 D66 0.91496 -0.00000 0.00261 -0.00496 -0.00235 0.91261 D67 0.41941 0.00000 0.00330 -0.00626 -0.00296 0.41646 D68 -1.67045 0.00000 0.00328 -0.00623 -0.00295 -1.67340 D69 2.52636 0.00000 0.00320 -0.00613 -0.00293 2.52343 D70 -2.86009 -0.00000 0.00246 -0.00514 -0.00268 -2.86278 D71 1.33323 -0.00000 0.00244 -0.00511 -0.00268 1.33056 D72 -0.75315 -0.00000 0.00235 -0.00501 -0.00266 -0.75581 D73 0.02167 -0.00000 0.00027 -0.00077 -0.00050 0.02117 D74 -3.09334 0.00000 -0.00053 0.00136 0.00083 -3.09252 D75 3.10947 0.00000 0.00032 -0.00063 -0.00031 3.10916 D76 -0.00554 0.00000 -0.00048 0.00150 0.00102 -0.00452 D77 0.67904 -0.00000 0.00458 -0.00936 -0.00478 0.67426 D78 -1.43673 -0.00000 0.00471 -0.00963 -0.00492 -1.44166 D79 2.74537 0.00000 0.00479 -0.00972 -0.00492 2.74044 D80 2.22268 -0.00000 0.00428 -0.00898 -0.00470 2.21798 D81 0.10691 -0.00000 0.00440 -0.00925 -0.00485 0.10206 D82 -1.99417 -0.00000 0.00449 -0.00934 -0.00485 -1.99902 D83 -0.85465 -0.00001 0.00420 -0.00913 -0.00493 -0.85958 D84 -2.97043 -0.00001 0.00433 -0.00940 -0.00507 -2.97550 D85 1.21167 -0.00001 0.00442 -0.00949 -0.00507 1.20660 D86 0.00225 0.00000 -0.00026 0.00085 0.00059 0.00284 D87 3.03631 0.00000 0.00042 -0.00071 -0.00029 3.03602 D88 3.11633 0.00000 0.00059 -0.00137 -0.00078 3.11555 D89 -0.13280 0.00000 0.00127 -0.00293 -0.00167 -0.13447 D90 1.30629 -0.00001 -0.00005 -0.00118 -0.00123 1.30506 D91 -0.80571 -0.00001 -0.00007 -0.00117 -0.00124 -0.80696 D92 -2.87711 -0.00001 -0.00014 -0.00104 -0.00118 -2.87829 D93 2.88494 -0.00000 0.00026 -0.00175 -0.00149 2.88345 D94 0.77294 -0.00001 0.00023 -0.00174 -0.00151 0.77143 D95 -1.29846 -0.00001 0.00016 -0.00161 -0.00144 -1.29990 D96 -0.22495 -0.00000 -0.00071 0.00079 0.00009 -0.22486 D97 -2.33695 -0.00001 -0.00073 0.00081 0.00007 -2.33688 D98 1.87484 -0.00001 -0.00080 0.00094 0.00014 1.87498 D99 1.19362 -0.00000 0.00241 -0.00262 -0.00021 1.19341 D100 -0.91772 0.00000 0.00244 -0.00251 -0.00007 -0.91779 D101 -3.00487 0.00000 0.00246 -0.00259 -0.00013 -3.00499 D102 -0.42281 -0.00000 0.00273 -0.00322 -0.00049 -0.42330 D103 -2.53415 0.00000 0.00276 -0.00311 -0.00035 -2.53450 D104 1.66189 0.00000 0.00278 -0.00319 -0.00041 1.66148 D105 2.84572 -0.00000 0.00192 -0.00134 0.00058 2.84630 D106 0.73438 0.00000 0.00195 -0.00123 0.00072 0.73510 D107 -1.35276 0.00000 0.00197 -0.00131 0.00066 -1.35210 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.009191 0.001800 NO RMS Displacement 0.002180 0.001200 NO Predicted change in Energy=-3.773706D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.069277 -1.976225 10.736378 2 16 0 1.996469 0.070202 10.365617 3 16 0 4.008643 0.053396 11.063012 4 16 0 4.653160 -1.612729 10.163180 5 16 0 3.110903 -2.972578 10.712673 6 8 0 0.429335 -1.989991 12.318816 7 6 0 0.637794 -2.561022 8.533545 8 6 0 0.390552 -3.731317 9.347062 9 6 0 -0.736094 -3.442233 10.194728 10 6 0 -1.150812 -2.097693 9.948329 11 6 0 -0.301050 -1.542846 8.919768 12 6 0 1.715932 -2.398815 7.495710 13 6 0 1.067072 -5.065623 9.226630 14 6 0 -1.351660 -4.337757 11.225860 15 6 0 -2.258393 -1.403332 10.681436 16 6 0 -0.469372 -0.201603 8.268277 17 1 0 2.495532 -3.164873 7.610056 18 1 0 2.204398 -1.414402 7.579433 19 1 0 1.290343 -2.483137 6.481490 20 1 0 2.051660 -4.975873 8.749863 21 1 0 0.446780 -5.739177 8.612239 22 1 0 1.208118 -5.534532 10.211772 23 1 0 -1.419754 -3.818937 12.196269 24 1 0 -0.774329 -5.262487 11.360196 25 1 0 -2.377008 -4.609522 10.924323 26 1 0 -2.233905 -0.316823 10.518977 27 1 0 -2.185709 -1.599611 11.763379 28 1 0 -3.236363 -1.781782 10.339181 29 1 0 0.450639 0.106444 7.752090 30 1 0 -0.729714 0.577057 9.000967 31 1 0 -1.280945 -0.254978 7.523843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.277062 0.000000 3 S 3.586910 2.129668 0.000000 4 S 3.647589 3.151388 2.000269 0.000000 5 S 2.271897 3.258976 3.175720 2.128307 0.000000 6 O 1.706993 3.242729 4.308586 4.757078 3.276580 7 C 2.319620 3.482215 4.959436 4.436004 3.321784 8 C 2.339062 4.250643 5.509911 4.829523 3.137019 9 C 2.387871 4.453459 5.957001 5.691409 3.910016 10 C 2.358934 3.844382 5.699971 5.828160 4.417223 11 C 2.316395 3.157688 5.070989 5.108342 4.110969 12 C 3.331468 3.796197 4.898521 4.044829 3.553027 13 C 3.438564 5.342075 6.183000 5.065533 3.281220 14 C 3.417216 5.601793 6.931204 6.679292 4.694842 15 C 3.377072 4.513856 6.445417 6.934119 5.594001 16 C 3.407088 3.248551 5.284713 5.641123 5.145070 17 H 3.636066 4.278772 4.956780 3.685506 3.168894 18 H 3.401536 3.163874 4.188682 3.565322 3.614811 19 H 4.290676 4.701552 5.900296 5.061718 4.632159 20 H 3.729505 5.298734 5.871456 4.480626 2.997968 21 H 4.365693 6.262967 7.228213 6.093162 4.377607 22 H 3.599449 5.661997 6.308129 5.220270 3.230341 23 H 3.423761 5.490652 6.763632 6.773558 4.841924 24 H 3.819365 6.091312 7.157077 6.649152 4.556094 25 H 4.341251 6.429562 7.908134 7.680064 5.730755 26 H 3.702957 4.250809 6.277136 7.016953 5.971392 27 H 3.433876 4.715149 6.449259 7.023599 5.571636 28 H 4.328292 5.550952 7.508789 7.893296 6.468792 29 H 3.691369 3.036680 4.860495 5.141021 5.032141 30 H 3.573132 3.090509 5.194061 5.926317 5.502744 31 H 4.336660 4.350042 6.371856 6.634998 6.069788 6 7 8 9 10 6 O 0.000000 7 C 3.833771 0.000000 8 C 3.444567 1.446558 0.000000 9 C 2.824709 2.328869 1.439249 0.000000 10 C 2.850907 2.327101 2.325092 1.428457 0.000000 11 C 3.505271 1.437803 2.334587 2.328617 1.444953 12 C 5.008475 1.505256 2.638124 3.792869 3.784738 13 C 4.407701 2.633946 1.500852 2.612282 3.774714 14 C 3.143008 3.789891 2.633051 1.498038 2.586564 15 C 3.201416 3.787028 3.770541 2.590636 1.498772 16 C 4.518061 2.619741 3.789740 3.779423 2.623375 17 H 5.274650 2.160708 2.787290 4.147392 4.461190 18 H 5.093515 2.163172 3.432585 4.427003 4.163651 19 H 5.921055 2.154719 3.252549 4.337562 4.257555 20 H 4.927966 2.806656 2.159825 3.494461 4.469460 21 H 5.272135 3.184862 2.138838 3.029755 4.194978 22 H 4.196416 3.461716 2.160492 2.856216 4.176819 23 H 2.603688 4.385362 3.376813 2.148363 2.843983 24 H 3.616211 4.157158 2.784625 2.161736 3.485832 25 H 4.084375 4.359037 3.304298 2.141839 2.960643 26 H 3.623777 4.150304 4.463175 3.480914 2.161071 27 H 2.701734 4.396397 4.125516 2.820870 2.147907 28 H 4.171288 4.344724 4.235504 3.004881 2.145247 29 H 5.024986 2.785870 4.156435 4.468548 3.499476 30 H 4.352155 3.454866 4.465071 4.192827 2.868642 31 H 5.378391 3.165264 4.266493 4.193934 3.048060 11 12 13 14 15 11 C 0.000000 12 C 2.613205 0.000000 13 C 3.791553 3.244837 0.000000 14 C 3.772714 5.204195 3.221331 0.000000 15 C 2.637069 5.189904 5.156312 3.119201 0.000000 16 C 1.500569 3.193769 5.190163 5.160766 3.235442 17 H 3.488149 1.098952 2.875180 5.408381 5.927580 18 H 2.844338 1.102124 4.163914 5.872647 5.434983 19 H 3.059718 1.103121 3.775563 5.738366 5.603485 20 H 4.165307 2.885627 1.097622 4.256799 5.922042 21 H 4.273525 3.743714 1.102685 3.468340 5.513536 22 H 4.458746 4.179425 1.100125 3.002184 5.413326 23 H 4.143374 5.826193 4.069064 1.102499 2.972067 24 H 4.473858 5.416297 2.825176 1.098400 4.190016 25 H 4.210979 5.778821 3.866766 1.102778 3.217564 26 H 2.792227 5.392222 5.926020 4.176835 1.098860 27 H 3.411933 5.837340 5.387849 2.912389 1.102002 28 H 3.269233 5.743804 5.526385 3.297167 1.103081 29 H 2.156077 2.818337 5.413366 5.921679 4.266069 30 H 2.164333 4.135553 5.926145 5.430687 3.013764 31 H 2.137149 3.684848 5.617381 5.511717 3.499217 16 17 18 19 20 16 C 0.000000 17 H 4.243216 0.000000 18 H 3.015698 1.774780 0.000000 19 H 3.390369 1.786310 1.784144 0.000000 20 H 5.420441 2.185384 3.751974 3.455264 0.000000 21 H 5.623377 3.439301 4.781169 3.981643 1.782474 22 H 5.918723 3.747218 4.989714 4.820039 1.777875 23 H 5.423786 6.065526 6.342825 6.464339 5.026622 24 H 5.938477 5.399585 6.162364 5.982426 3.857745 25 H 5.488480 6.067373 6.510481 6.140826 4.947281 26 H 2.862255 6.240255 5.435451 5.780531 6.572867 27 H 4.137146 6.450903 6.067350 6.384505 6.199655 28 H 3.800243 6.497359 6.111714 5.988718 6.378976 29 H 1.098982 3.860476 2.327757 3.004240 5.421141 30 H 1.100420 5.132142 3.820429 4.448953 6.215636 31 H 1.102579 4.768302 3.673550 3.558471 5.907304 21 22 23 24 25 21 H 0.000000 22 H 1.783262 0.000000 23 H 4.473985 3.713113 0.000000 24 H 3.044604 2.307159 1.788694 0.000000 25 H 3.820423 3.770478 1.777416 1.784637 0.000000 26 H 6.342211 6.258305 3.967486 5.224711 4.314168 27 H 5.830582 5.423021 2.387360 3.946037 3.130523 28 H 5.675283 5.818314 3.301339 4.383992 3.012805 29 H 5.908566 6.200357 6.217532 6.583646 6.348148 30 H 6.436618 6.524781 5.478218 6.298271 5.771783 31 H 5.852015 6.426048 5.878149 6.328461 5.632644 26 27 28 29 30 26 H 0.000000 27 H 1.787848 0.000000 28 H 1.784195 1.779156 0.000000 29 H 3.878350 5.094251 4.883894 0.000000 30 H 2.316456 3.806406 3.692997 1.781686 0.000000 31 H 3.143690 4.538756 3.752455 1.783565 1.782704 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.168754 -0.108456 -0.453400 2 16 0 1.414683 -1.621643 0.169501 3 16 0 3.326741 -0.913046 -0.444836 4 16 0 3.242466 0.942337 0.297813 5 16 0 1.355166 1.576532 -0.454243 6 8 0 -0.645709 -0.467405 -2.052617 7 6 0 -0.952388 0.455303 1.655801 8 6 0 -1.549578 1.375927 0.713280 9 6 0 -2.422501 0.617008 -0.143157 10 6 0 -2.331292 -0.759367 0.228005 11 6 0 -1.418491 -0.868353 1.342818 12 6 0 0.026969 0.795127 2.747210 13 6 0 -1.422485 2.871380 0.718116 14 6 0 -3.243336 1.127980 -1.287385 15 6 0 -3.046287 -1.875972 -0.470774 16 6 0 -1.131165 -2.115699 2.125940 17 1 0 0.476535 1.784430 2.583302 18 1 0 0.848077 0.061109 2.788166 19 1 0 -0.476136 0.799092 3.728916 20 1 0 -0.513505 3.196169 1.240649 21 1 0 -2.292095 3.313463 1.232176 22 1 0 -1.388755 3.274674 -0.304865 23 1 0 -3.041340 0.541895 -2.199090 24 1 0 -3.038044 2.186648 -1.496094 25 1 0 -4.316631 1.021364 -1.057620 26 1 0 -2.636491 -2.856966 -0.192901 27 1 0 -2.968245 -1.758193 -1.563681 28 1 0 -4.118022 -1.862920 -0.210004 29 1 0 -0.204776 -2.013395 2.708263 30 1 0 -1.029994 -2.993709 1.470360 31 1 0 -1.959947 -2.307102 2.827485 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5161520 0.2806940 0.2594328 Standard basis: def2TZVPP (5D, 7F) There are 884 symmetry adapted cartesian basis functions of A symmetry. There are 775 symmetry adapted basis functions of A symmetry. 775 basis functions, 1192 primitive gaussians, 884 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1962.1505904033 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36733 LenP2D= 76719. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 775 RedAO= T EigKep= 5.94D-06 NBF= 775 NBsUse= 775 1.00D-06 EigRej= -1.00D+00 NBFU= 775 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000644 0.000142 0.000191 Ang= -0.08 deg. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 18376875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 893. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2395 1080. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 890. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 370 15. Error on total polarization charges = 0.01886 SCF Done: E(RMN15L) = -2135.88516877 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36733 LenP2D= 76719. LDataN: DoStor=T MaxTD1=10 Len= 848 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 -0.000058952 -0.000078140 -0.000016623 2 16 0.000070054 0.000029828 0.000040604 3 16 -0.000069794 0.000027736 0.000049032 4 16 -0.000017989 -0.000073017 0.000045098 5 16 0.000054763 0.000020301 0.000031203 6 8 -0.000032507 0.000015446 -0.000016396 7 6 0.000028521 0.000013532 0.000038674 8 6 0.000008758 0.000023232 -0.000022979 9 6 0.000018332 0.000035786 -0.000013642 10 6 0.000008048 -0.000017947 0.000060954 11 6 -0.000048136 -0.000024758 -0.000020910 12 6 0.000020440 0.000009931 0.000036466 13 6 -0.000026317 0.000012998 -0.000001443 14 6 -0.000010210 0.000001964 -0.000039192 15 6 0.000000181 -0.000013434 -0.000071868 16 6 0.000016255 -0.000009806 0.000023975 17 1 0.000024176 0.000001796 0.000022729 18 1 0.000004550 -0.000009635 0.000016406 19 1 0.000031482 -0.000000877 -0.000003454 20 1 0.000026730 0.000004889 0.000010231 21 1 0.000010408 0.000002366 -0.000010225 22 1 -0.000009866 -0.000010521 0.000007139 23 1 -0.000032811 -0.000004150 -0.000016206 24 1 -0.000021558 -0.000007868 -0.000017935 25 1 -0.000021547 -0.000001114 -0.000036445 26 1 -0.000003440 0.000010878 -0.000014396 27 1 -0.000029469 -0.000011014 -0.000019755 28 1 -0.000011172 0.000012366 -0.000049095 29 1 0.000033866 0.000013113 -0.000001858 30 1 0.000010587 0.000009142 -0.000000210 31 1 0.000026617 0.000016979 -0.000009878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078140 RMS 0.000028841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044396 RMS 0.000009912 Search for a local minimum. Step number 26 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 DE= 2.79D-06 DEPred=-3.77D-07 R=-7.40D+00 Trust test=-7.40D+00 RLast= 2.61D-02 DXMaxT set to 2.60D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 -1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00047 0.00122 0.00194 0.00342 0.00643 Eigenvalues --- 0.00733 0.00884 0.01952 0.02063 0.02609 Eigenvalues --- 0.02737 0.02864 0.03635 0.04024 0.04283 Eigenvalues --- 0.04676 0.04750 0.05233 0.05286 0.05707 Eigenvalues --- 0.05736 0.05771 0.05810 0.05844 0.05894 Eigenvalues --- 0.05932 0.05969 0.05997 0.06024 0.06072 Eigenvalues --- 0.06399 0.07907 0.08619 0.09043 0.09643 Eigenvalues --- 0.12553 0.14006 0.15238 0.15940 0.15971 Eigenvalues --- 0.15994 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16015 0.16029 0.16037 0.16154 0.16210 Eigenvalues --- 0.16271 0.16988 0.17002 0.18168 0.21958 Eigenvalues --- 0.22341 0.22593 0.23172 0.23317 0.25035 Eigenvalues --- 0.30779 0.32038 0.32306 0.32653 0.32961 Eigenvalues --- 0.33235 0.33556 0.35018 0.36088 0.37952 Eigenvalues --- 0.38494 0.43511 0.51718 0.57312 0.57462 Eigenvalues --- 0.57572 0.57655 0.57679 0.57713 0.57753 Eigenvalues --- 0.57777 0.57845 0.57924 0.57950 0.58013 Eigenvalues --- 0.58228 0.58507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.88534284D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38453 0.00000 0.00000 0.57136 0.04412 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00231254 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30302 0.00004 0.00078 0.00000 0.00078 4.30381 R2 4.29326 0.00004 0.00057 0.00000 0.00057 4.29384 R3 3.22575 -0.00002 -0.00007 0.00000 -0.00007 3.22568 R4 4.38345 -0.00001 -0.00014 0.00000 -0.00014 4.38331 R5 4.42019 -0.00001 -0.00078 0.00000 -0.00078 4.41940 R6 4.51242 -0.00001 -0.00121 0.00000 -0.00121 4.51121 R7 4.45774 0.00001 -0.00039 0.00000 -0.00039 4.45735 R8 4.37735 -0.00000 0.00038 0.00000 0.00038 4.37773 R9 4.02449 -0.00004 -0.00088 0.00000 -0.00088 4.02360 R10 3.77996 0.00004 0.00047 0.00000 0.00047 3.78043 R11 4.02192 -0.00004 -0.00073 0.00000 -0.00073 4.02119 R12 2.73360 -0.00003 -0.00010 0.00000 -0.00010 2.73350 R13 2.71705 0.00000 -0.00009 0.00000 -0.00009 2.71697 R14 2.84452 -0.00002 -0.00002 0.00000 -0.00002 2.84451 R15 2.71979 -0.00001 -0.00001 0.00000 -0.00001 2.71978 R16 2.83620 -0.00001 -0.00005 0.00000 -0.00005 2.83615 R17 2.69939 -0.00002 -0.00011 0.00000 -0.00011 2.69929 R18 2.83088 -0.00001 -0.00004 0.00000 -0.00004 2.83084 R19 2.73057 -0.00002 -0.00011 0.00000 -0.00011 2.73046 R20 2.83227 -0.00002 -0.00019 0.00000 -0.00019 2.83208 R21 2.83566 -0.00000 0.00002 0.00000 0.00002 2.83568 R22 2.07672 0.00000 -0.00003 0.00000 -0.00003 2.07669 R23 2.08271 -0.00002 0.00000 0.00000 0.00000 2.08271 R24 2.08460 0.00002 0.00007 0.00000 0.00007 2.08466 R25 2.07421 0.00002 0.00008 0.00000 0.00008 2.07428 R26 2.08377 0.00000 -0.00000 0.00000 -0.00000 2.08377 R27 2.07893 0.00001 0.00007 0.00000 0.00007 2.07901 R28 2.08342 0.00001 0.00002 0.00000 0.00002 2.08344 R29 2.07567 0.00000 0.00006 0.00000 0.00006 2.07573 R30 2.08395 0.00001 0.00007 0.00000 0.00007 2.08402 R31 2.07655 0.00001 0.00000 0.00000 0.00000 2.07655 R32 2.08248 0.00001 0.00013 0.00000 0.00013 2.08261 R33 2.08452 0.00000 0.00001 0.00000 0.00001 2.08453 R34 2.07678 0.00002 0.00014 0.00000 0.00014 2.07691 R35 2.07949 0.00001 0.00005 0.00000 0.00005 2.07954 R36 2.08357 -0.00000 0.00002 0.00000 0.00002 2.08359 A1 1.59732 -0.00001 -0.00023 0.00000 -0.00023 1.59709 A2 1.88688 -0.00001 -0.00055 0.00000 -0.00055 1.88632 A3 1.71903 0.00001 0.00048 0.00000 0.00048 1.71950 A4 2.34031 -0.00000 0.00056 0.00000 0.00056 2.34087 A5 2.53690 0.00001 0.00004 0.00000 0.00004 2.53694 A6 1.95530 0.00001 -0.00025 0.00000 -0.00025 1.95506 A7 1.51582 0.00001 0.00019 0.00000 0.00019 1.51600 A8 1.92094 0.00000 0.00046 0.00000 0.00046 1.92140 A9 1.61750 0.00001 -0.00055 0.00000 -0.00055 1.61695 A10 1.49622 0.00001 -0.00007 0.00000 -0.00008 1.49615 A11 1.99086 0.00001 0.00039 0.00000 0.00039 1.99125 A12 2.53165 0.00001 0.00010 0.00000 0.00010 2.53175 A13 2.22117 0.00001 -0.00071 0.00000 -0.00071 2.22046 A14 2.51255 -0.00000 0.00022 0.00000 0.00022 2.51277 A15 2.02171 0.00001 0.00001 0.00000 0.00001 2.02173 A16 1.49261 0.00000 0.00003 0.00000 0.00003 1.49263 A17 1.52723 -0.00001 0.00028 0.00000 0.00028 1.52752 A18 2.10220 -0.00001 0.00038 0.00000 0.00038 2.10258 A19 1.03465 -0.00001 0.00012 0.00000 0.00012 1.03476 A20 1.04107 -0.00000 0.00007 0.00000 0.00007 1.04114 A21 1.03543 -0.00000 0.00018 0.00000 0.00018 1.03561 A22 1.05056 -0.00000 0.00001 0.00000 0.00001 1.05057 A23 1.03527 -0.00001 0.00002 0.00000 0.00002 1.03529 A24 1.90108 0.00000 0.00007 0.00000 0.00007 1.90115 A25 1.73524 0.00001 -0.00013 0.00000 -0.00013 1.73510 A26 1.75439 -0.00000 -0.00008 0.00000 -0.00008 1.75431 A27 1.95377 0.00001 -0.00009 0.00000 -0.00009 1.95367 A28 2.08790 0.00000 0.00058 0.00000 0.00058 2.08848 A29 1.88624 0.00000 -0.00000 0.00000 -0.00000 1.88623 A30 2.21099 -0.00001 -0.00008 0.00000 -0.00008 2.21091 A31 2.18534 0.00001 0.00010 0.00000 0.00010 2.18544 A32 2.19437 -0.00000 0.00027 0.00000 0.00027 2.19464 A33 1.87813 -0.00000 -0.00009 0.00000 -0.00009 1.87804 A34 2.21065 0.00000 0.00021 0.00000 0.00021 2.21086 A35 2.18791 0.00000 -0.00017 0.00000 -0.00017 2.18774 A36 2.11947 0.00000 -0.00003 0.00000 -0.00003 2.11943 A37 1.89097 0.00001 0.00012 0.00000 0.00012 1.89109 A38 2.22306 0.00000 0.00002 0.00000 0.00002 2.22308 A39 2.16773 -0.00001 -0.00012 0.00000 -0.00012 2.16761 A40 2.10393 0.00001 0.00149 0.00000 0.00149 2.10542 A41 1.88965 -0.00000 -0.00013 0.00000 -0.00013 1.88952 A42 2.17274 0.00001 0.00023 0.00000 0.00023 2.17297 A43 2.22041 -0.00001 -0.00005 0.00000 -0.00005 2.22036 A44 2.18227 -0.00001 -0.00047 0.00000 -0.00047 2.18180 A45 1.87895 -0.00000 0.00010 0.00000 0.00010 1.87905 A46 2.20133 0.00000 -0.00026 0.00000 -0.00026 2.20107 A47 2.19728 -0.00000 0.00027 0.00000 0.00027 2.19756 A48 1.94041 0.00000 -0.00017 0.00000 -0.00017 1.94024 A49 1.94048 -0.00000 0.00052 0.00000 0.00052 1.94100 A50 1.92766 0.00000 -0.00018 0.00000 -0.00018 1.92748 A51 1.87582 0.00000 -0.00009 0.00000 -0.00009 1.87573 A52 1.89238 -0.00000 -0.00002 0.00000 -0.00002 1.89237 A53 1.88505 -0.00000 -0.00009 0.00000 -0.00009 1.88497 A54 1.94604 -0.00000 0.00009 0.00000 0.00009 1.94613 A55 1.91155 0.00000 0.00007 0.00000 0.00007 1.91162 A56 1.94429 0.00000 -0.00008 0.00000 -0.00008 1.94421 A57 1.88865 0.00000 0.00006 0.00000 0.00006 1.88871 A58 1.88474 -0.00000 -0.00019 0.00000 -0.00019 1.88455 A59 1.88673 -0.00000 0.00004 0.00000 0.00004 1.88678 A60 1.92828 0.00000 -0.00008 0.00000 -0.00008 1.92820 A61 1.95140 0.00000 0.00015 0.00000 0.00015 1.95154 A62 1.91896 -0.00000 0.00000 0.00000 0.00000 1.91896 A63 1.89758 -0.00000 -0.00002 0.00000 -0.00002 1.89755 A64 1.87467 -0.00000 0.00010 0.00000 0.00010 1.87477 A65 1.89091 -0.00000 -0.00015 0.00000 -0.00015 1.89076 A66 1.94905 0.00000 0.00008 0.00000 0.00008 1.94912 A67 1.92728 0.00000 0.00024 0.00000 0.00024 1.92752 A68 1.92246 -0.00000 -0.00037 0.00000 -0.00037 1.92210 A69 1.89630 -0.00000 0.00011 0.00000 0.00011 1.89641 A70 1.88927 -0.00000 0.00014 0.00000 0.00014 1.88940 A71 1.87758 0.00000 -0.00020 0.00000 -0.00020 1.87738 A72 1.93966 0.00001 -0.00019 0.00000 -0.00019 1.93948 A73 1.94973 -0.00000 0.00007 0.00000 0.00007 1.94980 A74 1.90968 0.00001 0.00021 0.00000 0.00021 1.90989 A75 1.88857 -0.00000 -0.00005 0.00000 -0.00005 1.88852 A76 1.88877 -0.00001 0.00001 0.00000 0.00001 1.88878 A77 1.88563 -0.00001 -0.00005 0.00000 -0.00005 1.88558 D1 -0.43460 0.00000 0.00027 0.00000 0.00027 -0.43433 D2 1.51489 -0.00000 0.00058 0.00000 0.00058 1.51548 D3 -2.05661 -0.00001 0.00085 0.00000 0.00085 -2.05576 D4 -1.92725 0.00000 0.00063 0.00000 0.00063 -1.92662 D5 -2.86256 0.00000 -0.00024 0.00000 -0.00024 -2.86280 D6 -3.11449 -0.00001 0.00058 0.00000 0.00058 -3.11391 D7 -2.65536 -0.00001 0.00098 0.00000 0.00098 -2.65438 D8 -0.11381 -0.00001 -0.00071 0.00000 -0.00071 -0.11453 D9 -2.03230 0.00001 -0.00009 0.00000 -0.00009 -2.03240 D10 1.60668 -0.00000 -0.00027 0.00000 -0.00027 1.60642 D11 2.22677 -0.00001 -0.00013 0.00000 -0.00013 2.22665 D12 2.60799 -0.00000 -0.00050 0.00000 -0.00050 2.60749 D13 2.22267 0.00000 -0.00160 0.00000 -0.00160 2.22107 D14 1.40807 -0.00000 -0.00064 0.00000 -0.00064 1.40743 D15 0.84010 -0.00000 0.00057 0.00000 0.00057 0.84067 D16 -0.76452 0.00001 0.00087 0.00000 0.00087 -0.76366 D17 -3.04013 -0.00001 0.00066 0.00000 0.00066 -3.03947 D18 -2.79887 0.00000 0.00008 0.00000 0.00008 -2.79879 D19 2.77067 0.00001 0.00001 0.00000 0.00001 2.77068 D20 1.91377 -0.00001 0.00081 0.00000 0.00081 1.91458 D21 0.37833 -0.00000 0.00127 0.00000 0.00127 0.37960 D22 -1.54579 -0.00001 0.00080 0.00000 0.00080 -1.54499 D23 -2.76600 0.00000 0.00029 0.00000 0.00029 -2.76571 D24 2.78599 0.00001 0.00035 0.00000 0.00035 2.78634 D25 -2.49646 -0.00001 0.00143 0.00000 0.00143 -2.49503 D26 1.44413 -0.00001 0.00101 0.00000 0.00101 1.44514 D27 -0.47555 -0.00001 0.00047 0.00000 0.00047 -0.47509 D28 2.80752 0.00000 0.00008 0.00000 0.00008 2.80761 D29 -2.73765 0.00001 0.00001 0.00000 0.00001 -2.73764 D30 -1.28320 0.00001 0.00096 0.00000 0.00096 -1.28223 D31 2.74895 -0.00000 0.00190 0.00000 0.00190 2.75085 D32 0.61123 -0.00000 0.00046 0.00000 0.00046 0.61168 D33 -2.80165 0.00001 0.00019 0.00000 0.00019 -2.80146 D34 2.74419 0.00001 0.00019 0.00000 0.00019 2.74438 D35 -0.22608 -0.00001 0.00104 0.00000 0.00104 -0.22504 D36 -1.78838 -0.00000 0.00114 0.00000 0.00114 -1.78723 D37 1.67971 -0.00001 0.00056 0.00000 0.00056 1.68027 D38 -2.78430 0.00000 0.00042 0.00000 0.00042 -2.78388 D39 2.77910 0.00000 0.00025 0.00000 0.00025 2.77935 D40 0.87632 -0.00001 0.00006 0.00000 0.00006 0.87638 D41 -0.87064 0.00000 -0.00060 0.00000 -0.00060 -0.87124 D42 0.64680 -0.00001 0.00076 0.00000 0.00076 0.64756 D43 0.03854 0.00000 -0.00022 0.00000 -0.00022 0.03832 D44 3.06246 -0.00000 -0.00059 0.00000 -0.00059 3.06187 D45 -3.13958 0.00001 0.00044 0.00000 0.00044 -3.13914 D46 -0.11566 0.00000 0.00007 0.00000 0.00007 -0.11559 D47 -0.02561 -0.00000 0.00025 0.00000 0.00025 -0.02536 D48 -3.05846 -0.00001 -0.00089 0.00000 -0.00089 -3.05935 D49 -3.13134 -0.00001 -0.00040 0.00000 -0.00040 -3.13174 D50 0.11899 -0.00001 -0.00154 0.00000 -0.00154 0.11745 D51 1.27843 -0.00000 0.00584 0.00000 0.00584 1.28426 D52 -0.81080 -0.00001 0.00571 0.00000 0.00571 -0.80510 D53 -2.90320 -0.00001 0.00559 0.00000 0.00559 -2.89761 D54 -0.28806 -0.00001 0.00579 0.00000 0.00579 -0.28227 D55 -2.37729 -0.00001 0.00566 0.00000 0.00566 -2.37163 D56 1.81351 -0.00001 0.00554 0.00000 0.00554 1.81904 D57 2.81103 0.00000 0.00656 0.00000 0.00656 2.81758 D58 0.72180 -0.00000 0.00642 0.00000 0.00642 0.72822 D59 -1.37060 0.00000 0.00631 0.00000 0.00631 -1.36429 D60 -0.03685 -0.00000 0.00010 0.00000 0.00010 -0.03675 D61 -3.12266 -0.00001 -0.00017 0.00000 -0.00017 -3.12283 D62 -3.06270 0.00000 0.00044 0.00000 0.00044 -3.06227 D63 0.13467 -0.00000 0.00016 0.00000 0.00016 0.13483 D64 -1.19436 0.00000 0.00113 0.00000 0.00113 -1.19323 D65 2.99897 0.00000 0.00095 0.00000 0.00095 2.99992 D66 0.91261 -0.00000 0.00090 0.00000 0.00090 0.91351 D67 0.41646 0.00001 0.00180 0.00000 0.00180 0.41826 D68 -1.67340 0.00001 0.00162 0.00000 0.00162 -1.67178 D69 2.52343 0.00000 0.00157 0.00000 0.00157 2.52499 D70 -2.86278 0.00000 0.00138 0.00000 0.00138 -2.86140 D71 1.33056 0.00000 0.00119 0.00000 0.00119 1.33175 D72 -0.75581 0.00000 0.00114 0.00000 0.00114 -0.75466 D73 0.02117 -0.00000 0.00005 0.00000 0.00005 0.02122 D74 -3.09252 -0.00001 -0.00177 0.00000 -0.00177 -3.09429 D75 3.10916 0.00000 0.00032 0.00000 0.00032 3.10949 D76 -0.00452 -0.00001 -0.00150 0.00000 -0.00150 -0.00602 D77 0.67426 0.00000 0.00570 0.00000 0.00570 0.67996 D78 -1.44166 0.00000 0.00569 0.00000 0.00569 -1.43597 D79 2.74044 0.00000 0.00578 0.00000 0.00578 2.74622 D80 2.21798 0.00000 0.00580 0.00000 0.00580 2.22378 D81 0.10206 0.00000 0.00578 0.00000 0.00578 0.10785 D82 -1.99902 0.00000 0.00587 0.00000 0.00587 -1.99315 D83 -0.85958 -0.00000 0.00547 0.00000 0.00547 -0.85411 D84 -2.97550 -0.00001 0.00546 0.00000 0.00546 -2.97004 D85 1.20660 -0.00000 0.00555 0.00000 0.00555 1.21215 D86 0.00284 0.00000 -0.00019 0.00000 -0.00019 0.00266 D87 3.03602 0.00001 0.00091 0.00000 0.00091 3.03693 D88 3.11555 0.00001 0.00171 0.00000 0.00171 3.11725 D89 -0.13447 0.00002 0.00280 0.00000 0.00280 -0.13167 D90 1.30506 -0.00001 0.00449 0.00000 0.00449 1.30955 D91 -0.80696 -0.00001 0.00414 0.00000 0.00414 -0.80282 D92 -2.87829 -0.00001 0.00447 0.00000 0.00447 -2.87382 D93 2.88345 0.00000 0.00521 0.00000 0.00521 2.88866 D94 0.77143 0.00000 0.00486 0.00000 0.00486 0.77629 D95 -1.29990 -0.00000 0.00518 0.00000 0.00518 -1.29471 D96 -0.22486 -0.00001 0.00304 0.00000 0.00304 -0.22182 D97 -2.33688 -0.00001 0.00268 0.00000 0.00268 -2.33419 D98 1.87498 -0.00001 0.00301 0.00000 0.00301 1.87799 D99 1.19341 -0.00000 0.00066 0.00000 0.00066 1.19407 D100 -0.91779 -0.00000 0.00081 0.00000 0.00081 -0.91698 D101 -3.00499 -0.00000 0.00069 0.00000 0.00069 -3.00430 D102 -0.42330 0.00000 0.00145 0.00000 0.00145 -0.42185 D103 -2.53450 0.00001 0.00160 0.00000 0.00160 -2.53290 D104 1.66148 0.00001 0.00148 0.00000 0.00148 1.66296 D105 2.84630 -0.00000 0.00013 0.00000 0.00013 2.84643 D106 0.73510 0.00000 0.00027 0.00000 0.00027 0.73537 D107 -1.35210 0.00000 0.00016 0.00000 0.00016 -1.35194 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.010626 0.001800 NO RMS Displacement 0.002313 0.001200 NO Predicted change in Energy=-9.996624D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.069488 -1.976691 10.736750 2 16 0 1.996253 0.070663 10.367503 3 16 0 4.008496 0.053568 11.063260 4 16 0 4.652604 -1.611627 10.160867 5 16 0 3.111809 -2.972260 10.711032 6 8 0 0.430142 -1.991082 12.319382 7 6 0 0.637896 -2.560915 8.533862 8 6 0 0.390777 -3.731180 9.347364 9 6 0 -0.735680 -3.441950 10.195226 10 6 0 -1.150488 -2.097484 9.948902 11 6 0 -0.300979 -1.542840 8.920102 12 6 0 1.715520 -2.399026 7.495454 13 6 0 1.066699 -5.065737 9.226704 14 6 0 -1.351295 -4.337429 11.226335 15 6 0 -2.259223 -1.403625 10.680536 16 6 0 -0.468404 -0.201273 8.269027 17 1 0 2.491813 -3.168995 7.605803 18 1 0 2.208610 -1.417184 7.582208 19 1 0 1.288241 -2.477514 6.481439 20 1 0 2.051934 -4.976261 8.751128 21 1 0 0.446713 -5.738606 8.611257 22 1 0 1.206538 -5.535310 10.211746 23 1 0 -1.424531 -3.816587 12.195295 24 1 0 -0.771038 -5.259750 11.364805 25 1 0 -2.374610 -4.613812 10.921969 26 1 0 -2.237920 -0.317619 10.514290 27 1 0 -2.185443 -1.596060 11.763165 28 1 0 -3.236281 -1.786177 10.340235 29 1 0 0.451745 0.105861 7.752387 30 1 0 -0.727425 0.577561 9.002037 31 1 0 -1.280466 -0.253459 7.525030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.277476 0.000000 3 S 3.586967 2.129200 0.000000 4 S 3.647414 3.151031 2.000516 0.000000 5 S 2.272201 3.259120 3.175492 2.127922 0.000000 6 O 1.706954 3.242427 4.308487 4.757348 3.277322 7 C 2.319548 3.483184 4.959266 4.434655 3.321072 8 C 2.338648 4.251146 5.509674 4.828815 3.136808 9 C 2.387229 4.453267 5.956454 5.690770 3.910222 10 C 2.358726 3.844225 5.699468 5.827251 4.417381 11 C 2.316596 3.158423 5.070820 5.107074 4.110693 12 C 3.331925 3.798268 4.899204 4.043622 3.552205 13 C 3.438379 5.343041 6.183396 5.065791 3.281516 14 C 3.416573 5.601335 6.930716 6.679223 4.695586 15 C 3.378147 4.514486 6.446254 6.934455 5.595492 16 C 3.406888 3.248398 5.283495 5.638518 5.143899 17 H 3.639702 4.285784 4.963794 3.690902 3.172625 18 H 3.400262 3.164909 4.185740 3.558144 3.608818 19 H 4.290262 4.700636 5.899089 5.060324 4.632454 20 H 3.728983 5.299737 5.871394 4.480135 2.996761 21 H 4.365498 6.263631 7.228271 6.092845 4.377723 22 H 3.599747 5.663465 6.309644 5.222379 3.232424 23 H 3.425303 5.491202 6.765899 6.777338 4.847092 24 H 3.815817 6.088169 7.153057 6.646364 4.553738 25 H 4.341719 6.430877 7.908757 7.679461 5.730618 26 H 3.706879 4.254472 6.281469 7.019877 5.975402 27 H 3.434091 4.713005 6.447947 7.023281 5.573311 28 H 4.328182 5.552298 7.509608 7.892853 6.468580 29 H 3.691213 3.037363 4.859536 5.137874 5.030343 30 H 3.572440 3.088667 5.191546 5.922848 5.501055 31 H 4.336699 4.349896 6.370750 6.632765 6.069149 6 7 8 9 10 6 O 0.000000 7 C 3.833801 0.000000 8 C 3.444180 1.446504 0.000000 9 C 2.824216 2.328747 1.439246 0.000000 10 C 2.851120 2.327107 2.325147 1.428401 0.000000 11 C 3.505790 1.437757 2.334505 2.328417 1.444897 12 C 5.008881 1.505248 2.638020 3.792735 3.784751 13 C 4.407194 2.634015 1.500824 2.612142 3.774654 14 C 3.142231 3.789762 2.633037 1.498016 2.586409 15 C 3.203686 3.786928 3.770591 2.590652 1.498673 16 C 4.518427 2.619532 3.789624 3.779374 2.623516 17 H 5.277859 2.160570 2.786296 4.146846 4.461458 18 H 5.092457 2.163540 3.431453 4.426780 4.165044 19 H 5.920686 2.154610 3.254328 4.338042 4.256187 20 H 4.926859 2.807242 2.159900 3.494327 4.469623 21 H 5.272039 3.184378 2.138864 3.030121 4.195010 22 H 4.196006 3.462033 2.160441 2.855633 4.176518 23 H 2.605316 4.385933 3.378364 2.148289 2.841952 24 H 3.610849 4.157288 2.785032 2.161842 3.485496 25 H 4.086331 4.358054 3.302391 2.141847 2.962641 26 H 3.630067 4.150275 4.463649 3.481375 2.161039 27 H 2.703091 4.396656 4.126953 2.822687 2.148047 28 H 4.171530 4.344243 4.233719 3.002601 2.144897 29 H 5.025443 2.785148 4.155785 4.468154 3.499508 30 H 4.352317 3.454463 4.464848 4.192879 2.869042 31 H 5.378785 3.165787 4.267142 4.194426 3.048357 11 12 13 14 15 11 C 0.000000 12 C 2.613225 0.000000 13 C 3.791484 3.244925 0.000000 14 C 3.772480 5.204059 3.221126 0.000000 15 C 2.636897 5.189812 5.156205 3.119205 0.000000 16 C 1.500577 3.193440 5.190058 5.160713 3.235437 17 H 3.488761 1.098936 2.873308 5.407678 5.928141 18 H 2.846715 1.102125 4.161762 5.872003 5.437034 19 H 3.057174 1.103156 3.779478 5.739380 5.600906 20 H 4.165709 2.886526 1.097664 4.256375 5.922197 21 H 4.273041 3.742683 1.102683 3.469116 5.513262 22 H 4.458785 4.180141 1.100164 3.001137 5.413140 23 H 4.142364 5.827341 4.071748 1.102508 2.968770 24 H 4.473583 5.416510 2.826021 1.098430 4.189585 25 H 4.211685 5.777148 3.862741 1.102814 3.221321 26 H 2.791835 5.392153 5.926466 4.177557 1.098862 27 H 3.411312 5.837433 5.389687 2.915321 1.102072 28 H 3.269860 5.743578 5.523685 3.293513 1.103084 29 H 2.156007 2.817375 5.412689 5.921326 4.266374 30 H 2.164409 4.134954 5.925889 5.430823 3.014773 31 H 2.137317 3.685141 5.618086 5.512122 3.498294 16 17 18 19 20 16 C 0.000000 17 H 4.243834 0.000000 18 H 3.019365 1.774712 0.000000 19 H 3.385639 1.786316 1.784117 0.000000 20 H 5.420797 2.184371 3.749394 3.460990 0.000000 21 H 5.622866 3.434570 4.778903 3.984848 1.782545 22 H 5.918745 3.747308 4.987743 4.824104 1.777817 23 H 5.422200 6.067995 6.343297 6.465323 5.029208 24 H 5.938318 5.398847 6.160491 5.985710 3.857570 25 H 5.490194 6.063541 6.509865 6.139915 4.943502 26 H 2.861106 6.241796 5.438545 5.776058 6.573776 27 H 4.135536 6.452481 6.067956 6.382795 6.201088 28 H 3.803020 6.496181 6.114712 5.986614 6.377077 29 H 1.099055 3.861094 2.331352 2.998143 5.420891 30 H 1.100444 5.133190 3.822985 4.444076 6.215523 31 H 1.102587 4.768330 3.678475 3.554400 5.908728 21 22 23 24 25 21 H 0.000000 22 H 1.783319 0.000000 23 H 4.476722 3.716315 0.000000 24 H 3.048647 2.305707 1.788710 0.000000 25 H 3.816335 3.765395 1.777520 1.784596 0.000000 26 H 6.341599 6.259402 3.966125 5.224918 4.317656 27 H 5.832963 5.424954 2.386727 3.947386 3.138507 28 H 5.672345 5.814735 3.293364 4.380967 3.012708 29 H 5.907239 6.200078 6.216545 6.582897 6.349003 30 H 6.436246 6.524629 5.476439 6.297520 5.774920 31 H 5.852339 6.426630 5.876054 6.329797 5.634627 26 27 28 29 30 26 H 0.000000 27 H 1.787974 0.000000 28 H 1.784288 1.779083 0.000000 29 H 3.878368 5.092900 4.886542 0.000000 30 H 2.317294 3.804506 3.697619 1.781731 0.000000 31 H 3.139508 4.536888 3.754972 1.783636 1.782694 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.168893 -0.108549 -0.453590 2 16 0 1.415053 -1.621928 0.169059 3 16 0 3.326653 -0.913169 -0.444895 4 16 0 3.241973 0.942172 0.298477 5 16 0 1.355481 1.576437 -0.454453 6 8 0 -0.645846 -0.468464 -2.052549 7 6 0 -0.951999 0.456682 1.655335 8 6 0 -1.549479 1.376233 0.712034 9 6 0 -2.422229 0.616178 -0.143567 10 6 0 -2.330766 -0.759767 0.228914 11 6 0 -1.417990 -0.867308 1.343814 12 6 0 0.026931 0.797976 2.746659 13 6 0 -1.423337 2.871742 0.715463 14 6 0 -3.243482 1.125746 -1.288091 15 6 0 -3.047088 -1.877077 -0.467163 16 6 0 -1.129244 -2.113785 2.127813 17 1 0 0.471457 1.789910 2.585034 18 1 0 0.851761 0.068004 2.785063 19 1 0 -0.475330 0.796825 3.728843 20 1 0 -0.513697 3.197641 1.236242 21 1 0 -2.292447 3.313762 1.230417 22 1 0 -1.391313 3.274151 -0.307964 23 1 0 -3.045734 0.535088 -2.197785 24 1 0 -3.034532 2.182754 -1.501684 25 1 0 -4.316728 1.024427 -1.055550 26 1 0 -2.640459 -2.858106 -0.184793 27 1 0 -2.966862 -1.763614 -1.560438 28 1 0 -4.119276 -1.859996 -0.208481 29 1 0 -0.202970 -2.009766 2.710152 30 1 0 -1.026756 -2.992149 1.472870 31 1 0 -1.957796 -2.305937 2.829439 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5161343 0.2806971 0.2594399 Standard basis: def2TZVPP (5D, 7F) There are 884 symmetry adapted cartesian basis functions of A symmetry. There are 775 symmetry adapted basis functions of A symmetry. 775 basis functions, 1192 primitive gaussians, 884 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1962.1662525527 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36732 LenP2D= 76719. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 775 RedAO= T EigKep= 5.94D-06 NBF= 775 NBsUse= 775 1.00D-06 EigRej= -1.00D+00 NBFU= 775 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000372 -0.000058 -0.000057 Ang= 0.04 deg. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 18406587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 147. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1151 615. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 147. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1141 614. Error on total polarization charges = 0.01886 SCF Done: E(RMN15L) = -2135.88516965 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36732 LenP2D= 76719. LDataN: DoStor=T MaxTD1=10 Len= 848 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.000041243 0.000046058 0.000022082 2 16 -0.000020115 -0.000036503 -0.000016044 3 16 0.000010041 -0.000024483 0.000044574 4 16 0.000005428 0.000008234 0.000073310 5 16 -0.000025843 0.000010636 0.000033263 6 8 -0.000038798 -0.000030460 0.000010069 7 6 0.000001922 0.000017790 -0.000020830 8 6 -0.000032269 -0.000030641 0.000011293 9 6 -0.000012549 -0.000026281 0.000010188 10 6 -0.000027239 -0.000019853 -0.000064719 11 6 0.000041465 0.000026448 -0.000018286 12 6 0.000028224 0.000000613 0.000010560 13 6 0.000033065 0.000000314 0.000021020 14 6 -0.000021734 -0.000010329 -0.000018657 15 6 0.000003127 0.000006712 0.000023991 16 6 0.000025094 0.000009712 -0.000002801 17 1 0.000028838 0.000010219 0.000025826 18 1 -0.000005213 0.000021970 0.000034112 19 1 0.000042235 0.000001118 0.000018679 20 1 -0.000003254 0.000000721 0.000013691 21 1 0.000012492 0.000003898 -0.000008735 22 1 -0.000021602 -0.000001543 -0.000016647 23 1 -0.000023672 -0.000017963 -0.000031094 24 1 -0.000026144 0.000007468 -0.000023594 25 1 -0.000012194 0.000005530 -0.000029401 26 1 -0.000002875 -0.000000932 -0.000007089 27 1 -0.000027585 -0.000000963 -0.000049633 28 1 -0.000013580 0.000025168 -0.000046574 29 1 0.000004382 -0.000002576 0.000015924 30 1 0.000009421 -0.000004876 -0.000007346 31 1 0.000027690 0.000004793 -0.000007133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073310 RMS 0.000024065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046859 RMS 0.000010137 Search for a local minimum. Step number 27 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 DE= -8.85D-07 DEPred=-1.00D-06 R= 8.86D-01 Trust test= 8.86D-01 RLast= 2.91D-02 DXMaxT set to 2.60D-01 ITU= 0 -1 -1 1 1 1 1 1 1 1 1 1 -1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00051 0.00147 0.00196 0.00317 0.00639 Eigenvalues --- 0.00756 0.00884 0.01954 0.02030 0.02507 Eigenvalues --- 0.02729 0.02800 0.03404 0.03907 0.04278 Eigenvalues --- 0.04624 0.04691 0.05224 0.05281 0.05698 Eigenvalues --- 0.05730 0.05774 0.05811 0.05837 0.05897 Eigenvalues --- 0.05931 0.05965 0.05995 0.06017 0.06049 Eigenvalues --- 0.06374 0.07827 0.08520 0.08798 0.09407 Eigenvalues --- 0.12444 0.13029 0.15105 0.15914 0.15964 Eigenvalues --- 0.15993 0.16000 0.16003 0.16005 0.16008 Eigenvalues --- 0.16009 0.16024 0.16033 0.16101 0.16200 Eigenvalues --- 0.16223 0.16614 0.17007 0.18190 0.21780 Eigenvalues --- 0.22143 0.22483 0.22741 0.23283 0.25024 Eigenvalues --- 0.30672 0.32109 0.32297 0.32649 0.32882 Eigenvalues --- 0.33231 0.33543 0.34709 0.36092 0.37163 Eigenvalues --- 0.38523 0.41649 0.51555 0.57287 0.57461 Eigenvalues --- 0.57556 0.57640 0.57657 0.57716 0.57755 Eigenvalues --- 0.57771 0.57846 0.57874 0.57943 0.57958 Eigenvalues --- 0.58053 0.58237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.34395819D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.49743 0.00000 0.00000 0.00000 0.50257 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00066309 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30381 -0.00002 0.00020 0.00000 0.00020 4.30401 R2 4.29384 -0.00001 0.00017 0.00000 0.00017 4.29400 R3 3.22568 0.00001 -0.00002 0.00000 -0.00002 3.22566 R4 4.38331 -0.00000 -0.00003 0.00000 -0.00003 4.38328 R5 4.41940 0.00001 -0.00018 0.00000 -0.00018 4.41923 R6 4.51121 0.00002 -0.00034 0.00000 -0.00034 4.51087 R7 4.45735 0.00001 -0.00014 0.00000 -0.00014 4.45721 R8 4.37773 0.00001 0.00010 0.00000 0.00010 4.37783 R9 4.02360 0.00003 -0.00024 0.00000 -0.00024 4.02337 R10 3.78043 -0.00002 0.00011 0.00000 0.00011 3.78054 R11 4.02119 0.00000 -0.00018 0.00000 -0.00018 4.02101 R12 2.73350 0.00003 -0.00003 0.00000 -0.00003 2.73347 R13 2.71697 -0.00001 -0.00001 0.00000 -0.00001 2.71695 R14 2.84451 -0.00002 -0.00001 0.00000 -0.00001 2.84450 R15 2.71978 0.00000 -0.00001 0.00000 -0.00001 2.71977 R16 2.83615 0.00000 -0.00002 0.00000 -0.00002 2.83612 R17 2.69929 0.00002 -0.00002 0.00000 -0.00002 2.69927 R18 2.83084 -0.00000 -0.00002 0.00000 -0.00002 2.83082 R19 2.73046 0.00000 -0.00003 0.00000 -0.00003 2.73043 R20 2.83208 0.00002 -0.00007 0.00000 -0.00007 2.83201 R21 2.83568 -0.00001 -0.00001 0.00000 -0.00001 2.83567 R22 2.07669 0.00000 -0.00001 0.00000 -0.00001 2.07668 R23 2.08271 0.00000 -0.00000 0.00000 -0.00000 2.08271 R24 2.08466 -0.00001 0.00002 0.00000 0.00002 2.08469 R25 2.07428 -0.00001 0.00002 0.00000 0.00002 2.07431 R26 2.08377 -0.00000 0.00000 0.00000 0.00000 2.08377 R27 2.07901 -0.00002 0.00002 0.00000 0.00002 2.07903 R28 2.08344 -0.00001 0.00001 0.00000 0.00001 2.08344 R29 2.07573 -0.00001 0.00002 0.00000 0.00002 2.07575 R30 2.08402 -0.00001 0.00002 0.00000 0.00002 2.08404 R31 2.07655 -0.00000 -0.00000 0.00000 -0.00000 2.07655 R32 2.08261 -0.00003 0.00004 0.00000 0.00004 2.08266 R33 2.08453 0.00000 0.00001 0.00000 0.00001 2.08453 R34 2.07691 -0.00002 0.00004 0.00000 0.00004 2.07695 R35 2.07954 -0.00001 0.00001 0.00000 0.00001 2.07955 R36 2.08359 -0.00000 0.00001 0.00000 0.00001 2.08360 A1 1.59709 -0.00001 -0.00005 0.00000 -0.00005 1.59703 A2 1.88632 0.00002 -0.00018 0.00000 -0.00018 1.88614 A3 1.71950 -0.00002 0.00014 0.00000 0.00014 1.71965 A4 2.34087 -0.00001 0.00016 0.00000 0.00016 2.34103 A5 2.53694 -0.00000 0.00002 0.00000 0.00002 2.53697 A6 1.95506 -0.00000 -0.00006 0.00000 -0.00006 1.95499 A7 1.51600 -0.00001 0.00006 0.00000 0.00006 1.51607 A8 1.92140 -0.00001 0.00014 0.00000 0.00014 1.92153 A9 1.61695 0.00002 -0.00017 0.00000 -0.00017 1.61678 A10 1.49615 0.00001 -0.00004 0.00000 -0.00004 1.49611 A11 1.99125 0.00001 0.00009 0.00000 0.00009 1.99133 A12 2.53175 0.00001 0.00001 0.00000 0.00001 2.53176 A13 2.22046 0.00001 -0.00021 0.00000 -0.00021 2.22025 A14 2.51277 -0.00001 0.00008 0.00000 0.00008 2.51285 A15 2.02173 -0.00001 0.00003 0.00000 0.00003 2.02175 A16 1.49263 -0.00001 0.00003 0.00000 0.00003 1.49266 A17 1.52752 -0.00000 0.00009 0.00000 0.00009 1.52760 A18 2.10258 -0.00000 0.00011 0.00000 0.00011 2.10269 A19 1.03476 0.00000 0.00003 0.00000 0.00003 1.03480 A20 1.04114 -0.00000 0.00002 0.00000 0.00002 1.04117 A21 1.03561 0.00000 0.00005 0.00000 0.00005 1.03566 A22 1.05057 0.00000 0.00000 0.00000 0.00000 1.05058 A23 1.03529 0.00000 0.00001 0.00000 0.00001 1.03529 A24 1.90115 0.00000 0.00003 0.00000 0.00003 1.90118 A25 1.73510 0.00001 -0.00004 0.00000 -0.00004 1.73506 A26 1.75431 -0.00001 -0.00002 0.00000 -0.00002 1.75429 A27 1.95367 0.00002 -0.00005 0.00000 -0.00005 1.95362 A28 2.08848 -0.00001 0.00018 0.00000 0.00018 2.08866 A29 1.88623 0.00000 -0.00000 0.00000 -0.00000 1.88623 A30 2.21091 0.00001 -0.00003 0.00000 -0.00003 2.21088 A31 2.18544 -0.00002 0.00004 0.00000 0.00004 2.18548 A32 2.19464 -0.00000 0.00006 0.00000 0.00006 2.19471 A33 1.87804 -0.00000 -0.00002 0.00000 -0.00002 1.87802 A34 2.21086 0.00001 0.00008 0.00000 0.00008 2.21095 A35 2.18774 -0.00000 -0.00007 0.00000 -0.00007 2.18768 A36 2.11943 0.00000 -0.00001 0.00000 -0.00001 2.11942 A37 1.89109 -0.00001 0.00003 0.00000 0.00003 1.89113 A38 2.22308 0.00000 0.00003 0.00000 0.00003 2.22311 A39 2.16761 0.00001 -0.00006 0.00000 -0.00006 2.16755 A40 2.10542 -0.00001 0.00046 0.00000 0.00046 2.10589 A41 1.88952 0.00001 -0.00004 0.00000 -0.00004 1.88949 A42 2.17297 -0.00000 0.00002 0.00000 0.00002 2.17299 A43 2.22036 -0.00001 0.00003 0.00000 0.00003 2.22039 A44 2.18180 0.00000 -0.00016 0.00000 -0.00016 2.18164 A45 1.87905 0.00000 0.00003 0.00000 0.00003 1.87908 A46 2.20107 0.00000 -0.00009 0.00000 -0.00009 2.20098 A47 2.19756 -0.00000 0.00010 0.00000 0.00010 2.19765 A48 1.94024 0.00001 -0.00005 0.00000 -0.00005 1.94019 A49 1.94100 -0.00005 0.00017 0.00000 0.00017 1.94117 A50 1.92748 0.00001 -0.00003 0.00000 -0.00003 1.92745 A51 1.87573 0.00002 -0.00005 0.00000 -0.00005 1.87569 A52 1.89237 -0.00000 -0.00001 0.00000 -0.00001 1.89235 A53 1.88497 0.00001 -0.00002 0.00000 -0.00002 1.88494 A54 1.94613 -0.00000 0.00004 0.00000 0.00004 1.94617 A55 1.91162 0.00000 0.00003 0.00000 0.00003 1.91164 A56 1.94421 0.00000 -0.00002 0.00000 -0.00002 1.94419 A57 1.88871 -0.00000 0.00001 0.00000 0.00001 1.88872 A58 1.88455 0.00000 -0.00006 0.00000 -0.00006 1.88449 A59 1.88678 -0.00000 0.00001 0.00000 0.00001 1.88678 A60 1.92820 0.00001 -0.00003 0.00000 -0.00003 1.92817 A61 1.95154 -0.00001 0.00006 0.00000 0.00006 1.95161 A62 1.91896 0.00000 0.00000 0.00000 0.00000 1.91896 A63 1.89755 -0.00000 -0.00001 0.00000 -0.00001 1.89755 A64 1.87477 -0.00000 0.00002 0.00000 0.00002 1.87479 A65 1.89076 0.00000 -0.00005 0.00000 -0.00005 1.89072 A66 1.94912 0.00000 0.00005 0.00000 0.00005 1.94917 A67 1.92752 0.00000 0.00007 0.00000 0.00007 1.92759 A68 1.92210 0.00002 -0.00011 0.00000 -0.00011 1.92199 A69 1.89641 -0.00001 0.00003 0.00000 0.00003 1.89644 A70 1.88940 -0.00001 0.00004 0.00000 0.00004 1.88944 A71 1.87738 -0.00000 -0.00007 0.00000 -0.00007 1.87731 A72 1.93948 0.00000 -0.00004 0.00000 -0.00004 1.93944 A73 1.94980 -0.00000 0.00002 0.00000 0.00002 1.94983 A74 1.90989 -0.00001 0.00007 0.00000 0.00007 1.90996 A75 1.88852 0.00000 -0.00002 0.00000 -0.00002 1.88850 A76 1.88878 0.00000 -0.00001 0.00000 -0.00001 1.88876 A77 1.88558 0.00000 -0.00002 0.00000 -0.00002 1.88556 D1 -0.43433 -0.00000 0.00014 0.00000 0.00014 -0.43419 D2 1.51548 -0.00001 0.00023 0.00000 0.00023 1.51571 D3 -2.05576 -0.00001 0.00031 0.00000 0.00031 -2.05544 D4 -1.92662 -0.00001 0.00025 0.00000 0.00025 -1.92637 D5 -2.86280 0.00000 0.00001 0.00000 0.00001 -2.86279 D6 -3.11391 -0.00001 0.00023 0.00000 0.00023 -3.11368 D7 -2.65438 -0.00001 0.00035 0.00000 0.00035 -2.65404 D8 -0.11453 0.00001 -0.00027 0.00000 -0.00027 -0.11479 D9 -2.03240 -0.00001 -0.00007 0.00000 -0.00007 -2.03247 D10 1.60642 -0.00000 -0.00013 0.00000 -0.00013 1.60628 D11 2.22665 0.00000 -0.00010 0.00000 -0.00010 2.22655 D12 2.60749 0.00001 -0.00020 0.00000 -0.00020 2.60729 D13 2.22107 0.00000 -0.00050 0.00000 -0.00050 2.22056 D14 1.40743 -0.00001 -0.00023 0.00000 -0.00023 1.40720 D15 0.84067 -0.00002 0.00017 0.00000 0.00017 0.84084 D16 -0.76366 -0.00001 0.00024 0.00000 0.00024 -0.76341 D17 -3.03947 -0.00001 0.00018 0.00000 0.00018 -3.03929 D18 -2.79879 -0.00001 0.00004 0.00000 0.00004 -2.79875 D19 2.77068 -0.00002 0.00002 0.00000 0.00002 2.77069 D20 1.91458 -0.00001 0.00025 0.00000 0.00025 1.91483 D21 0.37960 -0.00001 0.00038 0.00000 0.00038 0.37998 D22 -1.54499 0.00000 0.00024 0.00000 0.00024 -1.54475 D23 -2.76571 -0.00001 0.00011 0.00000 0.00011 -2.76560 D24 2.78634 -0.00000 0.00013 0.00000 0.00013 2.78647 D25 -2.49503 -0.00002 0.00043 0.00000 0.00043 -2.49460 D26 1.44514 -0.00001 0.00032 0.00000 0.00032 1.44546 D27 -0.47509 0.00000 0.00015 0.00000 0.00015 -0.47494 D28 2.80761 0.00001 0.00005 0.00000 0.00005 2.80766 D29 -2.73764 -0.00000 0.00003 0.00000 0.00003 -2.73761 D30 -1.28223 -0.00001 0.00023 0.00000 0.00023 -1.28200 D31 2.75085 0.00000 0.00048 0.00000 0.00048 2.75133 D32 0.61168 0.00001 0.00006 0.00000 0.00006 0.61174 D33 -2.80146 0.00001 0.00000 0.00000 0.00000 -2.80146 D34 2.74438 0.00000 0.00001 0.00000 0.00001 2.74439 D35 -0.22504 -0.00002 0.00031 0.00000 0.00031 -0.22473 D36 -1.78723 0.00000 0.00032 0.00000 0.00032 -1.78692 D37 1.68027 0.00001 0.00015 0.00000 0.00015 1.68042 D38 -2.78388 -0.00001 0.00014 0.00000 0.00014 -2.78375 D39 2.77935 -0.00000 0.00009 0.00000 0.00009 2.77944 D40 0.87638 -0.00000 -0.00002 0.00000 -0.00002 0.87636 D41 -0.87124 0.00002 -0.00018 0.00000 -0.00018 -0.87142 D42 0.64756 -0.00002 0.00028 0.00000 0.00028 0.64784 D43 0.03832 -0.00000 -0.00008 0.00000 -0.00008 0.03824 D44 3.06187 0.00000 -0.00014 0.00000 -0.00014 3.06173 D45 -3.13914 -0.00001 0.00013 0.00000 0.00013 -3.13901 D46 -0.11559 -0.00000 0.00008 0.00000 0.00008 -0.11551 D47 -0.02536 0.00000 0.00009 0.00000 0.00009 -0.02527 D48 -3.05935 0.00000 -0.00026 0.00000 -0.00026 -3.05962 D49 -3.13174 0.00001 -0.00012 0.00000 -0.00012 -3.13186 D50 0.11745 0.00001 -0.00048 0.00000 -0.00048 0.11698 D51 1.28426 -0.00001 0.00155 0.00000 0.00155 1.28581 D52 -0.80510 -0.00001 0.00153 0.00000 0.00153 -0.80357 D53 -2.89761 0.00000 0.00147 0.00000 0.00147 -2.89613 D54 -0.28227 -0.00001 0.00151 0.00000 0.00151 -0.28076 D55 -2.37163 -0.00001 0.00149 0.00000 0.00149 -2.37014 D56 1.81904 0.00000 0.00144 0.00000 0.00144 1.82048 D57 2.81758 -0.00002 0.00176 0.00000 0.00176 2.81934 D58 0.72822 -0.00002 0.00174 0.00000 0.00174 0.72996 D59 -1.36429 -0.00001 0.00169 0.00000 0.00169 -1.36260 D60 -0.03675 -0.00000 0.00005 0.00000 0.00005 -0.03670 D61 -3.12283 0.00000 -0.00004 0.00000 -0.00004 -3.12287 D62 -3.06227 -0.00001 0.00009 0.00000 0.00009 -3.06218 D63 0.13483 -0.00000 0.00000 0.00000 0.00000 0.13483 D64 -1.19323 0.00000 0.00018 0.00000 0.00018 -1.19305 D65 2.99992 0.00001 0.00012 0.00000 0.00012 3.00004 D66 0.91351 0.00001 0.00011 0.00000 0.00011 0.91362 D67 0.41826 -0.00000 0.00035 0.00000 0.00035 0.41861 D68 -1.67178 -0.00000 0.00030 0.00000 0.00030 -1.67148 D69 2.52499 0.00000 0.00029 0.00000 0.00029 2.52528 D70 -2.86140 0.00000 0.00029 0.00000 0.00029 -2.86111 D71 1.33175 0.00000 0.00024 0.00000 0.00024 1.33199 D72 -0.75466 0.00001 0.00023 0.00000 0.00023 -0.75444 D73 0.02122 0.00000 0.00001 0.00000 0.00001 0.02123 D74 -3.09429 0.00002 -0.00057 0.00000 -0.00057 -3.09485 D75 3.10949 0.00000 0.00009 0.00000 0.00009 3.10958 D76 -0.00602 0.00001 -0.00048 0.00000 -0.00048 -0.00650 D77 0.67996 -0.00000 0.00156 0.00000 0.00156 0.68153 D78 -1.43597 -0.00000 0.00155 0.00000 0.00155 -1.43442 D79 2.74622 -0.00000 0.00157 0.00000 0.00157 2.74779 D80 2.22378 -0.00001 0.00163 0.00000 0.00163 2.22541 D81 0.10785 -0.00000 0.00162 0.00000 0.00162 0.10946 D82 -1.99315 -0.00000 0.00163 0.00000 0.00163 -1.99152 D83 -0.85411 -0.00000 0.00153 0.00000 0.00153 -0.85258 D84 -2.97004 0.00000 0.00151 0.00000 0.00151 -2.96853 D85 1.21215 -0.00000 0.00153 0.00000 0.00153 1.21368 D86 0.00266 -0.00000 -0.00006 0.00000 -0.00006 0.00260 D87 3.03693 -0.00000 0.00028 0.00000 0.00028 3.03720 D88 3.11725 -0.00002 0.00054 0.00000 0.00054 3.11779 D89 -0.13167 -0.00001 0.00087 0.00000 0.00087 -0.13079 D90 1.30955 -0.00001 0.00150 0.00000 0.00150 1.31105 D91 -0.80282 -0.00001 0.00139 0.00000 0.00139 -0.80143 D92 -2.87382 -0.00001 0.00150 0.00000 0.00150 -2.87232 D93 2.88866 -0.00002 0.00172 0.00000 0.00172 2.89038 D94 0.77629 -0.00001 0.00161 0.00000 0.00161 0.77790 D95 -1.29471 -0.00002 0.00172 0.00000 0.00172 -1.29299 D96 -0.22182 -0.00000 0.00103 0.00000 0.00103 -0.22079 D97 -2.33419 0.00000 0.00092 0.00000 0.00092 -2.33327 D98 1.87799 -0.00001 0.00103 0.00000 0.00103 1.87902 D99 1.19407 0.00000 -0.00002 0.00000 -0.00002 1.19405 D100 -0.91698 -0.00000 0.00002 0.00000 0.00002 -0.91696 D101 -3.00430 0.00000 -0.00002 0.00000 -0.00002 -3.00432 D102 -0.42185 0.00000 0.00023 0.00000 0.00023 -0.42162 D103 -2.53290 -0.00000 0.00026 0.00000 0.00026 -2.53264 D104 1.66296 0.00000 0.00023 0.00000 0.00023 1.66319 D105 2.84643 0.00000 -0.00018 0.00000 -0.00018 2.84625 D106 0.73537 -0.00000 -0.00014 0.00000 -0.00014 0.73523 D107 -1.35194 -0.00000 -0.00018 0.00000 -0.00018 -1.35213 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002848 0.001800 NO RMS Displacement 0.000663 0.001200 YES Predicted change in Energy=-5.208387D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.069546 -1.976812 10.736865 2 16 0 1.996203 0.070796 10.368085 3 16 0 4.008513 0.053579 11.063260 4 16 0 4.652411 -1.611352 10.160096 5 16 0 3.112047 -2.972200 10.710560 6 8 0 0.430371 -1.991356 12.319555 7 6 0 0.637937 -2.560859 8.533951 8 6 0 0.390835 -3.731132 9.347425 9 6 0 -0.735555 -3.441864 10.195357 10 6 0 -1.150384 -2.097407 9.949074 11 6 0 -0.300950 -1.542810 8.920208 12 6 0 1.715408 -2.399079 7.495377 13 6 0 1.066582 -5.065760 9.226728 14 6 0 -1.351207 -4.337310 11.226457 15 6 0 -2.259489 -1.403771 10.680282 16 6 0 -0.468079 -0.201143 8.269273 17 1 0 2.490804 -3.170098 7.604657 18 1 0 2.209775 -1.417948 7.582913 19 1 0 1.287682 -2.476016 6.481418 20 1 0 2.051954 -4.976402 8.751387 21 1 0 0.446628 -5.738489 8.611095 22 1 0 1.206178 -5.535450 10.211763 23 1 0 -1.425871 -3.815899 12.195006 24 1 0 -0.770179 -5.258979 11.366094 25 1 0 -2.373963 -4.614948 10.921309 26 1 0 -2.239287 -0.317929 10.512847 27 1 0 -2.185298 -1.594983 11.763124 28 1 0 -3.236252 -1.787685 10.340658 29 1 0 0.452183 0.105819 7.752687 30 1 0 -0.726915 0.577697 9.002352 31 1 0 -1.280130 -0.253011 7.525236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.277584 0.000000 3 S 3.586997 2.129074 0.000000 4 S 3.647347 3.150923 2.000576 0.000000 5 S 2.272289 3.259174 3.175435 2.127825 0.000000 6 O 1.706946 3.242304 4.308496 4.757445 3.277545 7 C 2.319532 3.483467 4.959181 4.434176 3.320851 8 C 2.338554 4.251307 5.509603 4.828554 3.136736 9 C 2.387048 4.453214 5.956304 5.690535 3.910250 10 C 2.358654 3.844176 5.699331 5.826938 4.417402 11 C 2.316648 3.158636 5.070759 5.106642 4.110603 12 C 3.332070 3.798891 4.899352 4.043170 3.551967 13 C 3.438332 5.343323 6.183482 5.065795 3.281567 14 C 3.416387 5.601193 6.930595 6.679177 4.695776 15 C 3.378469 4.514724 6.446580 6.934554 5.595917 16 C 3.406802 3.248330 5.283098 5.637669 5.143533 17 H 3.640691 4.287721 4.965629 3.692222 3.173601 18 H 3.399980 3.165305 4.184934 3.556086 3.607211 19 H 4.290177 4.700471 5.898733 5.059813 4.632510 20 H 3.728913 5.300097 5.871422 4.480000 2.996496 21 H 4.365449 6.263863 7.228292 6.092723 4.377736 22 H 3.599765 5.663794 6.309943 5.222809 3.232860 23 H 3.425715 5.491323 6.766553 6.778377 4.848516 24 H 3.814858 6.087314 7.151984 6.645607 4.553104 25 H 4.341836 6.431221 7.908938 7.679256 5.730562 26 H 3.708160 4.255754 6.282991 7.020888 5.976706 27 H 3.434095 4.712314 6.447547 7.023121 5.573731 28 H 4.328123 5.552773 7.509929 7.892699 6.468446 29 H 3.691044 3.037356 4.859023 5.136750 5.029720 30 H 3.572299 3.088292 5.190984 5.921946 5.500670 31 H 4.336707 4.349827 6.370350 6.631939 6.068896 6 7 8 9 10 6 O 0.000000 7 C 3.833825 0.000000 8 C 3.444117 1.446491 0.000000 9 C 2.824106 2.328716 1.439243 0.000000 10 C 2.851178 2.327112 2.325165 1.428392 0.000000 11 C 3.505935 1.437750 2.334487 2.328366 1.444881 12 C 5.009017 1.505242 2.637980 3.792692 3.784759 13 C 4.407074 2.634047 1.500811 2.612083 3.774631 14 C 3.142036 3.789731 2.633045 1.498005 2.586350 15 C 3.204344 3.786907 3.770588 2.590627 1.498636 16 C 4.518502 2.619463 3.789586 3.779367 2.623564 17 H 5.278738 2.160527 2.786013 4.146682 4.461525 18 H 5.092235 2.163654 3.431161 4.426745 4.165459 19 H 5.920619 2.154590 3.254788 4.338167 4.255837 20 H 4.926648 2.807414 2.159926 3.494291 4.469680 21 H 5.271996 3.184318 2.138873 3.030170 4.195010 22 H 4.195863 3.462100 2.160423 2.855468 4.176425 23 H 2.605783 4.386086 3.378805 2.148263 2.841359 24 H 3.609400 4.157363 2.785192 2.161881 3.485404 25 H 4.086883 4.357786 3.301871 2.141848 2.963174 26 H 3.632028 4.150323 4.463821 3.481520 2.161040 27 H 2.703415 4.396718 4.127371 2.823228 2.148081 28 H 4.171528 4.344114 4.233114 3.001817 2.144787 29 H 5.025426 2.784969 4.155616 4.468043 3.499506 30 H 4.352377 3.454382 4.464800 4.192875 2.869110 31 H 5.378955 3.165857 4.267296 4.194627 3.048544 11 12 13 14 15 11 C 0.000000 12 C 2.613243 0.000000 13 C 3.791473 3.244956 0.000000 14 C 3.772407 5.204020 3.221065 0.000000 15 C 2.636867 5.189804 5.156135 3.119124 0.000000 16 C 1.500573 3.193345 5.190029 5.160691 3.235495 17 H 3.488929 1.098931 2.872814 5.407483 5.928293 18 H 2.847400 1.102125 4.161196 5.871855 5.437667 19 H 3.056521 1.103169 3.780527 5.739647 5.600232 20 H 4.165838 2.886766 1.097676 4.256280 5.922236 21 H 4.272955 3.742498 1.102684 3.469240 5.513110 22 H 4.458780 4.180298 1.100177 3.000894 5.413052 23 H 4.142062 5.827652 4.072486 1.102511 2.967772 24 H 4.473526 5.416606 2.826289 1.098438 4.189392 25 H 4.211866 5.776681 3.861630 1.102827 3.222243 26 H 2.791771 5.392210 5.926615 4.177721 1.098861 27 H 3.411108 5.837443 5.390205 2.916175 1.102094 28 H 3.270113 5.743550 5.522771 3.292206 1.103087 29 H 2.155990 2.817172 5.412533 5.921207 4.266479 30 H 2.164427 4.134865 5.925840 5.430808 3.015037 31 H 2.137364 3.685071 5.618246 5.512312 3.498244 16 17 18 19 20 16 C 0.000000 17 H 4.243983 0.000000 18 H 3.020365 1.774678 0.000000 19 H 3.384401 1.786314 1.784112 0.000000 20 H 5.420895 2.184105 3.748712 3.462485 0.000000 21 H 5.622786 3.433396 4.778381 3.985803 1.782563 22 H 5.918719 3.747286 4.987172 4.825168 1.777799 23 H 5.421734 6.068665 6.343461 6.465581 5.029965 24 H 5.938288 5.398689 6.160041 5.986629 3.857587 25 H 5.490661 6.062486 6.509713 6.139651 4.942465 26 H 2.860846 6.242291 5.439550 5.774883 6.574106 27 H 4.135048 6.452888 6.068127 6.382337 6.201521 28 H 3.804015 6.495840 6.115642 5.986110 6.376427 29 H 1.099077 3.861284 2.332341 2.996673 5.420852 30 H 1.100451 5.133540 3.823814 4.442845 6.215554 31 H 1.102592 4.768191 3.679652 3.553163 5.909032 21 22 23 24 25 21 H 0.000000 22 H 1.783334 0.000000 23 H 4.477390 3.717229 0.000000 24 H 3.049683 2.305408 1.788716 0.000000 25 H 3.815124 3.764066 1.777543 1.784582 0.000000 26 H 6.341393 6.259745 3.965741 5.224967 4.318489 27 H 5.833606 5.425505 2.386571 3.947792 3.140769 28 H 5.671318 5.813565 3.290857 4.379831 3.012327 29 H 5.907015 6.199958 6.216201 6.582699 6.349245 30 H 6.436186 6.524575 5.475880 6.297295 5.775701 31 H 5.852457 6.426766 5.875556 6.330241 5.635271 26 27 28 29 30 26 H 0.000000 27 H 1.788008 0.000000 28 H 1.784312 1.779058 0.000000 29 H 3.878410 5.092410 4.887485 0.000000 30 H 2.317544 3.803851 3.699036 1.781742 0.000000 31 H 3.138474 4.536509 3.756094 1.783648 1.782693 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.168940 -0.108603 -0.453651 2 16 0 1.415164 -1.622016 0.168911 3 16 0 3.326646 -0.913181 -0.444886 4 16 0 3.241791 0.942144 0.298670 5 16 0 1.355541 1.576405 -0.454600 6 8 0 -0.645916 -0.468867 -2.052515 7 6 0 -0.951833 0.457119 1.655204 8 6 0 -1.549433 1.376346 0.711682 9 6 0 -2.422143 0.615951 -0.143652 10 6 0 -2.330600 -0.759869 0.229233 11 6 0 -1.417809 -0.866978 1.344141 12 6 0 0.026988 0.798876 2.746472 13 6 0 -1.423553 2.871866 0.714629 14 6 0 -3.243548 1.125060 -1.288256 15 6 0 -3.047391 -1.877338 -0.466026 16 6 0 -1.128609 -2.113176 2.128408 17 1 0 0.470151 1.791504 2.585393 18 1 0 0.852837 0.070024 2.784239 19 1 0 -0.475023 0.796421 3.728796 20 1 0 -0.513779 3.198120 1.234976 21 1 0 -2.292569 3.313912 1.229718 22 1 0 -1.391910 3.273957 -0.308948 23 1 0 -3.047001 0.533088 -2.197360 24 1 0 -3.033625 2.181594 -1.503276 25 1 0 -4.316772 1.025200 -1.054920 26 1 0 -2.641860 -2.858414 -0.182249 27 1 0 -2.966423 -1.765226 -1.559409 28 1 0 -4.119731 -1.858913 -0.208058 29 1 0 -0.202241 -2.008725 2.710561 30 1 0 -1.025961 -2.991694 1.473685 31 1 0 -1.956963 -2.305423 2.830248 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5161300 0.2806985 0.2594427 Standard basis: def2TZVPP (5D, 7F) There are 884 symmetry adapted cartesian basis functions of A symmetry. There are 775 symmetry adapted basis functions of A symmetry. 775 basis functions, 1192 primitive gaussians, 884 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1962.1721845599 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36735 LenP2D= 76723. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 775 RedAO= T EigKep= 5.93D-06 NBF= 775 NBsUse= 775 1.00D-06 EigRej= -1.00D+00 NBFU= 775 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000121 -0.000023 -0.000017 Ang= 0.01 deg. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 18406587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2397 1080. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1258 224. Error on total polarization charges = 0.01886 SCF Done: E(RMN15L) = -2135.88516972 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0282 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36735 LenP2D= 76723. LDataN: DoStor=T MaxTD1=10 Len= 848 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. 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Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.000069486 0.000082031 0.000036136 2 16 -0.000044809 -0.000055953 -0.000034261 3 16 0.000031745 -0.000036845 0.000045007 4 16 0.000011968 0.000026523 0.000081778 5 16 -0.000045412 0.000010747 0.000033077 6 8 -0.000040367 -0.000045254 0.000015666 7 6 -0.000010095 0.000017261 -0.000035327 8 6 -0.000045055 -0.000042357 0.000025323 9 6 -0.000020645 -0.000037409 0.000013411 10 6 -0.000035804 -0.000027773 -0.000104990 11 6 0.000070588 0.000037812 -0.000016829 12 6 0.000033349 -0.000001650 0.000000432 13 6 0.000052217 -0.000006873 0.000025756 14 6 -0.000027862 -0.000016493 -0.000010686 15 6 0.000000366 0.000016276 0.000055656 16 6 0.000024135 0.000019141 -0.000014072 17 1 0.000029922 0.000011291 0.000026944 18 1 -0.000009943 0.000032153 0.000040078 19 1 0.000044759 0.000002234 0.000027218 20 1 -0.000011989 0.000000491 0.000014809 21 1 0.000012838 0.000005100 -0.000008159 22 1 -0.000025611 0.000001218 -0.000023601 23 1 -0.000020366 -0.000022268 -0.000035783 24 1 -0.000026235 0.000011995 -0.000025997 25 1 -0.000008326 0.000007822 -0.000027786 26 1 -0.000001646 -0.000003600 -0.000005716 27 1 -0.000027203 0.000002050 -0.000059235 28 1 -0.000013104 0.000028915 -0.000046088 29 1 -0.000004322 -0.000008250 0.000021355 30 1 0.000009399 -0.000009444 -0.000008905 31 1 0.000028019 0.000001108 -0.000005212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104990 RMS 0.000032648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061778 RMS 0.000014418 Search for a local minimum. Step number 28 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 DE= -6.30D-08 DEPred=-5.21D-07 R= 1.21D-01 Trust test= 1.21D-01 RLast= 8.29D-03 DXMaxT set to 2.60D-01 ITU= 0 0 -1 -1 1 1 1 1 1 1 1 1 1 -1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00051 0.00142 0.00192 0.00322 0.00644 Eigenvalues --- 0.00734 0.00884 0.01937 0.01955 0.02517 Eigenvalues --- 0.02722 0.02802 0.03299 0.03894 0.04273 Eigenvalues --- 0.04626 0.04693 0.05223 0.05284 0.05698 Eigenvalues --- 0.05730 0.05773 0.05811 0.05835 0.05896 Eigenvalues --- 0.05932 0.05966 0.05995 0.06023 0.06046 Eigenvalues --- 0.06371 0.07811 0.08556 0.08810 0.09378 Eigenvalues --- 0.12491 0.13081 0.15007 0.15911 0.15957 Eigenvalues --- 0.15993 0.16000 0.16004 0.16006 0.16007 Eigenvalues --- 0.16013 0.16021 0.16033 0.16080 0.16203 Eigenvalues --- 0.16232 0.16551 0.17009 0.18176 0.21692 Eigenvalues --- 0.22097 0.22469 0.22730 0.23302 0.25028 Eigenvalues --- 0.30608 0.32042 0.32267 0.32639 0.32883 Eigenvalues --- 0.33228 0.33547 0.34580 0.36025 0.36916 Eigenvalues --- 0.38441 0.41254 0.51540 0.57277 0.57459 Eigenvalues --- 0.57535 0.57626 0.57659 0.57714 0.57755 Eigenvalues --- 0.57766 0.57826 0.57848 0.57934 0.57956 Eigenvalues --- 0.58034 0.58237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.36072429D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.74725 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.25275 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00016588 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30401 -0.00004 0.00005 0.00000 0.00005 4.30406 R2 4.29400 -0.00002 0.00004 0.00000 0.00004 4.29405 R3 3.22566 0.00002 -0.00000 0.00000 -0.00000 3.22566 R4 4.38328 -0.00000 -0.00001 0.00000 -0.00001 4.38327 R5 4.41923 0.00001 -0.00004 0.00000 -0.00004 4.41918 R6 4.51087 0.00003 -0.00009 0.00000 -0.00009 4.51078 R7 4.45721 0.00001 -0.00003 0.00000 -0.00003 4.45718 R8 4.37783 0.00002 0.00002 0.00000 0.00002 4.37785 R9 4.02337 0.00005 -0.00006 0.00000 -0.00006 4.02331 R10 3.78054 -0.00004 0.00003 0.00000 0.00003 3.78057 R11 4.02101 0.00001 -0.00005 0.00000 -0.00005 4.02096 R12 2.73347 0.00004 -0.00001 0.00000 -0.00001 2.73347 R13 2.71695 -0.00002 -0.00000 0.00000 -0.00000 2.71695 R14 2.84450 -0.00002 -0.00000 0.00000 -0.00000 2.84449 R15 2.71977 0.00000 -0.00000 0.00000 -0.00000 2.71977 R16 2.83612 0.00001 -0.00001 0.00000 -0.00001 2.83612 R17 2.69927 0.00003 -0.00000 0.00000 -0.00000 2.69926 R18 2.83082 0.00000 -0.00001 0.00000 -0.00001 2.83081 R19 2.73043 0.00000 -0.00001 0.00000 -0.00001 2.73042 R20 2.83201 0.00004 -0.00002 0.00000 -0.00002 2.83199 R21 2.83567 -0.00001 -0.00000 0.00000 -0.00000 2.83567 R22 2.07668 0.00000 -0.00000 0.00000 -0.00000 2.07668 R23 2.08271 0.00001 -0.00000 0.00000 -0.00000 2.08271 R24 2.08469 -0.00002 0.00001 0.00000 0.00001 2.08469 R25 2.07431 -0.00002 0.00001 0.00000 0.00001 2.07431 R26 2.08377 -0.00000 0.00000 0.00000 0.00000 2.08377 R27 2.07903 -0.00003 0.00001 0.00000 0.00001 2.07904 R28 2.08344 -0.00002 0.00000 0.00000 0.00000 2.08345 R29 2.07575 -0.00002 0.00000 0.00000 0.00000 2.07575 R30 2.08404 -0.00001 0.00001 0.00000 0.00001 2.08405 R31 2.07655 -0.00001 -0.00000 0.00000 -0.00000 2.07655 R32 2.08266 -0.00004 0.00001 0.00000 0.00001 2.08267 R33 2.08453 -0.00000 0.00000 0.00000 0.00000 2.08453 R34 2.07695 -0.00003 0.00001 0.00000 0.00001 2.07696 R35 2.07955 -0.00001 0.00000 0.00000 0.00000 2.07955 R36 2.08360 -0.00001 0.00000 0.00000 0.00000 2.08360 A1 1.59703 -0.00001 -0.00001 0.00000 -0.00001 1.59702 A2 1.88614 0.00003 -0.00005 0.00000 -0.00005 1.88609 A3 1.71965 -0.00002 0.00004 0.00000 0.00004 1.71968 A4 2.34103 -0.00001 0.00004 0.00000 0.00004 2.34107 A5 2.53697 -0.00001 0.00001 0.00000 0.00001 2.53698 A6 1.95499 -0.00001 -0.00002 0.00000 -0.00002 1.95498 A7 1.51607 -0.00001 0.00002 0.00000 0.00002 1.51608 A8 1.92153 -0.00001 0.00003 0.00000 0.00003 1.92157 A9 1.61678 0.00002 -0.00004 0.00000 -0.00004 1.61673 A10 1.49611 0.00001 -0.00001 0.00000 -0.00001 1.49610 A11 1.99133 0.00001 0.00002 0.00000 0.00002 1.99136 A12 2.53176 0.00001 0.00000 0.00000 0.00000 2.53176 A13 2.22025 0.00001 -0.00005 0.00000 -0.00005 2.22019 A14 2.51285 -0.00001 0.00002 0.00000 0.00002 2.51287 A15 2.02175 -0.00002 0.00001 0.00000 0.00001 2.02176 A16 1.49266 -0.00002 0.00001 0.00000 0.00001 1.49267 A17 1.52760 -0.00000 0.00002 0.00000 0.00002 1.52762 A18 2.10269 0.00000 0.00003 0.00000 0.00003 2.10272 A19 1.03480 0.00000 0.00001 0.00000 0.00001 1.03481 A20 1.04117 -0.00000 0.00001 0.00000 0.00001 1.04117 A21 1.03566 0.00000 0.00001 0.00000 0.00001 1.03567 A22 1.05058 0.00000 0.00000 0.00000 0.00000 1.05058 A23 1.03529 0.00001 0.00000 0.00000 0.00000 1.03530 A24 1.90118 -0.00000 0.00001 0.00000 0.00001 1.90119 A25 1.73506 0.00001 -0.00001 0.00000 -0.00001 1.73505 A26 1.75429 -0.00001 -0.00001 0.00000 -0.00001 1.75428 A27 1.95362 0.00003 -0.00001 0.00000 -0.00001 1.95361 A28 2.08866 -0.00001 0.00005 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1.89071 A66 1.94917 -0.00000 0.00001 0.00000 0.00001 1.94918 A67 1.92759 -0.00000 0.00002 0.00000 0.00002 1.92760 A68 1.92199 0.00002 -0.00003 0.00000 -0.00003 1.92196 A69 1.89644 -0.00001 0.00001 0.00000 0.00001 1.89644 A70 1.88944 -0.00001 0.00001 0.00000 0.00001 1.88945 A71 1.87731 -0.00000 -0.00002 0.00000 -0.00002 1.87729 A72 1.93944 0.00000 -0.00001 0.00000 -0.00001 1.93943 A73 1.94983 -0.00000 0.00001 0.00000 0.00001 1.94983 A74 1.90996 -0.00001 0.00002 0.00000 0.00002 1.90997 A75 1.88850 0.00001 -0.00000 0.00000 -0.00000 1.88849 A76 1.88876 0.00000 -0.00000 0.00000 -0.00000 1.88876 A77 1.88556 0.00000 -0.00000 0.00000 -0.00000 1.88556 D1 -0.43419 -0.00000 0.00003 0.00000 0.00003 -0.43416 D2 1.51571 -0.00001 0.00006 0.00000 0.00006 1.51577 D3 -2.05544 -0.00002 0.00008 0.00000 0.00008 -2.05536 D4 -1.92637 -0.00001 0.00006 0.00000 0.00006 -1.92631 D5 -2.86279 0.00001 0.00000 0.00000 0.00000 -2.86279 D6 -3.11368 -0.00001 0.00006 0.00000 0.00006 -3.11362 D7 -2.65404 -0.00001 0.00009 0.00000 0.00009 -2.65395 D8 -0.11479 0.00002 -0.00007 0.00000 -0.00007 -0.11486 D9 -2.03247 -0.00001 -0.00002 0.00000 -0.00002 -2.03248 D10 1.60628 -0.00000 -0.00003 0.00000 -0.00003 1.60625 D11 2.22655 0.00001 -0.00002 0.00000 -0.00002 2.22653 D12 2.60729 0.00001 -0.00005 0.00000 -0.00005 2.60724 D13 2.22056 0.00000 -0.00013 0.00000 -0.00013 2.22044 D14 1.40720 -0.00001 -0.00006 0.00000 -0.00006 1.40714 D15 0.84084 -0.00003 0.00004 0.00000 0.00004 0.84089 D16 -0.76341 -0.00002 0.00006 0.00000 0.00006 -0.76335 D17 -3.03929 -0.00001 0.00004 0.00000 0.00004 -3.03925 D18 -2.79875 -0.00002 0.00001 0.00000 0.00001 -2.79874 D19 2.77069 -0.00002 0.00000 0.00000 0.00000 2.77070 D20 1.91483 -0.00000 0.00006 0.00000 0.00006 1.91489 D21 0.37998 -0.00001 0.00009 0.00000 0.00009 0.38007 D22 -1.54475 0.00001 0.00006 0.00000 0.00006 -1.54469 D23 -2.76560 -0.00001 0.00003 0.00000 0.00003 -2.76557 D24 2.78647 -0.00001 0.00003 0.00000 0.00003 2.78650 D25 -2.49460 -0.00003 0.00011 0.00000 0.00011 -2.49449 D26 1.44546 -0.00001 0.00008 0.00000 0.00008 1.44553 D27 -0.47494 0.00001 0.00004 0.00000 0.00004 -0.47490 D28 2.80766 0.00001 0.00001 0.00000 0.00001 2.80767 D29 -2.73761 -0.00000 0.00001 0.00000 0.00001 -2.73760 D30 -1.28200 -0.00001 0.00006 0.00000 0.00006 -1.28195 D31 2.75133 0.00000 0.00012 0.00000 0.00012 2.75145 D32 0.61174 0.00002 0.00001 0.00000 0.00001 0.61176 D33 -2.80146 0.00001 0.00000 0.00000 0.00000 -2.80146 D34 2.74439 -0.00000 0.00000 0.00000 0.00000 2.74439 D35 -0.22473 -0.00002 0.00008 0.00000 0.00008 -0.22465 D36 -1.78692 0.00000 0.00008 0.00000 0.00008 -1.78684 D37 1.68042 0.00001 0.00004 0.00000 0.00004 1.68046 D38 -2.78375 -0.00001 0.00003 0.00000 0.00003 -2.78371 D39 2.77944 -0.00001 0.00002 0.00000 0.00002 2.77947 D40 0.87636 0.00000 -0.00000 0.00000 -0.00000 0.87635 D41 -0.87142 0.00003 -0.00005 0.00000 -0.00005 -0.87147 D42 0.64784 -0.00002 0.00007 0.00000 0.00007 0.64791 D43 0.03824 -0.00000 -0.00002 0.00000 -0.00002 0.03822 D44 3.06173 0.00000 -0.00004 0.00000 -0.00004 3.06170 D45 -3.13901 -0.00001 0.00003 0.00000 0.00003 -3.13897 D46 -0.11551 -0.00001 0.00002 0.00000 0.00002 -0.11549 D47 -0.02527 0.00001 0.00002 0.00000 0.00002 -0.02525 D48 -3.05962 0.00001 -0.00007 0.00000 -0.00007 -3.05968 D49 -3.13186 0.00002 -0.00003 0.00000 -0.00003 -3.13190 D50 0.11698 0.00002 -0.00012 0.00000 -0.00012 0.11686 D51 1.28581 -0.00001 0.00039 0.00000 0.00039 1.28620 D52 -0.80357 -0.00001 0.00038 0.00000 0.00038 -0.80319 D53 -2.89613 0.00000 0.00037 0.00000 0.00037 -2.89577 D54 -0.28076 -0.00001 0.00038 0.00000 0.00038 -0.28038 D55 -2.37014 -0.00001 0.00037 0.00000 0.00037 -2.36977 D56 1.82048 0.00001 0.00036 0.00000 0.00036 1.82084 D57 2.81934 -0.00002 0.00044 0.00000 0.00044 2.81978 D58 0.72996 -0.00002 0.00044 0.00000 0.00044 0.73040 D59 -1.36260 -0.00001 0.00042 0.00000 0.00042 -1.36218 D60 -0.03670 -0.00000 0.00001 0.00000 0.00001 -0.03669 D61 -3.12287 0.00000 -0.00001 0.00000 -0.00001 -3.12288 D62 -3.06218 -0.00001 0.00002 0.00000 0.00002 -3.06216 D63 0.13483 -0.00000 0.00000 0.00000 0.00000 0.13483 D64 -1.19305 0.00000 0.00004 0.00000 0.00004 -1.19300 D65 3.00004 0.00001 0.00003 0.00000 0.00003 3.00007 D66 0.91362 0.00001 0.00003 0.00000 0.00003 0.91365 D67 0.41861 -0.00001 0.00009 0.00000 0.00009 0.41870 D68 -1.67148 -0.00000 0.00007 0.00000 0.00007 -1.67141 D69 2.52528 0.00000 0.00007 0.00000 0.00007 2.52535 D70 -2.86111 -0.00000 0.00007 0.00000 0.00007 -2.86103 D71 1.33199 0.00000 0.00006 0.00000 0.00006 1.33205 D72 -0.75444 0.00001 0.00006 0.00000 0.00006 -0.75438 D73 0.02123 0.00001 0.00000 0.00000 0.00000 0.02123 D74 -3.09485 0.00002 -0.00014 0.00000 -0.00014 -3.09500 D75 3.10958 -0.00000 0.00002 0.00000 0.00002 3.10960 D76 -0.00650 0.00002 -0.00012 0.00000 -0.00012 -0.00662 D77 0.68153 -0.00001 0.00039 0.00000 0.00039 0.68192 D78 -1.43442 -0.00000 0.00039 0.00000 0.00039 -1.43403 D79 2.74779 -0.00000 0.00039 0.00000 0.00039 2.74818 D80 2.22541 -0.00001 0.00041 0.00000 0.00041 2.22581 D81 0.10946 -0.00001 0.00040 0.00000 0.00040 0.10987 D82 -1.99152 -0.00001 0.00041 0.00000 0.00041 -1.99111 D83 -0.85258 -0.00000 0.00038 0.00000 0.00038 -0.85220 D84 -2.96853 0.00000 0.00038 0.00000 0.00038 -2.96815 D85 1.21368 0.00000 0.00038 0.00000 0.00038 1.21406 D86 0.00260 -0.00001 -0.00001 0.00000 -0.00001 0.00258 D87 3.03720 -0.00001 0.00007 0.00000 0.00007 3.03727 D88 3.11779 -0.00003 0.00013 0.00000 0.00013 3.11792 D89 -0.13079 -0.00002 0.00022 0.00000 0.00022 -0.13057 D90 1.31105 -0.00001 0.00038 0.00000 0.00038 1.31143 D91 -0.80143 -0.00000 0.00035 0.00000 0.00035 -0.80108 D92 -2.87232 -0.00001 0.00038 0.00000 0.00038 -2.87194 D93 2.89038 -0.00002 0.00043 0.00000 0.00043 2.89081 D94 0.77790 -0.00001 0.00040 0.00000 0.00040 0.77830 D95 -1.29299 -0.00002 0.00043 0.00000 0.00043 -1.29256 D96 -0.22079 -0.00000 0.00026 0.00000 0.00026 -0.22053 D97 -2.33327 0.00001 0.00023 0.00000 0.00023 -2.33304 D98 1.87902 -0.00000 0.00026 0.00000 0.00026 1.87928 D99 1.19405 0.00001 -0.00000 0.00000 -0.00000 1.19405 D100 -0.91696 -0.00000 0.00000 0.00000 0.00000 -0.91696 D101 -3.00432 0.00000 -0.00000 0.00000 -0.00000 -3.00432 D102 -0.42162 0.00000 0.00006 0.00000 0.00006 -0.42157 D103 -2.53264 -0.00000 0.00007 0.00000 0.00007 -2.53257 D104 1.66319 -0.00000 0.00006 0.00000 0.00006 1.66325 D105 2.84625 0.00000 -0.00005 0.00000 -0.00005 2.84620 D106 0.73523 -0.00000 -0.00004 0.00000 -0.00004 0.73519 D107 -1.35213 -0.00000 -0.00005 0.00000 -0.00005 -1.35217 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000712 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-1.499382D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2776 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2723 -DE/DX = 0.0 ! ! R3 R(1,6) 1.7069 -DE/DX = 0.0 ! ! R4 R(1,7) 2.3195 -DE/DX = 0.0 ! ! R5 R(1,8) 2.3386 -DE/DX = 0.0 ! ! R6 R(1,9) 2.387 -DE/DX = 0.0 ! ! R7 R(1,10) 2.3587 -DE/DX = 0.0 ! ! R8 R(1,11) 2.3166 -DE/DX = 0.0 ! ! R9 R(2,3) 2.1291 -DE/DX = 0.0 ! ! R10 R(3,4) 2.0006 -DE/DX = 0.0 ! ! R11 R(4,5) 2.1278 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4465 -DE/DX = 0.0 ! ! R13 R(7,11) 1.4378 -DE/DX = 0.0 ! ! R14 R(7,12) 1.5052 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4392 -DE/DX = 0.0 ! ! R16 R(8,13) 1.5008 -DE/DX = 0.0 ! ! R17 R(9,10) 1.4284 -DE/DX = 0.0 ! ! R18 R(9,14) 1.498 -DE/DX = 0.0 ! ! R19 R(10,11) 1.4449 -DE/DX = 0.0 ! ! R20 R(10,15) 1.4986 -DE/DX = 0.0 ! ! R21 R(11,16) 1.5006 -DE/DX = 0.0 ! ! R22 R(12,17) 1.0989 -DE/DX = 0.0 ! ! R23 R(12,18) 1.1021 -DE/DX = 0.0 ! ! R24 R(12,19) 1.1032 -DE/DX = 0.0 ! ! R25 R(13,20) 1.0977 -DE/DX = 0.0 ! ! R26 R(13,21) 1.1027 -DE/DX = 0.0 ! ! R27 R(13,22) 1.1002 -DE/DX = 0.0 ! ! R28 R(14,23) 1.1025 -DE/DX = 0.0 ! ! R29 R(14,24) 1.0984 -DE/DX = 0.0 ! ! R30 R(14,25) 1.1028 -DE/DX = 0.0 ! ! R31 R(15,26) 1.0989 -DE/DX = 0.0 ! ! R32 R(15,27) 1.1021 -DE/DX = 0.0 ! ! R33 R(15,28) 1.1031 -DE/DX = 0.0 ! ! R34 R(16,29) 1.0991 -DE/DX = 0.0 ! ! R35 R(16,30) 1.1005 -DE/DX = 0.0 ! ! R36 R(16,31) 1.1026 -DE/DX = 0.0 ! ! A1 A(2,1,5) 91.5032 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.0678 -DE/DX = 0.0 ! ! A3 A(2,1,7) 98.5285 -DE/DX = 0.0 ! ! A4 A(2,1,8) 134.1313 -DE/DX = 0.0 ! ! A5 A(2,1,9) 145.3576 -DE/DX = 0.0 ! ! A6 A(2,1,10) 112.0129 -DE/DX = 0.0 ! ! A7 A(2,1,11) 86.8642 -DE/DX = 0.0 ! ! A8 A(5,1,6) 110.0957 -DE/DX = 0.0 ! ! A9 A(5,1,7) 92.6345 -DE/DX = 0.0 ! ! A10 A(5,1,8) 85.7207 -DE/DX = 0.0 ! ! A11 A(5,1,9) 114.095 -DE/DX = 0.0 ! ! A12 A(5,1,10) 145.059 -DE/DX = 0.0 ! ! A13 A(5,1,11) 127.2107 -DE/DX = 0.0 ! ! A14 A(6,1,7) 143.9756 -DE/DX = 0.0 ! ! A15 A(6,1,8) 115.8378 -DE/DX = 0.0 ! ! A16 A(6,1,9) 85.5232 -DE/DX = 0.0 ! ! A17 A(6,1,10) 87.5252 -DE/DX = 0.0 ! ! A18 A(6,1,11) 120.4752 -DE/DX = 0.0 ! ! A19 A(7,1,9) 59.2896 -DE/DX = 0.0 ! ! A20 A(7,1,10) 59.6544 -DE/DX = 0.0 ! ! A21 A(8,1,10) 59.339 -DE/DX = 0.0 ! ! A22 A(8,1,11) 60.1936 -DE/DX = 0.0 ! ! A23 A(9,1,11) 59.318 -DE/DX = 0.0 ! ! A24 A(1,2,3) 108.9297 -DE/DX = 0.0 ! ! A25 A(2,3,4) 99.4117 -DE/DX = 0.0 ! ! A26 A(3,4,5) 100.5132 -DE/DX = 0.0 ! ! A27 A(1,5,4) 111.9344 -DE/DX = 0.0 ! ! A28 A(1,7,12) 119.6713 -DE/DX = 0.0 ! ! A29 A(8,7,11) 108.0731 -DE/DX = 0.0 ! ! A30 A(8,7,12) 126.6739 -DE/DX = 0.0 ! ! A31 A(11,7,12) 125.219 -DE/DX = 0.0 ! ! A32 A(1,8,13) 125.7474 -DE/DX = 0.0 ! ! A33 A(7,8,9) 107.6027 -DE/DX = 0.0 ! ! A34 A(7,8,13) 126.6778 -DE/DX = 0.0 ! ! A35 A(9,8,13) 125.3446 -DE/DX = 0.0 ! ! A36 A(1,9,14) 121.434 -DE/DX = 0.0 ! ! A37 A(8,9,10) 108.3537 -DE/DX = 0.0 ! ! A38 A(8,9,14) 127.3748 -DE/DX = 0.0 ! ! A39 A(10,9,14) 124.1913 -DE/DX = 0.0 ! ! A40 A(1,10,15) 120.6585 -DE/DX = 0.0 ! ! A41 A(9,10,11) 108.2596 -DE/DX = 0.0 ! ! A42 A(9,10,15) 124.5031 -DE/DX = 0.0 ! ! A43 A(11,10,15) 127.2189 -DE/DX = 0.0 ! ! A44 A(1,11,16) 124.9987 -DE/DX = 0.0 ! ! A45 A(7,11,10) 107.6633 -DE/DX = 0.0 ! ! A46 A(7,11,16) 126.1068 -DE/DX = 0.0 ! ! A47 A(10,11,16) 125.9163 -DE/DX = 0.0 ! ! A48 A(7,12,17) 111.1648 -DE/DX = 0.0 ! ! A49 A(7,12,18) 111.2207 -DE/DX = -0.0001 ! ! A50 A(7,12,19) 110.4348 -DE/DX = 0.0 ! ! A51 A(17,12,18) 107.4689 -DE/DX = 0.0 ! ! A52 A(17,12,19) 108.4238 -DE/DX = 0.0 ! ! A53 A(18,12,19) 107.9992 -DE/DX = 0.0 ! ! A54 A(8,13,20) 111.5075 -DE/DX = 0.0 ! ! A55 A(8,13,21) 109.5291 -DE/DX = 0.0 ! ! A56 A(8,13,22) 111.3938 -DE/DX = 0.0 ! ! A57 A(20,13,21) 108.2158 -DE/DX = 0.0 ! ! A58 A(20,13,22) 107.9732 -DE/DX = 0.0 ! ! A59 A(21,13,22) 108.1046 -DE/DX = 0.0 ! ! A60 A(9,14,23) 110.4759 -DE/DX = 0.0 ! ! A61 A(9,14,24) 111.8188 -DE/DX = 0.0 ! ! A62 A(9,14,25) 109.9485 -DE/DX = 0.0 ! ! A63 A(23,14,24) 108.7214 -DE/DX = 0.0 ! ! A64 A(23,14,25) 107.4175 -DE/DX = 0.0 ! ! A65 A(24,14,25) 108.3301 -DE/DX = 0.0 ! ! A66 A(10,15,26) 111.6793 -DE/DX = 0.0 ! ! A67 A(10,15,27) 110.4426 -DE/DX = 0.0 ! ! A68 A(10,15,28) 110.1217 -DE/DX = 0.0 ! ! A69 A(26,15,27) 108.6578 -DE/DX = 0.0 ! ! A70 A(26,15,28) 108.2569 -DE/DX = 0.0 ! ! A71 A(27,15,28) 107.5617 -DE/DX = 0.0 ! ! A72 A(11,16,29) 111.1216 -DE/DX = 0.0 ! ! A73 A(11,16,30) 111.7168 -DE/DX = 0.0 ! ! A74 A(11,16,31) 109.4324 -DE/DX = 0.0 ! ! A75 A(29,16,30) 108.2029 -DE/DX = 0.0 ! ! A76 A(29,16,31) 108.2181 -DE/DX = 0.0 ! ! A77 A(30,16,31) 108.0348 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -24.8775 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 86.844 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -117.7681 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -110.3729 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) -164.0261 -DE/DX = 0.0 ! ! D6 D(10,1,2,3) -178.4008 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -152.065 -DE/DX = 0.0 ! ! D8 D(2,1,5,4) -6.5772 -DE/DX = 0.0 ! ! D9 D(6,1,5,4) -116.4518 -DE/DX = 0.0 ! ! D10 D(7,1,5,4) 92.0333 -DE/DX = 0.0 ! ! D11 D(8,1,5,4) 127.5719 -DE/DX = 0.0 ! ! D12 D(9,1,5,4) 149.3866 -DE/DX = 0.0 ! ! D13 D(10,1,5,4) 127.229 -DE/DX = 0.0 ! ! D14 D(11,1,5,4) 80.6266 -DE/DX = 0.0 ! ! D15 D(2,1,7,12) 48.1768 -DE/DX = 0.0 ! ! D16 D(5,1,7,12) -43.7404 -DE/DX = 0.0 ! ! D17 D(6,1,7,12) -174.1388 -DE/DX = 0.0 ! ! D18 D(9,1,7,12) -160.3567 -DE/DX = 0.0 ! ! D19 D(10,1,7,12) 158.749 -DE/DX = 0.0 ! ! D20 D(2,1,8,13) 109.7115 -DE/DX = 0.0 ! ! D21 D(5,1,8,13) 21.7711 -DE/DX = 0.0 ! ! D22 D(6,1,8,13) -88.5075 -DE/DX = 0.0 ! ! D23 D(10,1,8,13) -158.4572 -DE/DX = 0.0 ! ! D24 D(11,1,8,13) 159.6527 -DE/DX = 0.0 ! ! D25 D(2,1,9,14) -142.9301 -DE/DX = 0.0 ! ! D26 D(5,1,9,14) 82.8185 -DE/DX = 0.0 ! ! D27 D(6,1,9,14) -27.212 -DE/DX = 0.0 ! ! D28 D(7,1,9,14) 160.867 -DE/DX = 0.0 ! ! D29 D(11,1,9,14) -156.8532 -DE/DX = 0.0 ! ! D30 D(2,1,10,15) -73.4535 -DE/DX = 0.0 ! ! D31 D(5,1,10,15) 157.6395 -DE/DX = 0.0 ! ! D32 D(6,1,10,15) 35.0504 -DE/DX = 0.0 ! ! D33 D(7,1,10,15) -160.5116 -DE/DX = 0.0 ! ! D34 D(8,1,10,15) 157.242 -DE/DX = 0.0 ! ! D35 D(2,1,11,16) -12.8761 -DE/DX = 0.0 ! ! D36 D(5,1,11,16) -102.3827 -DE/DX = 0.0 ! ! D37 D(6,1,11,16) 96.2809 -DE/DX = 0.0 ! ! D38 D(8,1,11,16) -159.4971 -DE/DX = 0.0 ! ! D39 D(9,1,11,16) 159.2504 -DE/DX = 0.0 ! ! D40 D(1,2,3,4) 50.2117 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) -49.9289 -DE/DX = 0.0 ! ! D42 D(3,4,5,1) 37.1183 -DE/DX = 0.0 ! ! D43 D(11,7,8,9) 2.1908 -DE/DX = 0.0 ! ! D44 D(11,7,8,13) 175.4242 -DE/DX = 0.0 ! ! D45 D(12,7,8,9) -179.8518 -DE/DX = 0.0 ! ! D46 D(12,7,8,13) -6.6185 -DE/DX = 0.0 ! ! D47 D(8,7,11,10) -1.448 -DE/DX = 0.0 ! ! D48 D(8,7,11,16) -175.3031 -DE/DX = 0.0 ! ! D49 D(12,7,11,10) -179.4426 -DE/DX = 0.0 ! ! D50 D(12,7,11,16) 6.7023 -DE/DX = 0.0 ! ! D51 D(1,7,12,17) 73.6715 -DE/DX = 0.0 ! ! D52 D(1,7,12,18) -46.0411 -DE/DX = 0.0 ! ! D53 D(1,7,12,19) -165.9362 -DE/DX = 0.0 ! ! D54 D(8,7,12,17) -16.0864 -DE/DX = 0.0 ! ! D55 D(8,7,12,18) -135.799 -DE/DX = 0.0 ! ! D56 D(8,7,12,19) 104.3058 -DE/DX = 0.0 ! ! D57 D(11,7,12,17) 161.5364 -DE/DX = 0.0 ! ! D58 D(11,7,12,18) 41.8238 -DE/DX = 0.0 ! ! D59 D(11,7,12,19) -78.0713 -DE/DX = 0.0 ! ! D60 D(7,8,9,10) -2.1026 -DE/DX = 0.0 ! ! D61 D(7,8,9,14) -178.9274 -DE/DX = 0.0 ! ! D62 D(13,8,9,10) -175.45 -DE/DX = 0.0 ! ! D63 D(13,8,9,14) 7.7253 -DE/DX = 0.0 ! ! D64 D(1,8,13,20) -68.3567 -DE/DX = 0.0 ! ! D65 D(1,8,13,21) 171.8898 -DE/DX = 0.0 ! ! D66 D(1,8,13,22) 52.3466 -DE/DX = 0.0 ! ! D67 D(7,8,13,20) 23.9847 -DE/DX = 0.0 ! ! D68 D(7,8,13,21) -95.7688 -DE/DX = 0.0 ! ! D69 D(7,8,13,22) 144.688 -DE/DX = 0.0 ! ! D70 D(9,8,13,20) -163.9293 -DE/DX = 0.0 ! ! D71 D(9,8,13,21) 76.3172 -DE/DX = 0.0 ! ! D72 D(9,8,13,22) -43.226 -DE/DX = 0.0 ! ! D73 D(8,9,10,11) 1.2162 -DE/DX = 0.0 ! ! D74 D(8,9,10,15) -177.3221 -DE/DX = 0.0 ! ! D75 D(14,9,10,11) 178.1658 -DE/DX = 0.0 ! ! D76 D(14,9,10,15) -0.3725 -DE/DX = 0.0 ! ! D77 D(1,9,14,23) 39.0485 -DE/DX = 0.0 ! ! D78 D(1,9,14,24) -82.1861 -DE/DX = 0.0 ! ! D79 D(1,9,14,25) 157.4367 -DE/DX = 0.0 ! ! D80 D(8,9,14,23) 127.5064 -DE/DX = 0.0 ! ! D81 D(8,9,14,24) 6.2718 -DE/DX = 0.0 ! ! D82 D(8,9,14,25) -114.1054 -DE/DX = 0.0 ! ! D83 D(10,9,14,23) -48.8495 -DE/DX = 0.0 ! ! D84 D(10,9,14,24) -170.0842 -DE/DX = 0.0 ! ! D85 D(10,9,14,25) 69.5386 -DE/DX = 0.0 ! ! D86 D(9,10,11,7) 0.1489 -DE/DX = 0.0 ! ! D87 D(9,10,11,16) 174.0189 -DE/DX = 0.0 ! ! D88 D(15,10,11,7) 178.6362 -DE/DX = 0.0 ! ! D89 D(15,10,11,16) -7.4938 -DE/DX = 0.0 ! ! D90 D(1,10,15,26) 75.1179 -DE/DX = 0.0 ! ! D91 D(1,10,15,27) -45.9184 -DE/DX = 0.0 ! ! D92 D(1,10,15,28) -164.5717 -DE/DX = 0.0 ! ! D93 D(9,10,15,26) 165.6064 -DE/DX = 0.0 ! ! D94 D(9,10,15,27) 44.5701 -DE/DX = 0.0 ! ! D95 D(9,10,15,28) -74.0831 -DE/DX = 0.0 ! ! D96 D(11,10,15,26) -12.6503 -DE/DX = 0.0 ! ! D97 D(11,10,15,27) -133.6866 -DE/DX = 0.0 ! ! D98 D(11,10,15,28) 107.6601 -DE/DX = 0.0 ! ! D99 D(1,11,16,29) 68.4142 -DE/DX = 0.0 ! ! D100 D(1,11,16,30) -52.5381 -DE/DX = 0.0 ! ! D101 D(1,11,16,31) -172.1347 -DE/DX = 0.0 ! ! D102 D(7,11,16,29) -24.1573 -DE/DX = 0.0 ! ! D103 D(7,11,16,30) -145.1096 -DE/DX = 0.0 ! ! D104 D(7,11,16,31) 95.2938 -DE/DX = 0.0 ! ! D105 D(10,11,16,29) 163.0779 -DE/DX = 0.0 ! ! D106 D(10,11,16,30) 42.1255 -DE/DX = 0.0 ! ! D107 D(10,11,16,31) -77.4711 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.069546 -1.976812 10.736865 2 16 0 1.996203 0.070796 10.368085 3 16 0 4.008513 0.053579 11.063260 4 16 0 4.652411 -1.611352 10.160096 5 16 0 3.112047 -2.972200 10.710560 6 8 0 0.430371 -1.991356 12.319555 7 6 0 0.637937 -2.560859 8.533951 8 6 0 0.390835 -3.731132 9.347425 9 6 0 -0.735555 -3.441864 10.195357 10 6 0 -1.150384 -2.097407 9.949074 11 6 0 -0.300950 -1.542810 8.920208 12 6 0 1.715408 -2.399079 7.495377 13 6 0 1.066582 -5.065760 9.226728 14 6 0 -1.351207 -4.337310 11.226457 15 6 0 -2.259489 -1.403771 10.680282 16 6 0 -0.468079 -0.201143 8.269273 17 1 0 2.490804 -3.170098 7.604657 18 1 0 2.209775 -1.417948 7.582913 19 1 0 1.287682 -2.476016 6.481418 20 1 0 2.051954 -4.976402 8.751387 21 1 0 0.446628 -5.738489 8.611095 22 1 0 1.206178 -5.535450 10.211763 23 1 0 -1.425871 -3.815899 12.195006 24 1 0 -0.770179 -5.258979 11.366094 25 1 0 -2.373963 -4.614948 10.921309 26 1 0 -2.239287 -0.317929 10.512847 27 1 0 -2.185298 -1.594983 11.763124 28 1 0 -3.236252 -1.787685 10.340658 29 1 0 0.452183 0.105819 7.752687 30 1 0 -0.726915 0.577697 9.002352 31 1 0 -1.280130 -0.253011 7.525236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.277584 0.000000 3 S 3.586997 2.129074 0.000000 4 S 3.647347 3.150923 2.000576 0.000000 5 S 2.272289 3.259174 3.175435 2.127825 0.000000 6 O 1.706946 3.242304 4.308496 4.757445 3.277545 7 C 2.319532 3.483467 4.959181 4.434176 3.320851 8 C 2.338554 4.251307 5.509603 4.828554 3.136736 9 C 2.387048 4.453214 5.956304 5.690535 3.910250 10 C 2.358654 3.844176 5.699331 5.826938 4.417402 11 C 2.316648 3.158636 5.070759 5.106642 4.110603 12 C 3.332070 3.798891 4.899352 4.043170 3.551967 13 C 3.438332 5.343323 6.183482 5.065795 3.281567 14 C 3.416387 5.601193 6.930595 6.679177 4.695776 15 C 3.378469 4.514724 6.446580 6.934554 5.595917 16 C 3.406802 3.248330 5.283098 5.637669 5.143533 17 H 3.640691 4.287721 4.965629 3.692222 3.173601 18 H 3.399980 3.165305 4.184934 3.556086 3.607211 19 H 4.290177 4.700471 5.898733 5.059813 4.632510 20 H 3.728913 5.300097 5.871422 4.480000 2.996496 21 H 4.365449 6.263863 7.228292 6.092723 4.377736 22 H 3.599765 5.663794 6.309943 5.222809 3.232860 23 H 3.425715 5.491323 6.766553 6.778377 4.848516 24 H 3.814858 6.087314 7.151984 6.645607 4.553104 25 H 4.341836 6.431221 7.908938 7.679256 5.730562 26 H 3.708160 4.255754 6.282991 7.020888 5.976706 27 H 3.434095 4.712314 6.447547 7.023121 5.573731 28 H 4.328123 5.552773 7.509929 7.892699 6.468446 29 H 3.691044 3.037356 4.859023 5.136750 5.029720 30 H 3.572299 3.088292 5.190984 5.921946 5.500670 31 H 4.336707 4.349827 6.370350 6.631939 6.068896 6 7 8 9 10 6 O 0.000000 7 C 3.833825 0.000000 8 C 3.444117 1.446491 0.000000 9 C 2.824106 2.328716 1.439243 0.000000 10 C 2.851178 2.327112 2.325165 1.428392 0.000000 11 C 3.505935 1.437750 2.334487 2.328366 1.444881 12 C 5.009017 1.505242 2.637980 3.792692 3.784759 13 C 4.407074 2.634047 1.500811 2.612083 3.774631 14 C 3.142036 3.789731 2.633045 1.498005 2.586350 15 C 3.204344 3.786907 3.770588 2.590627 1.498636 16 C 4.518502 2.619463 3.789586 3.779367 2.623564 17 H 5.278738 2.160527 2.786013 4.146682 4.461525 18 H 5.092235 2.163654 3.431161 4.426745 4.165459 19 H 5.920619 2.154590 3.254788 4.338167 4.255837 20 H 4.926648 2.807414 2.159926 3.494291 4.469680 21 H 5.271996 3.184318 2.138873 3.030170 4.195010 22 H 4.195863 3.462100 2.160423 2.855468 4.176425 23 H 2.605783 4.386086 3.378805 2.148263 2.841359 24 H 3.609400 4.157363 2.785192 2.161881 3.485404 25 H 4.086883 4.357786 3.301871 2.141848 2.963174 26 H 3.632028 4.150323 4.463821 3.481520 2.161040 27 H 2.703415 4.396718 4.127371 2.823228 2.148081 28 H 4.171528 4.344114 4.233114 3.001817 2.144787 29 H 5.025426 2.784969 4.155616 4.468043 3.499506 30 H 4.352377 3.454382 4.464800 4.192875 2.869110 31 H 5.378955 3.165857 4.267296 4.194627 3.048544 11 12 13 14 15 11 C 0.000000 12 C 2.613243 0.000000 13 C 3.791473 3.244956 0.000000 14 C 3.772407 5.204020 3.221065 0.000000 15 C 2.636867 5.189804 5.156135 3.119124 0.000000 16 C 1.500573 3.193345 5.190029 5.160691 3.235495 17 H 3.488929 1.098931 2.872814 5.407483 5.928293 18 H 2.847400 1.102125 4.161196 5.871855 5.437667 19 H 3.056521 1.103169 3.780527 5.739647 5.600232 20 H 4.165838 2.886766 1.097676 4.256280 5.922236 21 H 4.272955 3.742498 1.102684 3.469240 5.513110 22 H 4.458780 4.180298 1.100177 3.000894 5.413052 23 H 4.142062 5.827652 4.072486 1.102511 2.967772 24 H 4.473526 5.416606 2.826289 1.098438 4.189392 25 H 4.211866 5.776681 3.861630 1.102827 3.222243 26 H 2.791771 5.392210 5.926615 4.177721 1.098861 27 H 3.411108 5.837443 5.390205 2.916175 1.102094 28 H 3.270113 5.743550 5.522771 3.292206 1.103087 29 H 2.155990 2.817172 5.412533 5.921207 4.266479 30 H 2.164427 4.134865 5.925840 5.430808 3.015037 31 H 2.137364 3.685071 5.618246 5.512312 3.498244 16 17 18 19 20 16 C 0.000000 17 H 4.243983 0.000000 18 H 3.020365 1.774678 0.000000 19 H 3.384401 1.786314 1.784112 0.000000 20 H 5.420895 2.184105 3.748712 3.462485 0.000000 21 H 5.622786 3.433396 4.778381 3.985803 1.782563 22 H 5.918719 3.747286 4.987172 4.825168 1.777799 23 H 5.421734 6.068665 6.343461 6.465581 5.029965 24 H 5.938288 5.398689 6.160041 5.986629 3.857587 25 H 5.490661 6.062486 6.509713 6.139651 4.942465 26 H 2.860846 6.242291 5.439550 5.774883 6.574106 27 H 4.135048 6.452888 6.068127 6.382337 6.201521 28 H 3.804015 6.495840 6.115642 5.986110 6.376427 29 H 1.099077 3.861284 2.332341 2.996673 5.420852 30 H 1.100451 5.133540 3.823814 4.442845 6.215554 31 H 1.102592 4.768191 3.679652 3.553163 5.909032 21 22 23 24 25 21 H 0.000000 22 H 1.783334 0.000000 23 H 4.477390 3.717229 0.000000 24 H 3.049683 2.305408 1.788716 0.000000 25 H 3.815124 3.764066 1.777543 1.784582 0.000000 26 H 6.341393 6.259745 3.965741 5.224967 4.318489 27 H 5.833606 5.425505 2.386571 3.947792 3.140769 28 H 5.671318 5.813565 3.290857 4.379831 3.012327 29 H 5.907015 6.199958 6.216201 6.582699 6.349245 30 H 6.436186 6.524575 5.475880 6.297295 5.775701 31 H 5.852457 6.426766 5.875556 6.330241 5.635271 26 27 28 29 30 26 H 0.000000 27 H 1.788008 0.000000 28 H 1.784312 1.779058 0.000000 29 H 3.878410 5.092410 4.887485 0.000000 30 H 2.317544 3.803851 3.699036 1.781742 0.000000 31 H 3.138474 4.536509 3.756094 1.783648 1.782693 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.168940 -0.108603 -0.453651 2 16 0 1.415164 -1.622016 0.168911 3 16 0 3.326646 -0.913181 -0.444886 4 16 0 3.241791 0.942144 0.298670 5 16 0 1.355541 1.576405 -0.454600 6 8 0 -0.645916 -0.468867 -2.052515 7 6 0 -0.951833 0.457119 1.655204 8 6 0 -1.549433 1.376346 0.711682 9 6 0 -2.422143 0.615951 -0.143652 10 6 0 -2.330600 -0.759869 0.229233 11 6 0 -1.417809 -0.866978 1.344141 12 6 0 0.026988 0.798876 2.746472 13 6 0 -1.423553 2.871866 0.714629 14 6 0 -3.243548 1.125060 -1.288256 15 6 0 -3.047391 -1.877338 -0.466026 16 6 0 -1.128609 -2.113176 2.128408 17 1 0 0.470151 1.791504 2.585393 18 1 0 0.852837 0.070024 2.784239 19 1 0 -0.475023 0.796421 3.728796 20 1 0 -0.513779 3.198120 1.234976 21 1 0 -2.292569 3.313912 1.229718 22 1 0 -1.391910 3.273957 -0.308948 23 1 0 -3.047001 0.533088 -2.197360 24 1 0 -3.033625 2.181594 -1.503276 25 1 0 -4.316772 1.025200 -1.054920 26 1 0 -2.641860 -2.858414 -0.182249 27 1 0 -2.966423 -1.765226 -1.559409 28 1 0 -4.119731 -1.858913 -0.208058 29 1 0 -0.202241 -2.008725 2.710561 30 1 0 -1.025961 -2.991694 1.473685 31 1 0 -1.956963 -2.305423 2.830248 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5161300 0.2806985 0.2594427 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 1-A. Alpha occ. eigenvalues -- -88.62376 -88.62241 -88.60290 -88.60264 -19.06554 Alpha occ. eigenvalues -- -10.19144 -10.19107 -10.18516 -10.18437 -10.17912 Alpha occ. eigenvalues -- -10.14984 -10.14962 -10.14867 -10.14838 -10.14764 Alpha occ. eigenvalues -- -7.95722 -7.95605 -7.93767 -7.93744 -5.89839 Alpha occ. eigenvalues -- -5.89720 -5.89384 -5.89283 -5.88528 -5.88388 Alpha occ. eigenvalues -- -5.87909 -5.87866 -5.87097 -5.87088 -5.86868 Alpha occ. eigenvalues -- -5.86833 -3.25945 -1.83560 -1.80989 -1.79943 Alpha occ. eigenvalues -- -0.95892 -0.92663 -0.81277 -0.80264 -0.80064 Alpha occ. eigenvalues -- -0.73057 -0.72977 -0.72222 -0.71479 -0.65847 Alpha occ. eigenvalues -- -0.63566 -0.63411 -0.56003 -0.52514 -0.52309 Alpha occ. eigenvalues -- -0.47093 -0.46450 -0.43124 -0.42469 -0.42343 Alpha occ. eigenvalues -- -0.42052 -0.41534 -0.40034 -0.39679 -0.38741 Alpha occ. eigenvalues -- -0.38698 -0.38587 -0.37929 -0.37868 -0.37547 Alpha occ. eigenvalues -- -0.37070 -0.36561 -0.36180 -0.35604 -0.34629 Alpha occ. eigenvalues -- -0.33564 -0.33435 -0.31063 -0.30887 -0.29702 Alpha occ. eigenvalues -- -0.26523 -0.25341 -0.24321 -0.22779 -0.20797 Alpha occ. eigenvalues -- -0.19515 Alpha virt. eigenvalues -- -0.10435 -0.09621 -0.05762 -0.04959 -0.04058 Alpha virt. eigenvalues -- -0.02112 -0.01055 0.00655 0.01585 0.02846 Alpha virt. eigenvalues -- 0.04428 0.04833 0.06018 0.06794 0.07515 Alpha virt. eigenvalues -- 0.07804 0.08730 0.09594 0.09893 0.10221 Alpha virt. eigenvalues -- 0.11330 0.11697 0.12440 0.13006 0.13497 Alpha virt. eigenvalues -- 0.13836 0.14525 0.14795 0.15142 0.15432 Alpha virt. eigenvalues -- 0.16062 0.16670 0.17722 0.17895 0.18338 Alpha virt. eigenvalues -- 0.18779 0.19233 0.19565 0.20244 0.21192 Alpha virt. eigenvalues -- 0.21505 0.21745 0.22127 0.22605 0.23626 Alpha virt. eigenvalues -- 0.23931 0.24655 0.25074 0.25560 0.26318 Alpha virt. eigenvalues -- 0.26789 0.27286 0.27928 0.28634 0.29285 Alpha virt. eigenvalues -- 0.29918 0.30098 0.30573 0.31727 0.32056 Alpha virt. eigenvalues -- 0.32924 0.33154 0.33542 0.34607 0.34965 Alpha virt. eigenvalues -- 0.36078 0.36426 0.36977 0.37591 0.38648 Alpha virt. eigenvalues -- 0.39493 0.39984 0.40255 0.40800 0.41412 Alpha virt. eigenvalues -- 0.41977 0.42190 0.42680 0.43000 0.43497 Alpha virt. eigenvalues -- 0.43580 0.43951 0.44146 0.44419 0.44834 Alpha virt. eigenvalues -- 0.45480 0.45988 0.47143 0.47601 0.47676 Alpha virt. eigenvalues -- 0.48131 0.48574 0.48976 0.49624 0.50392 Alpha virt. eigenvalues -- 0.50815 0.51012 0.51810 0.52314 0.53007 Alpha virt. eigenvalues -- 0.53454 0.54187 0.54867 0.55659 0.56392 Alpha virt. eigenvalues -- 0.56606 0.57931 0.58168 0.59189 0.59250 Alpha virt. eigenvalues -- 0.60161 0.60888 0.61296 0.62306 0.62702 Alpha virt. eigenvalues -- 0.63408 0.63808 0.65481 0.66343 0.67007 Alpha virt. eigenvalues -- 0.67895 0.68525 0.68890 0.69525 0.70884 Alpha virt. eigenvalues -- 0.71523 0.72558 0.74275 0.74340 0.74884 Alpha virt. eigenvalues -- 0.75654 0.76186 0.77014 0.77828 0.78193 Alpha virt. eigenvalues -- 0.80935 0.81305 0.83339 0.84005 0.84637 Alpha virt. eigenvalues -- 0.85428 0.86107 0.87830 0.88342 0.88603 Alpha virt. eigenvalues -- 0.89717 0.91316 0.91982 0.92510 0.93578 Alpha virt. eigenvalues -- 0.93774 0.94476 0.94817 0.95158 0.95698 Alpha virt. eigenvalues -- 0.97626 0.98437 0.98993 1.00739 1.00874 Alpha virt. eigenvalues -- 1.01154 1.01872 1.03541 1.03877 1.04988 Alpha virt. eigenvalues -- 1.05570 1.06711 1.07143 1.08325 1.09100 Alpha virt. eigenvalues -- 1.09322 1.09786 1.11028 1.12014 1.12373 Alpha virt. eigenvalues -- 1.12590 1.13611 1.15021 1.15526 1.15808 Alpha virt. eigenvalues -- 1.17105 1.17894 1.18490 1.20505 1.20975 Alpha virt. eigenvalues -- 1.21634 1.22479 1.22788 1.23701 1.24662 Alpha virt. eigenvalues -- 1.26446 1.27500 1.27629 1.28516 1.29319 Alpha virt. eigenvalues -- 1.29415 1.30713 1.32904 1.33909 1.34560 Alpha virt. eigenvalues -- 1.34579 1.36271 1.37054 1.37941 1.38655 Alpha virt. eigenvalues -- 1.39948 1.40239 1.40466 1.41233 1.43944 Alpha virt. eigenvalues -- 1.44276 1.45356 1.46301 1.47369 1.47982 Alpha virt. eigenvalues -- 1.48507 1.49747 1.49869 1.50821 1.51385 Alpha virt. eigenvalues -- 1.51861 1.52681 1.52761 1.53941 1.54137 Alpha virt. eigenvalues -- 1.54391 1.55071 1.55694 1.56581 1.57037 Alpha virt. eigenvalues -- 1.57176 1.57548 1.57927 1.58934 1.59111 Alpha virt. eigenvalues -- 1.59709 1.60035 1.61100 1.61270 1.61632 Alpha virt. eigenvalues -- 1.62498 1.62943 1.63143 1.63659 1.64687 Alpha virt. eigenvalues -- 1.65301 1.66065 1.66653 1.67348 1.67973 Alpha virt. eigenvalues -- 1.68339 1.68528 1.69423 1.69810 1.70514 Alpha virt. eigenvalues -- 1.70837 1.71924 1.72557 1.72636 1.73777 Alpha virt. eigenvalues -- 1.74825 1.74966 1.75098 1.76272 1.76333 Alpha virt. eigenvalues -- 1.77978 1.78297 1.78612 1.79100 1.80369 Alpha virt. eigenvalues -- 1.80865 1.82572 1.84184 1.84834 1.85670 Alpha virt. eigenvalues -- 1.86006 1.86316 1.87967 1.88434 1.89046 Alpha virt. eigenvalues -- 1.89870 1.91434 1.92499 1.93408 1.94831 Alpha virt. eigenvalues -- 1.95131 1.96902 1.97260 1.98997 1.99503 Alpha virt. eigenvalues -- 1.99863 2.00835 2.02491 2.02836 2.03628 Alpha virt. eigenvalues -- 2.03974 2.05116 2.06834 2.07563 2.08669 Alpha virt. eigenvalues -- 2.09205 2.09806 2.11043 2.13442 2.15234 Alpha virt. eigenvalues -- 2.15610 2.16874 2.17445 2.19804 2.20112 Alpha virt. eigenvalues -- 2.20338 2.23169 2.24295 2.25170 2.26464 Alpha virt. eigenvalues -- 2.27233 2.27638 2.31042 2.31919 2.33511 Alpha virt. eigenvalues -- 2.34674 2.36838 2.37501 2.38308 2.41075 Alpha virt. eigenvalues -- 2.41581 2.42818 2.44322 2.44760 2.46534 Alpha virt. eigenvalues -- 2.48096 2.48889 2.49175 2.50895 2.52121 Alpha virt. eigenvalues -- 2.53027 2.54385 2.55258 2.56013 2.57866 Alpha virt. eigenvalues -- 2.59096 2.60510 2.61192 2.61602 2.64009 Alpha virt. eigenvalues -- 2.65034 2.66889 2.67809 2.68854 2.69724 Alpha virt. eigenvalues -- 2.70151 2.70815 2.71676 2.72824 2.73754 Alpha virt. eigenvalues -- 2.74661 2.75164 2.75788 2.77660 2.78756 Alpha virt. eigenvalues -- 2.79259 2.79884 2.80793 2.82474 2.83733 Alpha virt. eigenvalues -- 2.85171 2.85717 2.86099 2.87516 2.88326 Alpha virt. eigenvalues -- 2.89261 2.91306 2.92676 2.93425 2.93977 Alpha virt. eigenvalues -- 2.94318 2.95143 2.95651 2.96410 2.97089 Alpha virt. eigenvalues -- 2.98412 2.99108 3.01524 3.02094 3.02703 Alpha virt. eigenvalues -- 3.02847 3.05598 3.07474 3.07674 3.09195 Alpha virt. eigenvalues -- 3.09554 3.10130 3.10836 3.11862 3.12201 Alpha virt. eigenvalues -- 3.14390 3.15371 3.15669 3.16497 3.16819 Alpha virt. eigenvalues -- 3.17684 3.18335 3.20272 3.21770 3.22705 Alpha virt. eigenvalues -- 3.24146 3.25066 3.25667 3.27022 3.27592 Alpha virt. eigenvalues -- 3.28505 3.28822 3.29427 3.30901 3.32580 Alpha virt. eigenvalues -- 3.33166 3.34109 3.35458 3.36317 3.36767 Alpha virt. eigenvalues -- 3.38989 3.39463 3.40052 3.41142 3.42083 Alpha virt. eigenvalues -- 3.43900 3.44698 3.46135 3.47069 3.48813 Alpha virt. eigenvalues -- 3.49081 3.49284 3.50440 3.51528 3.52349 Alpha virt. eigenvalues -- 3.53619 3.54538 3.55503 3.58097 3.59285 Alpha virt. eigenvalues -- 3.60200 3.61789 3.62570 3.63680 3.64677 Alpha virt. eigenvalues -- 3.65596 3.67339 3.67890 3.68195 3.68777 Alpha virt. eigenvalues -- 3.69670 3.71445 3.72515 3.73330 3.74322 Alpha virt. eigenvalues -- 3.74658 3.76941 3.77935 3.79073 3.79909 Alpha virt. eigenvalues -- 3.80474 3.81991 3.82334 3.83340 3.83513 Alpha virt. eigenvalues -- 3.84141 3.85033 3.85590 3.86810 3.88150 Alpha virt. eigenvalues -- 3.88402 3.88865 3.89546 3.91264 3.92708 Alpha virt. eigenvalues -- 3.93157 3.94438 3.94947 3.96293 3.96559 Alpha virt. eigenvalues -- 3.98849 4.06989 4.08952 4.09894 4.11303 Alpha virt. eigenvalues -- 4.12092 4.12736 4.14944 4.15861 4.16780 Alpha virt. eigenvalues -- 4.18838 4.19485 4.20796 4.21234 4.22306 Alpha virt. eigenvalues -- 4.23986 4.24879 4.26709 4.27953 4.29151 Alpha virt. eigenvalues -- 4.29723 4.29912 4.31340 4.32349 4.33295 Alpha virt. eigenvalues -- 4.33682 4.34597 4.35789 4.36384 4.38051 Alpha virt. eigenvalues -- 4.39890 4.41456 4.41745 4.42910 4.43491 Alpha virt. eigenvalues -- 4.44177 4.44830 4.45080 4.46297 4.46965 Alpha virt. eigenvalues -- 4.48148 4.48905 4.50793 4.51140 4.54801 Alpha virt. eigenvalues -- 4.55925 4.56732 4.57059 4.58099 4.60714 Alpha virt. eigenvalues -- 4.62385 4.62907 4.63587 4.64283 4.65560 Alpha virt. eigenvalues -- 4.66540 4.67924 4.68067 4.69157 4.71262 Alpha virt. eigenvalues -- 4.72411 4.73263 4.75957 4.77733 4.79387 Alpha virt. eigenvalues -- 4.80909 4.81693 4.83986 4.84446 4.85829 Alpha virt. eigenvalues -- 4.87612 4.89590 4.89926 4.93059 4.93720 Alpha virt. eigenvalues -- 4.95606 4.98476 5.00312 5.00746 5.03789 Alpha virt. eigenvalues -- 5.06601 5.09864 5.11437 5.11910 5.15361 Alpha virt. eigenvalues -- 5.16473 5.18883 5.20308 5.21018 5.21890 Alpha virt. eigenvalues -- 5.22985 5.24967 5.26261 5.27700 5.28959 Alpha virt. eigenvalues -- 5.31654 5.32860 5.44228 5.46234 5.46554 Alpha virt. eigenvalues -- 5.48018 5.48919 5.49368 5.49724 5.50863 Alpha virt. eigenvalues -- 5.51469 5.52914 5.53243 5.55296 5.56063 Alpha virt. eigenvalues -- 5.57868 5.60427 5.61414 5.61745 5.62093 Alpha virt. eigenvalues -- 5.63724 5.64485 5.65289 5.67431 5.68473 Alpha virt. eigenvalues -- 5.70228 5.75102 5.75559 5.76461 5.77088 Alpha virt. eigenvalues -- 5.77877 5.78018 5.78328 5.79415 5.81157 Alpha virt. eigenvalues -- 5.82072 5.83722 5.84115 5.85005 5.86365 Alpha virt. eigenvalues -- 5.86702 5.89377 5.89711 5.92218 5.95152 Alpha virt. eigenvalues -- 5.95575 5.96568 5.99084 6.01081 6.03934 Alpha virt. eigenvalues -- 6.05017 6.06641 6.10783 6.11968 6.13572 Alpha virt. eigenvalues -- 6.14042 6.14150 6.15424 6.17436 6.18099 Alpha virt. eigenvalues -- 6.21103 6.41151 6.77035 6.79676 6.91877 Alpha virt. eigenvalues -- 6.92825 6.94993 6.96869 6.97706 6.99075 Alpha virt. eigenvalues -- 7.00984 7.02329 7.03830 7.04950 7.05657 Alpha virt. eigenvalues -- 7.07452 7.08525 7.10166 7.11964 7.13179 Alpha virt. eigenvalues -- 7.15248 7.16393 7.20134 7.22211 7.23389 Alpha virt. eigenvalues -- 7.27355 7.39794 9.13280 9.18382 9.27802 Alpha virt. eigenvalues -- 9.28873 9.30514 9.34093 9.40790 9.53779 Alpha virt. eigenvalues -- 9.62239 9.65567 9.75577 9.78137 19.08925 Alpha virt. eigenvalues -- 19.20486 19.46111 19.52466 22.75452 23.50776 Alpha virt. eigenvalues -- 23.53852 23.73567 23.78126 23.79521 23.82572 Alpha virt. eigenvalues -- 23.85402 24.00187 24.03276 43.93925 45.31948 Alpha virt. eigenvalues -- 45.93390 47.16351 68.62357 512.46569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Re 13.000467 0.276354 -0.078881 -0.070321 0.251223 0.480477 2 S 0.276354 16.055573 0.145231 -0.077985 -0.028424 -0.012055 3 S -0.078881 0.145231 15.846818 0.280305 -0.075514 -0.000706 4 S -0.070321 -0.077985 0.280305 15.834805 0.149266 0.000244 5 S 0.251223 -0.028424 -0.075514 0.149266 16.071290 -0.008625 6 O 0.480477 -0.012055 -0.000706 0.000244 -0.008625 7.939204 7 C -0.163107 -0.043434 -0.003498 -0.007312 -0.008141 0.007113 8 C 0.181156 -0.002775 0.000566 0.007372 0.067375 -0.037638 9 C -0.041286 0.015151 0.000180 -0.000256 -0.049368 0.046808 10 C 0.014707 -0.064055 0.000238 0.000135 0.018991 0.012605 11 C 0.129792 0.076153 0.004755 -0.001576 -0.026315 -0.019861 12 C -0.007325 -0.026712 0.002786 -0.006956 0.001089 -0.000023 13 C 0.062141 0.000796 -0.000170 -0.000499 -0.040062 -0.000568 14 C 0.003922 0.000094 -0.000018 0.000014 -0.000570 -0.015690 15 C 0.010732 -0.001352 0.000008 -0.000007 -0.000004 -0.012751 16 C 0.042553 -0.015509 -0.001873 0.000061 0.001260 0.000061 17 H -0.001223 0.000060 -0.000032 0.000575 0.003083 0.000018 18 H 0.012329 0.012532 -0.000862 0.007323 -0.007386 0.000080 19 H 0.004304 0.000670 -0.000054 0.000270 0.001102 -0.000013 20 H -0.014867 0.000006 0.000044 -0.000481 0.013865 -0.000015 21 H 0.004100 -0.000005 0.000003 -0.000002 0.001590 0.000005 22 H -0.008642 0.000057 0.000011 0.000192 -0.000034 -0.000088 23 H -0.005535 0.000147 -0.000005 -0.000009 -0.000141 0.011577 24 H -0.000906 0.000007 -0.000000 0.000003 -0.000068 -0.000098 25 H 0.002001 -0.000022 0.000000 0.000001 0.000003 0.000407 26 H -0.001826 0.000008 0.000011 0.000000 0.000017 -0.000497 27 H -0.006880 -0.000225 -0.000006 -0.000002 0.000039 0.009932 28 H 0.001461 0.000026 0.000001 0.000000 -0.000017 0.000384 29 H -0.010213 0.006434 0.000030 -0.000071 -0.000090 -0.000002 30 H -0.005873 0.000925 0.000185 0.000030 0.000095 -0.000088 31 H 0.004219 0.001215 -0.000007 0.000006 -0.000011 0.000003 7 8 9 10 11 12 1 Re -0.163107 0.181156 -0.041286 0.014707 0.129792 -0.007325 2 S -0.043434 -0.002775 0.015151 -0.064055 0.076153 -0.026712 3 S -0.003498 0.000566 0.000180 0.000238 0.004755 0.002786 4 S -0.007312 0.007372 -0.000256 0.000135 -0.001576 -0.006956 5 S -0.008141 0.067375 -0.049368 0.018991 -0.026315 0.001089 6 O 0.007113 -0.037638 0.046808 0.012605 -0.019861 -0.000023 7 C 6.815312 -0.711454 0.342013 0.029600 -0.433676 0.361405 8 C -0.711454 6.921869 -1.132545 0.671901 -0.087458 -0.164361 9 C 0.342013 -1.132545 7.342798 -1.081251 0.587101 0.043859 10 C 0.029600 0.671901 -1.081251 7.398963 -1.097964 0.030149 11 C -0.433676 -0.087458 0.587101 -1.097964 6.836865 -0.094974 12 C 0.361405 -0.164361 0.043859 0.030149 -0.094974 5.040357 13 C -0.242714 0.402468 -0.228773 0.072431 0.017006 -0.022845 14 C 0.033317 -0.179922 0.404852 -0.139820 0.054813 -0.000589 15 C 0.017927 0.065887 -0.167808 0.417516 -0.178169 -0.001047 16 C -0.179424 0.009043 0.056729 -0.200672 0.378688 -0.018879 17 H -0.028100 -0.013919 0.009676 -0.005990 0.020038 0.384983 18 H -0.049667 0.022414 -0.007560 0.015767 -0.021911 0.391085 19 H -0.065553 0.005476 -0.001575 -0.000883 -0.002247 0.430233 20 H 0.000236 -0.017632 0.025443 -0.007109 0.006330 -0.002696 21 H -0.006172 -0.055650 -0.005710 0.000790 0.000154 0.000513 22 H 0.019108 -0.019547 -0.020274 0.003844 -0.003151 0.000346 23 H -0.000948 0.003443 -0.017705 -0.020219 0.006214 0.000048 24 H 0.005653 -0.012722 -0.016001 0.017095 -0.004434 0.000051 25 H -0.001893 0.007638 -0.062883 -0.000992 0.000651 -0.000008 26 H 0.006725 -0.005083 0.020889 -0.017877 -0.010507 0.000120 27 H -0.003365 0.005360 -0.017236 -0.013966 0.007289 -0.000001 28 H -0.000800 0.000668 -0.002859 -0.066761 0.007186 0.000021 29 H -0.018171 0.006560 -0.006278 0.029045 -0.013708 0.001494 30 H 0.023521 -0.004191 0.005464 -0.025228 -0.021865 0.000214 31 H -0.004638 0.000417 0.000235 -0.006425 -0.056772 0.000198 13 14 15 16 17 18 1 Re 0.062141 0.003922 0.010732 0.042553 -0.001223 0.012329 2 S 0.000796 0.000094 -0.001352 -0.015509 0.000060 0.012532 3 S -0.000170 -0.000018 0.000008 -0.001873 -0.000032 -0.000862 4 S -0.000499 0.000014 -0.000007 0.000061 0.000575 0.007323 5 S -0.040062 -0.000570 -0.000004 0.001260 0.003083 -0.007386 6 O -0.000568 -0.015690 -0.012751 0.000061 0.000018 0.000080 7 C -0.242714 0.033317 0.017927 -0.179424 -0.028100 -0.049667 8 C 0.402468 -0.179922 0.065887 0.009043 -0.013919 0.022414 9 C -0.228773 0.404852 -0.167808 0.056729 0.009676 -0.007560 10 C 0.072431 -0.139820 0.417516 -0.200672 -0.005990 0.015767 11 C 0.017006 0.054813 -0.178169 0.378688 0.020038 -0.021911 12 C -0.022845 -0.000589 -0.001047 -0.018879 0.384983 0.391085 13 C 5.160217 -0.019950 -0.000163 -0.001338 -0.005034 0.001819 14 C -0.019950 4.952063 -0.007967 -0.000325 0.000066 -0.000021 15 C -0.000163 -0.007967 4.962537 -0.013142 0.000010 0.000176 16 C -0.001338 -0.000325 -0.013142 5.073691 0.001080 -0.008625 17 H -0.005034 0.000066 0.000010 0.001080 0.536020 -0.010106 18 H 0.001819 -0.000021 0.000176 -0.008625 -0.010106 0.571831 19 H -0.000043 -0.000008 -0.000008 0.000319 -0.000379 -0.013111 20 H 0.361385 0.001117 0.000003 0.000076 0.003834 -0.000555 21 H 0.438141 -0.000430 -0.000054 -0.000035 -0.000058 -0.000042 22 H 0.405528 -0.001735 0.000103 0.000004 -0.000161 0.000028 23 H -0.000764 0.397863 -0.006362 0.000039 -0.000004 -0.000008 24 H 0.002706 0.375985 0.000352 0.000005 -0.000010 -0.000000 25 H 0.001051 0.437205 0.002507 -0.000038 0.000002 0.000002 26 H -0.000006 0.000366 0.373922 -0.000279 -0.000001 -0.000020 27 H 0.000116 -0.004318 0.391697 -0.000064 -0.000002 -0.000006 28 H -0.000059 0.001563 0.439926 0.000500 0.000000 0.000003 29 H 0.000116 -0.000000 0.000571 0.372012 -0.000085 0.002886 30 H -0.000004 0.000135 -0.002438 0.406779 -0.000000 0.000038 31 H -0.000039 -0.000062 0.000152 0.438842 -0.000044 -0.000129 19 20 21 22 23 24 1 Re 0.004304 -0.014867 0.004100 -0.008642 -0.005535 -0.000906 2 S 0.000670 0.000006 -0.000005 0.000057 0.000147 0.000007 3 S -0.000054 0.000044 0.000003 0.000011 -0.000005 -0.000000 4 S 0.000270 -0.000481 -0.000002 0.000192 -0.000009 0.000003 5 S 0.001102 0.013865 0.001590 -0.000034 -0.000141 -0.000068 6 O -0.000013 -0.000015 0.000005 -0.000088 0.011577 -0.000098 7 C -0.065553 0.000236 -0.006172 0.019108 -0.000948 0.005653 8 C 0.005476 -0.017632 -0.055650 -0.019547 0.003443 -0.012722 9 C -0.001575 0.025443 -0.005710 -0.020274 -0.017705 -0.016001 10 C -0.000883 -0.007109 0.000790 0.003844 -0.020219 0.017095 11 C -0.002247 0.006330 0.000154 -0.003151 0.006214 -0.004434 12 C 0.430233 -0.002696 0.000513 0.000346 0.000048 0.000051 13 C -0.000043 0.361385 0.438141 0.405528 -0.000764 0.002706 14 C -0.000008 0.001117 -0.000430 -0.001735 0.397863 0.375985 15 C -0.000008 0.000003 -0.000054 0.000103 -0.006362 0.000352 16 C 0.000319 0.000076 -0.000035 0.000004 0.000039 0.000005 17 H -0.000379 0.003834 -0.000058 -0.000161 -0.000004 -0.000010 18 H -0.013111 -0.000555 -0.000042 0.000028 -0.000008 -0.000000 19 H 0.508248 -0.000060 0.000220 -0.000090 0.000004 0.000003 20 H -0.000060 0.535608 -0.003257 -0.005996 0.000037 -0.000159 21 H 0.000220 -0.003257 0.500928 -0.013034 -0.000082 -0.000635 22 H -0.000090 -0.005996 -0.013034 0.539926 -0.000103 0.000345 23 H 0.000004 0.000037 -0.000082 -0.000103 0.552738 -0.003155 24 H 0.000003 -0.000159 -0.000635 0.000345 -0.003155 0.514177 25 H -0.000005 -0.000059 0.000400 -0.000219 -0.017971 -0.001273 26 H 0.000002 -0.000000 0.000000 0.000001 0.000178 -0.000001 27 H 0.000004 -0.000001 0.000001 -0.000033 0.008142 0.000143 28 H -0.000008 0.000001 -0.000003 0.000011 -0.001808 -0.000063 29 H -0.000983 -0.000016 0.000004 -0.000001 -0.000000 -0.000001 30 H -0.000165 0.000000 0.000001 -0.000000 -0.000030 -0.000000 31 H 0.000515 0.000003 -0.000004 0.000001 0.000005 0.000000 25 26 27 28 29 30 1 Re 0.002001 -0.001826 -0.006880 0.001461 -0.010213 -0.005873 2 S -0.000022 0.000008 -0.000225 0.000026 0.006434 0.000925 3 S 0.000000 0.000011 -0.000006 0.000001 0.000030 0.000185 4 S 0.000001 0.000000 -0.000002 0.000000 -0.000071 0.000030 5 S 0.000003 0.000017 0.000039 -0.000017 -0.000090 0.000095 6 O 0.000407 -0.000497 0.009932 0.000384 -0.000002 -0.000088 7 C -0.001893 0.006725 -0.003365 -0.000800 -0.018171 0.023521 8 C 0.007638 -0.005083 0.005360 0.000668 0.006560 -0.004191 9 C -0.062883 0.020889 -0.017236 -0.002859 -0.006278 0.005464 10 C -0.000992 -0.017877 -0.013966 -0.066761 0.029045 -0.025228 11 C 0.000651 -0.010507 0.007289 0.007186 -0.013708 -0.021865 12 C -0.000008 0.000120 -0.000001 0.000021 0.001494 0.000214 13 C 0.001051 -0.000006 0.000116 -0.000059 0.000116 -0.000004 14 C 0.437205 0.000366 -0.004318 0.001563 -0.000000 0.000135 15 C 0.002507 0.373922 0.391697 0.439926 0.000571 -0.002438 16 C -0.000038 -0.000279 -0.000064 0.000500 0.372012 0.406779 17 H 0.000002 -0.000001 -0.000002 0.000000 -0.000085 -0.000000 18 H 0.000002 -0.000020 -0.000006 0.000003 0.002886 0.000038 19 H -0.000005 0.000002 0.000004 -0.000008 -0.000983 -0.000165 20 H -0.000059 -0.000000 -0.000001 0.000001 -0.000016 0.000000 21 H 0.000400 0.000000 0.000001 -0.000003 0.000004 0.000001 22 H -0.000219 0.000001 -0.000033 0.000011 -0.000001 -0.000000 23 H -0.017971 0.000178 0.008142 -0.001808 -0.000000 -0.000030 24 H -0.001273 -0.000001 0.000143 -0.000063 -0.000001 -0.000000 25 H 0.511919 -0.000065 -0.002330 0.000922 0.000001 0.000009 26 H -0.000065 0.517673 -0.004188 -0.001508 -0.000101 0.001426 27 H -0.002330 -0.004188 0.551045 -0.016692 0.000022 -0.000286 28 H 0.000922 -0.001508 -0.016692 0.510439 -0.000056 -0.000173 29 H 0.000001 -0.000101 0.000022 -0.000056 0.535926 -0.008286 30 H 0.000009 0.001426 -0.000286 -0.000173 -0.008286 0.546263 31 H -0.000005 -0.000533 -0.000035 0.000405 -0.003776 -0.013113 31 1 Re 0.004219 2 S 0.001215 3 S -0.000007 4 S 0.000006 5 S -0.000011 6 O 0.000003 7 C -0.004638 8 C 0.000417 9 C 0.000235 10 C -0.006425 11 C -0.056772 12 C 0.000198 13 C -0.000039 14 C -0.000062 15 C 0.000152 16 C 0.438842 17 H -0.000044 18 H -0.000129 19 H 0.000515 20 H 0.000003 21 H -0.000004 22 H 0.000001 23 H 0.000005 24 H 0.000000 25 H -0.000005 26 H -0.000533 27 H -0.000035 28 H 0.000405 29 H -0.003776 30 H -0.013113 31 H 0.500158 Mulliken charges: 1 1 Re 0.934948 2 S -0.318888 3 S -0.119544 4 S -0.115128 5 S -0.335517 6 O -0.400201 7 C 0.310138 8 C 0.065285 9 C -0.041831 10 C 0.015437 11 C -0.058450 12 C -0.342533 13 C -0.362890 14 C -0.291953 15 C -0.292757 16 C -0.341537 17 H 0.105701 18 H 0.081698 19 H 0.133817 20 H 0.104917 21 H 0.138322 22 H 0.103605 23 H 0.094414 24 H 0.123002 25 H 0.123045 26 H 0.121156 27 H 0.095844 28 H 0.127289 29 H 0.106738 30 H 0.096655 31 H 0.139220 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Re 0.934948 2 S -0.318888 3 S -0.119544 4 S -0.115128 5 S -0.335517 6 O -0.400201 7 C 0.310138 8 C 0.065285 9 C -0.041831 10 C 0.015437 11 C -0.058450 12 C -0.021318 13 C -0.016046 14 C 0.048508 15 C 0.051531 16 C 0.001075 Electronic spatial extent (au): = 4862.1107 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.3090 Y= 0.9395 Z= 4.6457 Tot= 10.4462 Quadrupole moment (field-independent basis, Debye-Ang): XX= -142.3534 YY= -139.6231 ZZ= -145.4662 XY= 0.0182 XZ= -0.2178 YZ= -0.9710 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1275 YY= 2.8578 ZZ= -2.9853 XY= 0.0182 XZ= -0.2178 YZ= -0.9710 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -97.0691 YYY= -7.8279 ZZZ= -28.5489 XYY= -34.5760 XXY= -6.6571 XXZ= -25.3043 XZZ= -16.1368 YZZ= -2.6228 YYZ= -10.4587 XYZ= 7.3972 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3748.1117 YYYY= -1702.9184 ZZZZ= -1249.2462 XXXY= 9.7652 XXXZ= 38.7844 YYYX= -2.5116 YYYZ= 15.0964 ZZZX= -2.6607 ZZZY= -1.9250 XXYY= -895.2606 XXZZ= -848.8626 YYZZ= -488.1531 XXYZ= 2.5804 YYXZ= -2.4617 ZZXY= 2.1485 N-N= 1.962172184560D+03 E-N=-8.946390997994D+03 KE= 2.077370767988D+03 Unable to Open any file for archive entry. 1\1\GINC-CX3-5-26\FOpt\RMN15L\def2TZVPP\C10H15O1Re1S4\RZEPA\26-Feb-202 6\0\\# opt freq scrf=(cpcm,solvent=dichloromethane) def2tzvpp mn15l\\G EKCAA\\0,1\Re,1.0695463696,-1.9768116372,10.7368651927\S,1.9962033401, 0.0707955842,10.368084982\S,4.0085131664,0.0535794087,11.0632604678\S, 4.6524108169,-1.6113516115,10.1600957313\S,3.1120468242,-2.9721997015, 10.7105602568\O,0.430371465,-1.9913564006,12.3195553464\C,0.6379367758 ,-2.5608593777,8.533951237\C,0.3908345131,-3.7311317543,9.3474245661\C ,-0.735554893,-3.4418636896,10.1953573691\C,-1.1503841513,-2.097407086 8,9.9490736208\C,-0.3009495472,-1.5428104593,8.9202084865\C,1.71540844 08,-2.3990787615,7.4953772647\C,1.0665816103,-5.0657600205,9.226728132 6\C,-1.3512074941,-4.3373103126,11.2264566641\C,-2.2594889099,-1.40377 09771,10.6802824032\C,-0.4680788196,-0.2011432921,8.2692730367\H,2.490 8037081,-3.1700978591,7.6046569275\H,2.2097749397,-1.4179476321,7.5829 127249\H,1.287682313,-2.4760159354,6.4814180482\H,2.0519541154,-4.9764 024294,8.7513867247\H,0.4466275839,-5.7384890064,8.61109514\H,1.206178 1915,-5.5354498761,10.2117627249\H,-1.4258707978,-3.8158990689,12.1950 057078\H,-0.770178802,-5.2589786865,11.3660939018\H,-2.3739634802,-4.6 149475031,10.9213094549\H,-2.239286733,-0.3179288426,10.5128473359\H,- 2.1852978573,-1.5949830565,11.7631236967\H,-3.2362518873,-1.7876846758 ,10.3406582239\H,0.4521834774,0.1058186268,7.752686614\H,-0.7269145776 ,0.5776968623,9.0023520445\H,-1.2801297008,-0.2530108279,7.5252359725\ \Version=ES64L-G16RevC.01\State=1-A\HF=-2135.8851697\RMSD=6.526e-09\RM SF=3.265e-05\Dipole=-3.18438,-1.4927693,-2.1265569\Quadrupole=0.351399 1,1.9209522,-2.2723513,-0.7415491,0.4436494,-0.192633\PG=C01 [X(C10H15 O1Re1S4)]\\@ The archive entry for this job was punched. IF NO USE IS MADE OF THE LABOR OF PAST AGES, THE WORLD MUST REMAIN ALWAYS IN THE INFANCY OF KNOWLEDGE. -- CICERO Writing WrtUnf raw file "Rawbinaryarray.baf" Gaussian matrix elements Version 2 NLab=11 Len12L=4 Len4L=4 Write SHELL TO ATOM MAP from file 0 offset 0 length 283 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 283 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 283 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 472 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 472 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 472 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 849 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 31 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 72 to matrix element file. Write BOND TYPES from file 0 offset 0 length 72 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 31 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 31 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 31 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 31 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 31 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 124 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 31 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 31 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 31 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 31 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 31 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 31 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 31 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 31 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 93 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 93 to matrix element file. Write TRAJ SCALARS from file 0 offset 0 length 16 to matrix element file. Write TRAJ NSTEP from file 0 offset 0 length 1 to matrix element file. Write TRAJ RESULTS from file 0 offset 0 length 5264 to matrix element file. Write RED INT COORD DIMS from file 0 offset 0 length 4 to matrix element file. Write RED INT COORD ATOMS from file 0 offset 0 length 880 to matrix element file. Write RED INT COORD VALS from file 0 offset 0 length 220 to matrix element file. Write RED INT COORD IFLAGS from file 0 offset 0 length 220 to matrix element file. Write RED INT COORD RFLAGS from file 0 offset 0 length 220 to matrix element file. Write RED INT COORD CONSTRAINT from file 0 offset 0 length 440 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 300700 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 300700 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 300700 length 300700 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 300700 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 600625 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 902100 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 775 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 600625 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 300700 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 300700 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 300700 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 300700 to matrix element file. No 2e integrals to process. Job cpu time: 5 days 7 hours 40 minutes 43.6 seconds. Elapsed time: 0 days 1 hours 1 minutes 3.7 seconds. File lengths (MBytes): RWF= 528 Int= 0 D2E= 0 Chk= 56 Scr= 16 Normal termination of Gaussian 16 at Thu Feb 26 00:37:49 2026. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15L/def2TZVPP Freq --------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=2,71=2,74=-72,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "checkpoint.chk" ------ GEKCAA ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). Re,0,1.0695463696,-1.9768116372,10.7368651927 S,0,1.9962033401,0.0707955842,10.368084982 S,0,4.0085131664,0.0535794087,11.0632604678 S,0,4.6524108169,-1.6113516115,10.1600957313 S,0,3.1120468242,-2.9721997015,10.7105602568 O,0,0.430371465,-1.9913564006,12.3195553464 C,0,0.6379367758,-2.5608593777,8.533951237 C,0,0.3908345131,-3.7311317543,9.3474245661 C,0,-0.735554893,-3.4418636896,10.1953573691 C,0,-1.1503841513,-2.0974070868,9.9490736208 C,0,-0.3009495472,-1.5428104593,8.9202084865 C,0,1.7154084408,-2.3990787615,7.4953772647 C,0,1.0665816103,-5.0657600205,9.2267281326 C,0,-1.3512074941,-4.3373103126,11.2264566641 C,0,-2.2594889099,-1.4037709771,10.6802824032 C,0,-0.4680788196,-0.2011432921,8.2692730367 H,0,2.4908037081,-3.1700978591,7.6046569275 H,0,2.2097749397,-1.4179476321,7.5829127249 H,0,1.287682313,-2.4760159354,6.4814180482 H,0,2.0519541154,-4.9764024294,8.7513867247 H,0,0.4466275839,-5.7384890064,8.61109514 H,0,1.2061781915,-5.5354498761,10.2117627249 H,0,-1.4258707978,-3.8158990689,12.1950057078 H,0,-0.770178802,-5.2589786865,11.3660939018 H,0,-2.3739634802,-4.6149475031,10.9213094549 H,0,-2.239286733,-0.3179288426,10.5128473359 H,0,-2.1852978573,-1.5949830565,11.7631236967 H,0,-3.2362518873,-1.7876846758,10.3406582239 H,0,0.4521834774,0.1058186268,7.752686614 H,0,-0.7269145776,0.5776968623,9.0023520445 H,0,-1.2801297008,-0.2530108279,7.5252359725 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2776 calculate D2E/DX2 analytically ! ! R2 R(1,5) 2.2723 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.7069 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.3195 calculate D2E/DX2 analytically ! ! R5 R(1,8) 2.3386 calculate D2E/DX2 analytically ! ! R6 R(1,9) 2.387 calculate D2E/DX2 analytically ! ! R7 R(1,10) 2.3587 calculate D2E/DX2 analytically ! ! R8 R(1,11) 2.3166 calculate D2E/DX2 analytically ! ! R9 R(2,3) 2.1291 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.0006 calculate D2E/DX2 analytically ! ! R11 R(4,5) 2.1278 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4465 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.4378 calculate D2E/DX2 analytically ! ! R14 R(7,12) 1.5052 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.4392 calculate D2E/DX2 analytically ! ! R16 R(8,13) 1.5008 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.4284 calculate D2E/DX2 analytically ! ! R18 R(9,14) 1.498 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.4449 calculate D2E/DX2 analytically ! ! R20 R(10,15) 1.4986 calculate D2E/DX2 analytically ! ! R21 R(11,16) 1.5006 calculate D2E/DX2 analytically ! ! R22 R(12,17) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(12,18) 1.1021 calculate D2E/DX2 analytically ! ! R24 R(12,19) 1.1032 calculate D2E/DX2 analytically ! ! R25 R(13,20) 1.0977 calculate D2E/DX2 analytically ! ! R26 R(13,21) 1.1027 calculate D2E/DX2 analytically ! ! R27 R(13,22) 1.1002 calculate D2E/DX2 analytically ! ! R28 R(14,23) 1.1025 calculate D2E/DX2 analytically ! ! R29 R(14,24) 1.0984 calculate D2E/DX2 analytically ! ! R30 R(14,25) 1.1028 calculate D2E/DX2 analytically ! ! R31 R(15,26) 1.0989 calculate D2E/DX2 analytically ! ! R32 R(15,27) 1.1021 calculate D2E/DX2 analytically ! ! R33 R(15,28) 1.1031 calculate D2E/DX2 analytically ! ! R34 R(16,29) 1.0991 calculate D2E/DX2 analytically ! ! R35 R(16,30) 1.1005 calculate D2E/DX2 analytically ! ! R36 R(16,31) 1.1026 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 91.5032 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 108.0678 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 98.5285 calculate D2E/DX2 analytically ! ! A4 A(2,1,8) 134.1313 calculate D2E/DX2 analytically ! ! A5 A(2,1,9) 145.3576 calculate D2E/DX2 analytically ! ! A6 A(2,1,10) 112.0129 calculate D2E/DX2 analytically ! ! A7 A(2,1,11) 86.8642 calculate D2E/DX2 analytically ! ! A8 A(5,1,6) 110.0957 calculate D2E/DX2 analytically ! ! A9 A(5,1,7) 92.6345 calculate D2E/DX2 analytically ! ! A10 A(5,1,8) 85.7207 calculate D2E/DX2 analytically ! ! A11 A(5,1,9) 114.095 calculate D2E/DX2 analytically ! ! A12 A(5,1,10) 145.059 calculate D2E/DX2 analytically ! ! A13 A(5,1,11) 127.2107 calculate D2E/DX2 analytically ! ! A14 A(6,1,7) 143.9756 calculate D2E/DX2 analytically ! ! A15 A(6,1,8) 115.8378 calculate D2E/DX2 analytically ! ! A16 A(6,1,9) 85.5232 calculate D2E/DX2 analytically ! ! A17 A(6,1,10) 87.5252 calculate D2E/DX2 analytically ! ! A18 A(6,1,11) 120.4752 calculate D2E/DX2 analytically ! ! A19 A(7,1,9) 59.2896 calculate D2E/DX2 analytically ! ! A20 A(7,1,10) 59.6544 calculate D2E/DX2 analytically ! ! A21 A(8,1,10) 59.339 calculate D2E/DX2 analytically ! ! A22 A(8,1,11) 60.1936 calculate D2E/DX2 analytically ! ! A23 A(9,1,11) 59.318 calculate D2E/DX2 analytically ! ! A24 A(1,2,3) 108.9297 calculate D2E/DX2 analytically ! ! A25 A(2,3,4) 99.4117 calculate D2E/DX2 analytically ! ! A26 A(3,4,5) 100.5132 calculate D2E/DX2 analytically ! ! A27 A(1,5,4) 111.9344 calculate D2E/DX2 analytically ! ! A28 A(1,7,12) 119.6713 calculate D2E/DX2 analytically ! ! A29 A(8,7,11) 108.0731 calculate D2E/DX2 analytically ! ! A30 A(8,7,12) 126.6739 calculate D2E/DX2 analytically ! ! A31 A(11,7,12) 125.219 calculate D2E/DX2 analytically ! ! A32 A(1,8,13) 125.7474 calculate D2E/DX2 analytically ! ! A33 A(7,8,9) 107.6027 calculate D2E/DX2 analytically ! ! A34 A(7,8,13) 126.6778 calculate D2E/DX2 analytically ! ! A35 A(9,8,13) 125.3446 calculate D2E/DX2 analytically ! ! A36 A(1,9,14) 121.434 calculate D2E/DX2 analytically ! ! A37 A(8,9,10) 108.3537 calculate D2E/DX2 analytically ! ! A38 A(8,9,14) 127.3748 calculate D2E/DX2 analytically ! ! A39 A(10,9,14) 124.1913 calculate D2E/DX2 analytically ! ! A40 A(1,10,15) 120.6585 calculate D2E/DX2 analytically ! ! A41 A(9,10,11) 108.2596 calculate D2E/DX2 analytically ! ! A42 A(9,10,15) 124.5031 calculate D2E/DX2 analytically ! ! A43 A(11,10,15) 127.2189 calculate D2E/DX2 analytically ! ! A44 A(1,11,16) 124.9987 calculate D2E/DX2 analytically ! ! A45 A(7,11,10) 107.6633 calculate D2E/DX2 analytically ! ! A46 A(7,11,16) 126.1068 calculate D2E/DX2 analytically ! ! A47 A(10,11,16) 125.9163 calculate D2E/DX2 analytically ! ! A48 A(7,12,17) 111.1648 calculate D2E/DX2 analytically ! ! A49 A(7,12,18) 111.2207 calculate D2E/DX2 analytically ! ! A50 A(7,12,19) 110.4348 calculate D2E/DX2 analytically ! ! A51 A(17,12,18) 107.4689 calculate D2E/DX2 analytically ! ! A52 A(17,12,19) 108.4238 calculate D2E/DX2 analytically ! ! A53 A(18,12,19) 107.9992 calculate D2E/DX2 analytically ! ! A54 A(8,13,20) 111.5075 calculate D2E/DX2 analytically ! ! A55 A(8,13,21) 109.5291 calculate D2E/DX2 analytically ! ! A56 A(8,13,22) 111.3938 calculate D2E/DX2 analytically ! ! A57 A(20,13,21) 108.2158 calculate D2E/DX2 analytically ! ! A58 A(20,13,22) 107.9732 calculate D2E/DX2 analytically ! ! A59 A(21,13,22) 108.1046 calculate D2E/DX2 analytically ! ! A60 A(9,14,23) 110.4759 calculate D2E/DX2 analytically ! ! A61 A(9,14,24) 111.8188 calculate D2E/DX2 analytically ! ! A62 A(9,14,25) 109.9485 calculate D2E/DX2 analytically ! ! A63 A(23,14,24) 108.7214 calculate D2E/DX2 analytically ! ! A64 A(23,14,25) 107.4175 calculate D2E/DX2 analytically ! ! A65 A(24,14,25) 108.3301 calculate D2E/DX2 analytically ! ! A66 A(10,15,26) 111.6793 calculate D2E/DX2 analytically ! ! A67 A(10,15,27) 110.4426 calculate D2E/DX2 analytically ! ! A68 A(10,15,28) 110.1217 calculate D2E/DX2 analytically ! ! A69 A(26,15,27) 108.6578 calculate D2E/DX2 analytically ! ! A70 A(26,15,28) 108.2569 calculate D2E/DX2 analytically ! ! A71 A(27,15,28) 107.5617 calculate D2E/DX2 analytically ! ! A72 A(11,16,29) 111.1216 calculate D2E/DX2 analytically ! ! A73 A(11,16,30) 111.7168 calculate D2E/DX2 analytically ! ! A74 A(11,16,31) 109.4324 calculate D2E/DX2 analytically ! ! A75 A(29,16,30) 108.2029 calculate D2E/DX2 analytically ! ! A76 A(29,16,31) 108.2181 calculate D2E/DX2 analytically ! ! A77 A(30,16,31) 108.0348 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -24.8775 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,3) 86.844 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -117.7681 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -110.3729 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) -164.0261 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,3) -178.4008 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -152.065 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,4) -6.5772 calculate D2E/DX2 analytically ! ! D9 D(6,1,5,4) -116.4518 calculate D2E/DX2 analytically ! ! D10 D(7,1,5,4) 92.0333 calculate D2E/DX2 analytically ! ! D11 D(8,1,5,4) 127.5719 calculate D2E/DX2 analytically ! ! D12 D(9,1,5,4) 149.3866 calculate D2E/DX2 analytically ! ! D13 D(10,1,5,4) 127.229 calculate D2E/DX2 analytically ! ! D14 D(11,1,5,4) 80.6266 calculate D2E/DX2 analytically ! ! D15 D(2,1,7,12) 48.1768 calculate D2E/DX2 analytically ! ! D16 D(5,1,7,12) -43.7404 calculate D2E/DX2 analytically ! ! D17 D(6,1,7,12) -174.1388 calculate D2E/DX2 analytically ! ! D18 D(9,1,7,12) -160.3567 calculate D2E/DX2 analytically ! ! D19 D(10,1,7,12) 158.749 calculate D2E/DX2 analytically ! ! D20 D(2,1,8,13) 109.7115 calculate D2E/DX2 analytically ! ! D21 D(5,1,8,13) 21.7711 calculate D2E/DX2 analytically ! ! D22 D(6,1,8,13) -88.5075 calculate D2E/DX2 analytically ! ! D23 D(10,1,8,13) -158.4572 calculate D2E/DX2 analytically ! ! D24 D(11,1,8,13) 159.6527 calculate D2E/DX2 analytically ! ! D25 D(2,1,9,14) -142.9301 calculate D2E/DX2 analytically ! ! D26 D(5,1,9,14) 82.8185 calculate D2E/DX2 analytically ! ! D27 D(6,1,9,14) -27.212 calculate D2E/DX2 analytically ! ! D28 D(7,1,9,14) 160.867 calculate D2E/DX2 analytically ! ! D29 D(11,1,9,14) -156.8532 calculate D2E/DX2 analytically ! ! D30 D(2,1,10,15) -73.4535 calculate D2E/DX2 analytically ! ! D31 D(5,1,10,15) 157.6395 calculate D2E/DX2 analytically ! ! D32 D(6,1,10,15) 35.0504 calculate D2E/DX2 analytically ! ! D33 D(7,1,10,15) -160.5116 calculate D2E/DX2 analytically ! ! D34 D(8,1,10,15) 157.242 calculate D2E/DX2 analytically ! ! D35 D(2,1,11,16) -12.8761 calculate D2E/DX2 analytically ! ! D36 D(5,1,11,16) -102.3827 calculate D2E/DX2 analytically ! ! D37 D(6,1,11,16) 96.2809 calculate D2E/DX2 analytically ! ! D38 D(8,1,11,16) -159.4971 calculate D2E/DX2 analytically ! ! D39 D(9,1,11,16) 159.2504 calculate D2E/DX2 analytically ! ! D40 D(1,2,3,4) 50.2117 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,5) -49.9289 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,1) 37.1183 calculate D2E/DX2 analytically ! ! D43 D(11,7,8,9) 2.1908 calculate D2E/DX2 analytically ! ! D44 D(11,7,8,13) 175.4242 calculate D2E/DX2 analytically ! ! D45 D(12,7,8,9) -179.8518 calculate D2E/DX2 analytically ! ! D46 D(12,7,8,13) -6.6185 calculate D2E/DX2 analytically ! ! D47 D(8,7,11,10) -1.448 calculate D2E/DX2 analytically ! ! D48 D(8,7,11,16) -175.3031 calculate D2E/DX2 analytically ! ! D49 D(12,7,11,10) -179.4426 calculate D2E/DX2 analytically ! ! D50 D(12,7,11,16) 6.7023 calculate D2E/DX2 analytically ! ! D51 D(1,7,12,17) 73.6715 calculate D2E/DX2 analytically ! ! D52 D(1,7,12,18) -46.0411 calculate D2E/DX2 analytically ! ! D53 D(1,7,12,19) -165.9362 calculate D2E/DX2 analytically ! ! D54 D(8,7,12,17) -16.0864 calculate D2E/DX2 analytically ! ! D55 D(8,7,12,18) -135.799 calculate D2E/DX2 analytically ! ! D56 D(8,7,12,19) 104.3058 calculate D2E/DX2 analytically ! ! D57 D(11,7,12,17) 161.5364 calculate D2E/DX2 analytically ! ! D58 D(11,7,12,18) 41.8238 calculate D2E/DX2 analytically ! ! D59 D(11,7,12,19) -78.0713 calculate D2E/DX2 analytically ! ! D60 D(7,8,9,10) -2.1026 calculate D2E/DX2 analytically ! ! D61 D(7,8,9,14) -178.9274 calculate D2E/DX2 analytically ! ! D62 D(13,8,9,10) -175.45 calculate D2E/DX2 analytically ! ! D63 D(13,8,9,14) 7.7253 calculate D2E/DX2 analytically ! ! D64 D(1,8,13,20) -68.3567 calculate D2E/DX2 analytically ! ! D65 D(1,8,13,21) 171.8898 calculate D2E/DX2 analytically ! ! D66 D(1,8,13,22) 52.3466 calculate D2E/DX2 analytically ! ! D67 D(7,8,13,20) 23.9847 calculate D2E/DX2 analytically ! ! D68 D(7,8,13,21) -95.7688 calculate D2E/DX2 analytically ! ! D69 D(7,8,13,22) 144.688 calculate D2E/DX2 analytically ! ! D70 D(9,8,13,20) -163.9293 calculate D2E/DX2 analytically ! ! D71 D(9,8,13,21) 76.3172 calculate D2E/DX2 analytically ! ! D72 D(9,8,13,22) -43.226 calculate D2E/DX2 analytically ! ! D73 D(8,9,10,11) 1.2162 calculate D2E/DX2 analytically ! ! D74 D(8,9,10,15) -177.3221 calculate D2E/DX2 analytically ! ! D75 D(14,9,10,11) 178.1658 calculate D2E/DX2 analytically ! ! D76 D(14,9,10,15) -0.3725 calculate D2E/DX2 analytically ! ! D77 D(1,9,14,23) 39.0485 calculate D2E/DX2 analytically ! ! D78 D(1,9,14,24) -82.1861 calculate D2E/DX2 analytically ! ! D79 D(1,9,14,25) 157.4367 calculate D2E/DX2 analytically ! ! D80 D(8,9,14,23) 127.5064 calculate D2E/DX2 analytically ! ! D81 D(8,9,14,24) 6.2718 calculate D2E/DX2 analytically ! ! D82 D(8,9,14,25) -114.1054 calculate D2E/DX2 analytically ! ! D83 D(10,9,14,23) -48.8495 calculate D2E/DX2 analytically ! ! D84 D(10,9,14,24) -170.0842 calculate D2E/DX2 analytically ! ! D85 D(10,9,14,25) 69.5386 calculate D2E/DX2 analytically ! ! D86 D(9,10,11,7) 0.1489 calculate D2E/DX2 analytically ! ! D87 D(9,10,11,16) 174.0189 calculate D2E/DX2 analytically ! ! D88 D(15,10,11,7) 178.6362 calculate D2E/DX2 analytically ! ! D89 D(15,10,11,16) -7.4938 calculate D2E/DX2 analytically ! ! D90 D(1,10,15,26) 75.1179 calculate D2E/DX2 analytically ! ! D91 D(1,10,15,27) -45.9184 calculate D2E/DX2 analytically ! ! D92 D(1,10,15,28) -164.5717 calculate D2E/DX2 analytically ! ! D93 D(9,10,15,26) 165.6064 calculate D2E/DX2 analytically ! ! D94 D(9,10,15,27) 44.5701 calculate D2E/DX2 analytically ! ! D95 D(9,10,15,28) -74.0831 calculate D2E/DX2 analytically ! ! D96 D(11,10,15,26) -12.6503 calculate D2E/DX2 analytically ! ! D97 D(11,10,15,27) -133.6866 calculate D2E/DX2 analytically ! ! D98 D(11,10,15,28) 107.6601 calculate D2E/DX2 analytically ! ! D99 D(1,11,16,29) 68.4142 calculate D2E/DX2 analytically ! ! D100 D(1,11,16,30) -52.5381 calculate D2E/DX2 analytically ! ! D101 D(1,11,16,31) -172.1347 calculate D2E/DX2 analytically ! ! D102 D(7,11,16,29) -24.1573 calculate D2E/DX2 analytically ! ! D103 D(7,11,16,30) -145.1096 calculate D2E/DX2 analytically ! ! D104 D(7,11,16,31) 95.2938 calculate D2E/DX2 analytically ! ! D105 D(10,11,16,29) 163.0779 calculate D2E/DX2 analytically ! ! D106 D(10,11,16,30) 42.1255 calculate D2E/DX2 analytically ! ! D107 D(10,11,16,31) -77.4711 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 75 0 1.069546 -1.976812 10.736865 2 16 0 1.996203 0.070796 10.368085 3 16 0 4.008513 0.053579 11.063260 4 16 0 4.652411 -1.611352 10.160096 5 16 0 3.112047 -2.972200 10.710560 6 8 0 0.430371 -1.991356 12.319555 7 6 0 0.637937 -2.560859 8.533951 8 6 0 0.390835 -3.731132 9.347425 9 6 0 -0.735555 -3.441864 10.195357 10 6 0 -1.150384 -2.097407 9.949074 11 6 0 -0.300950 -1.542810 8.920208 12 6 0 1.715408 -2.399079 7.495377 13 6 0 1.066582 -5.065760 9.226728 14 6 0 -1.351207 -4.337310 11.226457 15 6 0 -2.259489 -1.403771 10.680282 16 6 0 -0.468079 -0.201143 8.269273 17 1 0 2.490804 -3.170098 7.604657 18 1 0 2.209775 -1.417948 7.582913 19 1 0 1.287682 -2.476016 6.481418 20 1 0 2.051954 -4.976402 8.751387 21 1 0 0.446628 -5.738489 8.611095 22 1 0 1.206178 -5.535450 10.211763 23 1 0 -1.425871 -3.815899 12.195006 24 1 0 -0.770179 -5.258979 11.366094 25 1 0 -2.373963 -4.614948 10.921309 26 1 0 -2.239287 -0.317929 10.512847 27 1 0 -2.185298 -1.594983 11.763124 28 1 0 -3.236252 -1.787685 10.340658 29 1 0 0.452183 0.105819 7.752687 30 1 0 -0.726915 0.577697 9.002352 31 1 0 -1.280130 -0.253011 7.525236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Re 0.000000 2 S 2.277584 0.000000 3 S 3.586997 2.129074 0.000000 4 S 3.647347 3.150923 2.000576 0.000000 5 S 2.272289 3.259174 3.175435 2.127825 0.000000 6 O 1.706946 3.242304 4.308496 4.757445 3.277545 7 C 2.319532 3.483467 4.959181 4.434176 3.320851 8 C 2.338554 4.251307 5.509603 4.828554 3.136736 9 C 2.387048 4.453214 5.956304 5.690535 3.910250 10 C 2.358654 3.844176 5.699331 5.826938 4.417402 11 C 2.316648 3.158636 5.070759 5.106642 4.110603 12 C 3.332070 3.798891 4.899352 4.043170 3.551967 13 C 3.438332 5.343323 6.183482 5.065795 3.281567 14 C 3.416387 5.601193 6.930595 6.679177 4.695776 15 C 3.378469 4.514724 6.446580 6.934554 5.595917 16 C 3.406802 3.248330 5.283098 5.637669 5.143533 17 H 3.640691 4.287721 4.965629 3.692222 3.173601 18 H 3.399980 3.165305 4.184934 3.556086 3.607211 19 H 4.290177 4.700471 5.898733 5.059813 4.632510 20 H 3.728913 5.300097 5.871422 4.480000 2.996496 21 H 4.365449 6.263863 7.228292 6.092723 4.377736 22 H 3.599765 5.663794 6.309943 5.222809 3.232860 23 H 3.425715 5.491323 6.766553 6.778377 4.848516 24 H 3.814858 6.087314 7.151984 6.645607 4.553104 25 H 4.341836 6.431221 7.908938 7.679256 5.730562 26 H 3.708160 4.255754 6.282991 7.020888 5.976706 27 H 3.434095 4.712314 6.447547 7.023121 5.573731 28 H 4.328123 5.552773 7.509929 7.892699 6.468446 29 H 3.691044 3.037356 4.859023 5.136750 5.029720 30 H 3.572299 3.088292 5.190984 5.921946 5.500670 31 H 4.336707 4.349827 6.370350 6.631939 6.068896 6 7 8 9 10 6 O 0.000000 7 C 3.833825 0.000000 8 C 3.444117 1.446491 0.000000 9 C 2.824106 2.328716 1.439243 0.000000 10 C 2.851178 2.327112 2.325165 1.428392 0.000000 11 C 3.505935 1.437750 2.334487 2.328366 1.444881 12 C 5.009017 1.505242 2.637980 3.792692 3.784759 13 C 4.407074 2.634047 1.500811 2.612083 3.774631 14 C 3.142036 3.789731 2.633045 1.498005 2.586350 15 C 3.204344 3.786907 3.770588 2.590627 1.498636 16 C 4.518502 2.619463 3.789586 3.779367 2.623564 17 H 5.278738 2.160527 2.786013 4.146682 4.461525 18 H 5.092235 2.163654 3.431161 4.426745 4.165459 19 H 5.920619 2.154590 3.254788 4.338167 4.255837 20 H 4.926648 2.807414 2.159926 3.494291 4.469680 21 H 5.271996 3.184318 2.138873 3.030170 4.195010 22 H 4.195863 3.462100 2.160423 2.855468 4.176425 23 H 2.605783 4.386086 3.378805 2.148263 2.841359 24 H 3.609400 4.157363 2.785192 2.161881 3.485404 25 H 4.086883 4.357786 3.301871 2.141848 2.963174 26 H 3.632028 4.150323 4.463821 3.481520 2.161040 27 H 2.703415 4.396718 4.127371 2.823228 2.148081 28 H 4.171528 4.344114 4.233114 3.001817 2.144787 29 H 5.025426 2.784969 4.155616 4.468043 3.499506 30 H 4.352377 3.454382 4.464800 4.192875 2.869110 31 H 5.378955 3.165857 4.267296 4.194627 3.048544 11 12 13 14 15 11 C 0.000000 12 C 2.613243 0.000000 13 C 3.791473 3.244956 0.000000 14 C 3.772407 5.204020 3.221065 0.000000 15 C 2.636867 5.189804 5.156135 3.119124 0.000000 16 C 1.500573 3.193345 5.190029 5.160691 3.235495 17 H 3.488929 1.098931 2.872814 5.407483 5.928293 18 H 2.847400 1.102125 4.161196 5.871855 5.437667 19 H 3.056521 1.103169 3.780527 5.739647 5.600232 20 H 4.165838 2.886766 1.097676 4.256280 5.922236 21 H 4.272955 3.742498 1.102684 3.469240 5.513110 22 H 4.458780 4.180298 1.100177 3.000894 5.413052 23 H 4.142062 5.827652 4.072486 1.102511 2.967772 24 H 4.473526 5.416606 2.826289 1.098438 4.189392 25 H 4.211866 5.776681 3.861630 1.102827 3.222243 26 H 2.791771 5.392210 5.926615 4.177721 1.098861 27 H 3.411108 5.837443 5.390205 2.916175 1.102094 28 H 3.270113 5.743550 5.522771 3.292206 1.103087 29 H 2.155990 2.817172 5.412533 5.921207 4.266479 30 H 2.164427 4.134865 5.925840 5.430808 3.015037 31 H 2.137364 3.685071 5.618246 5.512312 3.498244 16 17 18 19 20 16 C 0.000000 17 H 4.243983 0.000000 18 H 3.020365 1.774678 0.000000 19 H 3.384401 1.786314 1.784112 0.000000 20 H 5.420895 2.184105 3.748712 3.462485 0.000000 21 H 5.622786 3.433396 4.778381 3.985803 1.782563 22 H 5.918719 3.747286 4.987172 4.825168 1.777799 23 H 5.421734 6.068665 6.343461 6.465581 5.029965 24 H 5.938288 5.398689 6.160041 5.986629 3.857587 25 H 5.490661 6.062486 6.509713 6.139651 4.942465 26 H 2.860846 6.242291 5.439550 5.774883 6.574106 27 H 4.135048 6.452888 6.068127 6.382337 6.201521 28 H 3.804015 6.495840 6.115642 5.986110 6.376427 29 H 1.099077 3.861284 2.332341 2.996673 5.420852 30 H 1.100451 5.133540 3.823814 4.442845 6.215554 31 H 1.102592 4.768191 3.679652 3.553163 5.909032 21 22 23 24 25 21 H 0.000000 22 H 1.783334 0.000000 23 H 4.477390 3.717229 0.000000 24 H 3.049683 2.305408 1.788716 0.000000 25 H 3.815124 3.764066 1.777543 1.784582 0.000000 26 H 6.341393 6.259745 3.965741 5.224967 4.318489 27 H 5.833606 5.425505 2.386571 3.947792 3.140769 28 H 5.671318 5.813565 3.290857 4.379831 3.012327 29 H 5.907015 6.199958 6.216201 6.582699 6.349245 30 H 6.436186 6.524575 5.475880 6.297295 5.775701 31 H 5.852457 6.426766 5.875556 6.330241 5.635271 26 27 28 29 30 26 H 0.000000 27 H 1.788008 0.000000 28 H 1.784312 1.779058 0.000000 29 H 3.878410 5.092410 4.887485 0.000000 30 H 2.317544 3.803851 3.699036 1.781742 0.000000 31 H 3.138474 4.536509 3.756094 1.783648 1.782693 31 31 H 0.000000 Stoichiometry C10H15OReS4 Framework group C1[X(C10H15OReS4)] Deg. of freedom 87 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 75 0 -0.168940 -0.108603 -0.453651 2 16 0 1.415164 -1.622016 0.168911 3 16 0 3.326646 -0.913181 -0.444886 4 16 0 3.241791 0.942144 0.298670 5 16 0 1.355541 1.576405 -0.454600 6 8 0 -0.645916 -0.468867 -2.052515 7 6 0 -0.951833 0.457119 1.655204 8 6 0 -1.549433 1.376346 0.711682 9 6 0 -2.422143 0.615951 -0.143652 10 6 0 -2.330600 -0.759869 0.229233 11 6 0 -1.417809 -0.866978 1.344141 12 6 0 0.026988 0.798876 2.746472 13 6 0 -1.423553 2.871866 0.714629 14 6 0 -3.243548 1.125060 -1.288256 15 6 0 -3.047391 -1.877338 -0.466026 16 6 0 -1.128609 -2.113176 2.128408 17 1 0 0.470151 1.791504 2.585393 18 1 0 0.852837 0.070024 2.784239 19 1 0 -0.475023 0.796421 3.728796 20 1 0 -0.513779 3.198120 1.234976 21 1 0 -2.292569 3.313912 1.229718 22 1 0 -1.391910 3.273957 -0.308948 23 1 0 -3.047001 0.533088 -2.197360 24 1 0 -3.033625 2.181594 -1.503276 25 1 0 -4.316772 1.025200 -1.054920 26 1 0 -2.641860 -2.858414 -0.182249 27 1 0 -2.966423 -1.765226 -1.559409 28 1 0 -4.119731 -1.858913 -0.208058 29 1 0 -0.202241 -2.008725 2.710561 30 1 0 -1.025961 -2.991694 1.473685 31 1 0 -1.956963 -2.305423 2.830248 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5161300 0.2806985 0.2594427 Standard basis: def2TZVPP (5D, 7F) There are 884 symmetry adapted cartesian basis functions of A symmetry. There are 775 symmetry adapted basis functions of A symmetry. 775 basis functions, 1192 primitive gaussians, 884 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1962.1721845599 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Dichloromethane, Eps= 8.930000 Eps(inf)= 2.028346 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36735 LenP2D= 76723. LDataN: DoStor=T MaxTD1= 9 Len= 602 NBasis= 775 RedAO= T EigKep= 5.93D-06 NBF= 775 NBsUse= 775 1.00D-06 EigRej= -1.00D+00 NBFU= 775 Defaulting to unpruned grid for atomic number 75. Initial guess from the checkpoint file: "checkpoint.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Inv3: Mode=1 IEnd= 18406587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1597. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2397 1080. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1597. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1258 224. Error on total polarization charges = 0.01886 SCF Done: E(RMN15L) = -2135.88516972 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0282 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 775 NBasis= 775 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 775 NOA= 81 NOB= 81 NVA= 694 NVB= 694 **** Warning!!: The largest alpha MO coefficient is 0.50992925D+02 **** Warning!!: The smallest alpha delta epsilon is 0.90800225D-01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36735 LenP2D= 76723. LDataN: DoStor=T MaxTD1=10 Len= 848 Number of processors reduced to 39 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 32 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 75. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.86D-14 1.04D-09 XBig12= 7.57D+02 1.14D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.86D-14 1.04D-09 XBig12= 4.13D+02 3.83D+00. 93 vectors produced by pass 2 Test12= 5.86D-14 1.04D-09 XBig12= 1.11D+01 2.88D-01. 93 vectors produced by pass 3 Test12= 5.86D-14 1.04D-09 XBig12= 1.04D-01 3.90D-02. 93 vectors produced by pass 4 Test12= 5.86D-14 1.04D-09 XBig12= 4.89D-04 1.60D-03. 93 vectors produced by pass 5 Test12= 5.86D-14 1.04D-09 XBig12= 1.76D-06 8.06D-05. 47 vectors produced by pass 6 Test12= 5.86D-14 1.04D-09 XBig12= 6.08D-09 5.74D-06. 6 vectors produced by pass 7 Test12= 5.86D-14 1.04D-09 XBig12= 1.44D-11 1.76D-07. 3 vectors produced by pass 8 Test12= 5.86D-14 1.04D-09 XBig12= 4.25D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 614 with 96 vectors. Isotropic polarizability for W= 0.000000 349.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 1-A. Alpha occ. eigenvalues -- -88.62376 -88.62241 -88.60290 -88.60264 -19.06554 Alpha occ. eigenvalues -- -10.19144 -10.19107 -10.18516 -10.18437 -10.17912 Alpha occ. eigenvalues -- -10.14984 -10.14962 -10.14867 -10.14838 -10.14764 Alpha occ. eigenvalues -- -7.95722 -7.95605 -7.93767 -7.93744 -5.89839 Alpha occ. eigenvalues -- -5.89720 -5.89384 -5.89283 -5.88528 -5.88388 Alpha occ. eigenvalues -- -5.87909 -5.87866 -5.87097 -5.87088 -5.86867 Alpha occ. eigenvalues -- -5.86833 -3.25945 -1.83560 -1.80989 -1.79943 Alpha occ. eigenvalues -- -0.95892 -0.92663 -0.81277 -0.80264 -0.80064 Alpha occ. eigenvalues -- -0.73057 -0.72977 -0.72222 -0.71479 -0.65847 Alpha occ. eigenvalues -- -0.63566 -0.63411 -0.56003 -0.52514 -0.52309 Alpha occ. eigenvalues -- -0.47093 -0.46450 -0.43124 -0.42469 -0.42343 Alpha occ. eigenvalues -- -0.42052 -0.41534 -0.40034 -0.39679 -0.38741 Alpha occ. eigenvalues -- -0.38698 -0.38587 -0.37929 -0.37868 -0.37547 Alpha occ. eigenvalues -- -0.37070 -0.36561 -0.36180 -0.35604 -0.34629 Alpha occ. eigenvalues -- -0.33564 -0.33435 -0.31063 -0.30887 -0.29702 Alpha occ. eigenvalues -- -0.26523 -0.25341 -0.24321 -0.22779 -0.20797 Alpha occ. eigenvalues -- -0.19515 Alpha virt. eigenvalues -- -0.10435 -0.09621 -0.05762 -0.04959 -0.04058 Alpha virt. eigenvalues -- -0.02112 -0.01055 0.00655 0.01585 0.02846 Alpha virt. eigenvalues -- 0.04428 0.04833 0.06018 0.06794 0.07515 Alpha virt. eigenvalues -- 0.07804 0.08730 0.09594 0.09893 0.10221 Alpha virt. eigenvalues -- 0.11330 0.11697 0.12440 0.13006 0.13497 Alpha virt. eigenvalues -- 0.13836 0.14525 0.14795 0.15142 0.15432 Alpha virt. eigenvalues -- 0.16062 0.16670 0.17722 0.17895 0.18338 Alpha virt. eigenvalues -- 0.18779 0.19233 0.19565 0.20244 0.21192 Alpha virt. eigenvalues -- 0.21505 0.21745 0.22127 0.22605 0.23626 Alpha virt. eigenvalues -- 0.23931 0.24655 0.25074 0.25560 0.26318 Alpha virt. eigenvalues -- 0.26789 0.27286 0.27928 0.28634 0.29285 Alpha virt. eigenvalues -- 0.29918 0.30098 0.30573 0.31727 0.32056 Alpha virt. eigenvalues -- 0.32924 0.33154 0.33542 0.34607 0.34965 Alpha virt. eigenvalues -- 0.36078 0.36426 0.36977 0.37591 0.38648 Alpha virt. eigenvalues -- 0.39493 0.39984 0.40255 0.40800 0.41412 Alpha virt. eigenvalues -- 0.41977 0.42190 0.42680 0.43000 0.43497 Alpha virt. eigenvalues -- 0.43580 0.43951 0.44146 0.44419 0.44834 Alpha virt. eigenvalues -- 0.45480 0.45988 0.47143 0.47601 0.47676 Alpha virt. eigenvalues -- 0.48131 0.48574 0.48976 0.49624 0.50392 Alpha virt. eigenvalues -- 0.50815 0.51012 0.51810 0.52314 0.53007 Alpha virt. eigenvalues -- 0.53454 0.54187 0.54867 0.55659 0.56392 Alpha virt. eigenvalues -- 0.56606 0.57931 0.58168 0.59189 0.59250 Alpha virt. eigenvalues -- 0.60161 0.60888 0.61296 0.62306 0.62702 Alpha virt. eigenvalues -- 0.63408 0.63808 0.65481 0.66343 0.67007 Alpha virt. eigenvalues -- 0.67895 0.68525 0.68890 0.69525 0.70884 Alpha virt. eigenvalues -- 0.71523 0.72558 0.74275 0.74340 0.74884 Alpha virt. eigenvalues -- 0.75654 0.76186 0.77014 0.77828 0.78193 Alpha virt. eigenvalues -- 0.80935 0.81305 0.83339 0.84005 0.84637 Alpha virt. eigenvalues -- 0.85428 0.86107 0.87830 0.88342 0.88603 Alpha virt. eigenvalues -- 0.89717 0.91316 0.91982 0.92510 0.93578 Alpha virt. eigenvalues -- 0.93774 0.94476 0.94817 0.95158 0.95698 Alpha virt. eigenvalues -- 0.97626 0.98437 0.98993 1.00739 1.00874 Alpha virt. eigenvalues -- 1.01154 1.01872 1.03541 1.03877 1.04988 Alpha virt. eigenvalues -- 1.05570 1.06711 1.07143 1.08325 1.09100 Alpha virt. eigenvalues -- 1.09322 1.09786 1.11028 1.12013 1.12373 Alpha virt. eigenvalues -- 1.12590 1.13611 1.15021 1.15526 1.15808 Alpha virt. eigenvalues -- 1.17105 1.17894 1.18490 1.20505 1.20975 Alpha virt. eigenvalues -- 1.21634 1.22479 1.22788 1.23701 1.24662 Alpha virt. eigenvalues -- 1.26446 1.27500 1.27629 1.28515 1.29319 Alpha virt. eigenvalues -- 1.29415 1.30713 1.32904 1.33909 1.34560 Alpha virt. eigenvalues -- 1.34579 1.36271 1.37054 1.37941 1.38655 Alpha virt. eigenvalues -- 1.39948 1.40239 1.40466 1.41233 1.43944 Alpha virt. eigenvalues -- 1.44276 1.45356 1.46301 1.47369 1.47982 Alpha virt. eigenvalues -- 1.48507 1.49747 1.49869 1.50821 1.51385 Alpha virt. eigenvalues -- 1.51861 1.52681 1.52761 1.53941 1.54137 Alpha virt. eigenvalues -- 1.54391 1.55071 1.55694 1.56581 1.57037 Alpha virt. eigenvalues -- 1.57176 1.57548 1.57927 1.58934 1.59111 Alpha virt. eigenvalues -- 1.59709 1.60035 1.61100 1.61270 1.61632 Alpha virt. eigenvalues -- 1.62498 1.62943 1.63143 1.63659 1.64687 Alpha virt. eigenvalues -- 1.65301 1.66065 1.66653 1.67348 1.67973 Alpha virt. eigenvalues -- 1.68339 1.68528 1.69423 1.69810 1.70514 Alpha virt. eigenvalues -- 1.70837 1.71924 1.72557 1.72636 1.73777 Alpha virt. eigenvalues -- 1.74825 1.74966 1.75098 1.76272 1.76333 Alpha virt. eigenvalues -- 1.77978 1.78297 1.78612 1.79100 1.80369 Alpha virt. eigenvalues -- 1.80865 1.82572 1.84184 1.84834 1.85670 Alpha virt. eigenvalues -- 1.86006 1.86316 1.87967 1.88435 1.89046 Alpha virt. eigenvalues -- 1.89870 1.91434 1.92499 1.93408 1.94831 Alpha virt. eigenvalues -- 1.95131 1.96902 1.97260 1.98997 1.99503 Alpha virt. eigenvalues -- 1.99863 2.00835 2.02491 2.02836 2.03628 Alpha virt. eigenvalues -- 2.03974 2.05116 2.06834 2.07563 2.08669 Alpha virt. eigenvalues -- 2.09205 2.09806 2.11043 2.13442 2.15234 Alpha virt. eigenvalues -- 2.15610 2.16874 2.17445 2.19804 2.20112 Alpha virt. eigenvalues -- 2.20338 2.23169 2.24295 2.25170 2.26464 Alpha virt. eigenvalues -- 2.27233 2.27638 2.31042 2.31919 2.33511 Alpha virt. eigenvalues -- 2.34674 2.36838 2.37501 2.38308 2.41075 Alpha virt. eigenvalues -- 2.41581 2.42818 2.44322 2.44760 2.46534 Alpha virt. eigenvalues -- 2.48096 2.48889 2.49175 2.50895 2.52121 Alpha virt. eigenvalues -- 2.53027 2.54385 2.55258 2.56013 2.57866 Alpha virt. eigenvalues -- 2.59096 2.60510 2.61192 2.61602 2.64009 Alpha virt. eigenvalues -- 2.65034 2.66889 2.67809 2.68854 2.69724 Alpha virt. eigenvalues -- 2.70151 2.70815 2.71676 2.72824 2.73754 Alpha virt. eigenvalues -- 2.74661 2.75164 2.75788 2.77660 2.78756 Alpha virt. eigenvalues -- 2.79259 2.79884 2.80793 2.82474 2.83733 Alpha virt. eigenvalues -- 2.85171 2.85717 2.86099 2.87516 2.88326 Alpha virt. eigenvalues -- 2.89261 2.91306 2.92675 2.93425 2.93977 Alpha virt. eigenvalues -- 2.94318 2.95143 2.95651 2.96410 2.97089 Alpha virt. eigenvalues -- 2.98412 2.99108 3.01524 3.02094 3.02703 Alpha virt. eigenvalues -- 3.02847 3.05598 3.07474 3.07674 3.09195 Alpha virt. eigenvalues -- 3.09554 3.10130 3.10836 3.11862 3.12201 Alpha virt. eigenvalues -- 3.14390 3.15371 3.15669 3.16497 3.16819 Alpha virt. eigenvalues -- 3.17684 3.18335 3.20272 3.21770 3.22705 Alpha virt. eigenvalues -- 3.24146 3.25066 3.25667 3.27022 3.27592 Alpha virt. eigenvalues -- 3.28505 3.28822 3.29427 3.30901 3.32580 Alpha virt. eigenvalues -- 3.33166 3.34109 3.35458 3.36317 3.36767 Alpha virt. eigenvalues -- 3.38988 3.39463 3.40052 3.41142 3.42083 Alpha virt. eigenvalues -- 3.43900 3.44698 3.46135 3.47069 3.48813 Alpha virt. eigenvalues -- 3.49081 3.49284 3.50440 3.51528 3.52349 Alpha virt. eigenvalues -- 3.53619 3.54538 3.55503 3.58097 3.59285 Alpha virt. eigenvalues -- 3.60200 3.61789 3.62570 3.63680 3.64677 Alpha virt. eigenvalues -- 3.65596 3.67339 3.67890 3.68195 3.68777 Alpha virt. eigenvalues -- 3.69670 3.71445 3.72515 3.73330 3.74322 Alpha virt. eigenvalues -- 3.74658 3.76941 3.77935 3.79073 3.79909 Alpha virt. eigenvalues -- 3.80474 3.81991 3.82334 3.83340 3.83513 Alpha virt. eigenvalues -- 3.84141 3.85033 3.85590 3.86810 3.88150 Alpha virt. eigenvalues -- 3.88402 3.88865 3.89546 3.91264 3.92708 Alpha virt. eigenvalues -- 3.93157 3.94438 3.94947 3.96293 3.96559 Alpha virt. eigenvalues -- 3.98849 4.06989 4.08952 4.09894 4.11303 Alpha virt. eigenvalues -- 4.12092 4.12736 4.14944 4.15861 4.16780 Alpha virt. eigenvalues -- 4.18838 4.19485 4.20796 4.21234 4.22306 Alpha virt. eigenvalues -- 4.23986 4.24879 4.26708 4.27953 4.29151 Alpha virt. eigenvalues -- 4.29723 4.29912 4.31340 4.32349 4.33295 Alpha virt. eigenvalues -- 4.33682 4.34597 4.35789 4.36384 4.38051 Alpha virt. eigenvalues -- 4.39890 4.41456 4.41745 4.42910 4.43491 Alpha virt. eigenvalues -- 4.44177 4.44830 4.45080 4.46297 4.46965 Alpha virt. eigenvalues -- 4.48148 4.48905 4.50793 4.51140 4.54801 Alpha virt. eigenvalues -- 4.55925 4.56732 4.57059 4.58099 4.60714 Alpha virt. eigenvalues -- 4.62385 4.62907 4.63587 4.64283 4.65560 Alpha virt. eigenvalues -- 4.66540 4.67924 4.68067 4.69157 4.71262 Alpha virt. eigenvalues -- 4.72411 4.73263 4.75957 4.77733 4.79387 Alpha virt. eigenvalues -- 4.80909 4.81693 4.83986 4.84446 4.85829 Alpha virt. eigenvalues -- 4.87612 4.89590 4.89926 4.93059 4.93720 Alpha virt. eigenvalues -- 4.95606 4.98476 5.00312 5.00746 5.03789 Alpha virt. eigenvalues -- 5.06601 5.09864 5.11437 5.11910 5.15361 Alpha virt. eigenvalues -- 5.16473 5.18883 5.20308 5.21018 5.21890 Alpha virt. eigenvalues -- 5.22985 5.24967 5.26261 5.27700 5.28959 Alpha virt. eigenvalues -- 5.31654 5.32860 5.44228 5.46234 5.46554 Alpha virt. eigenvalues -- 5.48018 5.48919 5.49368 5.49724 5.50863 Alpha virt. eigenvalues -- 5.51469 5.52914 5.53243 5.55295 5.56063 Alpha virt. eigenvalues -- 5.57868 5.60427 5.61414 5.61745 5.62093 Alpha virt. eigenvalues -- 5.63724 5.64485 5.65289 5.67431 5.68473 Alpha virt. eigenvalues -- 5.70228 5.75102 5.75559 5.76461 5.77088 Alpha virt. eigenvalues -- 5.77877 5.78018 5.78328 5.79415 5.81157 Alpha virt. eigenvalues -- 5.82072 5.83722 5.84115 5.85005 5.86365 Alpha virt. eigenvalues -- 5.86702 5.89377 5.89711 5.92218 5.95152 Alpha virt. eigenvalues -- 5.95575 5.96568 5.99084 6.01081 6.03934 Alpha virt. eigenvalues -- 6.05017 6.06641 6.10783 6.11968 6.13572 Alpha virt. eigenvalues -- 6.14042 6.14150 6.15424 6.17436 6.18099 Alpha virt. eigenvalues -- 6.21103 6.41151 6.77035 6.79676 6.91877 Alpha virt. eigenvalues -- 6.92825 6.94993 6.96869 6.97706 6.99075 Alpha virt. eigenvalues -- 7.00984 7.02329 7.03830 7.04950 7.05657 Alpha virt. eigenvalues -- 7.07452 7.08525 7.10166 7.11964 7.13179 Alpha virt. eigenvalues -- 7.15248 7.16393 7.20134 7.22211 7.23389 Alpha virt. eigenvalues -- 7.27355 7.39794 9.13280 9.18382 9.27802 Alpha virt. eigenvalues -- 9.28873 9.30514 9.34093 9.40790 9.53779 Alpha virt. eigenvalues -- 9.62239 9.65567 9.75577 9.78137 19.08925 Alpha virt. eigenvalues -- 19.20486 19.46111 19.52466 22.75452 23.50776 Alpha virt. eigenvalues -- 23.53852 23.73567 23.78126 23.79521 23.82572 Alpha virt. eigenvalues -- 23.85402 24.00187 24.03276 43.93925 45.31948 Alpha virt. eigenvalues -- 45.93390 47.16351 68.62357 512.46569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Re 13.000467 0.276354 -0.078881 -0.070321 0.251223 0.480477 2 S 0.276354 16.055573 0.145231 -0.077985 -0.028424 -0.012055 3 S -0.078881 0.145231 15.846817 0.280305 -0.075514 -0.000706 4 S -0.070321 -0.077985 0.280305 15.834805 0.149267 0.000244 5 S 0.251223 -0.028424 -0.075514 0.149267 16.071289 -0.008625 6 O 0.480477 -0.012055 -0.000706 0.000244 -0.008625 7.939204 7 C -0.163107 -0.043434 -0.003498 -0.007312 -0.008141 0.007113 8 C 0.181156 -0.002775 0.000566 0.007372 0.067376 -0.037639 9 C -0.041286 0.015151 0.000180 -0.000256 -0.049368 0.046808 10 C 0.014707 -0.064055 0.000238 0.000135 0.018991 0.012605 11 C 0.129792 0.076153 0.004755 -0.001576 -0.026315 -0.019861 12 C -0.007325 -0.026712 0.002786 -0.006956 0.001089 -0.000023 13 C 0.062141 0.000796 -0.000170 -0.000499 -0.040062 -0.000568 14 C 0.003922 0.000094 -0.000018 0.000014 -0.000570 -0.015690 15 C 0.010733 -0.001352 0.000008 -0.000007 -0.000004 -0.012751 16 C 0.042553 -0.015509 -0.001873 0.000061 0.001260 0.000061 17 H -0.001223 0.000060 -0.000032 0.000575 0.003083 0.000018 18 H 0.012329 0.012532 -0.000862 0.007323 -0.007386 0.000080 19 H 0.004304 0.000670 -0.000054 0.000270 0.001102 -0.000013 20 H -0.014867 0.000006 0.000044 -0.000481 0.013865 -0.000015 21 H 0.004100 -0.000005 0.000003 -0.000002 0.001590 0.000005 22 H -0.008642 0.000057 0.000011 0.000192 -0.000034 -0.000088 23 H -0.005535 0.000147 -0.000005 -0.000009 -0.000141 0.011577 24 H -0.000906 0.000007 -0.000000 0.000003 -0.000068 -0.000098 25 H 0.002001 -0.000022 0.000000 0.000001 0.000003 0.000407 26 H -0.001826 0.000008 0.000011 0.000000 0.000017 -0.000497 27 H -0.006880 -0.000225 -0.000006 -0.000002 0.000039 0.009932 28 H 0.001461 0.000026 0.000001 0.000000 -0.000017 0.000384 29 H -0.010213 0.006434 0.000030 -0.000071 -0.000090 -0.000002 30 H -0.005873 0.000925 0.000185 0.000030 0.000095 -0.000088 31 H 0.004219 0.001215 -0.000007 0.000006 -0.000011 0.000003 7 8 9 10 11 12 1 Re -0.163107 0.181156 -0.041286 0.014707 0.129792 -0.007325 2 S -0.043434 -0.002775 0.015151 -0.064055 0.076153 -0.026712 3 S -0.003498 0.000566 0.000180 0.000238 0.004755 0.002786 4 S -0.007312 0.007372 -0.000256 0.000135 -0.001576 -0.006956 5 S -0.008141 0.067376 -0.049368 0.018991 -0.026315 0.001089 6 O 0.007113 -0.037639 0.046808 0.012605 -0.019861 -0.000023 7 C 6.815312 -0.711454 0.342013 0.029601 -0.433677 0.361405 8 C -0.711454 6.921869 -1.132545 0.671901 -0.087457 -0.164361 9 C 0.342013 -1.132545 7.342800 -1.081251 0.587101 0.043859 10 C 0.029601 0.671901 -1.081251 7.398962 -1.097964 0.030149 11 C -0.433677 -0.087457 0.587101 -1.097964 6.836867 -0.094974 12 C 0.361405 -0.164361 0.043859 0.030149 -0.094974 5.040357 13 C -0.242714 0.402468 -0.228773 0.072431 0.017006 -0.022845 14 C 0.033317 -0.179922 0.404852 -0.139820 0.054813 -0.000589 15 C 0.017927 0.065887 -0.167808 0.417516 -0.178169 -0.001047 16 C -0.179424 0.009043 0.056729 -0.200672 0.378688 -0.018879 17 H -0.028100 -0.013919 0.009676 -0.005990 0.020038 0.384983 18 H -0.049667 0.022414 -0.007560 0.015767 -0.021911 0.391085 19 H -0.065553 0.005476 -0.001575 -0.000883 -0.002247 0.430233 20 H 0.000236 -0.017632 0.025443 -0.007109 0.006330 -0.002696 21 H -0.006172 -0.055650 -0.005710 0.000790 0.000154 0.000513 22 H 0.019108 -0.019547 -0.020274 0.003844 -0.003151 0.000346 23 H -0.000948 0.003443 -0.017705 -0.020219 0.006214 0.000048 24 H 0.005653 -0.012722 -0.016001 0.017095 -0.004434 0.000051 25 H -0.001893 0.007638 -0.062883 -0.000992 0.000651 -0.000008 26 H 0.006725 -0.005083 0.020889 -0.017877 -0.010507 0.000120 27 H -0.003365 0.005360 -0.017236 -0.013966 0.007289 -0.000001 28 H -0.000800 0.000668 -0.002859 -0.066761 0.007186 0.000021 29 H -0.018171 0.006560 -0.006278 0.029045 -0.013708 0.001494 30 H 0.023521 -0.004191 0.005464 -0.025228 -0.021865 0.000214 31 H -0.004638 0.000417 0.000235 -0.006425 -0.056771 0.000198 13 14 15 16 17 18 1 Re 0.062141 0.003922 0.010733 0.042553 -0.001223 0.012329 2 S 0.000796 0.000094 -0.001352 -0.015509 0.000060 0.012532 3 S -0.000170 -0.000018 0.000008 -0.001873 -0.000032 -0.000862 4 S -0.000499 0.000014 -0.000007 0.000061 0.000575 0.007323 5 S -0.040062 -0.000570 -0.000004 0.001260 0.003083 -0.007386 6 O -0.000568 -0.015690 -0.012751 0.000061 0.000018 0.000080 7 C -0.242714 0.033317 0.017927 -0.179424 -0.028100 -0.049667 8 C 0.402468 -0.179922 0.065887 0.009043 -0.013919 0.022414 9 C -0.228773 0.404852 -0.167808 0.056729 0.009676 -0.007560 10 C 0.072431 -0.139820 0.417516 -0.200672 -0.005990 0.015767 11 C 0.017006 0.054813 -0.178169 0.378688 0.020038 -0.021911 12 C -0.022845 -0.000589 -0.001047 -0.018879 0.384983 0.391085 13 C 5.160217 -0.019950 -0.000163 -0.001338 -0.005034 0.001819 14 C -0.019950 4.952063 -0.007967 -0.000325 0.000066 -0.000021 15 C -0.000163 -0.007967 4.962537 -0.013142 0.000010 0.000176 16 C -0.001338 -0.000325 -0.013142 5.073691 0.001080 -0.008625 17 H -0.005034 0.000066 0.000010 0.001080 0.536020 -0.010106 18 H 0.001819 -0.000021 0.000176 -0.008625 -0.010106 0.571831 19 H -0.000043 -0.000008 -0.000008 0.000319 -0.000379 -0.013111 20 H 0.361385 0.001117 0.000003 0.000076 0.003834 -0.000555 21 H 0.438141 -0.000430 -0.000054 -0.000035 -0.000058 -0.000042 22 H 0.405528 -0.001735 0.000103 0.000004 -0.000161 0.000028 23 H -0.000764 0.397864 -0.006362 0.000039 -0.000004 -0.000008 24 H 0.002706 0.375985 0.000352 0.000005 -0.000010 -0.000000 25 H 0.001051 0.437205 0.002507 -0.000038 0.000002 0.000002 26 H -0.000006 0.000366 0.373922 -0.000279 -0.000001 -0.000020 27 H 0.000116 -0.004318 0.391697 -0.000064 -0.000002 -0.000006 28 H -0.000059 0.001563 0.439926 0.000500 0.000000 0.000003 29 H 0.000116 -0.000000 0.000571 0.372013 -0.000085 0.002886 30 H -0.000004 0.000135 -0.002438 0.406779 -0.000000 0.000038 31 H -0.000039 -0.000062 0.000152 0.438842 -0.000044 -0.000129 19 20 21 22 23 24 1 Re 0.004304 -0.014867 0.004100 -0.008642 -0.005535 -0.000906 2 S 0.000670 0.000006 -0.000005 0.000057 0.000147 0.000007 3 S -0.000054 0.000044 0.000003 0.000011 -0.000005 -0.000000 4 S 0.000270 -0.000481 -0.000002 0.000192 -0.000009 0.000003 5 S 0.001102 0.013865 0.001590 -0.000034 -0.000141 -0.000068 6 O -0.000013 -0.000015 0.000005 -0.000088 0.011577 -0.000098 7 C -0.065553 0.000236 -0.006172 0.019108 -0.000948 0.005653 8 C 0.005476 -0.017632 -0.055650 -0.019547 0.003443 -0.012722 9 C -0.001575 0.025443 -0.005710 -0.020274 -0.017705 -0.016001 10 C -0.000883 -0.007109 0.000790 0.003844 -0.020219 0.017095 11 C -0.002247 0.006330 0.000154 -0.003151 0.006214 -0.004434 12 C 0.430233 -0.002696 0.000513 0.000346 0.000048 0.000051 13 C -0.000043 0.361385 0.438141 0.405528 -0.000764 0.002706 14 C -0.000008 0.001117 -0.000430 -0.001735 0.397864 0.375985 15 C -0.000008 0.000003 -0.000054 0.000103 -0.006362 0.000352 16 C 0.000319 0.000076 -0.000035 0.000004 0.000039 0.000005 17 H -0.000379 0.003834 -0.000058 -0.000161 -0.000004 -0.000010 18 H -0.013111 -0.000555 -0.000042 0.000028 -0.000008 -0.000000 19 H 0.508248 -0.000060 0.000220 -0.000090 0.000004 0.000003 20 H -0.000060 0.535608 -0.003257 -0.005996 0.000037 -0.000159 21 H 0.000220 -0.003257 0.500928 -0.013034 -0.000082 -0.000635 22 H -0.000090 -0.005996 -0.013034 0.539926 -0.000103 0.000345 23 H 0.000004 0.000037 -0.000082 -0.000103 0.552737 -0.003155 24 H 0.000003 -0.000159 -0.000635 0.000345 -0.003155 0.514176 25 H -0.000005 -0.000059 0.000400 -0.000219 -0.017971 -0.001273 26 H 0.000002 -0.000000 0.000000 0.000001 0.000178 -0.000001 27 H 0.000004 -0.000001 0.000001 -0.000033 0.008142 0.000143 28 H -0.000008 0.000001 -0.000003 0.000011 -0.001808 -0.000063 29 H -0.000983 -0.000016 0.000004 -0.000001 -0.000000 -0.000001 30 H -0.000165 0.000000 0.000001 -0.000000 -0.000030 -0.000000 31 H 0.000515 0.000003 -0.000004 0.000001 0.000005 0.000000 25 26 27 28 29 30 1 Re 0.002001 -0.001826 -0.006880 0.001461 -0.010213 -0.005873 2 S -0.000022 0.000008 -0.000225 0.000026 0.006434 0.000925 3 S 0.000000 0.000011 -0.000006 0.000001 0.000030 0.000185 4 S 0.000001 0.000000 -0.000002 0.000000 -0.000071 0.000030 5 S 0.000003 0.000017 0.000039 -0.000017 -0.000090 0.000095 6 O 0.000407 -0.000497 0.009932 0.000384 -0.000002 -0.000088 7 C -0.001893 0.006725 -0.003365 -0.000800 -0.018171 0.023521 8 C 0.007638 -0.005083 0.005360 0.000668 0.006560 -0.004191 9 C -0.062883 0.020889 -0.017236 -0.002859 -0.006278 0.005464 10 C -0.000992 -0.017877 -0.013966 -0.066761 0.029045 -0.025228 11 C 0.000651 -0.010507 0.007289 0.007186 -0.013708 -0.021865 12 C -0.000008 0.000120 -0.000001 0.000021 0.001494 0.000214 13 C 0.001051 -0.000006 0.000116 -0.000059 0.000116 -0.000004 14 C 0.437205 0.000366 -0.004318 0.001563 -0.000000 0.000135 15 C 0.002507 0.373922 0.391697 0.439926 0.000571 -0.002438 16 C -0.000038 -0.000279 -0.000064 0.000500 0.372013 0.406779 17 H 0.000002 -0.000001 -0.000002 0.000000 -0.000085 -0.000000 18 H 0.000002 -0.000020 -0.000006 0.000003 0.002886 0.000038 19 H -0.000005 0.000002 0.000004 -0.000008 -0.000983 -0.000165 20 H -0.000059 -0.000000 -0.000001 0.000001 -0.000016 0.000000 21 H 0.000400 0.000000 0.000001 -0.000003 0.000004 0.000001 22 H -0.000219 0.000001 -0.000033 0.000011 -0.000001 -0.000000 23 H -0.017971 0.000178 0.008142 -0.001808 -0.000000 -0.000030 24 H -0.001273 -0.000001 0.000143 -0.000063 -0.000001 -0.000000 25 H 0.511919 -0.000065 -0.002330 0.000922 0.000001 0.000009 26 H -0.000065 0.517673 -0.004188 -0.001508 -0.000101 0.001426 27 H -0.002330 -0.004188 0.551045 -0.016692 0.000022 -0.000286 28 H 0.000922 -0.001508 -0.016692 0.510440 -0.000056 -0.000173 29 H 0.000001 -0.000101 0.000022 -0.000056 0.535926 -0.008286 30 H 0.000009 0.001426 -0.000286 -0.000173 -0.008286 0.546263 31 H -0.000005 -0.000533 -0.000035 0.000405 -0.003776 -0.013113 31 1 Re 0.004219 2 S 0.001215 3 S -0.000007 4 S 0.000006 5 S -0.000011 6 O 0.000003 7 C -0.004638 8 C 0.000417 9 C 0.000235 10 C -0.006425 11 C -0.056771 12 C 0.000198 13 C -0.000039 14 C -0.000062 15 C 0.000152 16 C 0.438842 17 H -0.000044 18 H -0.000129 19 H 0.000515 20 H 0.000003 21 H -0.000004 22 H 0.000001 23 H 0.000005 24 H 0.000000 25 H -0.000005 26 H -0.000533 27 H -0.000035 28 H 0.000405 29 H -0.003776 30 H -0.013113 31 H 0.500158 Mulliken charges: 1 1 Re 0.934948 2 S -0.318887 3 S -0.119544 4 S -0.115127 5 S -0.335517 6 O -0.400201 7 C 0.310139 8 C 0.065285 9 C -0.041833 10 C 0.015437 11 C -0.058451 12 C -0.342533 13 C -0.362890 14 C -0.291953 15 C -0.292757 16 C -0.341538 17 H 0.105701 18 H 0.081698 19 H 0.133817 20 H 0.104917 21 H 0.138322 22 H 0.103605 23 H 0.094414 24 H 0.123002 25 H 0.123045 26 H 0.121156 27 H 0.095844 28 H 0.127288 29 H 0.106738 30 H 0.096655 31 H 0.139220 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Re 0.934948 2 S -0.318887 3 S -0.119544 4 S -0.115127 5 S -0.335517 6 O -0.400201 7 C 0.310139 8 C 0.065285 9 C -0.041833 10 C 0.015437 11 C -0.058451 12 C -0.021317 13 C -0.016046 14 C 0.048508 15 C 0.051532 16 C 0.001075 APT charges: 1 1 Re 1.051861 2 S -0.165298 3 S -0.154081 4 S -0.212518 5 S -0.086773 6 O -0.839755 7 C -0.120398 8 C 0.083586 9 C 0.015453 10 C 0.044744 11 C 0.074594 12 C 0.068135 13 C 0.042725 14 C 0.086117 15 C 0.075615 16 C 0.043940 17 H 0.014843 18 H 0.017757 19 H -0.035092 20 H 0.025070 21 H -0.020616 22 H 0.003428 23 H 0.018635 24 H 0.001956 25 H -0.032405 26 H 0.004477 27 H 0.016757 28 H -0.034354 29 H 0.019838 30 H 0.007543 31 H -0.015783 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Re 1.051861 2 S -0.165298 3 S -0.154081 4 S -0.212518 5 S -0.086773 6 O -0.839755 7 C -0.120398 8 C 0.083586 9 C 0.015453 10 C 0.044744 11 C 0.074594 12 C 0.065642 13 C 0.050607 14 C 0.074303 15 C 0.062495 16 C 0.055538 Electronic spatial extent (au): = 4862.1106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.3090 Y= 0.9395 Z= 4.6457 Tot= 10.4462 Quadrupole moment (field-independent basis, Debye-Ang): XX= -142.3534 YY= -139.6231 ZZ= -145.4662 XY= 0.0182 XZ= -0.2178 YZ= -0.9710 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1275 YY= 2.8578 ZZ= -2.9853 XY= 0.0182 XZ= -0.2178 YZ= -0.9710 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -97.0689 YYY= -7.8279 ZZZ= -28.5489 XYY= -34.5760 XXY= -6.6571 XXZ= -25.3043 XZZ= -16.1368 YZZ= -2.6228 YYZ= -10.4587 XYZ= 7.3972 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3748.1111 YYYY= -1702.9182 ZZZZ= -1249.2461 XXXY= 9.7652 XXXZ= 38.7846 YYYX= -2.5117 YYYZ= 15.0964 ZZZX= -2.6607 ZZZY= -1.9251 XXYY= -895.2606 XXZZ= -848.8625 YYZZ= -488.1530 XXYZ= 2.5803 YYXZ= -2.4617 ZZXY= 2.1484 N-N= 1.962172184560D+03 E-N=-8.946391001602D+03 KE= 2.077370768297D+03 Exact polarizability: 442.024 4.977 327.102 11.688 1.160 278.019 Approx polarizability: 656.717 19.369 486.150 44.117 15.121 427.639 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 40186 NPrTT= 112070 LenC2= 36735 LenP2D= 76723. LDataN: DoStor=T MaxTD1=11 Len= 1166 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Defaulting to unpruned grid for atomic number 75. Full mass-weighted force constant matrix: Low frequencies --- -22.7928 -15.7926 -0.0025 -0.0017 0.0005 16.1098 Low frequencies --- 26.4134 59.9906 99.6594 Diagonal vibrational polarizability: 28.9082339 25.7724838 17.6926674 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 21.7242 59.8881 99.5502 Red. masses -- 5.3373 10.1886 2.2201 Frc consts -- 0.0015 0.0215 0.0130 IR Inten -- 0.2125 0.8361 0.6168 Atom AN X Y Z X Y Z X Y Z 1 75 -0.00 0.04 -0.02 -0.03 -0.03 -0.08 0.00 0.02 -0.00 2 16 -0.05 -0.05 -0.10 -0.03 -0.01 -0.10 -0.04 0.01 0.05 3 16 -0.03 -0.06 -0.03 0.08 0.05 0.25 -0.00 -0.07 0.08 4 16 0.02 -0.12 0.10 -0.15 0.05 0.24 0.03 -0.01 -0.06 5 16 0.04 -0.01 0.12 -0.01 -0.02 -0.11 0.03 -0.01 -0.07 6 8 -0.00 0.17 -0.05 -0.09 -0.01 -0.07 -0.00 0.01 -0.00 7 6 0.00 0.05 -0.01 0.14 0.00 -0.00 -0.00 -0.01 0.01 8 6 -0.04 -0.00 -0.05 0.09 0.01 0.04 -0.03 -0.01 0.02 9 6 -0.03 -0.07 -0.00 0.03 0.04 0.09 -0.03 -0.01 0.02 10 6 0.05 -0.06 0.04 0.03 0.03 0.08 0.02 -0.02 -0.01 11 6 0.05 0.03 0.04 0.09 0.02 0.03 0.01 -0.02 -0.01 12 6 0.00 0.11 -0.03 0.21 -0.01 -0.06 -0.01 0.00 0.01 13 6 -0.10 0.00 -0.10 0.12 0.01 0.03 -0.04 -0.01 0.05 14 6 -0.07 -0.15 -0.01 -0.04 0.07 0.16 -0.07 -0.02 0.05 15 6 0.10 -0.12 0.08 -0.04 0.04 0.14 0.08 -0.04 -0.05 16 6 0.12 0.08 0.09 0.11 0.01 0.01 0.01 -0.03 -0.03 17 1 -0.22 0.23 0.08 0.29 -0.05 -0.14 0.10 -0.06 -0.09 18 1 0.16 0.28 -0.18 0.16 -0.07 -0.06 -0.09 -0.08 0.12 19 1 0.06 -0.13 0.00 0.26 0.09 -0.04 -0.05 0.17 -0.01 20 1 -0.08 0.06 -0.17 0.12 -0.00 0.04 0.00 -0.02 -0.01 21 1 -0.08 -0.01 -0.06 0.12 0.03 0.02 0.00 -0.03 0.13 22 1 -0.18 -0.03 -0.12 0.15 0.00 0.03 -0.12 0.01 0.06 23 1 -0.03 -0.15 0.01 -0.12 0.09 0.13 0.15 0.21 -0.05 24 1 -0.14 -0.14 -0.03 -0.04 0.07 0.17 -0.35 0.08 0.27 25 1 -0.06 -0.22 0.01 -0.03 0.09 0.23 -0.06 -0.37 -0.05 26 1 0.20 -0.08 0.07 0.04 0.04 0.03 0.34 -0.01 -0.30 27 1 0.03 -0.12 0.08 -0.21 0.09 0.13 -0.16 0.17 -0.04 28 1 0.11 -0.21 0.14 0.00 -0.01 0.31 0.13 -0.30 0.18 29 1 0.13 0.15 0.07 0.14 -0.02 -0.04 -0.01 -0.04 0.01 30 1 0.14 0.05 0.14 0.05 0.01 -0.00 0.05 -0.01 -0.05 31 1 0.14 0.08 0.12 0.13 0.02 0.05 -0.01 -0.06 -0.07 4 5 6 A A A Frequencies -- 103.6577 115.9799 133.2679 Red. masses -- 1.6258 1.5450 1.2918 Frc consts -- 0.0103 0.0122 0.0135 IR Inten -- 0.7886 0.1504 0.0958 Atom AN X Y Z X Y Z X Y Z 1 75 -0.00 0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 0.01 2 16 -0.03 0.01 0.04 -0.01 0.00 0.02 0.00 -0.01 -0.05 3 16 -0.01 -0.04 0.06 -0.03 0.01 -0.03 0.01 0.01 -0.03 4 16 0.02 -0.00 -0.03 -0.02 -0.00 0.00 -0.01 -0.01 0.02 5 16 0.01 0.00 -0.03 -0.02 0.00 0.01 0.01 -0.00 -0.01 6 8 0.01 0.02 -0.02 0.01 -0.02 -0.01 -0.01 0.03 0.01 7 6 0.00 -0.02 0.01 0.00 0.01 0.02 -0.01 0.01 0.01 8 6 -0.00 -0.02 0.02 0.02 0.01 0.02 -0.01 -0.00 -0.00 9 6 0.01 -0.03 0.01 0.03 0.01 -0.01 -0.00 -0.01 -0.00 10 6 0.01 -0.03 0.01 0.03 0.00 -0.01 0.00 -0.00 0.01 11 6 0.01 -0.02 0.01 0.01 0.01 0.02 -0.00 0.00 0.01 12 6 0.00 -0.02 0.01 -0.01 0.01 0.03 -0.04 0.07 0.01 13 6 -0.02 -0.02 0.06 0.02 0.01 0.02 -0.00 -0.00 0.00 14 6 0.03 -0.03 -0.01 0.10 0.06 -0.03 0.01 -0.02 -0.02 15 6 0.01 -0.04 0.02 0.11 -0.05 -0.01 0.01 -0.01 0.01 16 6 0.02 -0.03 -0.00 0.00 0.02 0.02 -0.02 -0.02 -0.01 17 1 0.01 -0.02 0.00 -0.01 0.01 0.04 0.34 -0.15 -0.31 18 1 -0.01 -0.03 0.03 -0.01 0.01 0.04 -0.31 -0.21 0.39 19 1 -0.00 -0.00 0.01 -0.01 0.00 0.03 -0.17 0.63 -0.06 20 1 0.06 -0.03 -0.08 -0.01 0.00 0.08 0.00 -0.01 -0.00 21 1 0.06 -0.06 0.24 -0.01 0.01 -0.03 0.01 -0.00 0.03 22 1 -0.21 0.02 0.08 0.09 0.01 0.03 -0.02 0.01 0.01 23 1 -0.27 -0.31 0.11 -0.09 -0.08 0.03 -0.02 -0.07 0.01 24 1 0.35 -0.15 -0.29 0.35 -0.01 -0.16 0.06 -0.04 -0.07 25 1 0.03 0.39 0.15 0.08 0.37 0.03 0.01 0.05 -0.00 26 1 -0.17 -0.05 0.24 0.45 0.01 -0.30 -0.01 -0.01 0.04 27 1 0.24 -0.21 0.02 -0.21 0.16 -0.01 0.03 -0.03 0.01 28 1 -0.04 0.14 -0.20 0.18 -0.39 0.29 0.00 0.01 -0.01 29 1 -0.00 -0.00 0.04 -0.01 0.03 0.04 -0.04 -0.04 0.02 30 1 0.08 -0.01 -0.01 0.02 0.01 0.03 0.00 0.01 -0.04 31 1 -0.00 -0.06 -0.04 -0.01 0.01 0.01 -0.04 -0.05 -0.05 7 8 9 A A A Frequencies -- 143.9798 148.6230 164.1973 Red. masses -- 1.4817 5.1927 2.6297 Frc consts -- 0.0181 0.0676 0.0418 IR Inten -- 1.5241 0.4676 2.9705 Atom AN X Y Z X Y Z X Y Z 1 75 0.00 -0.01 0.01 0.00 -0.01 -0.06 0.00 -0.00 -0.02 2 16 0.01 -0.02 -0.04 0.01 0.05 0.19 0.01 0.01 -0.01 3 16 0.02 0.01 -0.02 -0.14 0.03 -0.10 0.04 0.01 0.03 4 16 -0.03 -0.00 0.02 0.00 -0.04 0.08 0.05 0.04 -0.04 5 16 0.01 -0.01 -0.04 -0.03 0.01 0.12 -0.01 -0.01 0.05 6 8 -0.00 -0.04 0.02 0.08 -0.11 -0.06 0.01 0.11 -0.05 7 6 -0.01 0.02 -0.00 0.06 0.01 -0.01 -0.01 -0.03 0.00 8 6 -0.02 0.03 0.01 0.05 0.01 -0.00 0.02 -0.02 -0.02 9 6 -0.00 0.03 -0.01 0.04 0.01 0.00 0.01 -0.02 -0.02 10 6 0.00 0.02 -0.01 0.04 0.01 0.01 -0.04 -0.01 0.03 11 6 -0.01 0.02 -0.00 0.06 0.01 -0.01 -0.04 -0.01 0.02 12 6 -0.03 0.03 0.01 0.05 0.05 -0.02 -0.05 -0.04 0.04 13 6 -0.02 0.02 0.09 0.01 0.01 0.09 0.05 -0.03 0.01 14 6 0.02 -0.01 -0.04 -0.05 -0.02 0.05 0.05 -0.04 -0.06 15 6 0.03 0.03 -0.04 -0.03 0.03 0.05 -0.16 -0.02 0.17 16 6 -0.01 0.04 0.02 0.03 -0.00 -0.02 -0.09 -0.01 0.03 17 1 -0.13 0.09 0.08 0.24 -0.06 -0.19 -0.03 -0.04 0.06 18 1 0.04 0.11 -0.05 -0.08 -0.09 0.17 -0.06 -0.05 0.07 19 1 -0.02 -0.10 0.02 -0.01 0.33 -0.05 -0.09 -0.04 0.02 20 1 0.23 -0.02 -0.32 0.15 -0.02 -0.14 0.17 -0.07 -0.18 21 1 0.23 -0.03 0.57 0.15 -0.06 0.38 0.17 -0.03 0.22 22 1 -0.53 0.12 0.12 -0.30 0.10 0.11 -0.17 0.01 0.02 23 1 0.09 0.01 -0.03 0.08 0.12 -0.02 0.14 -0.01 -0.06 24 1 -0.03 0.00 -0.04 -0.26 0.05 0.17 0.02 -0.03 -0.03 25 1 0.01 -0.07 -0.08 -0.03 -0.27 0.03 0.04 -0.10 -0.13 26 1 0.05 0.03 -0.06 -0.12 0.01 0.12 0.00 -0.01 -0.03 27 1 0.03 0.05 -0.03 0.00 -0.04 0.05 -0.52 0.06 0.15 28 1 0.03 -0.00 -0.04 -0.03 0.14 0.03 -0.08 -0.12 0.52 29 1 0.03 0.04 -0.03 -0.01 0.00 0.06 -0.12 -0.03 0.08 30 1 -0.06 0.01 0.05 0.10 0.02 -0.03 -0.06 -0.01 0.04 31 1 0.03 0.09 0.07 -0.01 -0.04 -0.08 -0.13 -0.01 -0.01 10 11 12 A A A Frequencies -- 169.3242 180.1700 189.8488 Red. masses -- 2.0516 2.5488 2.2614 Frc consts -- 0.0347 0.0487 0.0480 IR Inten -- 1.1702 3.2389 0.2452 Atom AN X Y Z X Y Z X Y Z 1 75 -0.00 -0.00 -0.01 -0.01 0.02 0.03 0.00 0.01 -0.01 2 16 -0.04 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 0.01 -0.02 3 16 -0.03 0.00 0.02 -0.05 0.00 -0.01 -0.01 -0.01 -0.02 4 16 -0.03 0.02 -0.04 -0.05 -0.01 0.01 -0.03 -0.03 0.03 5 16 -0.05 0.01 0.00 -0.02 0.02 -0.03 0.02 0.00 -0.07 6 8 0.03 0.07 -0.04 -0.01 0.02 0.03 0.03 -0.07 0.00 7 6 0.02 -0.01 0.04 0.02 -0.01 -0.01 -0.02 0.01 0.05 8 6 0.04 -0.01 0.03 0.02 -0.01 -0.01 0.00 0.01 0.04 9 6 0.06 -0.01 0.01 0.02 -0.01 -0.02 0.03 0.00 0.01 10 6 0.04 -0.02 0.02 -0.00 -0.01 0.01 0.02 0.01 0.02 11 6 0.00 -0.00 0.05 0.00 -0.01 -0.00 0.02 0.01 0.02 12 6 -0.01 -0.02 0.06 0.15 -0.04 -0.11 -0.15 0.02 0.16 13 6 0.05 -0.01 0.04 0.05 -0.01 -0.02 -0.00 0.01 0.03 14 6 0.11 -0.04 -0.04 0.14 -0.07 -0.13 0.06 -0.01 -0.02 15 6 0.06 0.01 -0.04 0.01 -0.02 0.02 -0.03 0.00 0.09 16 6 -0.02 0.04 0.13 0.01 -0.06 -0.07 0.06 -0.02 -0.04 17 1 0.07 -0.06 0.04 0.15 -0.05 -0.16 -0.26 0.09 0.31 18 1 -0.05 -0.08 0.12 0.15 -0.05 -0.22 -0.06 0.12 0.17 19 1 -0.04 0.05 0.04 0.28 -0.04 -0.05 -0.24 -0.15 0.11 20 1 -0.01 -0.02 0.15 0.09 -0.03 -0.09 -0.09 0.02 0.17 21 1 -0.01 -0.01 -0.05 0.09 0.01 0.04 -0.09 0.02 -0.13 22 1 0.17 -0.01 0.05 -0.02 -0.01 -0.03 0.18 -0.02 0.02 23 1 0.34 0.11 -0.08 0.37 -0.01 -0.12 0.21 0.08 -0.04 24 1 -0.07 0.03 0.12 0.03 -0.04 -0.06 -0.04 0.03 0.08 25 1 0.09 -0.28 -0.19 0.11 -0.23 -0.32 0.05 -0.15 -0.12 26 1 -0.09 -0.02 0.09 0.01 -0.01 0.05 -0.10 -0.00 0.18 27 1 0.28 -0.06 -0.04 0.01 -0.04 0.02 -0.01 -0.09 0.08 28 1 0.01 0.13 -0.26 0.01 -0.02 0.02 -0.03 0.10 0.07 29 1 0.13 -0.04 -0.09 -0.14 0.02 0.16 -0.09 0.08 0.18 30 1 -0.31 -0.05 0.21 0.30 0.03 -0.14 0.37 0.06 -0.11 31 1 0.11 0.27 0.34 -0.13 -0.27 -0.29 -0.07 -0.25 -0.25 13 14 15 A A A Frequencies -- 192.2314 201.4604 204.8699 Red. masses -- 2.0241 2.7047 3.5167 Frc consts -- 0.0441 0.0647 0.0870 IR Inten -- 0.5375 2.3852 1.0881 Atom AN X Y Z X Y Z X Y Z 1 75 -0.02 -0.01 -0.00 -0.01 0.03 0.01 -0.05 -0.01 0.00 2 16 0.01 0.00 0.00 0.01 0.04 0.04 0.03 0.05 0.01 3 16 0.01 0.02 0.01 -0.03 0.02 -0.05 0.05 -0.03 0.04 4 16 0.01 0.03 -0.02 -0.02 -0.03 0.07 0.08 0.01 -0.02 5 16 -0.01 -0.02 0.03 0.05 0.01 -0.08 0.00 -0.04 0.08 6 8 -0.03 0.07 -0.02 -0.03 -0.02 0.03 -0.10 -0.03 0.02 7 6 0.01 0.01 0.02 -0.01 -0.04 -0.00 -0.00 0.02 0.01 8 6 0.04 0.01 -0.01 0.03 -0.04 -0.03 -0.00 0.02 0.01 9 6 0.01 0.01 0.02 -0.01 -0.04 0.00 0.01 0.02 -0.00 10 6 0.02 0.01 0.00 -0.02 -0.04 0.00 -0.00 0.01 0.01 11 6 -0.00 0.01 0.02 -0.01 -0.04 -0.01 0.04 0.00 -0.02 12 6 -0.04 0.02 0.05 -0.05 -0.09 0.05 -0.03 0.06 0.02 13 6 0.16 -0.00 -0.09 0.16 -0.05 -0.12 0.03 0.02 -0.02 14 6 -0.05 0.00 0.06 -0.03 -0.07 0.00 0.10 -0.00 -0.08 15 6 0.11 -0.01 -0.06 -0.02 -0.03 -0.01 -0.01 0.05 -0.03 16 6 -0.03 -0.01 -0.00 0.01 -0.03 0.01 0.24 -0.03 -0.14 17 1 -0.07 0.04 0.09 -0.02 -0.10 0.10 -0.01 0.05 -0.03 18 1 -0.01 0.05 0.06 -0.07 -0.12 0.07 -0.05 0.05 0.09 19 1 -0.07 -0.02 0.03 -0.11 -0.11 0.02 -0.07 0.13 -0.00 20 1 0.29 -0.06 -0.29 0.27 -0.12 -0.27 0.06 0.01 -0.07 21 1 0.31 0.11 0.05 0.28 0.09 -0.02 0.06 0.05 0.01 22 1 0.01 -0.06 -0.12 0.07 -0.12 -0.15 -0.01 -0.00 -0.03 23 1 -0.07 0.02 0.04 -0.08 -0.12 0.02 0.24 0.03 -0.07 24 1 -0.12 0.02 0.06 -0.00 -0.08 -0.06 0.07 0.01 -0.03 25 1 -0.04 -0.06 0.11 -0.02 -0.02 0.05 0.08 -0.06 -0.22 26 1 0.07 0.00 0.05 0.03 -0.03 -0.09 -0.06 0.03 -0.04 27 1 0.28 -0.05 -0.05 -0.09 0.03 -0.01 0.02 0.07 -0.02 28 1 0.07 0.00 -0.23 -0.01 -0.09 0.06 -0.02 0.09 -0.06 29 1 -0.22 0.09 0.28 0.22 -0.16 -0.30 0.43 -0.06 -0.42 30 1 0.31 0.06 -0.05 -0.38 -0.10 0.04 0.03 0.01 -0.21 31 1 -0.22 -0.22 -0.28 0.21 0.20 0.30 0.47 -0.05 0.12 16 17 18 A A A Frequencies -- 220.5966 258.5961 273.2928 Red. masses -- 5.2455 11.3608 9.5518 Frc consts -- 0.1504 0.4476 0.4203 IR Inten -- 0.3591 0.5218 0.9624 Atom AN X Y Z X Y Z X Y Z 1 75 0.06 -0.01 0.02 -0.03 -0.05 0.02 -0.05 0.02 0.02 2 16 -0.08 -0.11 -0.01 0.11 0.03 0.19 -0.01 0.06 -0.11 3 16 -0.11 -0.02 0.05 0.00 0.05 -0.09 0.09 -0.03 -0.01 4 16 -0.12 0.03 -0.08 -0.05 -0.02 0.06 0.02 -0.01 -0.02 5 16 -0.12 0.05 0.02 0.07 -0.16 -0.20 -0.03 -0.07 0.01 6 8 0.12 0.08 -0.02 0.15 0.52 -0.16 0.59 -0.17 -0.12 7 6 0.01 0.01 -0.02 -0.04 -0.00 0.03 -0.14 0.03 0.11 8 6 0.02 0.01 -0.03 -0.03 -0.01 0.01 -0.09 0.01 0.08 9 6 0.00 0.01 -0.01 -0.02 -0.00 0.01 -0.04 0.00 0.02 10 6 0.01 0.01 -0.02 -0.02 -0.00 0.01 -0.04 0.00 0.02 11 6 0.04 -0.00 -0.04 -0.03 -0.01 0.03 -0.09 0.03 0.07 12 6 -0.07 0.07 0.04 0.01 0.10 -0.04 0.08 -0.02 -0.06 13 6 0.06 0.00 -0.10 -0.12 -0.01 0.04 0.09 0.00 -0.03 14 6 -0.06 0.04 0.05 0.04 0.10 0.01 -0.05 0.04 0.02 15 6 -0.07 0.04 0.02 -0.06 0.04 -0.05 0.01 -0.05 0.04 16 6 0.17 -0.04 -0.14 0.11 -0.01 -0.02 0.03 -0.00 -0.02 17 1 -0.12 0.09 0.06 -0.16 0.17 -0.06 0.17 -0.08 -0.19 18 1 -0.04 0.11 0.10 0.13 0.23 -0.13 0.01 -0.11 -0.19 19 1 -0.14 0.05 0.00 0.10 0.00 0.01 0.29 0.08 0.04 20 1 0.16 0.00 -0.26 -0.17 0.06 0.08 0.18 -0.10 -0.12 21 1 0.16 0.06 0.03 -0.18 -0.09 0.00 0.21 0.18 0.00 22 1 -0.09 -0.04 -0.12 -0.11 0.01 0.05 0.09 -0.09 -0.06 23 1 -0.22 -0.02 0.05 0.05 0.16 -0.03 -0.05 0.07 -0.01 24 1 0.03 0.01 -0.03 0.10 0.10 0.09 -0.05 0.04 0.06 25 1 -0.04 0.17 0.17 0.03 0.14 -0.04 -0.05 0.03 0.01 26 1 -0.04 0.03 -0.09 -0.11 0.01 -0.08 0.03 -0.02 0.10 27 1 -0.22 0.10 0.01 -0.03 0.08 -0.04 0.05 -0.11 0.03 28 1 -0.04 0.03 0.16 -0.06 0.09 -0.07 -0.00 -0.08 -0.01 29 1 0.30 -0.08 -0.34 0.14 0.06 -0.08 0.09 0.00 -0.12 30 1 0.02 -0.00 -0.21 0.15 0.02 -0.06 -0.00 0.04 -0.08 31 1 0.33 -0.07 0.04 0.18 -0.12 0.04 0.12 -0.08 0.07 19 20 21 A A A Frequencies -- 291.3764 303.9506 309.0685 Red. masses -- 26.7111 2.4941 2.5327 Frc consts -- 1.3361 0.1358 0.1425 IR Inten -- 2.5744 1.0491 0.4324 Atom AN X Y Z X Y Z X Y Z 1 75 -0.01 -0.07 0.02 -0.01 0.00 -0.01 0.00 0.01 -0.00 2 16 -0.34 -0.10 -0.14 -0.01 0.01 -0.01 -0.02 0.01 -0.02 3 16 -0.40 0.28 0.04 0.01 -0.00 -0.00 -0.01 0.00 0.00 4 16 0.42 0.28 0.09 0.01 -0.00 0.00 0.02 -0.00 0.01 5 16 0.35 -0.06 -0.11 -0.00 0.00 -0.00 0.01 0.03 -0.00 6 8 0.09 -0.04 -0.01 0.03 -0.02 -0.01 -0.01 -0.04 0.02 7 6 -0.04 0.02 0.04 0.04 -0.00 0.08 -0.00 -0.07 0.01 8 6 -0.04 0.02 0.03 0.03 -0.01 0.06 -0.00 -0.09 0.01 9 6 -0.02 0.02 0.02 0.06 -0.02 0.06 -0.00 -0.07 0.02 10 6 0.01 0.01 0.00 0.05 -0.00 0.05 -0.02 -0.08 -0.00 11 6 -0.03 0.02 0.04 0.03 -0.02 0.07 -0.01 -0.08 0.01 12 6 0.00 -0.01 0.01 0.05 0.08 0.06 -0.01 0.08 -0.04 13 6 -0.04 0.02 0.02 -0.08 0.00 -0.09 -0.04 -0.09 -0.09 14 6 -0.01 -0.02 -0.01 0.04 -0.13 0.04 0.10 0.19 0.06 15 6 0.02 -0.01 0.03 -0.04 0.16 -0.10 -0.07 -0.04 -0.05 16 6 0.04 -0.03 -0.08 -0.09 -0.10 -0.01 0.03 -0.02 0.10 17 1 -0.01 0.00 0.03 -0.07 0.13 0.02 -0.11 0.10 -0.16 18 1 0.01 -0.00 -0.05 0.12 0.17 0.03 0.06 0.16 0.03 19 1 0.05 -0.05 0.04 0.08 0.05 0.07 0.01 0.15 -0.03 20 1 -0.07 0.03 0.07 -0.09 0.16 -0.18 0.05 -0.03 -0.29 21 1 -0.08 0.04 -0.06 -0.11 -0.02 -0.11 0.04 -0.08 0.03 22 1 0.03 -0.00 0.01 -0.18 -0.13 -0.14 -0.22 -0.16 -0.12 23 1 -0.00 -0.07 0.02 -0.02 -0.26 0.11 0.14 0.41 -0.07 24 1 -0.00 -0.03 -0.06 0.06 -0.17 -0.13 0.17 0.23 0.34 25 1 -0.02 -0.01 -0.02 0.05 -0.06 0.10 0.08 0.20 -0.05 26 1 0.01 -0.00 0.08 -0.06 0.07 -0.36 -0.14 -0.07 -0.06 27 1 0.04 -0.07 0.03 -0.13 0.40 -0.08 -0.02 0.00 -0.04 28 1 0.02 0.00 0.01 -0.01 0.15 0.00 -0.07 0.03 -0.08 29 1 0.12 -0.10 -0.20 -0.09 -0.25 0.02 -0.02 0.11 0.17 30 1 -0.07 0.02 -0.16 -0.18 -0.05 -0.10 0.15 -0.06 0.18 31 1 0.13 -0.07 0.02 -0.13 -0.08 -0.05 -0.01 -0.04 0.05 22 23 24 A A A Frequencies -- 314.8142 329.8169 355.8358 Red. masses -- 2.0592 2.2715 26.5839 Frc consts -- 0.1202 0.1456 1.9832 IR Inten -- 0.0593 0.0691 14.2702 Atom AN X Y Z X Y Z X Y Z 1 75 0.00 0.00 0.00 0.00 0.00 -0.00 0.06 -0.12 0.01 2 16 -0.01 0.00 -0.01 -0.00 0.01 -0.00 -0.40 0.60 -0.04 3 16 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.11 -0.08 -0.06 4 16 0.01 0.00 0.00 0.00 -0.00 0.00 -0.20 -0.08 -0.07 5 16 0.00 0.00 -0.00 0.00 0.01 -0.00 0.20 0.19 0.09 6 8 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.02 0.14 -0.05 7 6 -0.02 -0.02 -0.02 -0.01 -0.02 -0.01 0.02 -0.01 -0.02 8 6 -0.01 -0.01 -0.01 -0.00 -0.04 -0.01 -0.13 0.02 0.09 9 6 -0.01 -0.02 -0.01 -0.02 -0.02 -0.01 -0.13 0.05 0.10 10 6 -0.02 -0.02 -0.01 -0.01 -0.02 -0.00 0.02 0.03 -0.02 11 6 -0.01 -0.02 -0.01 -0.01 -0.03 -0.00 0.06 -0.01 -0.04 12 6 -0.02 -0.03 -0.02 -0.03 0.22 -0.08 0.02 -0.03 -0.00 13 6 0.06 -0.02 0.06 0.14 -0.05 0.14 0.01 0.01 -0.03 14 6 -0.03 -0.09 -0.02 -0.02 -0.04 -0.01 0.01 -0.01 -0.04 15 6 -0.10 0.09 -0.12 -0.01 -0.03 -0.00 0.01 0.02 0.02 16 6 0.13 0.09 0.12 -0.06 -0.07 -0.03 -0.00 -0.00 0.00 17 1 0.05 -0.07 -0.06 -0.29 0.32 -0.12 0.02 -0.02 0.04 18 1 -0.06 -0.07 0.02 0.18 0.44 -0.11 0.02 -0.03 -0.02 19 1 -0.03 0.04 -0.03 0.05 0.12 -0.04 0.01 -0.07 -0.01 20 1 0.03 -0.11 0.16 0.08 -0.20 0.33 0.06 -0.04 -0.08 21 1 0.04 0.00 0.01 0.10 -0.00 0.03 0.07 0.16 -0.05 22 1 0.18 0.03 0.09 0.38 0.05 0.19 0.02 -0.09 -0.07 23 1 -0.10 -0.18 0.03 -0.03 -0.05 -0.01 0.13 -0.13 0.06 24 1 0.01 -0.12 -0.13 -0.01 -0.04 -0.02 0.12 -0.05 -0.14 25 1 -0.03 -0.01 0.03 -0.02 -0.02 -0.00 -0.03 0.10 -0.21 26 1 -0.07 0.04 -0.33 -0.01 -0.03 -0.01 0.00 0.02 0.06 27 1 -0.20 0.28 -0.11 -0.01 -0.03 -0.00 -0.01 -0.03 0.01 28 1 -0.07 0.06 -0.01 -0.01 -0.03 -0.00 0.02 0.04 0.04 29 1 -0.01 0.36 0.28 -0.01 -0.14 -0.08 -0.03 -0.01 0.05 30 1 0.45 0.05 0.22 -0.18 -0.07 -0.04 0.02 -0.02 0.03 31 1 0.05 -0.05 -0.01 -0.04 0.01 0.03 -0.04 0.03 -0.03 25 26 27 A A A Frequencies -- 370.8489 388.5188 403.9317 Red. masses -- 9.9784 10.0684 14.1749 Frc consts -- 0.8086 0.8954 1.3627 IR Inten -- 39.2869 11.2465 16.9626 Atom AN X Y Z X Y Z X Y Z 1 75 -0.09 -0.02 0.03 0.00 -0.04 -0.03 0.01 0.02 -0.05 2 16 0.04 -0.10 0.02 0.10 -0.09 0.04 0.02 -0.22 0.11 3 16 0.06 -0.04 0.00 -0.00 -0.04 0.01 0.06 0.03 -0.03 4 16 -0.05 0.01 -0.05 0.15 -0.08 0.06 -0.28 0.13 -0.14 5 16 0.20 0.28 0.01 -0.06 0.36 -0.08 0.36 -0.05 0.16 6 8 0.12 0.01 -0.03 0.01 0.08 -0.02 -0.02 -0.08 0.01 7 6 0.05 -0.01 -0.04 -0.10 0.03 0.09 -0.08 0.00 0.08 8 6 0.16 -0.02 -0.13 -0.19 0.04 0.16 -0.17 0.01 0.14 9 6 0.22 -0.02 -0.17 -0.21 0.05 0.16 -0.21 0.02 0.17 10 6 0.23 -0.04 -0.18 -0.15 0.05 0.12 -0.14 0.01 0.11 11 6 0.11 -0.02 -0.07 -0.07 0.02 0.06 -0.06 0.00 0.06 12 6 -0.01 -0.00 0.01 0.02 -0.01 0.00 0.01 0.01 0.00 13 6 -0.01 -0.01 0.01 0.05 0.03 -0.03 -0.00 0.00 -0.01 14 6 -0.03 0.01 0.03 0.01 -0.01 -0.04 0.03 -0.01 -0.02 15 6 -0.02 0.01 0.02 0.02 0.01 -0.01 -0.01 -0.01 -0.02 16 6 0.00 0.01 0.01 0.01 -0.01 -0.01 0.02 -0.02 0.01 17 1 -0.02 0.01 0.04 0.05 -0.03 -0.05 0.03 -0.01 -0.08 18 1 -0.01 0.01 0.07 -0.02 -0.05 -0.10 -0.01 -0.02 -0.06 19 1 -0.09 -0.01 -0.03 0.14 0.01 0.07 0.12 0.07 0.06 20 1 -0.05 0.06 0.05 0.14 -0.06 -0.13 0.06 -0.07 -0.07 21 1 -0.07 -0.21 0.08 0.16 0.30 -0.07 0.08 0.24 -0.08 22 1 -0.09 0.12 0.06 0.08 -0.15 -0.10 0.07 -0.15 -0.07 23 1 -0.25 0.10 -0.07 0.22 -0.12 0.07 0.25 -0.08 0.07 24 1 -0.17 0.05 0.08 0.12 -0.05 -0.12 0.17 -0.04 -0.04 25 1 0.04 -0.09 0.34 -0.06 0.06 -0.33 -0.04 0.09 -0.33 26 1 -0.17 -0.04 0.08 0.12 0.05 -0.01 0.06 0.01 -0.07 27 1 -0.21 -0.13 -0.00 0.16 0.07 0.01 0.12 0.09 -0.00 28 1 0.04 0.26 0.24 -0.02 -0.16 -0.16 -0.05 -0.14 -0.16 29 1 -0.02 -0.02 0.05 0.04 0.01 -0.05 0.03 -0.00 -0.02 30 1 -0.03 -0.04 0.07 0.04 0.04 -0.07 0.03 0.01 -0.03 31 1 -0.05 0.13 -0.02 0.06 -0.12 0.03 0.05 -0.10 0.04 28 29 30 A A A Frequencies -- 412.4596 433.6146 442.9014 Red. masses -- 21.4190 4.0197 4.4000 Frc consts -- 2.1469 0.4453 0.5085 IR Inten -- 12.8513 3.5667 3.6806 Atom AN X Y Z X Y Z X Y Z 1 75 -0.01 -0.02 0.01 -0.01 0.01 0.01 -0.02 0.00 0.01 2 16 0.46 0.23 -0.23 -0.02 -0.04 0.03 -0.03 -0.03 0.01 3 16 -0.44 -0.22 0.18 0.03 0.02 -0.01 0.03 0.01 -0.01 4 16 -0.09 0.08 -0.05 0.02 0.00 0.01 0.02 0.00 0.00 5 16 0.13 -0.03 0.04 -0.04 -0.04 -0.01 -0.01 0.00 -0.00 6 8 0.05 0.02 -0.01 -0.01 0.01 -0.00 0.11 -0.01 -0.03 7 6 0.06 -0.01 -0.05 -0.01 0.00 0.00 0.26 -0.04 -0.21 8 6 -0.08 0.02 0.07 -0.22 0.03 0.19 0.10 -0.02 -0.09 9 6 -0.10 0.03 0.09 -0.06 0.01 0.05 -0.17 0.02 0.14 10 6 0.02 0.01 -0.01 0.18 -0.03 -0.15 -0.16 0.03 0.12 11 6 0.14 -0.03 -0.11 0.24 -0.05 -0.20 0.16 -0.04 -0.13 12 6 -0.01 0.01 0.01 0.00 0.01 -0.01 -0.02 0.01 0.01 13 6 -0.00 0.01 -0.01 0.03 0.02 -0.02 -0.02 -0.01 -0.01 14 6 0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.01 15 6 0.01 0.01 0.01 -0.02 0.01 0.02 0.01 0.01 -0.00 16 6 -0.07 0.02 0.04 -0.02 0.03 0.01 -0.02 0.00 -0.01 17 1 -0.01 0.02 0.05 0.02 -0.00 -0.02 -0.08 0.06 0.18 18 1 -0.00 0.02 0.07 -0.02 -0.01 -0.02 0.02 0.08 0.28 19 1 -0.09 -0.00 -0.03 0.02 0.03 0.00 -0.38 -0.06 -0.17 20 1 0.02 -0.01 -0.03 0.12 -0.09 -0.11 -0.07 0.05 0.04 21 1 0.03 0.12 -0.04 0.15 0.34 -0.10 -0.08 -0.16 0.01 22 1 0.03 -0.06 -0.04 0.11 -0.20 -0.10 -0.05 0.08 0.03 23 1 0.13 -0.07 0.05 0.09 -0.05 0.04 0.20 -0.08 0.08 24 1 0.08 -0.03 -0.06 0.06 -0.02 -0.04 0.13 -0.04 -0.05 25 1 -0.02 0.04 -0.17 -0.01 0.04 -0.11 -0.04 0.07 -0.26 26 1 -0.00 0.01 0.02 -0.15 -0.03 0.07 0.12 0.04 -0.03 27 1 -0.02 -0.02 0.00 -0.20 -0.13 -0.01 0.15 0.09 0.01 28 1 0.01 0.03 0.03 0.03 0.24 0.22 -0.03 -0.17 -0.16 29 1 -0.14 -0.03 0.15 -0.11 -0.02 0.15 -0.08 -0.03 0.09 30 1 -0.10 -0.08 0.17 -0.09 -0.13 0.21 -0.05 -0.09 0.11 31 1 -0.20 0.22 -0.05 -0.19 0.36 -0.09 -0.13 0.20 -0.09 31 32 33 A A A Frequencies -- 541.5022 542.6583 549.6434 Red. masses -- 2.6109 4.0219 4.3615 Frc consts -- 0.4511 0.6978 0.7763 IR Inten -- 0.1825 2.1226 0.4148 Atom AN X Y Z X Y Z X Y Z 1 75 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 3 16 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.02 4 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 5 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 6 8 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.01 0.00 7 6 0.01 0.16 0.01 -0.04 0.03 -0.17 0.00 -0.02 -0.01 8 6 -0.07 -0.02 -0.12 -0.08 0.14 -0.06 -0.07 -0.08 -0.07 9 6 -0.08 -0.15 -0.01 0.04 -0.04 0.04 -0.11 0.04 -0.10 10 6 0.05 -0.11 0.05 0.09 -0.07 0.08 0.11 0.10 0.06 11 6 0.09 0.13 0.07 0.00 -0.06 0.10 0.06 -0.05 0.11 12 6 0.05 0.01 0.07 -0.15 -0.06 -0.19 -0.01 -0.02 -0.01 13 6 0.01 -0.05 0.01 0.01 0.24 0.00 -0.01 -0.16 -0.01 14 6 0.01 0.01 0.01 0.08 -0.02 0.09 -0.15 0.10 -0.19 15 6 -0.04 -0.03 -0.05 0.03 0.03 0.02 0.14 0.21 0.11 16 6 -0.02 0.07 -0.06 0.02 -0.17 0.09 0.04 -0.16 0.11 17 1 0.21 -0.04 0.26 -0.10 -0.07 -0.05 0.03 -0.03 0.07 18 1 -0.07 -0.14 -0.06 -0.19 -0.11 -0.19 -0.04 -0.06 -0.03 19 1 0.04 -0.13 0.06 -0.23 -0.15 -0.23 -0.02 -0.07 -0.01 20 1 0.05 -0.30 0.10 0.06 0.09 0.03 -0.01 -0.22 0.01 21 1 0.08 -0.03 0.12 0.07 0.30 0.05 -0.00 -0.15 0.01 22 1 0.09 0.17 0.10 0.07 0.31 0.04 0.01 -0.10 0.01 23 1 -0.02 0.16 -0.09 0.05 0.07 0.04 -0.15 0.13 -0.21 24 1 0.19 0.02 0.22 0.16 -0.01 0.20 -0.08 0.10 -0.15 25 1 -0.03 0.16 -0.08 0.07 0.05 0.07 -0.17 0.17 -0.23 26 1 -0.21 -0.15 -0.24 -0.06 -0.04 -0.07 0.06 0.17 0.07 27 1 -0.02 0.18 -0.03 0.03 0.12 0.03 0.12 0.24 0.12 28 1 -0.04 0.12 -0.07 0.03 0.11 0.02 0.14 0.29 0.12 29 1 -0.04 -0.19 0.01 0.03 -0.29 0.09 0.04 -0.22 0.11 30 1 -0.14 0.19 -0.24 -0.03 -0.09 -0.03 0.01 -0.12 0.06 31 1 -0.11 0.04 -0.16 0.01 -0.23 0.06 0.03 -0.17 0.10 34 35 36 A A A Frequencies -- 558.1259 599.2502 614.3567 Red. masses -- 27.2462 4.1708 4.4077 Frc consts -- 5.0006 0.8824 0.9802 IR Inten -- 5.4530 0.3098 3.6390 Atom AN X Y Z X Y Z X Y Z 1 75 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 16 -0.08 -0.02 0.04 0.00 -0.00 0.00 -0.01 0.00 -0.00 3 16 0.08 -0.56 -0.28 0.00 0.00 0.00 0.00 -0.00 0.00 4 16 0.02 0.58 0.28 0.00 -0.00 -0.00 0.00 0.00 0.00 5 16 -0.07 0.00 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 8 -0.02 0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.02 7 6 0.01 -0.02 0.01 0.22 -0.01 -0.06 -0.22 0.05 0.21 8 6 0.04 0.02 0.02 -0.08 0.07 0.06 0.18 0.05 -0.13 9 6 0.04 0.00 0.04 -0.01 0.03 -0.08 -0.06 0.00 0.00 10 6 -0.03 -0.03 -0.05 0.01 -0.07 -0.08 -0.10 -0.01 0.04 11 6 -0.07 0.01 -0.02 -0.09 -0.03 0.10 0.23 -0.09 -0.11 12 6 0.00 0.01 0.01 0.16 0.05 0.17 0.02 0.02 0.07 13 6 0.00 0.05 0.00 0.00 0.17 0.01 0.02 0.16 -0.01 14 6 0.06 -0.04 0.07 -0.11 0.06 -0.14 -0.06 0.03 -0.07 15 6 -0.05 -0.08 -0.04 -0.10 -0.15 -0.09 -0.05 -0.06 -0.04 16 6 -0.01 0.04 -0.03 0.02 -0.13 0.09 0.04 -0.14 0.08 17 1 -0.04 0.02 -0.05 0.11 0.08 0.25 0.08 -0.03 -0.07 18 1 0.04 0.05 0.04 0.20 0.10 0.32 -0.03 -0.06 -0.17 19 1 0.01 0.04 0.01 -0.04 0.02 0.07 0.32 0.06 0.22 20 1 -0.01 0.10 -0.01 0.04 0.10 -0.01 -0.04 0.26 0.04 21 1 -0.01 0.03 -0.01 0.05 0.29 -0.02 -0.06 -0.07 0.05 22 1 -0.01 0.02 -0.01 0.05 0.11 -0.02 -0.06 0.30 0.05 23 1 0.07 -0.07 0.10 -0.13 0.07 -0.15 -0.03 0.05 -0.08 24 1 0.01 -0.04 0.03 -0.13 0.07 -0.15 -0.02 0.03 -0.04 25 1 0.06 -0.08 0.09 -0.10 0.05 -0.10 -0.07 0.06 -0.12 26 1 -0.02 -0.06 -0.00 -0.13 -0.16 -0.09 0.00 -0.04 -0.03 27 1 -0.07 -0.13 -0.05 -0.14 -0.17 -0.10 0.01 -0.05 -0.03 28 1 -0.05 -0.11 -0.03 -0.09 -0.10 -0.04 -0.07 -0.16 -0.11 29 1 0.00 0.10 -0.06 0.05 -0.08 0.03 -0.02 -0.23 0.20 30 1 0.02 0.03 -0.01 0.06 -0.08 0.03 -0.03 -0.25 0.22 31 1 0.03 0.01 0.00 0.09 -0.25 0.14 -0.10 0.12 -0.01 37 38 39 A A A Frequencies -- 628.2920 811.7493 817.8638 Red. masses -- 3.9828 2.4030 2.4032 Frc consts -- 0.9263 0.9329 0.9471 IR Inten -- 0.2914 1.1982 5.9777 Atom AN X Y Z X Y Z X Y Z 1 75 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 16 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 16 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 16 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 16 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 8 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 7 6 0.02 0.03 -0.03 0.00 -0.14 0.04 0.02 -0.03 0.02 8 6 -0.16 0.01 0.12 0.02 -0.02 -0.00 0.10 -0.01 0.12 9 6 0.24 -0.07 -0.22 -0.04 -0.12 -0.02 0.02 0.04 0.02 10 6 -0.22 0.02 0.21 0.03 -0.08 0.06 0.05 -0.06 0.07 11 6 0.12 -0.02 -0.08 -0.05 -0.06 -0.03 0.07 0.06 0.09 12 6 0.00 0.01 0.00 0.02 -0.04 0.04 -0.09 -0.05 -0.12 13 6 -0.01 -0.02 0.02 0.01 0.15 0.01 0.04 -0.01 0.05 14 6 0.01 -0.00 -0.04 -0.05 -0.02 -0.06 -0.08 0.06 -0.11 15 6 -0.01 0.02 0.03 0.08 0.07 0.08 -0.04 -0.10 -0.02 16 6 0.01 -0.01 -0.01 -0.04 0.10 -0.09 0.02 0.09 -0.01 17 1 0.06 -0.00 0.07 -0.21 0.02 -0.25 -0.17 -0.02 -0.17 18 1 -0.04 -0.04 -0.01 0.21 0.18 0.18 -0.07 -0.01 -0.07 19 1 -0.03 -0.03 -0.02 0.07 0.17 0.07 -0.13 -0.02 -0.13 20 1 0.06 -0.12 -0.04 0.02 0.18 -0.02 -0.03 0.37 -0.09 21 1 0.08 0.21 -0.03 0.02 0.18 -0.00 -0.09 -0.06 -0.12 22 1 0.05 -0.15 -0.03 0.02 0.15 0.00 -0.12 -0.31 -0.08 23 1 -0.29 0.16 -0.20 -0.11 0.20 -0.21 -0.06 0.01 -0.07 24 1 -0.13 0.05 0.08 0.16 -0.01 0.22 -0.16 0.06 -0.22 25 1 0.10 -0.07 0.35 -0.08 0.18 -0.11 -0.08 0.02 -0.11 26 1 0.12 0.04 -0.07 -0.07 -0.04 -0.09 -0.19 -0.22 -0.22 27 1 0.23 0.24 0.07 0.10 0.29 0.10 -0.00 0.10 -0.00 28 1 -0.08 -0.23 -0.24 0.07 0.22 0.03 -0.05 0.01 -0.09 29 1 -0.04 -0.06 0.07 -0.04 0.31 -0.12 -0.00 -0.23 0.07 30 1 -0.03 -0.07 0.07 0.03 0.02 0.03 -0.14 0.23 -0.23 31 1 -0.08 0.14 -0.07 0.00 0.16 -0.03 -0.10 0.05 -0.15 40 41 42 A A A Frequencies -- 951.2449 972.3567 981.5143 Red. masses -- 9.1905 1.4568 1.5173 Frc consts -- 4.8997 0.8115 0.8612 IR Inten -- 268.3470 6.8897 33.6524 Atom AN X Y Z X Y Z X Y Z 1 75 -0.02 -0.01 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.01 2 16 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 4 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 16 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 6 8 0.19 0.15 0.66 -0.01 -0.00 -0.02 0.02 0.02 0.07 7 6 0.03 -0.01 -0.01 -0.00 0.08 -0.01 -0.01 0.03 -0.02 8 6 0.01 -0.02 0.02 0.05 0.00 0.06 -0.01 0.02 -0.01 9 6 -0.01 -0.06 -0.02 -0.01 -0.06 -0.00 0.02 0.05 0.02 10 6 -0.02 0.05 -0.05 -0.01 -0.01 -0.01 0.03 -0.05 0.05 11 6 0.02 0.03 0.02 -0.03 -0.01 -0.04 -0.04 -0.04 -0.03 12 6 0.02 -0.01 -0.03 0.00 0.07 -0.03 -0.01 0.03 0.01 13 6 -0.00 0.02 0.02 0.06 -0.01 0.06 0.01 -0.02 -0.03 14 6 0.01 -0.06 -0.01 -0.03 -0.05 -0.01 0.01 0.07 0.01 15 6 -0.01 0.05 -0.04 0.03 0.01 -0.00 0.04 -0.07 0.06 16 6 0.01 -0.00 0.03 -0.05 -0.04 -0.01 -0.03 -0.03 -0.05 17 1 -0.05 0.03 0.06 0.26 0.01 0.29 0.14 -0.02 0.09 18 1 0.04 0.02 0.15 -0.22 -0.19 -0.12 -0.08 -0.06 -0.10 19 1 -0.17 -0.02 -0.12 -0.08 -0.19 -0.07 0.07 -0.05 0.05 20 1 0.02 0.07 -0.04 -0.01 0.38 -0.08 -0.03 -0.08 0.06 21 1 0.00 0.08 -0.03 -0.11 -0.11 -0.13 -0.01 -0.12 0.04 22 1 0.00 -0.05 -0.02 -0.16 -0.28 -0.06 -0.01 0.10 0.02 23 1 -0.13 0.16 -0.18 -0.03 0.16 -0.15 0.07 -0.17 0.17 24 1 0.14 -0.03 0.26 0.18 -0.04 0.23 -0.19 0.04 -0.32 25 1 -0.00 0.11 0.02 -0.07 0.17 -0.11 0.02 -0.15 -0.00 26 1 0.14 0.18 0.21 -0.02 0.01 0.05 -0.23 -0.28 -0.30 27 1 -0.08 -0.25 -0.07 -0.05 -0.01 -0.01 0.04 0.34 0.09 28 1 0.01 -0.11 0.06 0.04 0.09 0.07 0.01 0.22 -0.07 29 1 0.03 -0.13 0.02 -0.00 0.22 -0.12 -0.05 0.33 -0.08 30 1 -0.03 0.06 -0.06 0.14 -0.10 0.11 0.13 -0.20 0.20 31 1 -0.01 -0.06 -0.01 0.11 -0.10 0.15 0.07 0.08 0.10 43 44 45 A A A Frequencies -- 1027.9375 1034.2401 1036.8142 Red. masses -- 1.4268 1.4563 1.4444 Frc consts -- 0.8883 0.9178 0.9149 IR Inten -- 16.5818 16.0337 18.6366 Atom AN X Y Z X Y Z X Y Z 1 75 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 16 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 16 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 7 6 0.03 -0.00 -0.02 -0.02 0.00 0.02 -0.01 0.00 0.00 8 6 -0.03 0.01 0.02 0.07 -0.03 -0.06 -0.04 0.01 0.03 9 6 -0.06 0.01 0.04 -0.02 -0.00 0.01 0.01 0.00 -0.00 10 6 -0.06 0.01 0.04 -0.04 0.00 0.02 0.01 -0.00 -0.00 11 6 0.01 0.00 -0.01 -0.03 0.00 0.03 -0.08 0.00 0.07 12 6 -0.03 -0.01 0.03 0.02 0.02 -0.03 0.02 0.01 -0.01 13 6 0.04 -0.00 -0.03 -0.09 0.01 0.08 0.06 -0.01 -0.04 14 6 0.08 -0.01 -0.06 0.02 0.02 -0.01 -0.01 -0.01 -0.00 15 6 0.08 -0.02 -0.06 0.06 -0.01 -0.04 -0.01 0.01 -0.01 16 6 -0.00 0.01 0.02 0.04 -0.01 -0.04 0.11 -0.03 -0.08 17 1 -0.01 -0.04 -0.13 0.05 0.03 0.15 0.01 0.02 0.08 18 1 0.00 0.02 -0.12 -0.04 -0.05 0.07 -0.01 -0.01 0.06 19 1 0.15 0.05 0.12 -0.12 -0.07 -0.10 -0.09 -0.04 -0.06 20 1 -0.06 0.10 0.08 0.14 -0.19 -0.20 -0.08 0.14 0.11 21 1 -0.05 -0.23 0.03 0.10 0.54 -0.08 -0.07 -0.32 0.03 22 1 -0.08 0.13 0.02 0.19 -0.33 -0.06 -0.13 0.17 0.03 23 1 -0.32 0.06 -0.18 -0.05 -0.04 0.01 0.00 0.04 -0.04 24 1 -0.21 0.07 0.09 -0.08 0.03 -0.05 0.05 -0.01 0.06 25 1 0.17 -0.09 0.41 0.04 -0.06 0.08 -0.02 0.04 -0.02 26 1 -0.21 -0.08 0.10 -0.15 -0.07 0.05 0.04 0.05 0.05 27 1 -0.29 -0.15 -0.09 -0.20 -0.08 -0.06 -0.00 -0.07 -0.02 28 1 0.15 0.31 0.29 0.11 0.23 0.19 -0.00 -0.04 0.02 29 1 0.02 -0.04 -0.01 -0.07 -0.01 0.13 -0.14 -0.09 0.31 30 1 -0.00 0.05 -0.05 -0.06 -0.15 0.13 -0.18 -0.30 0.27 31 1 0.00 -0.06 0.01 -0.08 0.25 -0.10 -0.19 0.55 -0.25 46 47 48 A A A Frequencies -- 1043.9368 1045.5406 1087.2842 Red. masses -- 1.4407 1.5341 1.8823 Frc consts -- 0.9251 0.9881 1.3111 IR Inten -- 13.1027 3.0137 13.1643 Atom AN X Y Z X Y Z X Y Z 1 75 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 8 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 7 6 0.08 -0.01 -0.08 -0.00 -0.00 0.01 -0.07 -0.01 -0.08 8 6 0.02 0.00 -0.02 0.02 -0.01 -0.02 -0.05 -0.01 -0.07 9 6 0.01 0.00 -0.00 -0.09 0.01 0.06 -0.06 -0.00 -0.07 10 6 0.02 -0.00 -0.00 0.08 -0.01 -0.05 -0.04 -0.02 -0.06 11 6 -0.03 0.00 0.02 -0.01 -0.00 0.01 -0.05 -0.01 -0.06 12 6 -0.11 0.03 0.09 0.01 0.02 -0.01 0.06 0.00 0.06 13 6 -0.02 -0.00 0.04 -0.01 0.01 0.02 0.07 0.01 0.09 14 6 -0.02 -0.01 0.01 0.09 -0.01 -0.08 0.05 0.02 0.06 15 6 -0.02 0.01 0.00 -0.08 0.01 0.06 0.04 0.00 0.07 16 6 0.03 -0.00 -0.02 -0.00 -0.01 -0.02 0.06 0.02 0.07 17 1 0.14 -0.14 -0.28 0.06 0.01 0.09 0.00 0.03 0.03 18 1 -0.12 -0.04 -0.50 -0.05 -0.05 -0.00 0.10 0.05 0.12 19 1 0.51 0.06 0.39 -0.05 -0.06 -0.04 0.04 0.06 0.06 20 1 0.04 0.01 -0.08 0.03 0.03 -0.05 0.02 0.43 -0.11 21 1 0.01 0.15 -0.06 0.00 0.09 -0.04 -0.13 -0.05 -0.20 22 1 0.03 -0.18 -0.03 0.01 -0.10 -0.02 -0.18 -0.33 -0.06 23 1 0.04 0.03 -0.01 -0.37 0.06 -0.21 0.07 -0.13 0.16 24 1 0.07 -0.02 0.04 -0.25 0.09 0.10 -0.03 -0.00 -0.08 25 1 -0.04 0.05 -0.08 0.20 -0.10 0.46 0.06 -0.13 0.06 26 1 0.08 0.06 0.02 0.20 0.07 -0.11 -0.05 -0.09 -0.14 27 1 0.05 -0.03 0.00 0.29 0.15 0.10 0.07 0.25 0.09 28 1 -0.03 -0.10 -0.04 -0.15 -0.29 -0.27 0.01 0.14 -0.07 29 1 -0.03 -0.03 0.08 -0.02 0.08 -0.01 0.05 -0.37 0.14 30 1 -0.05 -0.07 0.06 0.03 -0.07 0.07 -0.18 0.15 -0.15 31 1 -0.05 0.13 -0.07 0.01 0.05 0.02 -0.11 -0.06 -0.15 49 50 51 A A A Frequencies -- 1092.7151 1118.7482 1177.0241 Red. masses -- 1.8534 1.7703 3.9709 Frc consts -- 1.3039 1.3055 3.2413 IR Inten -- 5.7317 1.4190 12.7529 Atom AN X Y Z X Y Z X Y Z 1 75 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 16 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 16 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 16 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 7 6 0.00 -0.09 0.01 -0.00 0.07 -0.01 0.17 0.06 0.14 8 6 -0.01 -0.09 0.02 -0.06 -0.01 -0.06 0.03 -0.18 0.10 9 6 0.01 -0.07 0.01 -0.02 -0.08 -0.02 -0.09 -0.15 -0.11 10 6 -0.02 -0.07 0.00 0.03 -0.06 0.07 -0.11 0.05 -0.17 11 6 -0.00 -0.09 0.01 0.06 0.03 0.06 0.00 0.22 -0.01 12 6 -0.00 0.11 -0.01 0.00 -0.07 0.01 -0.08 -0.03 -0.06 13 6 0.01 0.08 -0.03 0.05 0.00 0.06 0.00 0.09 -0.03 14 6 -0.00 0.09 -0.01 0.02 0.08 0.02 0.03 0.04 0.05 15 6 0.00 0.08 -0.01 -0.03 0.06 -0.06 0.04 0.00 0.06 16 6 0.00 0.08 0.01 -0.06 -0.03 -0.06 0.02 -0.10 0.02 17 1 0.33 0.00 0.30 -0.18 -0.01 -0.16 -0.16 -0.03 -0.25 18 1 -0.26 -0.21 -0.16 0.15 0.11 0.09 -0.11 -0.06 -0.20 19 1 0.01 -0.25 -0.01 -0.01 0.14 0.01 -0.08 -0.03 -0.07 20 1 -0.02 0.05 0.06 0.01 0.28 -0.06 -0.04 0.12 0.05 21 1 0.02 0.01 0.05 -0.09 -0.03 -0.14 0.08 0.11 0.09 22 1 -0.00 0.22 0.02 -0.12 -0.21 -0.03 0.07 0.31 0.06 23 1 0.03 -0.16 0.16 0.04 -0.17 0.18 0.05 -0.18 0.19 24 1 -0.18 0.06 -0.31 -0.16 0.05 -0.28 -0.03 0.00 -0.13 25 1 0.02 -0.18 -0.02 0.04 -0.19 -0.00 0.05 -0.21 0.03 26 1 0.14 0.20 0.20 0.14 0.20 0.22 -0.01 -0.06 -0.12 27 1 0.01 -0.14 -0.03 -0.04 -0.27 -0.09 0.04 0.27 0.08 28 1 0.03 -0.08 0.10 0.01 -0.16 0.11 0.00 0.19 -0.09 29 1 0.03 -0.10 -0.02 -0.05 0.30 -0.11 -0.03 -0.09 0.12 30 1 -0.09 0.21 -0.18 0.16 -0.15 0.15 0.09 -0.23 0.21 31 1 -0.06 -0.03 -0.10 0.09 0.06 0.14 0.08 -0.03 0.12 52 53 54 A A A Frequencies -- 1182.4224 1387.3784 1388.6441 Red. masses -- 3.8385 1.3299 1.3442 Frc consts -- 3.1620 1.5082 1.5271 IR Inten -- 0.3858 4.6119 0.0976 Atom AN X Y Z X Y Z X Y Z 1 75 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 16 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 16 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 8 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 7 6 0.02 -0.18 0.06 0.01 0.02 0.02 0.01 -0.07 0.03 8 6 -0.12 -0.12 -0.10 -0.02 -0.03 -0.02 -0.04 0.02 -0.05 9 6 -0.08 0.13 -0.17 0.01 0.05 0.01 0.02 0.02 0.02 10 6 0.05 0.21 0.07 0.03 -0.04 0.04 -0.02 -0.01 -0.01 11 6 0.13 -0.03 0.15 -0.03 -0.00 -0.04 0.02 0.04 0.01 12 6 -0.01 0.05 -0.02 0.04 0.01 0.04 -0.00 0.02 -0.01 13 6 0.04 0.06 0.03 -0.00 -0.08 0.00 0.01 0.02 0.01 14 6 0.04 -0.06 0.08 -0.03 0.00 -0.04 0.04 -0.03 0.05 15 6 -0.03 -0.10 -0.04 -0.02 -0.01 -0.02 -0.04 -0.07 -0.04 16 6 -0.05 0.03 -0.05 -0.00 0.05 -0.02 -0.02 0.04 -0.03 17 1 0.16 -0.01 0.12 -0.17 0.06 -0.24 -0.00 0.01 -0.03 18 1 -0.16 -0.14 -0.06 -0.12 -0.17 -0.21 -0.06 -0.05 0.03 19 1 -0.00 -0.19 -0.01 -0.24 -0.07 -0.11 0.02 -0.09 0.00 20 1 -0.00 0.31 -0.06 -0.09 0.32 -0.08 0.05 -0.12 0.01 21 1 -0.06 0.05 -0.11 0.13 0.31 -0.09 -0.09 -0.09 -0.06 22 1 -0.10 0.04 0.00 -0.00 0.30 0.15 -0.07 -0.10 -0.04 23 1 0.15 -0.04 0.10 0.21 -0.07 0.07 -0.21 0.19 -0.15 24 1 0.23 -0.06 0.27 0.13 0.01 0.14 -0.19 -0.03 -0.20 25 1 0.06 -0.00 0.12 0.03 -0.00 0.24 -0.05 0.12 -0.27 26 1 -0.21 -0.22 -0.19 0.05 0.04 0.06 0.26 0.14 0.20 27 1 -0.14 -0.10 -0.06 0.12 0.04 -0.00 0.25 0.31 0.03 28 1 -0.05 -0.06 -0.10 0.02 0.03 0.14 0.04 0.31 0.25 29 1 -0.04 0.29 -0.11 -0.03 -0.22 0.07 -0.05 -0.23 0.09 30 1 0.10 0.03 -0.02 -0.01 -0.13 0.20 0.08 -0.12 0.20 31 1 0.05 0.10 0.08 0.10 -0.23 0.03 0.14 -0.16 0.10 55 56 57 A A A Frequencies -- 1397.5639 1400.2459 1406.4153 Red. masses -- 1.2042 1.2048 1.1820 Frc consts -- 1.3858 1.3917 1.3775 IR Inten -- 5.0352 4.9561 17.3270 Atom AN X Y Z X Y Z X Y Z 1 75 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 16 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 0.01 -0.00 0.01 -0.00 0.02 -0.00 -0.01 -0.00 -0.02 8 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 -0.03 0.00 9 6 -0.01 0.01 -0.02 -0.00 0.01 -0.00 0.01 -0.01 0.02 10 6 -0.01 -0.03 0.00 -0.01 -0.00 -0.01 0.01 0.02 0.01 11 6 0.00 0.01 0.00 0.01 -0.01 0.02 -0.00 0.02 -0.02 12 6 -0.04 -0.01 -0.05 -0.01 -0.01 -0.01 -0.05 -0.02 -0.07 13 6 -0.00 0.04 -0.00 -0.00 -0.06 -0.00 0.01 -0.06 -0.00 14 6 -0.05 0.02 -0.07 0.00 -0.01 0.01 0.01 -0.00 0.01 15 6 -0.03 -0.02 -0.02 -0.04 -0.05 -0.03 0.01 0.01 0.00 16 6 -0.00 0.02 -0.01 0.01 -0.07 0.05 -0.00 0.03 -0.02 17 1 0.10 -0.03 0.23 0.04 -0.02 0.05 0.12 -0.02 0.35 18 1 0.07 0.12 0.22 0.04 0.05 0.04 0.08 0.14 0.37 19 1 0.25 0.06 0.11 0.04 0.03 0.02 0.41 0.08 0.18 20 1 0.07 -0.15 -0.01 -0.09 0.21 -0.00 -0.11 0.24 0.02 21 1 -0.08 -0.18 0.05 0.12 0.25 -0.06 0.12 0.32 -0.11 22 1 0.04 -0.15 -0.07 -0.04 0.22 0.10 -0.11 0.27 0.12 23 1 0.37 -0.17 0.16 -0.01 0.03 -0.02 -0.11 0.05 -0.05 24 1 0.25 0.02 0.23 -0.00 -0.01 -0.02 -0.07 -0.00 -0.07 25 1 0.07 -0.09 0.43 -0.00 0.01 -0.01 -0.02 0.02 -0.12 26 1 0.15 0.08 0.08 0.21 0.10 0.13 -0.07 -0.04 -0.04 27 1 0.18 0.13 0.01 0.24 0.22 0.03 -0.08 -0.07 -0.01 28 1 0.03 0.16 0.18 0.04 0.25 0.23 -0.02 -0.09 -0.08 29 1 -0.02 -0.07 0.03 0.10 0.30 -0.18 -0.05 -0.13 0.09 30 1 0.01 -0.05 0.07 0.05 0.21 -0.32 -0.04 -0.11 0.15 31 1 0.04 -0.06 0.02 -0.21 0.37 -0.11 0.09 -0.18 0.04 58 59 60 A A A Frequencies -- 1428.2457 1434.4281 1447.7571 Red. masses -- 2.0022 2.1613 1.3706 Frc consts -- 2.4064 2.6201 1.6926 IR Inten -- 1.5639 10.8535 1.2019 Atom AN X Y Z X Y Z X Y Z 1 75 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 16 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 16 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 6 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 0.09 -0.07 0.10 0.05 0.13 -0.00 0.06 -0.02 8 6 0.07 -0.08 0.09 -0.05 -0.08 -0.06 -0.02 -0.11 -0.01 9 6 -0.08 -0.00 -0.09 0.00 0.08 -0.01 0.04 0.03 0.04 10 6 0.07 0.08 0.07 0.06 -0.04 0.08 -0.02 0.00 -0.03 11 6 -0.03 -0.08 -0.01 -0.09 0.01 -0.13 0.02 -0.05 0.04 12 6 0.01 -0.03 0.02 -0.04 -0.02 -0.06 0.01 -0.05 0.01 13 6 -0.03 0.04 -0.04 0.02 0.05 0.03 0.01 0.04 0.01 14 6 0.04 0.01 0.05 0.02 -0.03 0.02 -0.01 -0.03 -0.01 15 6 -0.05 -0.04 -0.04 -0.01 0.03 -0.03 0.01 -0.02 0.02 16 6 0.01 0.05 -0.01 0.04 -0.02 0.07 -0.01 0.02 -0.02 17 1 -0.03 0.02 0.15 -0.02 -0.01 0.05 -0.07 0.05 0.31 18 1 0.10 0.07 -0.17 -0.03 0.01 0.05 0.08 0.04 -0.33 19 1 -0.06 0.30 -0.02 0.05 0.01 -0.00 -0.10 0.49 -0.05 20 1 -0.09 0.09 0.07 0.19 -0.17 -0.14 0.05 -0.07 0.00 21 1 0.15 -0.07 0.35 -0.22 -0.12 -0.22 -0.07 0.03 -0.12 22 1 0.27 -0.11 -0.07 -0.09 0.01 0.00 -0.12 0.06 0.01 23 1 -0.28 -0.07 0.02 -0.00 0.08 -0.05 0.24 0.10 -0.03 24 1 0.03 -0.00 0.03 -0.13 -0.01 -0.04 -0.25 0.01 -0.07 25 1 -0.01 -0.17 -0.23 -0.02 0.16 -0.05 -0.01 0.36 0.12 26 1 0.04 -0.00 -0.03 -0.24 -0.07 -0.00 0.19 0.06 0.00 27 1 0.29 -0.00 -0.01 0.21 -0.09 -0.01 -0.20 0.02 0.00 28 1 0.04 0.05 0.28 0.05 -0.28 0.25 -0.05 0.19 -0.22 29 1 -0.00 -0.00 0.01 0.20 0.13 -0.25 -0.02 0.00 0.00 30 1 -0.20 -0.10 0.14 -0.20 -0.04 0.04 -0.01 0.01 0.01 31 1 -0.01 -0.24 -0.11 -0.28 -0.14 -0.34 0.02 -0.01 0.00 61 62 63 A A A Frequencies -- 1452.5347 1459.5856 1463.3618 Red. masses -- 1.4741 1.0539 1.1094 Frc consts -- 1.8325 1.3228 1.3997 IR Inten -- 16.6416 1.7478 2.3936 Atom AN X Y Z X Y Z X Y Z 1 75 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 16 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 16 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 0.06 0.03 0.07 -0.02 0.00 -0.01 -0.04 -0.00 -0.02 8 6 0.00 0.10 -0.01 -0.00 -0.02 -0.01 0.01 -0.03 0.01 9 6 -0.02 -0.05 -0.01 0.01 -0.01 -0.00 0.01 -0.02 0.03 10 6 -0.01 0.04 -0.02 0.01 0.01 0.02 0.01 0.04 -0.01 11 6 0.01 -0.10 0.04 -0.00 0.02 -0.01 0.01 0.02 0.00 12 6 -0.02 -0.01 -0.02 -0.01 0.02 0.01 -0.02 0.00 0.03 13 6 0.01 -0.04 0.02 0.00 0.01 -0.02 0.02 0.01 -0.00 14 6 -0.00 0.04 -0.00 0.01 -0.01 -0.02 -0.02 0.00 0.00 15 6 -0.00 -0.03 0.02 -0.01 -0.01 0.01 0.00 -0.01 -0.02 16 6 0.01 0.05 -0.00 0.01 0.00 0.01 0.01 -0.00 -0.00 17 1 0.04 -0.04 -0.03 0.21 -0.12 -0.24 0.40 -0.20 -0.13 18 1 0.03 0.05 -0.06 0.11 0.14 0.15 0.28 0.32 -0.10 19 1 -0.06 0.01 -0.04 -0.05 -0.30 -0.01 -0.24 -0.12 -0.10 20 1 0.10 -0.12 -0.10 -0.12 0.07 0.17 -0.04 -0.10 0.15 21 1 -0.13 0.03 -0.27 0.13 0.05 0.17 0.01 0.11 -0.09 22 1 -0.16 0.13 0.08 -0.01 -0.13 -0.06 -0.23 -0.00 -0.02 23 1 -0.20 -0.09 0.02 0.12 -0.16 0.12 0.11 0.22 -0.11 24 1 0.23 -0.01 0.05 -0.34 0.09 0.16 0.16 -0.08 -0.24 25 1 0.01 -0.32 -0.09 -0.03 0.35 -0.02 0.03 -0.11 0.16 26 1 0.29 0.07 -0.09 0.23 0.03 -0.20 -0.16 -0.02 0.17 27 1 -0.18 -0.06 -0.00 -0.03 -0.21 -0.01 0.02 0.19 0.01 28 1 -0.06 0.30 -0.22 -0.03 0.23 -0.08 0.02 -0.16 0.06 29 1 0.11 0.08 -0.18 0.09 0.03 -0.13 -0.03 0.11 0.04 30 1 -0.20 -0.11 0.17 -0.06 -0.08 0.11 -0.18 -0.05 0.04 31 1 -0.15 -0.23 -0.26 -0.11 -0.11 -0.15 0.01 -0.14 -0.03 64 65 66 A A A Frequencies -- 1466.5983 1467.4269 1477.2493 Red. masses -- 1.3680 1.4335 1.1154 Frc consts -- 1.7336 1.8187 1.4342 IR Inten -- 13.4539 40.1181 4.5293 Atom AN X Y Z X Y Z X Y Z 1 75 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 16 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 16 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.05 0.03 0.05 0.05 0.01 0.06 -0.00 0.05 -0.00 8 6 0.00 0.05 -0.02 0.02 0.08 0.00 -0.02 -0.03 0.01 9 6 -0.04 0.04 -0.05 -0.04 0.02 -0.07 0.00 0.03 -0.00 10 6 -0.02 -0.06 -0.03 -0.04 -0.06 -0.04 -0.01 -0.02 -0.02 11 6 0.02 -0.06 0.05 0.02 -0.06 0.02 0.02 -0.04 0.02 12 6 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 -0.00 13 6 -0.01 -0.02 -0.02 0.01 -0.03 -0.00 -0.03 -0.01 0.02 14 6 0.01 -0.02 0.03 0.03 -0.01 0.01 0.01 -0.01 0.01 15 6 0.03 0.01 -0.00 0.01 0.04 0.01 0.01 -0.01 0.00 16 6 -0.01 0.04 -0.00 0.01 0.01 -0.03 0.02 0.00 -0.02 17 1 -0.09 0.03 -0.00 0.07 -0.04 0.05 0.10 -0.07 -0.16 18 1 -0.06 -0.06 0.07 0.06 0.07 -0.12 0.06 0.08 0.17 19 1 0.07 -0.01 0.02 -0.09 0.08 -0.05 0.03 -0.20 0.02 20 1 -0.20 0.16 0.22 -0.07 -0.11 0.17 0.17 0.18 -0.43 21 1 0.22 0.06 0.30 0.03 0.14 -0.10 -0.11 -0.22 0.04 22 1 0.07 -0.22 -0.09 -0.26 -0.02 -0.01 0.45 0.17 0.09 23 1 0.12 0.13 -0.04 -0.01 -0.23 0.15 0.02 0.03 -0.02 24 1 -0.02 -0.04 -0.12 -0.22 0.08 0.25 -0.09 0.00 -0.02 25 1 0.02 0.07 0.09 -0.02 0.20 -0.10 -0.01 0.10 -0.01 26 1 -0.13 0.06 0.39 -0.15 -0.04 -0.04 0.03 0.05 0.15 27 1 -0.25 0.35 0.01 0.22 -0.01 0.02 -0.12 0.15 0.01 28 1 -0.02 -0.18 -0.16 0.06 -0.12 0.21 -0.02 0.01 -0.10 29 1 0.13 -0.03 -0.22 -0.23 0.18 0.32 -0.14 0.22 0.19 30 1 0.04 -0.08 0.14 -0.26 0.09 -0.17 -0.29 0.03 -0.09 31 1 -0.14 -0.06 -0.18 0.21 -0.08 0.20 0.10 -0.12 0.06 67 68 69 A A A Frequencies -- 1478.2099 1487.9859 1498.2201 Red. masses -- 1.0627 1.4446 1.4351 Frc consts -- 1.3681 1.8845 1.8980 IR Inten -- 0.0404 29.1293 0.8394 Atom AN X Y Z X Y Z X Y Z 1 75 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 16 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 16 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 -0.02 -0.01 -0.02 0.03 0.04 0.05 -0.03 -0.00 -0.05 8 6 0.01 -0.01 0.03 0.00 -0.01 -0.00 0.04 0.06 0.06 9 6 0.00 0.01 -0.01 -0.04 0.10 -0.05 -0.04 -0.05 -0.03 10 6 0.01 -0.00 -0.00 -0.02 -0.10 0.01 -0.05 0.02 -0.06 11 6 -0.00 0.01 0.01 -0.01 -0.04 -0.00 0.05 -0.03 0.09 12 6 -0.01 -0.00 0.01 -0.04 -0.01 -0.01 0.01 0.01 0.01 13 6 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.01 -0.03 0.01 14 6 0.02 0.01 -0.02 0.01 -0.02 0.04 0.00 -0.02 0.02 15 6 0.01 -0.01 -0.02 0.00 0.04 0.03 -0.00 0.03 0.01 16 6 -0.02 0.01 0.00 -0.03 0.02 -0.02 -0.02 0.03 -0.01 17 1 0.20 -0.09 0.02 0.30 -0.16 -0.02 -0.06 0.03 -0.04 18 1 0.15 0.17 -0.09 0.22 0.27 -0.06 -0.04 -0.05 0.05 19 1 -0.11 0.03 -0.04 -0.13 -0.03 -0.07 0.05 -0.03 0.03 20 1 0.11 -0.05 -0.15 0.00 0.08 -0.08 0.12 -0.06 -0.20 21 1 -0.10 -0.03 -0.14 0.02 -0.03 0.06 -0.11 -0.05 -0.15 22 1 0.02 0.15 0.06 0.13 0.01 0.01 0.07 0.20 0.10 23 1 -0.15 -0.32 0.16 -0.04 0.21 -0.13 0.27 0.16 -0.04 24 1 -0.13 0.11 0.33 0.16 -0.09 -0.15 -0.19 -0.02 -0.22 25 1 -0.03 0.07 -0.18 0.02 -0.12 0.01 0.02 0.24 0.17 26 1 -0.15 0.01 0.27 0.13 0.00 -0.27 -0.20 -0.13 -0.22 27 1 -0.10 0.26 0.01 0.06 -0.31 -0.01 0.33 -0.13 0.02 28 1 -0.00 -0.17 -0.03 0.00 0.12 -0.00 0.07 -0.12 0.28 29 1 0.12 -0.26 -0.17 0.01 -0.32 0.01 0.13 -0.06 -0.23 30 1 0.32 -0.03 0.11 0.38 0.07 -0.02 0.11 -0.12 0.20 31 1 -0.07 0.13 -0.03 0.06 0.22 0.14 -0.12 -0.05 -0.16 70 71 72 A A A Frequencies -- 1501.1575 1527.3211 1528.1355 Red. masses -- 1.5666 2.6161 3.1243 Frc consts -- 2.0800 3.5955 4.2986 IR Inten -- 4.6462 58.2464 45.1025 Atom AN X Y Z X Y Z X Y Z 1 75 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 4 16 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 16 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.12 -0.03 0.02 -0.11 0.04 0.10 0.07 0.11 8 6 0.05 -0.06 0.05 0.05 0.16 0.05 -0.09 0.05 -0.11 9 6 -0.05 -0.00 -0.05 -0.12 -0.10 -0.12 0.07 -0.18 0.12 10 6 0.05 0.04 0.04 0.12 0.04 0.13 0.02 0.22 -0.03 11 6 -0.04 -0.10 -0.01 -0.07 0.07 -0.11 -0.06 -0.16 -0.03 12 6 0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.04 -0.02 -0.03 13 6 0.02 0.03 0.00 -0.02 -0.06 0.00 0.00 -0.02 0.01 14 6 0.01 -0.01 0.02 0.02 -0.01 0.04 -0.02 0.03 -0.04 15 6 -0.01 -0.03 -0.01 -0.02 -0.03 -0.03 -0.01 -0.04 -0.01 16 6 -0.01 0.02 -0.02 0.02 -0.03 0.02 -0.01 0.04 -0.01 17 1 -0.17 0.03 -0.33 0.13 -0.01 0.21 0.09 -0.07 -0.02 18 1 -0.10 -0.10 0.34 0.04 0.05 -0.23 0.08 0.11 -0.03 19 1 0.15 -0.33 0.07 -0.10 0.17 -0.05 -0.06 -0.01 -0.04 20 1 0.06 -0.32 0.13 0.05 -0.00 -0.15 -0.08 0.31 -0.04 21 1 -0.10 0.10 -0.24 -0.04 -0.05 -0.04 0.10 -0.07 0.23 22 1 -0.34 0.07 0.01 0.12 0.10 0.07 0.23 -0.18 -0.04 23 1 0.07 0.04 -0.00 0.33 0.13 0.02 0.11 -0.04 0.04 24 1 -0.05 -0.01 -0.07 -0.26 -0.01 -0.28 -0.15 0.05 -0.09 25 1 0.01 0.05 0.06 0.04 0.24 0.22 -0.00 0.09 0.06 26 1 0.06 0.04 0.11 0.18 0.11 0.16 -0.22 -0.15 -0.08 27 1 -0.11 0.08 -0.01 -0.26 0.02 -0.04 0.20 0.09 0.02 28 1 -0.03 0.02 -0.09 -0.07 0.08 -0.22 0.03 -0.10 0.18 29 1 -0.07 -0.18 0.12 -0.05 -0.07 0.13 -0.04 -0.31 0.12 30 1 0.16 0.12 -0.12 -0.00 0.06 -0.10 0.25 0.16 -0.13 31 1 0.09 0.17 0.14 0.06 0.05 0.09 0.08 0.21 0.15 73 74 75 A A A Frequencies -- 3013.4450 3015.1592 3016.3935 Red. masses -- 1.0395 1.0382 1.0383 Frc consts -- 5.5614 5.5611 5.5660 IR Inten -- 52.5681 67.1073 21.0517 Atom AN X Y Z X Y Z X Y Z 1 75 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 16 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 16 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 7 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.02 -0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 13 6 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.02 0.00 -0.01 -0.03 0.00 -0.03 15 6 -0.00 -0.00 -0.00 -0.03 -0.02 -0.02 0.02 0.01 0.01 16 6 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 17 1 0.16 0.36 -0.07 -0.02 -0.05 0.01 -0.01 -0.01 0.00 18 1 0.39 -0.35 0.01 -0.06 0.05 -0.00 -0.01 0.01 -0.00 19 1 -0.34 -0.00 0.64 0.05 0.00 -0.09 0.01 -0.00 -0.02 20 1 -0.05 -0.02 -0.03 0.03 0.01 0.02 0.02 0.01 0.01 21 1 0.06 -0.03 -0.03 -0.04 0.02 0.02 -0.03 0.02 0.02 22 1 -0.00 -0.02 0.05 0.00 0.02 -0.04 0.00 0.02 -0.04 23 1 -0.01 0.03 0.05 -0.05 0.14 0.21 -0.11 0.29 0.44 24 1 -0.01 -0.04 0.01 -0.04 -0.18 0.03 -0.08 -0.36 0.07 25 1 0.07 0.01 -0.02 0.30 0.03 -0.07 0.57 0.05 -0.13 26 1 -0.02 0.05 -0.01 -0.15 0.34 -0.10 0.08 -0.18 0.05 27 1 -0.01 -0.01 0.07 -0.05 -0.05 0.48 0.02 0.03 -0.27 28 1 0.09 -0.00 -0.02 0.60 -0.01 -0.15 -0.30 0.01 0.08 29 1 -0.03 -0.00 -0.02 0.04 0.01 0.03 -0.01 -0.00 -0.00 30 1 -0.00 0.02 0.02 0.01 -0.06 -0.04 -0.00 0.01 0.01 31 1 0.02 0.00 -0.02 -0.06 -0.01 0.05 0.01 0.00 -0.01 76 77 78 A A A Frequencies -- 3023.0600 3024.8349 3089.3965 Red. masses -- 1.0389 1.0403 1.0985 Frc consts -- 5.5937 5.6083 6.1775 IR Inten -- 45.5497 39.1547 15.8253 Atom AN X Y Z X Y Z X Y Z 1 75 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 16 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 13 6 0.00 -0.01 -0.00 -0.02 0.05 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.06 0.02 0.06 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.02 16 6 -0.01 -0.04 0.03 -0.00 -0.01 0.01 0.00 -0.00 -0.00 17 1 -0.01 -0.02 0.00 -0.01 -0.03 0.01 -0.00 -0.01 0.00 18 1 -0.01 0.01 0.00 -0.05 0.05 -0.00 -0.02 0.01 -0.00 19 1 0.02 -0.00 -0.04 0.05 0.00 -0.10 -0.01 -0.00 0.02 20 1 0.07 0.02 0.04 -0.32 -0.10 -0.18 0.00 0.00 0.00 21 1 -0.12 0.06 0.07 0.57 -0.28 -0.34 -0.00 0.00 0.00 22 1 0.00 0.04 -0.10 -0.02 -0.18 0.48 -0.00 -0.00 0.01 23 1 -0.00 0.00 0.00 -0.01 0.03 0.05 0.11 -0.37 -0.56 24 1 -0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.09 -0.01 25 1 0.01 0.00 -0.00 0.06 0.01 -0.01 0.63 0.07 -0.13 26 1 -0.01 0.02 -0.01 -0.01 0.01 -0.00 0.02 -0.07 0.02 27 1 -0.01 -0.01 0.06 -0.00 -0.00 0.02 0.01 0.03 -0.24 28 1 0.07 -0.00 -0.02 0.03 -0.00 -0.01 0.20 -0.00 -0.05 29 1 -0.36 -0.05 -0.22 -0.07 -0.01 -0.04 0.00 -0.00 -0.00 30 1 -0.05 0.41 0.32 -0.01 0.08 0.06 -0.00 0.01 0.01 31 1 0.53 0.12 -0.45 0.10 0.02 -0.09 -0.01 -0.00 0.01 79 80 81 A A A Frequencies -- 3092.0012 3092.2012 3104.6690 Red. masses -- 1.0986 1.0982 1.0982 Frc consts -- 6.1884 6.1867 6.2365 IR Inten -- 0.5015 16.7573 14.4806 Atom AN X Y Z X Y Z X Y Z 1 75 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 16 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 16 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 7 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.02 0.01 0.01 0.07 -0.03 -0.04 0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 14 6 -0.02 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 15 6 0.05 -0.01 -0.06 0.02 -0.00 -0.02 -0.00 0.01 -0.01 16 6 0.00 0.00 0.00 -0.01 -0.00 0.00 0.06 -0.03 -0.05 17 1 0.02 0.05 -0.00 -0.05 -0.16 0.01 -0.01 -0.02 0.00 18 1 0.18 -0.17 0.01 -0.52 0.48 -0.03 -0.01 0.01 -0.00 19 1 0.09 0.00 -0.18 -0.26 -0.01 0.53 -0.01 -0.00 0.01 20 1 -0.01 -0.00 -0.00 0.02 0.01 0.01 0.02 0.01 0.01 21 1 -0.00 0.00 0.00 0.02 -0.01 -0.01 0.05 -0.02 -0.03 22 1 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.02 -0.06 23 1 0.04 -0.12 -0.18 0.01 -0.03 -0.04 -0.00 0.00 0.01 24 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 25 1 0.22 0.02 -0.05 0.06 0.01 -0.01 -0.01 -0.00 0.00 26 1 -0.04 0.13 -0.05 -0.01 0.04 -0.02 0.02 -0.05 0.01 27 1 -0.03 -0.07 0.63 -0.01 -0.03 0.23 -0.01 -0.01 0.06 28 1 -0.59 0.01 0.13 -0.21 0.00 0.05 0.01 0.00 -0.00 29 1 -0.01 -0.00 -0.01 0.03 0.00 0.02 -0.21 -0.03 -0.15 30 1 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.05 0.55 0.41 31 1 0.01 0.00 -0.00 0.03 0.01 -0.03 -0.49 -0.12 0.41 82 83 84 A A A Frequencies -- 3105.7030 3129.8788 3131.8199 Red. masses -- 1.0979 1.0993 1.0997 Frc consts -- 6.2393 6.3446 6.3553 IR Inten -- 19.6611 8.0844 27.9365 Atom AN X Y Z X Y Z X Y Z 1 75 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 12 6 0.00 -0.01 0.00 -0.01 -0.08 0.02 -0.00 -0.02 0.01 13 6 0.06 0.01 -0.07 0.02 0.00 0.02 0.01 0.00 0.01 14 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 -0.01 0.01 -0.01 0.04 -0.06 0.04 16 6 0.01 -0.00 -0.01 -0.02 -0.01 -0.01 0.02 0.01 0.01 17 1 0.02 0.03 -0.01 0.32 0.72 -0.12 0.09 0.21 -0.04 18 1 -0.04 0.03 -0.00 -0.26 0.21 -0.00 -0.09 0.08 -0.00 19 1 -0.00 -0.00 0.00 0.09 -0.01 -0.16 0.02 -0.01 -0.04 20 1 -0.18 -0.07 -0.13 -0.22 -0.08 -0.12 -0.06 -0.02 -0.03 21 1 -0.49 0.25 0.28 -0.03 0.02 0.03 -0.01 0.00 0.01 22 1 -0.00 -0.27 0.68 0.01 0.06 -0.16 0.00 0.02 -0.05 23 1 -0.01 0.02 0.04 0.01 -0.02 -0.04 -0.00 -0.00 0.00 24 1 0.01 0.07 -0.01 -0.02 -0.11 0.02 0.00 0.02 -0.01 25 1 0.03 0.00 -0.01 -0.03 -0.00 0.01 0.01 0.00 -0.00 26 1 0.00 -0.00 -0.00 0.07 -0.17 0.05 -0.30 0.73 -0.21 27 1 -0.00 -0.00 0.02 -0.01 -0.01 0.09 0.04 0.03 -0.37 28 1 -0.01 0.00 0.00 0.04 0.00 -0.01 -0.18 -0.01 0.06 29 1 -0.01 -0.00 -0.01 0.17 0.02 0.10 -0.21 -0.02 -0.13 30 1 -0.00 0.05 0.04 -0.01 0.08 0.06 0.01 -0.05 -0.04 31 1 -0.04 -0.01 0.04 0.03 0.01 -0.03 -0.06 -0.01 0.06 85 86 87 A A A Frequencies -- 3136.7846 3137.2290 3147.2421 Red. masses -- 1.0993 1.0994 1.0976 Frc consts -- 6.3727 6.3751 6.4057 IR Inten -- 29.1143 5.0405 12.5274 Atom AN X Y Z X Y Z X Y Z 1 75 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 16 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 6 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 0.00 0.02 -0.00 -0.01 -0.03 0.01 13 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.00 -0.05 14 6 -0.02 -0.07 -0.00 0.01 0.04 0.00 0.00 0.01 0.00 15 6 0.01 -0.01 0.00 0.01 -0.02 0.01 -0.00 0.00 -0.00 16 6 -0.03 -0.02 -0.03 -0.05 -0.03 -0.04 0.00 0.00 0.00 17 1 0.02 0.05 -0.01 -0.06 -0.14 0.02 0.12 0.27 -0.05 18 1 0.00 -0.01 0.00 0.08 -0.07 0.00 -0.07 0.06 -0.00 19 1 0.01 -0.00 -0.02 -0.01 0.00 0.02 0.03 -0.01 -0.06 20 1 0.09 0.03 0.05 0.00 0.00 -0.00 0.70 0.24 0.40 21 1 0.04 -0.02 -0.03 -0.01 0.01 0.01 0.12 -0.07 -0.09 22 1 -0.00 0.01 -0.03 0.00 -0.02 0.05 -0.02 -0.14 0.35 23 1 -0.06 0.15 0.24 0.04 -0.09 -0.14 0.01 -0.02 -0.03 24 1 0.15 0.74 -0.15 -0.09 -0.43 0.09 -0.02 -0.10 0.02 25 1 0.20 0.00 -0.05 -0.11 -0.00 0.03 -0.03 -0.00 0.01 26 1 -0.04 0.09 -0.03 -0.10 0.24 -0.07 0.00 -0.00 0.00 27 1 0.00 0.00 -0.03 0.01 0.01 -0.12 -0.00 -0.00 0.00 28 1 -0.03 -0.00 0.01 -0.06 -0.00 0.02 0.00 0.00 0.00 29 1 0.36 0.04 0.22 0.57 0.06 0.35 -0.01 -0.00 -0.01 30 1 -0.03 0.20 0.15 -0.05 0.32 0.24 0.00 -0.01 -0.00 31 1 0.05 0.01 -0.05 0.08 0.01 -0.09 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 75 and mass 186.95600 Atom 2 has atomic number 16 and mass 31.97207 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 16 and mass 31.97207 Atom 5 has atomic number 16 and mass 31.97207 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Molecular mass: 465.95658 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3496.679446429.464236956.22158 X 0.99996 0.00220 0.00904 Y -0.00190 0.99946 -0.03281 Z -0.00911 0.03279 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02477 0.01347 0.01245 Rotational constants (GHZ): 0.51613 0.28070 0.25944 Zero-point vibrational energy 610166.7 (Joules/Mol) 145.83333 (Kcal/Mol) Warning -- explicit consideration of 36 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 31.26 86.17 143.23 149.14 166.87 (Kelvin) 191.74 207.15 213.84 236.24 243.62 259.22 273.15 276.58 289.86 294.76 317.39 372.06 393.21 419.23 437.32 444.68 452.95 474.53 511.97 533.57 558.99 581.17 593.44 623.87 637.24 779.10 780.76 790.81 803.02 862.19 883.92 903.97 1167.93 1176.72 1368.63 1399.00 1412.18 1478.97 1488.04 1491.74 1501.99 1504.30 1564.36 1572.17 1609.63 1693.48 1701.24 1996.13 1997.95 2010.78 2014.64 2023.52 2054.93 2063.82 2083.00 2089.87 2100.02 2105.45 2110.11 2111.30 2125.43 2126.81 2140.88 2155.60 2159.83 2197.47 2198.65 4335.68 4338.14 4339.92 4349.51 4352.06 4444.95 4448.70 4448.99 4466.93 4468.41 4503.20 4505.99 4513.13 4513.77 4528.18 Zero-point correction= 0.232400 (Hartree/Particle) Thermal correction to Energy= 0.252717 Thermal correction to Enthalpy= 0.253661 Thermal correction to Gibbs Free Energy= 0.183888 Sum of electronic and zero-point Energies= -2135.652770 Sum of electronic and thermal Energies= -2135.632453 Sum of electronic and thermal Enthalpies= -2135.631508 Sum of electronic and thermal Free Energies= -2135.701282 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 158.582 73.134 146.850 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.305 Rotational 0.889 2.981 33.414 Vibrational 156.805 67.172 69.131 Vibration 1 0.593 1.985 6.470 Vibration 2 0.597 1.973 4.461 Vibration 3 0.604 1.949 3.463 Vibration 4 0.605 1.946 3.384 Vibration 5 0.608 1.936 3.166 Vibration 6 0.613 1.920 2.898 Vibration 7 0.616 1.909 2.750 Vibration 8 0.618 1.904 2.690 Vibration 9 0.623 1.886 2.501 Vibration 10 0.625 1.880 2.443 Vibration 11 0.629 1.867 2.327 Vibration 12 0.633 1.854 2.229 Vibration 13 0.634 1.851 2.206 Vibration 14 0.638 1.838 2.120 Vibration 15 0.640 1.833 2.089 Vibration 16 0.647 1.810 1.954 Vibration 17 0.667 1.748 1.671 Vibration 18 0.676 1.723 1.575 Vibration 19 0.687 1.690 1.466 Vibration 20 0.695 1.666 1.395 Vibration 21 0.698 1.656 1.367 Vibration 22 0.702 1.645 1.337 Vibration 23 0.713 1.616 1.261 Vibration 24 0.731 1.563 1.140 Vibration 25 0.743 1.532 1.076 Vibration 26 0.757 1.495 1.006 Vibration 27 0.769 1.462 0.948 Vibration 28 0.776 1.443 0.918 Vibration 29 0.794 1.397 0.847 Vibration 30 0.803 1.377 0.818 Vibration 31 0.897 1.158 0.562 Vibration 32 0.898 1.156 0.560 Vibration 33 0.905 1.140 0.545 Vibration 34 0.914 1.122 0.528 Vibration 35 0.957 1.033 0.451 Vibration 36 0.974 1.001 0.426 Q Log10(Q) Ln(Q) Total Bot 0.261469D-84 -84.582581 -194.758589 Total V=0 0.206063D+23 22.313999 51.379882 Vib (Bot) 0.147741D-99 -99.830500 -229.868222 Vib (Bot) 1 0.953452D+01 0.979299 2.254918 Vib (Bot) 2 0.344818D+01 0.537590 1.237848 Vib (Bot) 3 0.206173D+01 0.314231 0.723544 Vib (Bot) 4 0.197843D+01 0.296321 0.682305 Vib (Bot) 5 0.176362D+01 0.246405 0.567369 Vib (Bot) 6 0.152847D+01 0.184257 0.424268 Vib (Bot) 7 0.141071D+01 0.149439 0.344096 Vib (Bot) 8 0.136486D+01 0.135087 0.311049 Vib (Bot) 9 0.122963D+01 0.089773 0.206710 Vib (Bot) 10 0.119044D+01 0.075707 0.174322 Vib (Bot) 11 0.111472D+01 0.047165 0.108601 Vib (Bot) 12 0.105427D+01 0.022950 0.052844 Vib (Bot) 13 0.104029D+01 0.017155 0.039502 Vib (Bot) 14 0.989194D+00 -0.004718 -0.010865 Vib (Bot) 15 0.971445D+00 -0.012582 -0.028970 Vib (Bot) 16 0.896451D+00 -0.047474 -0.109312 Vib (Bot) 17 0.751617D+00 -0.124003 -0.285528 Vib (Bot) 18 0.705966D+00 -0.151216 -0.348189 Vib (Bot) 19 0.655816D+00 -0.183218 -0.421875 Vib (Bot) 20 0.624284D+00 -0.204618 -0.471149 Vib (Bot) 21 0.612145D+00 -0.213146 -0.490786 Vib (Bot) 22 0.598961D+00 -0.222602 -0.512559 Vib (Bot) 23 0.566578D+00 -0.246740 -0.568140 Vib (Bot) 24 0.516521D+00 -0.286912 -0.660640 Vib (Bot) 25 0.490640D+00 -0.309237 -0.712045 Vib (Bot) 26 0.462580D+00 -0.334813 -0.770936 Vib (Bot) 27 0.439979D+00 -0.356568 -0.821027 Vib (Bot) 28 0.428153D+00 -0.368401 -0.848275 Vib (Bot) 29 0.400692D+00 -0.397189 -0.914561 Vib (Bot) 30 0.389412D+00 -0.409591 -0.943118 Vib (Bot) 31 0.292168D+00 -0.534368 -1.230427 Vib (Bot) 32 0.291226D+00 -0.535770 -1.233657 Vib (Bot) 33 0.285614D+00 -0.544220 -1.253113 Vib (Bot) 34 0.278980D+00 -0.554428 -1.276617 Vib (Bot) 35 0.249369D+00 -0.603157 -1.388820 Vib (Bot) 36 0.239455D+00 -0.620777 -1.429391 Vib (V=0) 0.116434D+08 7.066080 16.270250 Vib (V=0) 1 0.100476D+02 1.002063 2.307335 Vib (V=0) 2 0.398425D+01 0.600346 1.382348 Vib (V=0) 3 0.262149D+01 0.418548 0.963743 Vib (V=0) 4 0.254064D+01 0.404943 0.932415 Vib (V=0) 5 0.233313D+01 0.367938 0.847210 Vib (V=0) 6 0.210817D+01 0.323907 0.745822 Vib (V=0) 7 0.199670D+01 0.300313 0.691496 Vib (V=0) 8 0.195356D+01 0.290826 0.669652 Vib (V=0) 9 0.182740D+01 0.261833 0.602892 Vib (V=0) 10 0.179118D+01 0.253139 0.582874 Vib (V=0) 11 0.172172D+01 0.235962 0.543323 Vib (V=0) 12 0.166682D+01 0.221889 0.510919 Vib (V=0) 13 0.165421D+01 0.218592 0.503326 Vib (V=0) 14 0.160838D+01 0.206389 0.475227 Vib (V=0) 15 0.159257D+01 0.202098 0.465348 Vib (V=0) 16 0.152646D+01 0.183686 0.422952 Vib (V=0) 17 0.140273D+01 0.146975 0.338423 Vib (V=0) 18 0.136509D+01 0.135163 0.311223 Vib (V=0) 19 0.132468D+01 0.122110 0.281170 Vib (V=0) 20 0.129983D+01 0.113887 0.262235 Vib (V=0) 21 0.129039D+01 0.110722 0.254947 Vib (V=0) 22 0.128023D+01 0.107287 0.247037 Vib (V=0) 23 0.125565D+01 0.098869 0.227655 Vib (V=0) 24 0.121888D+01 0.085962 0.197935 Vib (V=0) 25 0.120052D+01 0.079369 0.182754 Vib (V=0) 26 0.118116D+01 0.072309 0.166498 Vib (V=0) 27 0.116602D+01 0.066706 0.153596 Vib (V=0) 28 0.115827D+01 0.063809 0.146925 Vib (V=0) 29 0.114075D+01 0.057189 0.131682 Vib (V=0) 30 0.113375D+01 0.054518 0.125532 Vib (V=0) 31 0.107910D+01 0.033064 0.076132 Vib (V=0) 32 0.107863D+01 0.032872 0.075692 Vib (V=0) 33 0.107583D+01 0.031742 0.073089 Vib (V=0) 34 0.107256D+01 0.030423 0.070052 Vib (V=0) 35 0.105874D+01 0.024787 0.057075 Vib (V=0) 36 0.105438D+01 0.022998 0.052954 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.395341D+09 8.596972 19.795260 Rotational 0.447659D+07 6.650948 15.314373 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 75 0.000069538 0.000082077 0.000036018 2 16 -0.000044749 -0.000056020 -0.000034212 3 16 0.000031739 -0.000036912 0.000044948 4 16 0.000011932 0.000026581 0.000081830 5 16 -0.000045428 0.000010806 0.000033060 6 8 -0.000040392 -0.000045247 0.000015795 7 6 -0.000009979 0.000017220 -0.000035421 8 6 -0.000044945 -0.000042366 0.000025263 9 6 -0.000020620 -0.000037480 0.000013411 10 6 -0.000036098 -0.000027524 -0.000104889 11 6 0.000070678 0.000037696 -0.000016784 12 6 0.000033357 -0.000001649 0.000000444 13 6 0.000052206 -0.000006862 0.000025732 14 6 -0.000027864 -0.000016531 -0.000010697 15 6 0.000000389 0.000016261 0.000055631 16 6 0.000024125 0.000019137 -0.000014097 17 1 0.000029890 0.000011320 0.000026939 18 1 -0.000009951 0.000032138 0.000040084 19 1 0.000044757 0.000002233 0.000027230 20 1 -0.000012009 0.000000495 0.000014820 21 1 0.000012829 0.000005099 -0.000008163 22 1 -0.000025610 0.000001211 -0.000023577 23 1 -0.000020371 -0.000022235 -0.000035731 24 1 -0.000026191 0.000011959 -0.000026003 25 1 -0.000008380 0.000007812 -0.000027801 26 1 -0.000001641 -0.000003610 -0.000005718 27 1 -0.000027196 0.000002048 -0.000059244 28 1 -0.000013101 0.000028911 -0.000046092 29 1 -0.000004277 -0.000008249 0.000021341 30 1 0.000009387 -0.000009417 -0.000008872 31 1 0.000027976 0.000001099 -0.000005244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104889 RMS 0.000032647 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061785 RMS 0.000014419 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00045 0.00053 0.00085 0.00105 0.00175 Eigenvalues --- 0.00337 0.00526 0.01098 0.01119 0.01240 Eigenvalues --- 0.01417 0.01753 0.02399 0.02564 0.03053 Eigenvalues --- 0.03293 0.03546 0.03595 0.03813 0.03893 Eigenvalues --- 0.04196 0.04226 0.04245 0.04269 0.04288 Eigenvalues --- 0.04321 0.04337 0.04404 0.04449 0.04458 Eigenvalues --- 0.04843 0.04879 0.05157 0.05434 0.06251 Eigenvalues --- 0.07526 0.07590 0.08371 0.09114 0.12046 Eigenvalues --- 0.12141 0.12267 0.12306 0.12436 0.13255 Eigenvalues --- 0.14022 0.14652 0.14697 0.14736 0.14757 Eigenvalues --- 0.14966 0.15078 0.15456 0.15510 0.15581 Eigenvalues --- 0.15734 0.15942 0.18159 0.18498 0.19068 Eigenvalues --- 0.24680 0.24845 0.25845 0.28695 0.29735 Eigenvalues --- 0.30953 0.32828 0.33046 0.33111 0.33172 Eigenvalues --- 0.33228 0.33446 0.33533 0.33641 0.33821 Eigenvalues --- 0.33901 0.34183 0.34256 0.34336 0.34347 Eigenvalues --- 0.34479 0.34535 0.34572 0.34737 0.35022 Eigenvalues --- 0.36235 0.51423 Angle between quadratic step and forces= 75.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00658783 RMS(Int)= 0.00005137 Iteration 2 RMS(Cart)= 0.00005333 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30401 -0.00004 0.00000 -0.00055 -0.00055 4.30346 R2 4.29400 -0.00002 0.00000 -0.00012 -0.00012 4.29388 R3 3.22566 0.00002 0.00000 0.00005 0.00005 3.22571 R4 4.38328 -0.00000 0.00000 -0.00023 -0.00023 4.38305 R5 4.41923 0.00001 0.00000 0.00193 0.00192 4.42115 R6 4.51087 0.00003 0.00000 0.00197 0.00197 4.51284 R7 4.45721 0.00001 0.00000 0.00015 0.00015 4.45736 R8 4.37783 0.00002 0.00000 -0.00151 -0.00151 4.37632 R9 4.02337 0.00005 0.00000 0.00052 0.00052 4.02389 R10 3.78054 -0.00004 0.00000 -0.00026 -0.00026 3.78028 R11 4.02101 0.00001 0.00000 0.00027 0.00027 4.02127 R12 2.73347 0.00004 0.00000 -0.00025 -0.00025 2.73322 R13 2.71695 -0.00002 0.00000 0.00047 0.00047 2.71742 R14 2.84450 -0.00002 0.00000 -0.00012 -0.00012 2.84438 R15 2.71977 0.00000 0.00000 -0.00003 -0.00002 2.71975 R16 2.83612 0.00001 0.00000 -0.00005 -0.00005 2.83607 R17 2.69927 0.00003 0.00000 -0.00000 -0.00000 2.69927 R18 2.83082 0.00000 0.00000 0.00010 0.00010 2.83092 R19 2.73043 0.00000 0.00000 0.00012 0.00013 2.73056 R20 2.83201 0.00004 0.00000 0.00006 0.00006 2.83207 R21 2.83567 -0.00001 0.00000 0.00005 0.00005 2.83573 R22 2.07668 0.00000 0.00000 0.00014 0.00014 2.07682 R23 2.08271 0.00001 0.00000 -0.00022 -0.00022 2.08249 R24 2.08469 -0.00002 0.00000 -0.00002 -0.00002 2.08467 R25 2.07431 -0.00002 0.00000 -0.00004 -0.00004 2.07427 R26 2.08377 -0.00000 0.00000 0.00002 0.00002 2.08379 R27 2.07903 -0.00003 0.00000 -0.00008 -0.00008 2.07895 R28 2.08344 -0.00002 0.00000 0.00000 0.00000 2.08345 R29 2.07575 -0.00002 0.00000 -0.00008 -0.00008 2.07566 R30 2.08404 -0.00001 0.00000 -0.00008 -0.00008 2.08396 R31 2.07655 -0.00001 0.00000 0.00008 0.00008 2.07663 R32 2.08266 -0.00004 0.00000 -0.00024 -0.00024 2.08241 R33 2.08453 -0.00000 0.00000 0.00000 0.00000 2.08454 R34 2.07695 -0.00003 0.00000 -0.00019 -0.00019 2.07677 R35 2.07955 -0.00001 0.00000 -0.00003 -0.00003 2.07952 R36 2.08360 -0.00001 0.00000 -0.00004 -0.00004 2.08356 A1 1.59703 -0.00001 0.00000 0.00012 0.00012 1.59715 A2 1.88614 0.00003 0.00000 0.00048 0.00048 1.88662 A3 1.71965 -0.00002 0.00000 -0.00181 -0.00181 1.71784 A4 2.34103 -0.00001 0.00000 -0.00238 -0.00237 2.33866 A5 2.53697 -0.00001 0.00000 0.00117 0.00117 2.53814 A6 1.95499 -0.00001 0.00000 0.00228 0.00228 1.95727 A7 1.51607 -0.00001 0.00000 0.00024 0.00025 1.51632 A8 1.92153 -0.00001 0.00000 -0.00060 -0.00060 1.92093 A9 1.61678 0.00002 0.00000 0.00240 0.00240 1.61918 A10 1.49611 0.00001 0.00000 -0.00001 -0.00001 1.49610 A11 1.99133 0.00001 0.00000 -0.00203 -0.00202 1.98931 A12 2.53176 0.00001 0.00000 -0.00037 -0.00038 2.53137 A13 2.22025 0.00001 0.00000 0.00330 0.00330 2.22355 A14 2.51285 -0.00001 0.00000 -0.00025 -0.00025 2.51259 A15 2.02175 -0.00002 0.00000 0.00185 0.00185 2.02360 A16 1.49266 -0.00002 0.00000 0.00073 0.00073 1.49339 A17 1.52760 -0.00000 0.00000 -0.00184 -0.00184 1.52577 A18 2.10269 0.00000 0.00000 -0.00277 -0.00277 2.09992 A19 1.03480 0.00000 0.00000 -0.00015 -0.00015 1.03465 A20 1.04117 -0.00000 0.00000 0.00001 0.00001 1.04118 A21 1.03566 0.00000 0.00000 -0.00039 -0.00039 1.03527 A22 1.05058 0.00000 0.00000 -0.00004 -0.00004 1.05054 A23 1.03529 0.00001 0.00000 0.00008 0.00008 1.03537 A24 1.90118 -0.00000 0.00000 0.00001 0.00001 1.90119 A25 1.73506 0.00001 0.00000 0.00023 0.00023 1.73529 A26 1.75429 -0.00001 0.00000 0.00011 0.00011 1.75440 A27 1.95362 0.00003 0.00000 0.00015 0.00015 1.95377 A28 2.08866 -0.00001 0.00000 -0.00041 -0.00041 2.08825 A29 1.88623 0.00001 0.00000 -0.00005 -0.00005 1.88618 A30 2.21088 0.00002 0.00000 -0.00062 -0.00062 2.21026 A31 2.18548 -0.00002 0.00000 0.00067 0.00067 2.18615 A32 2.19471 -0.00000 0.00000 0.00006 0.00006 2.19476 A33 1.87802 -0.00000 0.00000 0.00033 0.00033 1.87835 A34 2.21095 0.00001 0.00000 -0.00057 -0.00057 2.21037 A35 2.18768 -0.00000 0.00000 0.00031 0.00031 2.18799 A36 2.11942 0.00000 0.00000 0.00054 0.00054 2.11996 A37 1.89113 -0.00001 0.00000 -0.00029 -0.00029 1.89084 A38 2.22311 -0.00000 0.00000 -0.00005 -0.00005 2.22306 A39 2.16755 0.00001 0.00000 0.00035 0.00035 2.16790 A40 2.10589 -0.00002 0.00000 -0.00183 -0.00183 2.10405 A41 1.88949 0.00001 0.00000 0.00032 0.00032 1.88980 A42 2.17299 -0.00000 0.00000 0.00035 0.00035 2.17334 A43 2.22039 -0.00001 0.00000 -0.00073 -0.00073 2.21966 A44 2.18164 0.00001 0.00000 -0.00009 -0.00009 2.18155 A45 1.87908 0.00000 0.00000 -0.00030 -0.00030 1.87878 A46 2.20098 0.00000 0.00000 0.00100 0.00100 2.20198 A47 2.19765 -0.00001 0.00000 -0.00081 -0.00081 2.19685 A48 1.94019 0.00002 0.00000 0.00019 0.00019 1.94038 A49 1.94117 -0.00006 0.00000 -0.00081 -0.00081 1.94036 A50 1.92745 0.00001 0.00000 0.00037 0.00037 1.92782 A51 1.87569 0.00002 0.00000 0.00023 0.00023 1.87591 A52 1.89235 -0.00000 0.00000 -0.00019 -0.00019 1.89216 A53 1.88494 0.00002 0.00000 0.00023 0.00023 1.88517 A54 1.94617 -0.00000 0.00000 -0.00019 -0.00019 1.94598 A55 1.91164 -0.00000 0.00000 -0.00023 -0.00023 1.91141 A56 1.94419 0.00000 0.00000 0.00024 0.00024 1.94443 A57 1.88872 -0.00000 0.00000 -0.00008 -0.00008 1.88864 A58 1.88449 0.00001 0.00000 0.00029 0.00029 1.88478 A59 1.88678 -0.00000 0.00000 -0.00002 -0.00002 1.88676 A60 1.92817 0.00001 0.00000 0.00026 0.00026 1.92843 A61 1.95161 -0.00001 0.00000 -0.00020 -0.00020 1.95141 A62 1.91896 0.00000 0.00000 -0.00003 -0.00003 1.91893 A63 1.89755 -0.00000 0.00000 0.00001 0.00001 1.89756 A64 1.87479 -0.00000 0.00000 -0.00025 -0.00025 1.87454 A65 1.89072 0.00001 0.00000 0.00021 0.00021 1.89092 A66 1.94917 -0.00000 0.00000 -0.00025 -0.00025 1.94892 A67 1.92759 -0.00000 0.00000 -0.00025 -0.00025 1.92734 A68 1.92199 0.00002 0.00000 0.00060 0.00060 1.92258 A69 1.89644 -0.00001 0.00000 -0.00030 -0.00030 1.89614 A70 1.88944 -0.00001 0.00000 -0.00039 -0.00039 1.88905 A71 1.87731 -0.00000 0.00000 0.00061 0.00061 1.87791 A72 1.93944 0.00000 0.00000 0.00047 0.00047 1.93991 A73 1.94983 -0.00000 0.00000 -0.00028 -0.00028 1.94954 A74 1.90996 -0.00001 0.00000 -0.00002 -0.00002 1.90994 A75 1.88850 0.00001 0.00000 -0.00005 -0.00005 1.88844 A76 1.88876 0.00000 0.00000 -0.00010 -0.00010 1.88866 A77 1.88556 0.00000 0.00000 -0.00003 -0.00003 1.88553 D1 -0.43419 -0.00000 0.00000 -0.00014 -0.00014 -0.43433 D2 1.51571 -0.00001 0.00000 -0.00066 -0.00066 1.51506 D3 -2.05544 -0.00002 0.00000 -0.00253 -0.00253 -2.05797 D4 -1.92637 -0.00001 0.00000 -0.00036 -0.00036 -1.92673 D5 -2.86279 0.00001 0.00000 0.00256 0.00256 -2.86023 D6 -3.11368 -0.00001 0.00000 -0.00172 -0.00172 -3.11540 D7 -2.65404 -0.00001 0.00000 -0.00344 -0.00344 -2.65748 D8 -0.11479 0.00002 0.00000 0.00059 0.00059 -0.11421 D9 -2.03247 -0.00001 0.00000 0.00012 0.00012 -2.03235 D10 1.60628 -0.00000 0.00000 -0.00114 -0.00114 1.60514 D11 2.22655 0.00001 0.00000 -0.00180 -0.00180 2.22475 D12 2.60729 0.00001 0.00000 0.00036 0.00035 2.60764 D13 2.22056 0.00000 0.00000 0.00541 0.00541 2.22597 D14 1.40720 -0.00001 0.00000 0.00095 0.00096 1.40816 D15 0.84084 -0.00003 0.00000 -0.00275 -0.00275 0.83809 D16 -0.76341 -0.00002 0.00000 -0.00314 -0.00314 -0.76655 D17 -3.03929 -0.00001 0.00000 -0.00601 -0.00601 -3.04530 D18 -2.79875 -0.00002 0.00000 0.00077 0.00077 -2.79799 D19 2.77069 -0.00002 0.00000 0.00092 0.00092 2.77162 D20 1.91483 -0.00000 0.00000 -0.00493 -0.00492 1.90990 D21 0.37998 -0.00001 0.00000 -0.00534 -0.00534 0.37464 D22 -1.54475 0.00001 0.00000 -0.00485 -0.00485 -1.54960 D23 -2.76560 -0.00001 0.00000 -0.00054 -0.00054 -2.76614 D24 2.78647 -0.00001 0.00000 -0.00077 -0.00077 2.78570 D25 -2.49460 -0.00003 0.00000 -0.00710 -0.00711 -2.50171 D26 1.44546 -0.00001 0.00000 -0.00483 -0.00483 1.44062 D27 -0.47494 0.00001 0.00000 -0.00434 -0.00434 -0.47928 D28 2.80766 0.00001 0.00000 -0.00038 -0.00038 2.80728 D29 -2.73761 -0.00000 0.00000 -0.00007 -0.00007 -2.73768 D30 -1.28200 -0.00001 0.00000 -0.00309 -0.00309 -1.28510 D31 2.75133 0.00000 0.00000 -0.00769 -0.00769 2.74364 D32 0.61174 0.00002 0.00000 -0.00312 -0.00313 0.60862 D33 -2.80146 0.00001 0.00000 0.00053 0.00053 -2.80093 D34 2.74439 -0.00000 0.00000 0.00068 0.00068 2.74507 D35 -0.22473 -0.00002 0.00000 -0.00514 -0.00514 -0.22987 D36 -1.78692 0.00000 0.00000 -0.00527 -0.00527 -1.79219 D37 1.68042 0.00001 0.00000 -0.00483 -0.00483 1.67559 D38 -2.78375 -0.00001 0.00000 -0.00132 -0.00132 -2.78507 D39 2.77944 -0.00001 0.00000 -0.00098 -0.00098 2.77846 D40 0.87636 0.00000 0.00000 -0.00022 -0.00022 0.87613 D41 -0.87142 0.00003 0.00000 0.00065 0.00065 -0.87078 D42 0.64784 -0.00002 0.00000 -0.00079 -0.00078 0.64705 D43 0.03824 -0.00000 0.00000 -0.00012 -0.00012 0.03812 D44 3.06173 0.00000 0.00000 0.00059 0.00059 3.06232 D45 -3.13901 -0.00001 0.00000 -0.00025 -0.00025 -3.13926 D46 -0.11551 -0.00001 0.00000 0.00046 0.00046 -0.11506 D47 -0.02527 0.00001 0.00000 -0.00019 -0.00019 -0.02546 D48 -3.05962 0.00001 0.00000 0.00089 0.00089 -3.05873 D49 -3.13186 0.00002 0.00000 -0.00003 -0.00003 -3.13189 D50 0.11698 0.00002 0.00000 0.00105 0.00105 0.11803 D51 1.28581 -0.00001 0.00000 -0.01940 -0.01940 1.26641 D52 -0.80357 -0.00001 0.00000 -0.01927 -0.01927 -0.82284 D53 -2.89613 0.00000 0.00000 -0.01927 -0.01927 -2.91540 D54 -0.28076 -0.00001 0.00000 -0.01990 -0.01990 -0.30066 D55 -2.37014 -0.00001 0.00000 -0.01977 -0.01977 -2.38991 D56 1.82048 0.00001 0.00000 -0.01977 -0.01977 1.80071 D57 2.81934 -0.00002 0.00000 -0.02008 -0.02008 2.79927 D58 0.72996 -0.00002 0.00000 -0.01995 -0.01995 0.71002 D59 -1.36260 -0.00001 0.00000 -0.01995 -0.01995 -1.38255 D60 -0.03670 -0.00000 0.00000 0.00039 0.00039 -0.03631 D61 -3.12287 0.00000 0.00000 0.00007 0.00007 -3.12280 D62 -3.06218 -0.00001 0.00000 -0.00023 -0.00023 -3.06241 D63 0.13483 -0.00000 0.00000 -0.00055 -0.00055 0.13428 D64 -1.19305 0.00000 0.00000 0.00002 0.00002 -1.19303 D65 3.00004 0.00001 0.00000 0.00039 0.00039 3.00043 D66 0.91362 0.00001 0.00000 0.00041 0.00041 0.91404 D67 0.41861 -0.00001 0.00000 -0.00132 -0.00132 0.41729 D68 -1.67148 -0.00000 0.00000 -0.00095 -0.00095 -1.67243 D69 2.52528 0.00000 0.00000 -0.00092 -0.00092 2.52436 D70 -2.86111 -0.00000 0.00000 -0.00051 -0.00051 -2.86162 D71 1.33199 0.00000 0.00000 -0.00014 -0.00014 1.33185 D72 -0.75444 0.00001 0.00000 -0.00011 -0.00011 -0.75455 D73 0.02123 0.00001 0.00000 -0.00052 -0.00052 0.02071 D74 -3.09485 0.00002 0.00000 0.00178 0.00178 -3.09307 D75 3.10958 -0.00000 0.00000 -0.00022 -0.00022 3.10936 D76 -0.00650 0.00002 0.00000 0.00208 0.00208 -0.00443 D77 0.68153 -0.00001 0.00000 -0.00967 -0.00967 0.67185 D78 -1.43442 -0.00000 0.00000 -0.00973 -0.00973 -1.44415 D79 2.74779 -0.00000 0.00000 -0.00984 -0.00984 2.73795 D80 2.22541 -0.00001 0.00000 -0.00913 -0.00913 2.21628 D81 0.10946 -0.00001 0.00000 -0.00919 -0.00919 0.10028 D82 -1.99152 -0.00001 0.00000 -0.00930 -0.00930 -2.00081 D83 -0.85258 -0.00000 0.00000 -0.00948 -0.00948 -0.86206 D84 -2.96853 0.00000 0.00000 -0.00954 -0.00953 -2.97806 D85 1.21368 0.00000 0.00000 -0.00965 -0.00965 1.20403 D86 0.00260 -0.00001 0.00000 0.00043 0.00043 0.00303 D87 3.03720 -0.00001 0.00000 -0.00050 -0.00050 3.03670 D88 3.11779 -0.00003 0.00000 -0.00192 -0.00192 3.11587 D89 -0.13079 -0.00002 0.00000 -0.00286 -0.00286 -0.13365 D90 1.31105 -0.00001 0.00000 -0.01619 -0.01619 1.29486 D91 -0.80143 -0.00000 0.00000 -0.01547 -0.01547 -0.81690 D92 -2.87232 -0.00001 0.00000 -0.01644 -0.01644 -2.88876 D93 2.89038 -0.00002 0.00000 -0.01627 -0.01627 2.87410 D94 0.77790 -0.00001 0.00000 -0.01555 -0.01555 0.76234 D95 -1.29299 -0.00002 0.00000 -0.01652 -0.01652 -1.30952 D96 -0.22079 -0.00000 0.00000 -0.01355 -0.01355 -0.23434 D97 -2.33327 0.00001 0.00000 -0.01283 -0.01283 -2.34611 D98 1.87902 -0.00000 0.00000 -0.01380 -0.01380 1.86522 D99 1.19405 0.00001 0.00000 0.00126 0.00126 1.19531 D100 -0.91696 -0.00000 0.00000 0.00119 0.00119 -0.91577 D101 -3.00432 0.00000 0.00000 0.00142 0.00142 -3.00290 D102 -0.42162 0.00000 0.00000 0.00011 0.00011 -0.42151 D103 -2.53264 -0.00000 0.00000 0.00005 0.00005 -2.53259 D104 1.66319 -0.00000 0.00000 0.00028 0.00028 1.66347 D105 2.84625 0.00000 0.00000 0.00132 0.00132 2.84757 D106 0.73523 -0.00000 0.00000 0.00126 0.00126 0.73649 D107 -1.35213 -0.00000 0.00000 0.00149 0.00149 -1.35064 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.038656 0.001800 NO RMS Displacement 0.006588 0.001200 NO Predicted change in Energy=-2.258899D-06 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2773 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2722 -DE/DX = 0.0 ! ! R3 R(1,6) 1.707 -DE/DX = 0.0 ! ! R4 R(1,7) 2.3194 -DE/DX = 0.0 ! ! R5 R(1,8) 2.3396 -DE/DX = 0.0 ! ! R6 R(1,9) 2.3881 -DE/DX = 0.0 ! ! R7 R(1,10) 2.3587 -DE/DX = 0.0 ! ! R8 R(1,11) 2.3158 -DE/DX = 0.0 ! ! R9 R(2,3) 2.1293 -DE/DX = 0.0 ! ! R10 R(3,4) 2.0004 -DE/DX = 0.0 ! ! R11 R(4,5) 2.128 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4464 -DE/DX = 0.0 ! ! R13 R(7,11) 1.438 -DE/DX = 0.0 ! ! R14 R(7,12) 1.5052 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4392 -DE/DX = 0.0 ! ! R16 R(8,13) 1.5008 -DE/DX = 0.0 ! ! R17 R(9,10) 1.4284 -DE/DX = 0.0 ! ! R18 R(9,14) 1.4981 -DE/DX = 0.0 ! ! R19 R(10,11) 1.4449 -DE/DX = 0.0 ! ! R20 R(10,15) 1.4987 -DE/DX = 0.0 ! ! R21 R(11,16) 1.5006 -DE/DX = 0.0 ! ! R22 R(12,17) 1.099 -DE/DX = 0.0 ! ! R23 R(12,18) 1.102 -DE/DX = 0.0 ! ! R24 R(12,19) 1.1032 -DE/DX = 0.0 ! ! R25 R(13,20) 1.0977 -DE/DX = 0.0 ! ! R26 R(13,21) 1.1027 -DE/DX = 0.0 ! ! R27 R(13,22) 1.1001 -DE/DX = 0.0 ! ! R28 R(14,23) 1.1025 -DE/DX = 0.0 ! ! R29 R(14,24) 1.0984 -DE/DX = 0.0 ! ! R30 R(14,25) 1.1028 -DE/DX = 0.0 ! ! R31 R(15,26) 1.0989 -DE/DX = 0.0 ! ! R32 R(15,27) 1.102 -DE/DX = 0.0 ! ! R33 R(15,28) 1.1031 -DE/DX = 0.0 ! ! R34 R(16,29) 1.099 -DE/DX = 0.0 ! ! R35 R(16,30) 1.1004 -DE/DX = 0.0 ! ! R36 R(16,31) 1.1026 -DE/DX = 0.0 ! ! A1 A(2,1,5) 91.5101 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.0954 -DE/DX = 0.0 ! ! A3 A(2,1,7) 98.4248 -DE/DX = 0.0 ! ! A4 A(2,1,8) 133.9953 -DE/DX = 0.0 ! ! A5 A(2,1,9) 145.4245 -DE/DX = 0.0 ! ! A6 A(2,1,10) 112.1435 -DE/DX = 0.0 ! ! A7 A(2,1,11) 86.8785 -DE/DX = 0.0 ! ! A8 A(5,1,6) 110.0613 -DE/DX = 0.0 ! ! A9 A(5,1,7) 92.7722 -DE/DX = 0.0 ! ! A10 A(5,1,8) 85.7203 -DE/DX = 0.0 ! ! A11 A(5,1,9) 113.9791 -DE/DX = 0.0 ! ! A12 A(5,1,10) 145.0371 -DE/DX = 0.0 ! ! A13 A(5,1,11) 127.4 -DE/DX = 0.0 ! ! A14 A(6,1,7) 143.961 -DE/DX = 0.0 ! ! A15 A(6,1,8) 115.944 -DE/DX = 0.0 ! ! A16 A(6,1,9) 85.5651 -DE/DX = 0.0 ! ! A17 A(6,1,10) 87.4199 -DE/DX = 0.0 ! ! A18 A(6,1,11) 120.3167 -DE/DX = 0.0 ! ! A19 A(7,1,9) 59.2809 -DE/DX = 0.0 ! ! A20 A(7,1,10) 59.655 -DE/DX = 0.0 ! ! A21 A(8,1,10) 59.3168 -DE/DX = 0.0 ! ! A22 A(8,1,11) 60.1916 -DE/DX = 0.0 ! ! A23 A(9,1,11) 59.3225 -DE/DX = 0.0 ! ! A24 A(1,2,3) 108.9302 -DE/DX = 0.0 ! ! A25 A(2,3,4) 99.4248 -DE/DX = 0.0 ! ! A26 A(3,4,5) 100.5195 -DE/DX = 0.0 ! ! A27 A(1,5,4) 111.9429 -DE/DX = 0.0 ! ! A28 A(1,7,12) 119.6478 -DE/DX = 0.0 ! ! A29 A(8,7,11) 108.0701 -DE/DX = 0.0 ! ! A30 A(8,7,12) 126.6385 -DE/DX = 0.0 ! ! A31 A(11,7,12) 125.2571 -DE/DX = 0.0 ! ! A32 A(1,8,13) 125.7507 -DE/DX = 0.0 ! ! A33 A(7,8,9) 107.6217 -DE/DX = 0.0 ! ! A34 A(7,8,13) 126.6451 -DE/DX = 0.0 ! ! A35 A(9,8,13) 125.3625 -DE/DX = 0.0 ! ! A36 A(1,9,14) 121.4649 -DE/DX = 0.0 ! ! A37 A(8,9,10) 108.3372 -DE/DX = 0.0 ! ! A38 A(8,9,14) 127.372 -DE/DX = 0.0 ! ! A39 A(10,9,14) 124.2115 -DE/DX = 0.0 ! ! A40 A(1,10,15) 120.5534 -DE/DX = 0.0 ! ! A41 A(9,10,11) 108.2778 -DE/DX = 0.0 ! ! A42 A(9,10,15) 124.5235 -DE/DX = 0.0 ! ! A43 A(11,10,15) 127.1769 -DE/DX = 0.0 ! ! A44 A(1,11,16) 124.9938 -DE/DX = 0.0 ! ! A45 A(7,11,10) 107.6461 -DE/DX = 0.0 ! ! A46 A(7,11,16) 126.1644 -DE/DX = 0.0 ! ! A47 A(10,11,16) 125.87 -DE/DX = 0.0 ! ! A48 A(7,12,17) 111.1755 -DE/DX = 0.0 ! ! A49 A(7,12,18) 111.1742 -DE/DX = -0.0001 ! ! A50 A(7,12,19) 110.4558 -DE/DX = 0.0 ! ! A51 A(17,12,18) 107.482 -DE/DX = 0.0 ! ! A52 A(17,12,19) 108.4128 -DE/DX = 0.0 ! ! A53 A(18,12,19) 108.0123 -DE/DX = 0.0 ! ! A54 A(8,13,20) 111.4963 -DE/DX = 0.0 ! ! A55 A(8,13,21) 109.5159 -DE/DX = 0.0 ! ! A56 A(8,13,22) 111.4075 -DE/DX = 0.0 ! ! A57 A(20,13,21) 108.2112 -DE/DX = 0.0 ! ! A58 A(20,13,22) 107.9897 -DE/DX = 0.0 ! ! A59 A(21,13,22) 108.1035 -DE/DX = 0.0 ! ! A60 A(9,14,23) 110.4909 -DE/DX = 0.0 ! ! A61 A(9,14,24) 111.8075 -DE/DX = 0.0 ! ! A62 A(9,14,25) 109.9467 -DE/DX = 0.0 ! ! A63 A(23,14,24) 108.7219 -DE/DX = 0.0 ! ! A64 A(23,14,25) 107.403 -DE/DX = 0.0 ! ! A65 A(24,14,25) 108.3419 -DE/DX = 0.0 ! ! A66 A(10,15,26) 111.665 -DE/DX = 0.0 ! ! A67 A(10,15,27) 110.4282 -DE/DX = 0.0 ! ! A68 A(10,15,28) 110.156 -DE/DX = 0.0 ! ! A69 A(26,15,27) 108.6407 -DE/DX = 0.0 ! ! A70 A(26,15,28) 108.2348 -DE/DX = 0.0 ! ! A71 A(27,15,28) 107.5964 -DE/DX = 0.0 ! ! A72 A(11,16,29) 111.1488 -DE/DX = 0.0 ! ! A73 A(11,16,30) 111.7007 -DE/DX = 0.0 ! ! A74 A(11,16,31) 109.4314 -DE/DX = 0.0 ! ! A75 A(29,16,30) 108.1998 -DE/DX = 0.0 ! ! A76 A(29,16,31) 108.2125 -DE/DX = 0.0 ! ! A77 A(30,16,31) 108.033 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -24.8855 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 86.8063 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -117.913 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -110.3937 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) -163.8792 -DE/DX = 0.0 ! ! D6 D(10,1,2,3) -178.4991 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -152.2622 -DE/DX = 0.0 ! ! D8 D(2,1,5,4) -6.5436 -DE/DX = 0.0 ! ! D9 D(6,1,5,4) -116.4451 -DE/DX = 0.0 ! ! D10 D(7,1,5,4) 91.968 -DE/DX = 0.0 ! ! D11 D(8,1,5,4) 127.4685 -DE/DX = 0.0 ! ! D12 D(9,1,5,4) 149.4069 -DE/DX = 0.0 ! ! D13 D(10,1,5,4) 127.5388 -DE/DX = 0.0 ! ! D14 D(11,1,5,4) 80.6814 -DE/DX = 0.0 ! ! D15 D(2,1,7,12) 48.0192 -DE/DX = 0.0 ! ! D16 D(5,1,7,12) -43.9203 -DE/DX = 0.0 ! ! D17 D(6,1,7,12) -174.483 -DE/DX = 0.0 ! ! D18 D(9,1,7,12) -160.3127 -DE/DX = 0.0 ! ! D19 D(10,1,7,12) 158.802 -DE/DX = 0.0 ! ! D20 D(2,1,8,13) 109.4295 -DE/DX = 0.0 ! ! D21 D(5,1,8,13) 21.465 -DE/DX = 0.0 ! ! D22 D(6,1,8,13) -88.7856 -DE/DX = 0.0 ! ! D23 D(10,1,8,13) -158.4882 -DE/DX = 0.0 ! ! D24 D(11,1,8,13) 159.6087 -DE/DX = 0.0 ! ! D25 D(2,1,9,14) -143.3373 -DE/DX = 0.0 ! ! D26 D(5,1,9,14) 82.5417 -DE/DX = 0.0 ! ! D27 D(6,1,9,14) -27.4607 -DE/DX = 0.0 ! ! D28 D(7,1,9,14) 160.8453 -DE/DX = 0.0 ! ! D29 D(11,1,9,14) -156.8575 -DE/DX = 0.0 ! ! D30 D(2,1,10,15) -73.6306 -DE/DX = 0.0 ! ! D31 D(5,1,10,15) 157.1992 -DE/DX = 0.0 ! ! D32 D(6,1,10,15) 34.8713 -DE/DX = 0.0 ! ! D33 D(7,1,10,15) -160.4812 -DE/DX = 0.0 ! ! D34 D(8,1,10,15) 157.2807 -DE/DX = 0.0 ! ! D35 D(2,1,11,16) -13.1703 -DE/DX = 0.0 ! ! D36 D(5,1,11,16) -102.6849 -DE/DX = 0.0 ! ! D37 D(6,1,11,16) 96.0043 -DE/DX = 0.0 ! ! D38 D(8,1,11,16) -159.5728 -DE/DX = 0.0 ! ! D39 D(9,1,11,16) 159.1942 -DE/DX = 0.0 ! ! D40 D(1,2,3,4) 50.1988 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) -49.8918 -DE/DX = 0.0 ! ! D42 D(3,4,5,1) 37.0733 -DE/DX = 0.0 ! ! D43 D(11,7,8,9) 2.1841 -DE/DX = 0.0 ! ! D44 D(11,7,8,13) 175.458 -DE/DX = 0.0 ! ! D45 D(12,7,8,9) -179.8661 -DE/DX = 0.0 ! ! D46 D(12,7,8,13) -6.5922 -DE/DX = 0.0 ! ! D47 D(8,7,11,10) -1.4587 -DE/DX = 0.0 ! ! D48 D(8,7,11,16) -175.252 -DE/DX = 0.0 ! ! D49 D(12,7,11,10) -179.444 -DE/DX = 0.0 ! ! D50 D(12,7,11,16) 6.7626 -DE/DX = 0.0 ! ! D51 D(1,7,12,17) 72.5602 -DE/DX = 0.0 ! ! D52 D(1,7,12,18) -47.1451 -DE/DX = 0.0 ! ! D53 D(1,7,12,19) -167.0402 -DE/DX = 0.0 ! ! D54 D(8,7,12,17) -17.2267 -DE/DX = 0.0 ! ! D55 D(8,7,12,18) -136.932 -DE/DX = 0.0 ! ! D56 D(8,7,12,19) 103.1729 -DE/DX = 0.0 ! ! D57 D(11,7,12,17) 160.3862 -DE/DX = 0.0 ! ! D58 D(11,7,12,18) 40.6809 -DE/DX = 0.0 ! ! D59 D(11,7,12,19) -79.2142 -DE/DX = 0.0 ! ! D60 D(7,8,9,10) -2.0802 -DE/DX = 0.0 ! ! D61 D(7,8,9,14) -178.9234 -DE/DX = 0.0 ! ! D62 D(13,8,9,10) -175.4631 -DE/DX = 0.0 ! ! D63 D(13,8,9,14) 7.6937 -DE/DX = 0.0 ! ! D64 D(1,8,13,20) -68.3557 -DE/DX = 0.0 ! ! D65 D(1,8,13,21) 171.9122 -DE/DX = 0.0 ! ! D66 D(1,8,13,22) 52.3704 -DE/DX = 0.0 ! ! D67 D(7,8,13,20) 23.9089 -DE/DX = 0.0 ! ! D68 D(7,8,13,21) -95.8232 -DE/DX = 0.0 ! ! D69 D(7,8,13,22) 144.635 -DE/DX = 0.0 ! ! D70 D(9,8,13,20) -163.9585 -DE/DX = 0.0 ! ! D71 D(9,8,13,21) 76.3094 -DE/DX = 0.0 ! ! D72 D(9,8,13,22) -43.2324 -DE/DX = 0.0 ! ! D73 D(8,9,10,11) 1.1866 -DE/DX = 0.0 ! ! D74 D(8,9,10,15) -177.22 -DE/DX = 0.0 ! ! D75 D(14,9,10,11) 178.153 -DE/DX = 0.0 ! ! D76 D(14,9,10,15) -0.2536 -DE/DX = 0.0 ! ! D77 D(1,9,14,23) 38.4943 -DE/DX = 0.0 ! ! D78 D(1,9,14,24) -82.7438 -DE/DX = 0.0 ! ! D79 D(1,9,14,25) 156.8727 -DE/DX = 0.0 ! ! D80 D(8,9,14,23) 126.9835 -DE/DX = 0.0 ! ! D81 D(8,9,14,24) 5.7454 -DE/DX = 0.0 ! ! D82 D(8,9,14,25) -114.6381 -DE/DX = 0.0 ! ! D83 D(10,9,14,23) -49.3924 -DE/DX = 0.0 ! ! D84 D(10,9,14,24) -170.6305 -DE/DX = 0.0 ! ! D85 D(10,9,14,25) 68.986 -DE/DX = 0.0 ! ! D86 D(9,10,11,7) 0.1737 -DE/DX = 0.0 ! ! D87 D(9,10,11,16) 173.9902 -DE/DX = 0.0 ! ! D88 D(15,10,11,7) 178.526 -DE/DX = 0.0 ! ! D89 D(15,10,11,16) -7.6574 -DE/DX = 0.0 ! ! D90 D(1,10,15,26) 74.1901 -DE/DX = 0.0 ! ! D91 D(1,10,15,27) -46.8049 -DE/DX = 0.0 ! ! D92 D(1,10,15,28) -165.5136 -DE/DX = 0.0 ! ! D93 D(9,10,15,26) 164.674 -DE/DX = 0.0 ! ! D94 D(9,10,15,27) 43.679 -DE/DX = 0.0 ! ! D95 D(9,10,15,28) -75.0297 -DE/DX = 0.0 ! ! D96 D(11,10,15,26) -13.4269 -DE/DX = 0.0 ! ! D97 D(11,10,15,27) -134.422 -DE/DX = 0.0 ! ! D98 D(11,10,15,28) 106.8694 -DE/DX = 0.0 ! ! D99 D(1,11,16,29) 68.4862 -DE/DX = 0.0 ! ! D100 D(1,11,16,30) -52.47 -DE/DX = 0.0 ! ! D101 D(1,11,16,31) -172.0534 -DE/DX = 0.0 ! ! D102 D(7,11,16,29) -24.1507 -DE/DX = 0.0 ! ! D103 D(7,11,16,30) -145.1068 -DE/DX = 0.0 ! ! D104 D(7,11,16,31) 95.3097 -DE/DX = 0.0 ! ! D105 D(10,11,16,29) 163.1537 -DE/DX = 0.0 ! ! D106 D(10,11,16,30) 42.1976 -DE/DX = 0.0 ! ! D107 D(10,11,16,31) -77.3859 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.410984D+01 0.104462D+02 0.348447D+02 x -0.318437D+01 -0.809386D+01 -0.269982D+02 y -0.149276D+01 -0.379423D+01 -0.126562D+02 z -0.212656D+01 -0.540517D+01 -0.180297D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.349048D+03 0.517236D+02 0.575503D+02 aniso 0.147462D+03 0.218517D+02 0.243133D+02 xx 0.430047D+03 0.637264D+02 0.709051D+02 yx 0.367452D+02 0.544508D+01 0.605846D+01 yy 0.339408D+03 0.502951D+02 0.559609D+02 zx -0.138279D+01 -0.204908D+00 -0.227991D+00 zy 0.483388D+01 0.716307D+00 0.796999D+00 zz 0.277689D+03 0.411493D+02 0.457848D+02 ---------------------------------------------------------------------- Dipole orientation: 75 -13.80645830 11.15527831 -10.70769836 16 -12.92579419 7.69391634 -13.10934372 16 -11.63937772 8.90603712 -16.72367302 16 -8.99806721 11.38451598 -15.64056838 16 -11.08635448 13.57053873 -12.98936930 8 -16.84871774 12.04268876 -11.30939931 6 -10.86922206 10.49970763 -7.52084802 6 -11.93236651 12.99068255 -7.15120678 6 -14.56172614 12.67880583 -6.52961776 6 -15.14609081 10.04460673 -6.60422167 6 -12.86387285 8.67919881 -7.22259297 6 -8.17467686 9.88533383 -8.19399407 6 -10.51612475 15.44748007 -7.10654808 6 -16.46075510 14.71579496 -6.02177924 6 -17.72652377 8.96096120 -6.17135813 6 -12.57187606 5.85887973 -7.26229277 1 -7.17888566 11.56243732 -8.90696065 1 -8.08209134 8.42580376 -9.67686200 1 -7.15158863 9.17221512 -6.52346280 1 -8.72606236 15.31238097 -8.14586354 1 -10.08699522 15.96839225 -5.13510285 1 -11.63435543 16.98293150 -7.95172636 1 -18.14690742 14.45476134 -7.21739362 1 -15.67859992 16.60555011 -6.37643731 1 -17.08474307 14.62694341 -4.03533267 1 -17.83885274 6.97957075 -6.78252076 1 -19.16026032 10.06012798 -7.20754769 1 -18.21025544 9.04793751 -4.14559623 1 -10.87204974 5.29719005 -8.31530454 1 -14.21382023 4.92750050 -8.13469506 1 -12.39172695 5.15307896 -5.31017501 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.410984D+01 0.104462D+02 0.348447D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.410984D+01 0.104462D+02 0.348447D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.349048D+03 0.517236D+02 0.575503D+02 aniso 0.147462D+03 0.218517D+02 0.243133D+02 xx 0.329910D+03 0.488876D+02 0.543948D+02 yx 0.897724D+01 0.133029D+01 0.148015D+01 yy 0.318546D+03 0.472037D+02 0.525212D+02 zx -0.685472D+02 -0.101577D+02 -0.113019D+02 zy 0.242628D+02 0.359538D+01 0.400040D+01 zz 0.398688D+03 0.590795D+02 0.657348D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX3-5-26\Freq\RMN15L\def2TZVPP\C10H15O1Re1S4\RZEPA\26-Feb-202 6\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15L/def2TZVPP Freq\\GEKCAA\\0,1\Re,1.0695463696,-1.9768116372,10.7368651927\S,1.9962 033401,0.0707955842,10.368084982\S,4.0085131664,0.0535794087,11.063260 4678\S,4.6524108169,-1.6113516115,10.1600957313\S,3.1120468242,-2.9721 997015,10.7105602568\O,0.430371465,-1.9913564006,12.3195553464\C,0.637 9367758,-2.5608593777,8.533951237\C,0.3908345131,-3.7311317543,9.34742 45661\C,-0.735554893,-3.4418636896,10.1953573691\C,-1.1503841513,-2.09 74070868,9.9490736208\C,-0.3009495472,-1.5428104593,8.9202084865\C,1.7 154084408,-2.3990787615,7.4953772647\C,1.0665816103,-5.0657600205,9.22 67281326\C,-1.3512074941,-4.3373103126,11.2264566641\C,-2.2594889099,- 1.4037709771,10.6802824032\C,-0.4680788196,-0.2011432921,8.2692730367\ H,2.4908037081,-3.1700978591,7.6046569275\H,2.2097749397,-1.4179476321 ,7.5829127249\H,1.287682313,-2.4760159354,6.4814180482\H,2.0519541154, -4.9764024294,8.7513867247\H,0.4466275839,-5.7384890064,8.61109514\H,1 .2061781915,-5.5354498761,10.2117627249\H,-1.4258707978,-3.8158990689, 12.1950057078\H,-0.770178802,-5.2589786865,11.3660939018\H,-2.37396348 02,-4.6149475031,10.9213094549\H,-2.239286733,-0.3179288426,10.5128473 359\H,-2.1852978573,-1.5949830565,11.7631236967\H,-3.2362518873,-1.787 6846758,10.3406582239\H,0.4521834774,0.1058186268,7.752686614\H,-0.726 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THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Writing WrtUnf raw file "Rawbinaryarray.baf" Gaussian matrix elements Version 2 NLab=11 Len12L=4 Len4L=4 Write SHELL TO ATOM MAP from file 0 offset 0 length 283 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 283 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 283 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 472 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 472 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 472 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 849 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 31 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 72 to matrix element file. Write BOND TYPES from file 0 offset 0 length 72 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 31 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 31 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 31 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 31 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 31 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 124 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 31 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 31 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 31 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 31 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 31 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 31 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 31 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 31 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 93 to matrix element file. Write NUCLEAR FORCE CONSTANTS from file 10585 offset 0 length 4371 to matrix element file. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write ELECTRIC DIPOLE POLARIZABILITY from file 0 offset 0 length 6 to matrix element file. Write ELECTRIC DIPOLE DERIVATIVES from file 0 offset 0 length 279 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 93 to matrix element file. Write TRAJ SCALARS from file 0 offset 0 length 16 to matrix element file. Write TRAJ NSTEP from file 0 offset 0 length 1 to matrix element file. Write TRAJ RESULTS from file 0 offset 0 length 188 to matrix element file. Write RED INT COORD DIMS from file 0 offset 0 length 4 to matrix element file. Write RED INT COORD ATOMS from file 0 offset 0 length 880 to matrix element file. Write RED INT COORD VALS from file 0 offset 0 length 220 to matrix element file. Write RED INT COORD IFLAGS from file 0 offset 0 length 220 to matrix element file. Write RED INT COORD RFLAGS from file 0 offset 0 length 220 to matrix element file. Write RED INT COORD CONSTRAINT from file 0 offset 0 length 440 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 300700 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 300700 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 300700 length 300700 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 300700 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 600625 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 902100 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 775 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 600625 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 300700 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 300700 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 300700 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 300700 to matrix element file. Write TRANS MO COEFFICIENTS from file 10548 offset 0 length 600625 to matrix element file. No 2e integrals to process. Job cpu time: 1 days 13 hours 5 minutes 30.8 seconds. Elapsed time: 0 days 0 hours 17 minutes 33.4 seconds. File lengths (MBytes): RWF= 2112 Int= 0 D2E= 0 Chk= 72 Scr= 16 Normal termination of Gaussian 16 at Thu Feb 26 00:55:26 2026.